Fix: Use UMA's gradio_molecule3d and examples, compile on startup

app.py

@@ -1,14 +1,15 @@
 import os
 os.environ["TORCH_DYNAMO_DISABLE"] = "1"
+import subprocess
+import sys
+from pathlib import Path
 import tempfile
 import numpy as np
 import gradio as gr
 from ase.io import read, write
 from ase.io.trajectory import Trajectory
-from gradio_molecule3d import Molecule3D
 from simulation_scripts_orbmol import load_orbmol_model, run_md_simulation, run_relaxation_simulation
 import hashlib
-from pathlib import Path
 
 # ==== Configuración Molecule3D ====
 DEFAULT_MOLECULAR_REPRESENTATIONS = [
@@ -40,107 +41,6 @@ DEFAULT_MOLECULAR_SETTINGS = {
     "disableFog": False,
 }
 
-
-# ==== UI definition ====
-# ==== SPE Inputs and Outputs ====
-input_sp = gr.File(
-    label="Upload Structure File",
-    file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
-    file_count="single",
-    render=False
-    )
-
-task_name_sp = gr.Radio(
-    ["OMol", "OMat", "OMol-Direct"],
-    value="OMol",
-    label="Model Type",
-    render=False
-    )
-total_charge_sp = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
-spin_multiplicity_sp = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity",render=False)
-run_sp = gr.Button("Run OrbMol Prediction", variant="primary",render=False)
-
-spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False,render=False)
-spe_status = gr.Textbox(label="Status", interactive=False,render=False)
-
-spe_viewer = Molecule3D(
-    label="Input Structure Viewer",
-    reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
-    config=DEFAULT_MOLECULAR_SETTINGS,
-    render=False
-    )
-
-#==== MD Inputs and Outputs ====
-                    
-input_md = gr.File(
-    label="Upload Structure File",
-    file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
-    file_count="single",
-    render=False
-)
-task_name_md = gr.Radio(
-    ["OMol", "OMat", "OMol-Direct"],
-    value="OMol",
-    label="Model Type",
-    render=False
-)
-charge_md = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
-spin_md = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity",render=False)
-steps_md = gr.Slider(10, 2000, 100, step=10, label="Steps",render=False)
-temp_md = gr.Slider(10, 1500, 300, step=10, label="Temperature (K)",render=False)
-
-timestep_md = gr.Slider(0.1, 5.0, 1.0, step=0.1, label="Timestep (fs)",render=False)
-ensemble_md = gr.Radio(["NVE", "NVT"], value="NVE", label="Ensemble",render=False)
-run_md_btn = gr.Button("Run MD Simulation", variant="primary",render=False)
-
-md_status = gr.Textbox(label="MD Status", interactive=False,render=False)
-md_traj = gr.File(label="Trajectory (.traj)", interactive=False,render=False)
-
-md_viewer = Molecule3D(
-    label="MD Result Viewer",
-    reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
-    config=DEFAULT_MOLECULAR_SETTINGS,
-    render=False
-)
-
-md_log = gr.Textbox(label="Log", interactive=False, lines=15,render=False)
-md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20,render=False)
-md_explain = gr.Markdown(render=False)
-
-#==== Relax Inputs and Outputs ====
-input_rlx = gr.File(
-    label="Upload Structure File",
-    file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
-    file_count="single",
-    render=False
-)
-task_name_rlx = gr.Radio(
-    ["OMol", "OMat", "OMol-Direct"],
-    value="OMol",
-    label="Model Type",
-    render=False
-)
-steps_rlx = gr.Slider(1, 2000, 300, step=1, label="Max Steps",render=False)
-fmax_rlx = gr.Slider(0.001, 0.5, 0.05, step=0.001, label="Fmax (eV/Å)",render=False)
-charge_rlx = gr.Slider(-10, 10, 0, step=1, label="Charge",render=False)
-spin_rlx = gr.Slider(1, 11, 1, step=1, label="Spin",render=False)
-relax_cell = gr.Checkbox(False, label="Relax Unit Cell",render=False)
-run_rlx_btn = gr.Button("Run Optimization", variant="primary",render=False)
-rlx_status = gr.Textbox(label="Status", interactive=False,render=False)
-rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False,render=False)
-
-rlx_viewer = Molecule3D(
-    label="Optimized Structure Viewer",
-    reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
-    config=DEFAULT_MOLECULAR_SETTINGS,
-    render=False
-)
-
-rlx_log = gr.Textbox(label="Log", interactive=False, lines=15,render=False)
-rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20,render=False)
-rlx_explain = gr.Markdown(render=False)
-
-
 # ==== Conversión a PDB para Molecule3D ====
 def convert_to_pdb_for_viewer(file_path):
     """Convierte cualquier archivo a PDB para Molecule3D"""
@@ -258,318 +158,249 @@ def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_ce
         traceback.print_exc()
         return (f"Error: {e}", None, "", "", "", None)
 
-# ==== UI ====
-with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
-    with gr.Tabs():
-        # -------- HOME TAB (NUEVA) --------
-        with gr.Tab("Home"):
-            with gr.Row():
-                with gr.Column(scale=1):
-                    gr.Markdown("## Learn more about OrbMol")
-                    
-                    with gr.Accordion("What is OrbMol?", open=False):
-                        gr.Markdown("""
-OrbMol is a suite of quantum-accurate machine learning models for molecular predictions. Built on the **Orb-v3 architecture**, OrbMol provides fast and accurate calculations of energies, forces, and molecular properties at the level of advanced quantum chemistry methods.
-                        """)
-                    
-                    with gr.Accordion("Available Models", open=False):
-                        gr.Markdown("""
+# ==== MAIN FUNCTION ====
+def main():
+    with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
+        with gr.Tabs():
+            # -------- HOME --------
+            with gr.Tab("Home"):
+                with gr.Row():
+                    with gr.Column(scale=1):
+                        gr.Markdown("## Learn more about OrbMol")
+                        
+                        with gr.Accordion("What is OrbMol?", open=False):
+                            gr.Markdown("""
+OrbMol is a suite of quantum-accurate machine learning models for molecular predictions. Built on the **Orb-v3 architecture**, OrbMol provides fast and accurate calculations of energies, forces, and molecular properties.
+                            """)
+                        
+                        with gr.Accordion("Available Models", open=False):
+                            gr.Markdown("""
 **OMol** and **OMol-Direct**
-- **Training dataset**: OMol25 (>100M calculations on small molecules, biomolecules, metal complexes, and electrolytes)
-- **Level of theory**: ωB97M-V/def2-TZVPD with non-local dispersion; solvation treated explicitly
-- **Inputs**: total charge & spin multiplicity
-- **Applications**: biology, organic chemistry, protein folding, small-molecule drugs, organic liquids, homogeneous catalysis
-- **Caveats**: trained only on aperiodic systems → periodic/inorganic cases may not work well
-- **Difference**: OMol enforces energy–force consistency; OMol-Direct relaxes this for efficiency
+- Training dataset: OMol25 (>100M calculations)
+- Level of theory: ωB97M-V/def2-TZVPD
+- Applications: biology, organic chemistry, drug discovery
 
 **OMat**
-- **Training dataset**: OMat24 (>100M inorganic calculations, from Materials Project, Alexandria, and far-from-equilibrium samples)
-- **Level of theory**: PBE/PBE+U with Materials Project settings; VASP 54 pseudopotentials; no dispersion
-- **Inputs**: No support for spin and charge
-- **Applications**: inorganic discovery, photovoltaics, alloys, superconductors, electronic/optical materials
-                        """)
-                    
-                    with gr.Accordion("Supported File Formats", open=False):
-                        gr.Markdown("""
-OrbMol supports: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
-                        """)
-                    
-                    with gr.Accordion("Resources & Support", open=False):
-                        gr.Markdown("""
+- Training dataset: OMat24 (>100M inorganic calculations)
+- Level of theory: PBE/PBE+U
+- Applications: materials discovery, photovoltaics, alloys
+                            """)
+                        
+                        with gr.Accordion("Supported File Formats", open=False):
+                            gr.Markdown("""
+Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
+                            """)
+                        
+                        with gr.Accordion("Resources & Support", open=False):
+                            gr.Markdown("""
 - [Orb-v3 paper](https://arxiv.org/abs/2504.06231)
-- [Orb-Models GitHub repository](https://github.com/orbital-materials/orb-models)
-                        """)
-                
-                with gr.Column(scale=2):
-                    gr.Image("logo_color_text.png",
-                             show_share_button=False,
-                             show_download_button=False,
-                             show_label=False,
-                             show_fullscreen_button=False)
+- [Orb-Models GitHub](https://github.com/orbital-materials/orb-models)
+                            """)
                     
-                    gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
-                    gr.Markdown("""
-Welcome to the OrbMol demo! Use the tabs above to access different functionalities:
+                    with gr.Column(scale=2):
+                        gr.Image("logo_color_text.png",
+                                 show_share_button=False,
+                                 show_download_button=False,
+                                 show_label=False,
+                                 show_fullscreen_button=False)
+                        
+                        gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
+                        gr.Markdown("""
+Welcome to OrbMol! Use the tabs above to access:
 
 1. **Single Point Energy**: Calculate energies and forces
-2. **Molecular Dynamics**: Run MD simulations
+2. **Molecular Dynamics**: Run MD simulations  
 3. **Relaxation / Optimization**: Optimize structures
 
 Supported formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`
-                    """)
-        
-        # -------- SPE (IDÉNTICA A LA QUE FUNCIONABA) --------
-        with gr.Tab("Single Point Energy"):
-            with gr.Row():
-                with gr.Column(scale=2):
-                    gr.Markdown("# OrbMol: Single Point Energy")
-                    gr.Markdown("Run a quantum-accurate single point energy calculation with OrbMol models.")
-                    gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
-                    gr.Examples(
-                        examples=[[str(Path(__file__).parent/ "./examples/10mer_b-DNA.pdb"),
-                                   "OMol",
-                                   0,
-                                   1,
-                                   "",
-                                   ],
-                                   [str(Path(__file__).parent/ "./examples/PtO2.cif"),
-                                    "OMat",
-                                    0,
-                                    1,
-                                    "",
-                                    ],
-                                    ],
-                                    example_labels=[
-                                        "A 10-mer DNA (A tiny DNA fragment)",
-                                        "An inorganic crystal (PtO2)",
-                                        ],
-                                        inputs=[
-                                            input_sp, 
-                                            task_name_sp, 
-                                            total_charge_sp, 
-                                            spin_multiplicity_sp
-                                            ],
-                                            outputs=[
-                                                spe_out, 
-                                                spe_status, 
-                                                spe_viewer
-                                                ],
-                                fn=predict_molecule,
-                                run_on_click=True,
-                                cache_examples=True,
-                                label="Try an example!",
-                            )
-                    input_sp.render()
-                    task_name_sp.render()
-
-                    with gr.Row():
-                        total_charge_sp.render()
-                        spin_multiplicity_sp.render()
-                    
-                    run_sp.render()
-                    
-                with gr.Column(variant="panel", min_width=500):
-                    spe_out.render()
-                    spe_status.render()
-                    
-                    spe_viewer.render()
-                    
-                    task_name_sp.change(
-                        lambda x: (
-                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
-                            gr.update(visible=x in ["OMol", "OMol-Direct"])
-                        ),
-                        [task_name_sp],
-                        [total_charge_sp, spin_multiplicity_sp]
-                    )
-                    
-            run_sp.click(
-                predict_molecule,
-                [input_sp, task_name_sp, total_charge_sp, spin_multiplicity_sp],
-                [spe_out, spe_status, spe_viewer]
-            )
+                        """)
+            
+            # -------- SPE --------
+            with gr.Tab("Single Point Energy"):
+                with gr.Row():
+                    with gr.Column(scale=2):
+                        gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
+                        gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
+                        
+                        xyz_input = gr.File(
+                            label="Upload Structure File",
+                            file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
+                            file_count="single"
+                        )
+                        task_name_spe = gr.Radio(
+                            ["OMol", "OMat", "OMol-Direct"],
+                            value="OMol",
+                            label="Model Type"
+                        )
+                        with gr.Row():
+                            charge_input = gr.Slider(-10, 10, 0, step=1, label="Charge")
+                            spin_input = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
+                        
+                        run_spe = gr.Button("Run OrbMol Prediction", variant="primary")
+                        
+                    with gr.Column(variant="panel", min_width=500):
+                        spe_out = gr.Textbox(label="Energy & Forces", lines=15, interactive=False)
+                        spe_status = gr.Textbox(label="Status", interactive=False)
+                        
+                        spe_viewer = Molecule3D(
+                            label="Input Structure Viewer",
+                            reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
+                            config=DEFAULT_MOLECULAR_SETTINGS
+                        )
+                        
+                        task_name_spe.change(
+                            lambda x: (
+                                gr.update(visible=x in ["OMol", "OMol-Direct"]),
+                                gr.update(visible=x in ["OMol", "OMol-Direct"])
+                            ),
+                            [task_name_spe],
+                            [charge_input, spin_input]
+                        )
+                        
+                run_spe.click(
+                    predict_molecule,
+                    [xyz_input, task_name_spe, charge_input, spin_input],
+                    [spe_out, spe_status, spe_viewer]
+                )
+
+            # -------- MD --------
+            with gr.Tab("Molecular Dynamics"):
+                with gr.Row():
+                    with gr.Column(scale=2):
+                        gr.Markdown("## Molecular Dynamics Simulation")
+                        
+                        xyz_md = gr.File(
+                            label="Upload Structure File",
+                            file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
+                            file_count="single"
+                        )
+                        task_name_md = gr.Radio(
+                            ["OMol", "OMat", "OMol-Direct"],
+                            value="OMol",
+                            label="Model Type"
+                        )
+                        with gr.Row():
+                            charge_md = gr.Slider(-10, 10, 0, step=1, label="Charge")
+                            spin_md = gr.Slider(1, 11, 1, step=1, label="Spin Multiplicity")
+                        with gr.Row():
+                            steps_md = gr.Slider(10, 2000, 100, step=10, label="Steps")
+                            temp_md = gr.Slider(10, 1500, 300, step=10, label="Temperature (K)")
+                        with gr.Row():
+                            timestep_md = gr.Slider(0.1, 5.0, 1.0, step=0.1, label="Timestep (fs)")
+                            ensemble_md = gr.Radio(["NVE", "NVT"], value="NVE", label="Ensemble")
+                        run_md_btn = gr.Button("Run MD Simulation", variant="primary")
+
+                    with gr.Column(variant="panel", min_width=520):
+                        md_status = gr.Textbox(label="MD Status", interactive=False)
+                        md_traj = gr.File(label="Trajectory (.traj)", interactive=False)
+                        
+                        md_viewer = Molecule3D(
+                            label="MD Result Viewer",
+                            reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
+                            config=DEFAULT_MOLECULAR_SETTINGS
+                        )
+                        
+                        md_log = gr.Textbox(label="Log", interactive=False, lines=15)
+                        md_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
+                        md_explain = gr.Markdown()
+                        
+                        task_name_md.change(
+                            lambda x: (
+                                gr.update(visible=x in ["OMol", "OMol-Direct"]),
+                                gr.update(visible=x in ["OMol", "OMol-Direct"])
+                            ),
+                            [task_name_md],
+                            [charge_md, spin_md]
+                        )
+                        
+                run_md_btn.click(
+                    md_wrapper,
+                    [xyz_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
+                    [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
+                )
+
+            # -------- Relax --------
+            with gr.Tab("Relaxation / Optimization"):
+                with gr.Row():
+                    with gr.Column(scale=2):
+                        gr.Markdown("## Structure Relaxation/Optimization")
+                        
+                        xyz_rlx = gr.File(
+                            label="Upload Structure File",
+                            file_types=[".xyz", ".pdb", ".cif", ".traj", ".mol", ".sdf"],
+                            file_count="single"
+                        )
+                        task_name_rlx = gr.Radio(
+                            ["OMol", "OMat", "OMol-Direct"],
+                            value="OMol",
+                            label="Model Type"
+                        )
+                        with gr.Row():
+                            steps_rlx = gr.Slider(1, 2000, 300, step=1, label="Max Steps")
+                            fmax_rlx = gr.Slider(0.001, 0.5, 0.05, step=0.001, label="Fmax (eV/Å)")
+                        with gr.Row():
+                            charge_rlx = gr.Slider(-10, 10, 0, step=1, label="Charge")
+                            spin_rlx = gr.Slider(1, 11, 1, step=1, label="Spin")
+                        relax_cell = gr.Checkbox(False, label="Relax Unit Cell")
+                        run_rlx_btn = gr.Button("Run Optimization", variant="primary")
+
+                    with gr.Column(variant="panel", min_width=520):
+                        rlx_status = gr.Textbox(label="Status", interactive=False)
+                        rlx_traj = gr.File(label="Trajectory (.traj)", interactive=False)
+                        
+                        rlx_viewer = Molecule3D(
+                            label="Optimized Structure Viewer",
+                            reps=DEFAULT_MOLECULAR_REPRESENTATIONS,
+                            config=DEFAULT_MOLECULAR_SETTINGS
+                        )
+                        
+                        rlx_log = gr.Textbox(label="Log", interactive=False, lines=15)
+                        rlx_script = gr.Code(label="Reproduction Script", language="python", interactive=False, lines=20)
+                        rlx_explain = gr.Markdown()
+
+                        task_name_rlx.change(
+                            lambda x: (
+                                gr.update(visible=x in ["OMol", "OMol-Direct"]),
+                                gr.update(visible=x in ["OMol", "OMol-Direct"])
+                            ),
+                            [task_name_rlx],
+                            [charge_rlx, spin_rlx]
+                        )
+                        
+                run_rlx_btn.click(
+                    relax_wrapper,
+                    [xyz_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
+                    [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain, rlx_viewer]
+                )
+
+        demo.queue(default_concurrency_limit=None)
+        demo.launch(ssr_mode=False)
 
-        # -------- MD (IDÉNTICA A LA QUE FUNCIONABA) --------
-        with gr.Tab("Molecular Dynamics"):
-            with gr.Row():
-                with gr.Column(scale=2):
-                    gr.Markdown("## OrbMol: Molecular Dynamics Simulation")
-                    gr.Markdown("Run a quantum-accurate molecular dynamics simulation with OrbMol models.")
-                    gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
-                    gr.Examples(
-                        examples=[[str(Path(__file__).parent/ "./examples/Cyclohexane.sdf"),
-                                   "OMol", 
-                                    0, 
-                                    1, 
-                                    1000, 
-                                    300, 
-                                    0.5, 
-                                    "NVT",
-                                    "",
-                                   ],
-                                   [str(Path(__file__).parent/ "./examples/Cyclohexane.sdf"), 
-                                    "OMol-Direct", 
-                                    0, 
-                                    1, 
-                                    1000, 
-                                    300, 
-                                    0.5, 
-                                    "NVT",
-                                    "",
-                                    ],
-                                    ],
-                                    example_labels=[
-                                        "Cyclohexane with OMol",
-                                        "Cyclohexane with OMol-Direct",
-                                        ],
-                                        inputs=[
-                                            input_md, 
-                                            task_name_md, 
-                                            charge_md, 
-                                            spin_md, 
-                                            steps_md, 
-                                            temp_md, 
-                                            timestep_md, 
-                                            ensemble_md
-                                            ],
-                                            outputs=[
-                                                md_status, 
-                                                md_traj, 
-                                                md_log, 
-                                                md_script, 
-                                                md_explain, 
-                                                md_viewer
-                                                ],
-                                fn=md_wrapper,
-                                run_on_click=True,
-                                cache_examples=True,
-                                label="Try an example!",
-                            )
-                    input_md.render()
-                    task_name_md.render()
-                    with gr.Row():
-                        charge_md.render()
-                        spin_md.render()
-                    with gr.Row():
-                        steps_md.render()
-                        temp_md.render()
-                    with gr.Row():
-                        timestep_md.render()
-                        ensemble_md.render()
-                    run_md_btn.render()
 
-                with gr.Column(variant="panel", min_width=520):
-                    md_status.render()
-                    md_traj.render()
-                    
-                    md_viewer.render()
-                    
-                    md_log.render()
-                    md_script.render()
-                    md_explain.render()
-                    
-                    task_name_md.change(
-                        lambda x: (
-                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
-                            gr.update(visible=x in ["OMol", "OMol-Direct"])
-                        ),
-                        [task_name_md],
-                        [charge_md, spin_md]
-                    )
-                    
-            run_md_btn.click(
-                md_wrapper,
-                [input_md, task_name_md, charge_md, spin_md, steps_md, temp_md, timestep_md, ensemble_md],
-                [md_status, md_traj, md_log, md_script, md_explain, md_viewer]
-            )
+if __name__ == "__main__":
+    os.makedirs("/data/custom_inputs/errors", exist_ok=True)
 
-        # -------- Relax (IDÉNTICA A LA QUE FUNCIONABA) --------
-        with gr.Tab("Relaxation / Optimization"):
-            with gr.Row():
-                with gr.Column(scale=2):
-                    gr.Markdown("## OrbMol: Structure Relaxation/Optimization")
-                    gr.Markdown("Run a quantum-accurate structure relaxation with OrbMol models.")
-                    gr.Markdown("**Supported formats:** .xyz, .pdb, .cif, .traj, .mol, .sdf")
-                    gr.Examples(
-                        examples=[[str(Path(__file__).parent/ "./examples/dioctyl_sebacate.xyz"),
-                                   "OMol", 
-                                    1000, 
-                                    0.05, 
-                                    0, 
-                                    1, 
-                                    False, 
-                                    "",
-                                   ],
-                                   [str(Path(__file__).parent/ "./examples/Fe2O3.cif"), 
-                                    "OMat", 
-                                    1000, 
-                                    0.05, 
-                                    0, 
-                                    1, 
-                                    False, 
-                                    "",
-                                    ],
-                                    ],
-                                    example_labels=[
-                                        "A branched Alkane (Dioctyl Sebacate)",
-                                        "An inorganic crystal (Fe2O3)",
-                                        ],
-                                        inputs=[
-                                            input_rlx, 
-                                            task_name_rlx, 
-                                            steps_rlx, 
-                                            fmax_rlx, 
-                                            charge_rlx, 
-                                            spin_rlx, 
-                                            relax_cell
-                                            ],
-                                            outputs=[
-                                                rlx_status, 
-                                                rlx_traj, 
-                                                rlx_log, 
-                                                rlx_script, 
-                                                rlx_explain, 
-                                                rlx_viewer
-                                                ],
-                                fn=relax_wrapper,
-                                run_on_click=True,
-                                cache_examples=True,
-                                label="Try an example!",
-                            )                    
-                    input_rlx.render()
-                    task_name_rlx.render()
-                    with gr.Row():
-                        steps_rlx.render()
-                        fmax_rlx.render()
-                    with gr.Row():
-                        charge_rlx.render()
-                        spin_rlx.render()
-                    relax_cell.render()
-                    run_rlx_btn.render()
-                with gr.Column(variant="panel", min_width=520):
-                    rlx_status.render()
-                    rlx_traj.render()
-                    
-                    rlx_viewer.render()
-                    
-                    rlx_log.render()
-                    rlx_script.render()
-                    rlx_explain.render()
+    # On load, build and install the gradio_molecule3d fork
+    subprocess.call(
+        ["gradio", "cc", "install"], cwd=Path(__file__).parent / "gradio_molecule3d/"
+    )
+    subprocess.call(
+        ["gradio", "cc", "build"], cwd=Path(__file__).parent / "gradio_molecule3d/"
+    )
+    subprocess.call(
+        [
+            sys.executable,
+            "-m",
+            "pip",
+            "install",
+            Path(__file__).parent
+            / "gradio_molecule3d/"
+            / "dist/gradio_molecule3d-0.0.7-py3-none-any.whl",
+        ],
+        cwd=Path(__file__).parent.parent,
+    )
 
-                    task_name_rlx.change(
-                        lambda x: (
-                            gr.update(visible=x in ["OMol", "OMol-Direct"]),
-                            gr.update(visible=x in ["OMol", "OMol-Direct"])
-                        ),
-                        [task_name_rlx],
-                        [charge_rlx, spin_rlx]
-                    )
-                    
-            run_rlx_btn.click(
-                relax_wrapper,
-                [input_rlx, task_name_rlx, steps_rlx, fmax_rlx, charge_rlx, spin_rlx, relax_cell],
-                [rlx_status, rlx_traj, rlx_log, rlx_script, rlx_explain, rlx_viewer]
-            )
+    # Load gradio_molecule3d only once it's built and installed
+    from gradio_molecule3d import Molecule3D
 
-if __name__ == "__main__":
-    demo.launch(server_name="0.0.0.0", server_port=7860, show_error=True)
+    main()

examples/10mer_b-DNA.pdb

@@ -1,636 +0,0 @@
-CRYST1   24.870   40.390   66.200  90.00  90.00  90.00 P 21 21 21    1
-ATOM      1  C5'  DG A   2      23.543  29.175  22.594  1.00 47.19           C  
-ATOM      2  O5'  DG A   2      22.840  29.751  21.498  1.00 40.36           O  
-ATOM      3  C4'  DG A   2      23.494  27.709  22.279  1.00 47.81           C  
-ATOM      4  O4'  DG A   2      22.193  27.252  22.674  1.00 38.76           O  
-ATOM      5  C3'  DG A   2      23.693  27.325  20.807  1.00 28.58           C  
-ATOM      6  O3'  DG A   2      24.723  26.320  20.653  1.00 40.44           O  
-ATOM      7  C2'  DG A   2      22.273  26.885  20.416  1.00 21.14           C  
-ATOM      8  C1'  DG A   2      21.721  26.304  21.716  1.00 33.95           C  
-ATOM      9  N1   DG A   2      17.197  24.279  23.037  1.00 15.44           N  
-ATOM     10  C2   DG A   2      18.434  23.717  23.155  1.00  9.63           C  
-ATOM     11  N2   DG A   2      18.508  22.456  23.668  1.00 16.69           N  
-ATOM     12  N3   DG A   2      19.537  24.360  22.770  1.00 30.98           N  
-ATOM     13  C4   DG A   2      19.290  25.594  22.274  1.00 18.56           C  
-ATOM     14  C5   DG A   2      18.083  26.212  22.142  1.00 15.06           C  
-ATOM     15  C6   DG A   2      16.904  25.525  22.545  1.00 11.88           C  
-ATOM     16  O6   DG A   2      15.739  25.916  22.518  1.00 21.30           O  
-ATOM     17  N7   DG A   2      18.207  27.455  21.636  1.00 32.37           N  
-ATOM     18  C8   DG A   2      19.526  27.584  21.429  1.00 36.47           C  
-ATOM     19  N9   DG A   2      20.237  26.470  21.780  1.00 34.00           N  
-ATOM     20  H01  DG A   2      22.599  29.062  20.874  1.00 40.36           H  
-ATOM     21  H02  DG A   2      24.556  29.560  22.710  1.00 47.19           H  
-ATOM     22  H03  DG A   2      23.046  29.392  23.539  1.00 47.19           H  
-ATOM     23  H04  DG A   2      24.329  27.251  22.810  1.00 47.81           H  
-ATOM     24  H05  DG A   2      24.064  28.118  20.157  1.00 28.58           H  
-ATOM     25  H06  DG A   2      22.257  26.176  19.589  1.00 21.14           H  
-ATOM     26  H07  DG A   2      21.677  27.734  20.082  1.00 21.14           H  
-ATOM     27  H08  DG A   2      21.994  25.256  21.841  1.00 33.95           H  
-ATOM     28  H09  DG A   2      16.415  23.719  23.344  1.00 15.44           H  
-ATOM     29  H10  DG A   2      19.405  22.002  23.766  1.00 16.69           H  
-ATOM     30  H11  DG A   2      17.666  21.975  23.950  1.00 16.69           H  
-ATOM     31  H12  DG A   2      19.985  28.485  21.022  1.00 36.47           H  
-ATOM     32  P    DC A   3      25.064  25.621  19.252  1.00 44.67           P  
-ATOM     33  C5'  DC A   3      24.584  23.285  20.335  1.00 45.75           C  
-ATOM     34  O5'  DC A   3      24.260  24.246  19.327  1.00 35.42           O  
-ATOM     35  C4'  DC A   3      23.523  22.233  20.245  1.00 43.02           C  
-ATOM     36  O4'  DC A   3      22.256  22.844  20.453  1.00 36.85           O  
-ATOM     37  C3'  DC A   3      23.424  21.557  18.903  1.00 40.14           C  
-ATOM     38  O3'  DC A   3      24.121  20.309  18.928  1.00 49.62           O  
-ATOM     39  C2'  DC A   3      21.930  21.406  18.661  1.00 53.79           C  
-ATOM     40  C1'  DC A   3      21.278  21.966  19.909  1.00 22.18           C  
-ATOM     41  N1   DC A   3      20.196  22.889  19.521  1.00 25.44           N  
-ATOM     42  C2   DC A   3      18.909  22.584  19.816  1.00 19.81           C  
-ATOM     43  O2   DC A   3      18.685  21.512  20.382  1.00 29.92           O  
-ATOM     44  N3   DC A   3      17.935  23.447  19.502  1.00 21.59           N  
-ATOM     45  C4   DC A   3      18.217  24.603  18.897  1.00 14.01           C  
-ATOM     46  N4   DC A   3      17.221  25.499  18.629  1.00 26.88           N  
-ATOM     47  C5   DC A   3      19.526  24.945  18.571  1.00 27.59           C  
-ATOM     48  C6   DC A   3      20.537  24.048  18.899  1.00 27.05           C  
-ATOM     49  OP1  DC A   3      26.506  25.316  19.220  1.00 53.89           O  
-ATOM     50  OP2  DC A   3      24.559  26.412  18.115  1.00 57.79           O1-
-ATOM     51  H01  DC A   3      24.577  23.750  21.321  1.00 45.75           H  
-ATOM     52  H02  DC A   3      23.794  21.487  20.992  1.00 43.02           H  
-ATOM     53  H03  DC A   3      23.887  22.122  18.094  1.00 40.14           H  
-ATOM     54  H04  DC A   3      21.645  20.370  18.478  1.00 53.79           H  
-ATOM     55  H05  DC A   3      21.624  21.971  17.780  1.00 53.79           H  
-ATOM     56  H06  DC A   3      20.925  21.163  20.556  1.00 22.18           H  
-ATOM     57  H07  DC A   3      17.440  26.380  18.187  1.00 26.88           H  
-ATOM     58  H08  DC A   3      16.266  25.280  18.873  1.00 26.88           H  
-ATOM     59  H09  DC A   3      19.752  25.888  18.073  1.00 27.59           H  
-ATOM     60  H10  DC A   3      21.578  24.269  18.663  1.00 27.05           H  
-ATOM     61  H13  DC A   3      25.580  22.867  20.188  1.00 45.75           H  
-ATOM     62  P    DG A   4      24.249  19.412  17.617  1.00 44.54           P  
-ATOM     63  C5'  DG A   4      22.714  17.625  18.753  1.00 37.89           C  
-ATOM     64  O5'  DG A   4      22.931  18.537  17.670  1.00 32.01           O  
-ATOM     65  C4'  DG A   4      21.393  16.960  18.505  1.00 53.00           C  
-ATOM     66  O4'  DG A   4      20.353  17.952  18.496  1.00 38.79           O  
-ATOM     67  C3'  DG A   4      21.264  16.229  17.176  1.00 56.72           C  
-ATOM     68  O3'  DG A   4      20.284  15.214  17.238  1.00 64.12           O  
-ATOM     69  C2'  DG A   4      20.793  17.368  16.288  1.00 40.81           C  
-ATOM     70  C1'  DG A   4      19.716  17.901  17.218  1.00 30.52           C  
-ATOM     71  N1   DG A   4      15.933  21.214  17.352  1.00 27.94           N  
-ATOM     72  C2   DG A   4      15.972  19.930  17.816  1.00 23.44           C  
-ATOM     73  N2   DG A   4      14.831  19.416  18.353  1.00 42.64           N  
-ATOM     74  N3   DG A   4      17.068  19.179  17.717  1.00 21.56           N  
-ATOM     75  C4   DG A   4      18.084  19.825  17.121  1.00 23.44           C  
-ATOM     76  C5   DG A   4      18.121  21.100  16.635  1.00 23.22           C  
-ATOM     77  C6   DG A   4      16.952  21.904  16.749  1.00 29.21           C  
-ATOM     78  O6   DG A   4      16.769  23.057  16.368  1.00 38.58           O  
-ATOM     79  N7   DG A   4      19.313  21.394  16.077  1.00 28.01           N  
-ATOM     80  C8   DG A   4      20.017  20.263  16.232  1.00 27.82           C  
-ATOM     81  N9   DG A   4      19.305  19.281  16.869  1.00 28.53           N  
-ATOM     82  OP1  DG A   4      25.420  18.535  17.765  1.00 61.90           O  
-ATOM     83  OP2  DG A   4      24.208  20.296  16.440  1.00 37.36           O1-
-ATOM     84  H01  DG A   4      22.691  18.165  19.700  1.00 37.89           H  
-ATOM     85  H02  DG A   4      21.311  16.226  19.307  1.00 53.00           H  
-ATOM     86  H03  DG A   4      22.172  15.724  16.848  1.00 56.72           H  
-ATOM     87  H04  DG A   4      20.476  17.099  15.280  1.00 40.81           H  
-ATOM     88  H05  DG A   4      21.578  18.100  16.096  1.00 40.81           H  
-ATOM     89  H06  DG A   4      18.825  17.275  17.170  1.00 30.52           H  
-ATOM     90  H07  DG A   4      15.059  21.708  17.465  1.00 27.94           H  
-ATOM     91  H08  DG A   4      14.817  18.465  18.693  1.00 42.64           H  
-ATOM     92  H09  DG A   4      13.999  19.986  18.411  1.00 42.64           H  
-ATOM     93  H10  DG A   4      21.044  20.139  15.889  1.00 27.82           H  
-ATOM     94  H11  DG A   4      23.516  16.889  18.810  1.00 37.89           H  
-ATOM     95  P    DA A   5      20.356  13.969  16.245  1.00 57.01           P  
-ATOM     96  C5'  DA A   5      18.015  13.569  17.362  1.00 47.67           C  
-ATOM     97  O5'  DA A   5      18.810  13.581  16.161  1.00 47.12           O  
-ATOM     98  C4'  DA A   5      16.672  14.088  16.957  1.00 64.79           C  
-ATOM     99  O4'  DA A   5      16.842  15.447  16.561  1.00 47.60           O  
-ATOM    100  C3'  DA A   5      16.019  13.393  15.764  1.00 51.50           C  
-ATOM    101  O3'  DA A   5      14.762  12.796  16.120  1.00 52.18           O  
-ATOM    102  C2'  DA A   5      15.952  14.498  14.696  1.00 45.00           C  
-ATOM    103  C1'  DA A   5      15.851  15.732  15.569  1.00 26.88           C  
-ATOM    104  N1   DA A   5      14.966  20.578  14.118  1.00 27.61           N  
-ATOM    105  C2   DA A   5      14.178  19.652  14.669  1.00 18.53           C  
-ATOM    106  N3   DA A   5      14.463  18.392  14.984  1.00 29.16           N  
-ATOM    107  C4   DA A   5      15.750  18.110  14.661  1.00 15.08           C  
-ATOM    108  C5   DA A   5      16.673  18.953  14.098  1.00 22.49           C  
-ATOM    109  C6   DA A   5      16.230  20.279  13.819  1.00 18.12           C  
-ATOM    110  N6   DA A   5      17.045  21.222  13.268  1.00 29.30           N  
-ATOM    111  N7   DA A   5      17.863  18.346  13.913  1.00 34.85           N  
-ATOM    112  C8   DA A   5      17.658  17.103  14.382  1.00 28.14           C  
-ATOM    113  N9   DA A   5      16.391  16.916  14.867  1.00 16.69           N  
-ATOM    114  OP1  DA A   5      21.116  12.891  16.892  1.00 58.59           O  
-ATOM    115  OP2  DA A   5      20.837  14.423  14.910  1.00 51.96           O1-
-ATOM    116  H01  DA A   5      18.460  14.213  18.121  1.00 47.67           H  
-ATOM    117  H02  DA A   5      16.027  13.923  17.820  1.00 64.79           H  
-ATOM    118  H03  DA A   5      16.575  12.535  15.385  1.00 51.50           H  
-ATOM    119  H04  DA A   5      15.138  14.384  13.980  1.00 45.00           H  
-ATOM    120  H05  DA A   5      16.850  14.515  14.079  1.00 45.00           H  
-ATOM    121  H06  DA A   5      14.829  15.926  15.894  1.00 26.88           H  
-ATOM    122  H07  DA A   5      13.160  19.973  14.891  1.00 18.53           H  
-ATOM    123  H08  DA A   5      18.002  20.992  13.042  1.00 29.30           H  
-ATOM    124  H09  DA A   5      16.692  22.150  13.086  1.00 29.30           H  
-ATOM    125  H10  DA A   5      18.421  16.325  14.377  1.00 28.14           H  
-ATOM    126  H11  DA A   5      17.949  12.570  17.793  1.00 47.67           H  
-ATOM    127  P    DA A   6      13.866  12.006  15.063  1.00 43.68           P  
-ATOM    128  C5'  DA A   6      11.802  13.597  15.290  1.00 42.29           C  
-ATOM    129  O5'  DA A   6      12.879  13.111  14.480  1.00 28.20           O  
-ATOM    130  C4'  DA A   6      11.111  14.603  14.435  1.00 33.23           C  
-ATOM    131  O4'  DA A   6      12.152  15.460  13.962  1.00 41.48           O  
-ATOM    132  C3'  DA A   6      10.417  14.070  13.187  1.00 18.16           C  
-ATOM    133  O3'  DA A   6       9.007  14.369  13.181  1.00 30.42           O  
-ATOM    134  C2'  DA A   6      11.240  14.692  12.061  1.00 52.97           C  
-ATOM    135  C1'  DA A   6      11.699  15.974  12.719  1.00 38.93           C  
-ATOM    136  N1   DA A   6      13.999  20.191  10.852  1.00 17.93           N  
-ATOM    137  C2   DA A   6      12.753  19.962  11.272  1.00 23.00           C  
-ATOM    138  N3   DA A   6      12.210  18.824  11.698  1.00 21.37           N  
-ATOM    139  C4   DA A   6      13.116  17.823  11.657  1.00 15.93           C  
-ATOM    140  C5   DA A   6      14.416  17.901  11.246  1.00 19.88           C  
-ATOM    141  C6   DA A   6      14.873  19.187  10.815  1.00 17.26           C  
-ATOM    142  N6   DA A   6      16.161  19.418  10.427  1.00 19.85           N  
-ATOM    143  N7   DA A   6      15.049  16.714  11.356  1.00 29.55           N  
-ATOM    144  C8   DA A   6      14.115  15.899  11.868  1.00 17.83           C  
-ATOM    145  N9   DA A   6      12.918  16.526  12.078  1.00 19.06           N  
-ATOM    146  OP1  DA A   6      13.028  11.039  15.800  1.00 42.55           O  
-ATOM    147  OP2  DA A   6      14.715  11.499  13.968  1.00 54.20           O1-
-ATOM    148  H01  DA A   6      12.183  14.061  16.200  1.00 42.29           H  
-ATOM    149  H02  DA A   6      10.329  15.054  15.046  1.00 33.23           H  
-ATOM    150  H03  DA A   6      10.399  12.984  13.100  1.00 18.16           H  
-ATOM    151  H04  DA A   6      10.693  14.834  11.129  1.00 52.97           H  
-ATOM    152  H05  DA A   6      12.083  14.059  11.783  1.00 52.97           H  
-ATOM    153  H06  DA A   6      10.929  16.745  12.711  1.00 38.93           H  
-ATOM    154  H07  DA A   6      12.089  20.826  11.265  1.00 23.00           H  
-ATOM    155  H08  DA A   6      16.829  18.661  10.417  1.00 19.85           H  
-ATOM    156  H09  DA A   6      16.446  20.346  10.149  1.00 19.85           H  
-ATOM    157  H10  DA A   6      14.292  14.847  12.093  1.00 17.83           H  
-ATOM    158  H11  DA A   6      11.133  12.798  15.610  1.00 42.29           H  
-ATOM    159  P    DT A   7       8.081  14.050  11.915  1.00 40.72           P  
-ATOM    160  C5'  DT A   7       7.907  16.635  11.686  1.00 34.88           C  
-ATOM    161  O5'  DT A   7       8.239  15.387  11.076  1.00 35.21           O  
-ATOM    162  C4'  DT A   7       8.162  17.628  10.598  1.00 31.45           C  
-ATOM    163  O4'  DT A   7       9.543  17.580  10.279  1.00 46.82           O  
-ATOM    164  C3'  DT A   7       7.461  17.284   9.296  1.00 23.76           C  
-ATOM    165  O3'  DT A   7       6.251  18.034   9.162  1.00 44.27           O  
-ATOM    166  C2'  DT A   7       8.532  17.527   8.223  1.00 26.30           C  
-ATOM    167  C1'  DT A   7       9.644  18.209   9.019  1.00 28.96           C  
-ATOM    168  N1   DT A   7      11.021  17.903   8.565  1.00 20.47           N  
-ATOM    169  C2   DT A   7      11.822  18.923   8.176  1.00 28.01           C  
-ATOM    170  O2   DT A   7      11.383  20.077   8.143  1.00 40.01           O  
-ATOM    171  N3   DT A   7      13.119  18.641   7.852  1.00 27.94           N  
-ATOM    172  C4   DT A   7      13.633  17.372   7.882  1.00 15.14           C  
-ATOM    173  O4   DT A   7      14.830  17.222   7.619  1.00 32.54           O  
-ATOM    174  C5   DT A   7      12.781  16.325   8.235  1.00 10.83           C  
-ATOM    175  C6   DT A   7      11.465  16.616   8.594  1.00 12.19           C  
-ATOM    176  C7   DT A   7      13.269  14.902   8.236  1.00 36.33           C  
-ATOM    177  OP1  DT A   7       6.668  13.960  12.342  1.00 46.75           O  
-ATOM    178  OP2  DT A   7       8.600  12.894  11.137  1.00 42.53           O1-
-ATOM    179  H01  DT A   7       8.542  16.829  12.550  1.00 34.88           H  
-ATOM    180  H02  DT A   7       7.807  18.590  10.967  1.00 31.45           H  
-ATOM    181  H03  DT A   7       7.107  16.256   9.222  1.00 23.76           H  
-ATOM    182  H04  DT A   7       8.176  18.117   7.378  1.00 26.30           H  
-ATOM    183  H05  DT A   7       8.876  16.589   7.788  1.00 26.30           H  
-ATOM    184  H06  DT A   7       9.516  19.290   8.955  1.00 28.96           H  
-ATOM    185  H07  DT A   7      13.725  19.401   7.579  1.00 27.94           H  
-ATOM    186  H08  DT A   7      10.792  15.814   8.898  1.00 12.19           H  
-ATOM    187  H09  DT A   7      14.229  14.848   8.749  1.00 36.33           H  
-ATOM    188  H10  DT A   7      12.546  14.270   8.751  1.00 36.33           H  
-ATOM    189  H11  DT A   7       6.884  16.667  12.062  1.00 34.88           H  
-ATOM    190  H12  DT A   7      13.387  14.557   7.209  1.00 36.33           H  
-ATOM    191  P    DT A   8       5.384  17.990   7.824  1.00 49.10           P  
-ATOM    192  C5'  DT A   8       6.146  20.478   7.418  1.00 34.73           C  
-ATOM    193  O5'  DT A   8       6.086  19.118   6.927  1.00 48.80           O  
-ATOM    194  C4'  DT A   8       6.995  21.229   6.438  1.00 28.73           C  
-ATOM    195  O4'  DT A   8       8.188  20.458   6.284  1.00 39.07           O  
-ATOM    196  C3'  DT A   8       6.418  21.332   5.029  1.00 37.88           C  
-ATOM    197  O3'  DT A   8       5.967  22.667   4.696  1.00 52.04           O  
-ATOM    198  C2'  DT A   8       7.513  20.718   4.139  1.00 32.80           C  
-ATOM    199  C1'  DT A   8       8.736  20.855   5.034  1.00 36.58           C  
-ATOM    200  N1   DT A   8       9.823  19.876   4.759  1.00 24.57           N  
-ATOM    201  C2   DT A   8      11.086  20.316   4.494  1.00 19.41           C  
-ATOM    202  O2   DT A   8      11.324  21.516   4.389  1.00 32.74           O  
-ATOM    203  N3   DT A   8      12.094  19.403   4.412  1.00 25.12           N  
-ATOM    204  C4   DT A   8      11.876  18.060   4.551  1.00 31.35           C  
-ATOM    205  O4   DT A   8      12.858  17.317   4.503  1.00 28.53           O  
-ATOM    206  C5   DT A   8      10.569  17.611   4.765  1.00 22.80           C  
-ATOM    207  C6   DT A   8       9.545  18.548   4.904  1.00 20.28           C  
-ATOM    208  C7   DT A   8      10.261  16.140   4.896  1.00 24.98           C  
-ATOM    209  OP1  DT A   8       4.025  18.444   8.180  1.00 41.11           O  
-ATOM    210  OP2  DT A   8       5.458  16.668   7.160  1.00 39.21           O1-
-ATOM    211  H01  DT A   8       6.597  20.505   8.410  1.00 34.73           H  
-ATOM    212  H02  DT A   8       7.109  22.240   6.830  1.00 28.73           H  
-ATOM    213  H03  DT A   8       5.485  20.786   4.891  1.00 37.88           H  
-ATOM    214  H04  DT A   8       7.617  21.196   3.165  1.00 32.80           H  
-ATOM    215  H05  DT A   8       7.302  19.674   3.908  1.00 32.80           H  
-ATOM    216  H06  DT A   8       9.179  21.846   4.931  1.00 36.58           H  
-ATOM    217  H07  DT A   8      13.035  19.729   4.243  1.00 25.12           H  
-ATOM    218  H08  DT A   8       8.529  18.221   5.127  1.00 20.28           H  
-ATOM    219  H09  DT A   8       9.305  15.926   4.419  1.00 24.98           H  
-ATOM    220  H10  DT A   8      11.046  15.559   4.412  1.00 24.98           H  
-ATOM    221  H11  DT A   8      10.208  15.872   5.951  1.00 24.98           H  
-ATOM    222  H13  DT A   8       5.152  20.917   7.506  1.00 34.73           H  
-ATOM    223  P    DC A   9       5.531  23.071   3.209  1.00 48.97           P  
-ATOM    224  C5'  DC A   9       7.636  24.627   3.249  1.00 50.86           C  
-ATOM    225  O5'  DC A   9       6.926  23.547   2.611  1.00 43.99           O  
-ATOM    226  C4'  DC A   9       8.897  24.853   2.457  1.00 46.66           C  
-ATOM    227  O4'  DC A   9       9.638  23.627   2.448  1.00 42.69           O  
-ATOM    228  C3'  DC A   9       8.717  25.240   0.998  1.00 56.96           C  
-ATOM    229  O3'  DC A   9       9.470  26.414   0.667  1.00 63.54           O  
-ATOM    230  C2'  DC A   9       9.126  23.965   0.253  1.00 50.41           C  
-ATOM    231  C1'  DC A   9      10.241  23.483   1.157  1.00 41.08           C  
-ATOM    232  N1   DC A   9      10.524  22.022   1.015  1.00 37.23           N  
-ATOM    233  C2   DC A   9      11.814  21.603   0.840  1.00 40.54           C  
-ATOM    234  O2   DC A   9      12.691  22.447   0.670  1.00 43.89           O  
-ATOM    235  N3   DC A   9      12.106  20.297   0.873  1.00 32.57           N  
-ATOM    236  C4   DC A   9      11.141  19.395   1.046  1.00 24.65           C  
-ATOM    237  N4   DC A   9      11.461  18.075   1.089  1.00 27.84           N  
-ATOM    238  C5   DC A   9       9.803  19.775   1.177  1.00 17.61           C  
-ATOM    239  C6   DC A   9       9.499  21.133   1.167  1.00 30.63           C  
-ATOM    240  OP1  DC A   9       4.648  24.244   3.269  1.00 62.33           O  
-ATOM    241  OP2  DC A   9       5.010  21.905   2.470  1.00 51.53           O1-
-ATOM    242  H01  DC A   9       7.881  24.359   4.277  1.00 50.86           H  
-ATOM    243  H02  DC A   9       9.387  25.693   2.949  1.00 46.66           H  
-ATOM    244  H03  DC A   9       7.704  25.538   0.728  1.00 56.96           H  
-ATOM    245  H04  DC A   9       9.409  24.112  -0.789  1.00 50.41           H  
-ATOM    246  H05  DC A   9       8.308  23.246   0.199  1.00 50.41           H  
-ATOM    247  H06  DC A   9      11.169  24.018   0.956  1.00 41.08           H  
-ATOM    248  H07  DC A   9      10.736  17.384   1.217  1.00 27.84           H  
-ATOM    249  H08  DC A   9      12.424  17.785   0.993  1.00 27.84           H  
-ATOM    250  H09  DC A   9       9.017  19.027   1.284  1.00 17.61           H  
-ATOM    251  H10  DC A   9       8.471  21.477   1.277  1.00 30.63           H  
-ATOM    252  H12  DC A   9       7.027  25.530   3.276  1.00 50.86           H  
-ATOM    253  P    DG A  10       9.055  27.333  -0.581  1.00 65.48           P  
-ATOM    254  C5'  DG A  10      11.382  26.940  -1.720  1.00 71.73           C  
-ATOM    255  O5'  DG A  10       9.954  26.765  -1.771  1.00 70.30           O  
-ATOM    256  C4'  DG A  10      11.972  26.090  -2.802  1.00 58.69           C  
-ATOM    257  O4'  DG A  10      11.802  24.724  -2.404  1.00 41.03           O  
-ATOM    258  C3'  DG A  10      11.327  26.178  -4.188  1.00 45.61           C  
-ATOM    259  O3'  DG A  10      12.311  26.096  -5.214  1.00 52.70           O  
-ATOM    260  C2'  DG A  10      10.414  24.962  -4.186  1.00 36.02           C  
-ATOM    261  C1'  DG A  10      11.429  24.028  -3.587  1.00 50.90           C  
-ATOM    262  N1   DG A  10      12.729  19.299  -2.720  1.00 23.54           N  
-ATOM    263  C2   DG A  10      13.498  20.365  -3.082  1.00  8.73           C  
-ATOM    264  N2   DG A  10      14.834  20.169  -3.237  1.00 23.15           N  
-ATOM    265  N3   DG A  10      12.982  21.573  -3.267  1.00 24.68           N  
-ATOM    266  C4   DG A  10      11.656  21.601  -3.061  1.00 31.53           C  
-ATOM    267  C5   DG A  10      10.818  20.588  -2.718  1.00 38.99           C  
-ATOM    268  C6   DG A  10      11.376  19.292  -2.511  1.00 35.78           C  
-ATOM    269  O6   DG A  10      10.813  18.252  -2.179  1.00 34.90           O  
-ATOM    270  N7   DG A  10       9.541  21.009  -2.613  1.00 39.96           N  
-ATOM    271  C8   DG A  10       9.616  22.315  -2.910  1.00 44.49           C  
-ATOM    272  N9   DG A  10      10.890  22.713  -3.200  1.00 45.86           N  
-ATOM    273  OP1  DG A  10       9.496  28.717  -0.258  1.00 59.09           O  
-ATOM    274  OP2  DG A  10       7.632  27.106  -0.947  1.00 45.71           O1-
-ATOM    275  H01  DG A  10      11.763  26.626  -0.748  1.00 71.73           H  
-ATOM    276  H02  DG A  10      12.996  26.450  -2.907  1.00 58.69           H  
-ATOM    277  H03  DG A  10      10.803  27.115  -4.378  1.00 45.61           H  
-ATOM    278  H04  DG A  10       9.959  24.672  -5.133  1.00 36.02           H  
-ATOM    279  H05  DG A  10       9.534  25.093  -3.557  1.00 36.02           H  
-ATOM    280  H06  DG A  10      12.225  23.806  -4.298  1.00 50.90           H  
-ATOM    281  H07  DG A  10      13.209  18.420  -2.592  1.00 23.54           H  
-ATOM    282  H08  DG A  10      15.431  20.941  -3.499  1.00 23.15           H  
-ATOM    283  H09  DG A  10      15.230  19.252  -3.091  1.00 23.15           H  
-ATOM    284  H10  DG A  10       8.756  22.984  -2.919  1.00 44.49           H  
-ATOM    285  H11  DG A  10      11.648  27.987  -1.863  1.00 71.73           H  
-ATOM    286  P    DC A  11      12.763  27.421  -5.980  1.00 60.62           P  
-ATOM    287  C5'  DC A  11      15.275  27.108  -5.318  1.00 54.70           C  
-ATOM    288  O5'  DC A  11      14.272  27.086  -6.366  1.00 57.57           O  
-ATOM    289  C4'  DC A  11      16.222  25.946  -5.510  1.00 72.51           C  
-ATOM    290  O4'  DC A  11      15.443  24.754  -5.397  1.00 47.18           O  
-ATOM    291  C3'  DC A  11      16.942  25.827  -6.848  1.00 29.82           C  
-ATOM    292  O3'  DC A  11      18.340  25.511  -6.701  1.00 43.53           O  
-ATOM    293  C2'  DC A  11      16.118  24.767  -7.578  1.00 51.34           C  
-ATOM    294  C1'  DC A  11      15.856  23.836  -6.414  1.00 30.07           C  
-ATOM    295  N1   DC A  11      14.672  22.975  -6.637  1.00 23.25           N  
-ATOM    296  C2   DC A  11      14.802  21.628  -6.529  1.00 20.38           C  
-ATOM    297  O2   DC A  11      15.924  21.178  -6.314  1.00 38.77           O  
-ATOM    298  N3   DC A  11      13.723  20.842  -6.627  1.00 15.92           N  
-ATOM    299  C4   DC A  11      12.515  21.373  -6.836  1.00 15.82           C  
-ATOM    300  N4   DC A  11      11.410  20.574  -6.872  1.00 28.04           N  
-ATOM    301  C5   DC A  11      12.348  22.744  -6.978  1.00 26.17           C  
-ATOM    302  C6   DC A  11      13.470  23.558  -6.869  1.00 35.50           C  
-ATOM    303  OP1  DC A  11      12.796  28.572  -5.049  1.00 63.74           O  
-ATOM    304  OP2  DC A  11      11.886  27.542  -7.164  1.00 52.44           O1-
-ATOM    305  H01  DC A  11      14.789  27.026  -4.346  1.00 54.70           H  
-ATOM    306  H02  DC A  11      17.000  26.106  -4.763  1.00 72.51           H  
-ATOM    307  H03  DC A  11      16.988  26.760  -7.409  1.00 29.82           H  
-ATOM    308  H04  DC A  11      18.668  25.120  -7.514  1.00 43.53           H  
-ATOM    309  H05  DC A  11      16.597  24.313  -8.445  1.00 51.34           H  
-ATOM    310  H06  DC A  11      15.196  25.176  -7.992  1.00 51.34           H  
-ATOM    311  H07  DC A  11      16.719  23.199  -6.217  1.00 30.07           H  
-ATOM    312  H08  DC A  11      10.497  20.981  -7.015  1.00 28.04           H  
-ATOM    313  H09  DC A  11      11.505  19.575  -6.756  1.00 28.04           H  
-ATOM    314  H10  DC A  11      11.364  23.171  -7.170  1.00 26.17           H  
-ATOM    315  H11  DC A  11      15.831  28.044  -5.364  1.00 54.70           H  
-ATOM    316  H12  DC A  11      13.385  24.640  -6.968  1.00 35.50           H  
-TER   
-ATOM    317  C5'  DG B  14      14.100  10.021  -7.156  1.00 34.84           C  
-ATOM    318  O5'  DG B  14      13.051  10.094  -6.177  1.00 50.94           O  
-ATOM    319  C4'  DG B  14      15.113  10.992  -6.657  1.00 48.06           C  
-ATOM    320  O4'  DG B  14      14.556  12.300  -6.755  1.00 37.01           O  
-ATOM    321  C3'  DG B  14      15.445  10.806  -5.189  1.00 50.58           C  
-ATOM    322  O3'  DG B  14      16.836  10.560  -5.013  1.00 51.98           O  
-ATOM    323  C2'  DG B  14      14.937  12.100  -4.529  1.00 40.32           C  
-ATOM    324  C1'  DG B  14      15.058  13.086  -5.671  1.00 46.69           C  
-ATOM    325  N1   DG B  14      13.952  18.079  -5.973  1.00 19.52           N  
-ATOM    326  C2   DG B  14      15.171  17.485  -6.107  1.00 18.48           C  
-ATOM    327  N2   DG B  14      16.244  18.292  -6.325  1.00 36.58           N  
-ATOM    328  N3   DG B  14      15.329  16.161  -5.986  1.00 46.96           N  
-ATOM    329  C4   DG B  14      14.179  15.499  -5.721  1.00 35.70           C  
-ATOM    330  C5   DG B  14      12.937  16.041  -5.558  1.00 26.27           C  
-ATOM    331  C6   DG B  14      12.761  17.451  -5.710  1.00 40.82           C  
-ATOM    332  O6   DG B  14      11.723  18.111  -5.630  1.00 44.39           O  
-ATOM    333  N7   DG B  14      12.016  15.103  -5.269  1.00 37.54           N  
-ATOM    334  C8   DG B  14      12.710  13.957  -5.259  1.00 23.48           C  
-ATOM    335  N9   DG B  14      14.036  14.140  -5.536  1.00 29.17           N  
-ATOM    336  H01  DG B  14      14.501   9.014  -7.273  1.00 34.84           H  
-ATOM    337  H02  DG B  14      13.735  10.310  -8.141  1.00 34.84           H  
-ATOM    338  H03  DG B  14      16.013  10.841  -7.253  1.00 48.06           H  
-ATOM    339  H04  DG B  14      14.974   9.936  -4.732  1.00 50.58           H  
-ATOM    340  H05  DG B  14      15.486  12.388  -3.632  1.00 40.32           H  
-ATOM    341  H06  DG B  14      13.904  12.000  -4.196  1.00 40.32           H  
-ATOM    342  H07  DG B  14      16.056  13.518  -5.749  1.00 46.69           H  
-ATOM    343  H08  DG B  14      13.922  19.083  -6.078  1.00 19.52           H  
-ATOM    344  H09  DG B  14      17.167  17.892  -6.414  1.00 36.58           H  
-ATOM    345  H10  DG B  14      16.118  19.291  -6.398  1.00 36.58           H  
-ATOM    346  H11  DG B  14      12.265  12.984  -5.052  1.00 23.48           H  
-ATOM    347  H12  DG B  14      12.879  11.013  -5.960  1.00 50.94           H  
-ATOM    348  P    DC B  15      17.478  10.380  -3.569  1.00 46.26           P  
-ATOM    349  C5'  DC B  15      18.963  12.531  -3.996  1.00 28.78           C  
-ATOM    350  O5'  DC B  15      17.957  11.865  -3.208  1.00 40.97           O  
-ATOM    351  C4'  DC B  15      18.936  13.958  -3.536  1.00 32.84           C  
-ATOM    352  O4'  DC B  15      17.592  14.409  -3.622  1.00 37.24           O  
-ATOM    353  C3'  DC B  15      19.253  14.139  -2.066  1.00 43.98           C  
-ATOM    354  O3'  DC B  15      20.659  14.219  -1.858  1.00 40.90           O  
-ATOM    355  C2'  DC B  15      18.520  15.417  -1.728  1.00 36.26           C  
-ATOM    356  C1'  DC B  15      17.545  15.602  -2.872  1.00 20.54           C  
-ATOM    357  N1   DC B  15      16.145  15.696  -2.428  1.00 23.10           N  
-ATOM    358  C2   DC B  15      15.507  16.886  -2.558  1.00 32.12           C  
-ATOM    359  O2   DC B  15      16.162  17.846  -2.957  1.00 30.04           O  
-ATOM    360  N3   DC B  15      14.209  16.983  -2.264  1.00 32.94           N  
-ATOM    361  C4   DC B  15      13.536  15.919  -1.825  1.00 16.43           C  
-ATOM    362  N4   DC B  15      12.205  16.017  -1.553  1.00 34.91           N  
-ATOM    363  C5   DC B  15      14.164  14.689  -1.652  1.00 22.75           C  
-ATOM    364  C6   DC B  15      15.509  14.584  -1.979  1.00 26.42           C  
-ATOM    365  OP1  DC B  15      18.665   9.516  -3.729  1.00 46.07           O  
-ATOM    366  OP2  DC B  15      16.427   9.940  -2.633  1.00 40.43           O1-
-ATOM    367  H01  DC B  15      18.724  12.465  -5.058  1.00 28.78           H  
-ATOM    368  H02  DC B  15      19.668  14.482  -4.150  1.00 32.84           H  
-ATOM    369  H03  DC B  15      18.942  13.310  -1.430  1.00 43.98           H  
-ATOM    370  H04  DC B  15      19.194  16.266  -1.614  1.00 36.26           H  
-ATOM    371  H05  DC B  15      17.991  15.320  -0.780  1.00 36.26           H  
-ATOM    372  H06  DC B  15      17.821  16.514  -3.401  1.00 20.54           H  
-ATOM    373  H07  DC B  15      11.695  15.208  -1.227  1.00 34.91           H  
-ATOM    374  H08  DC B  15      11.728  16.898  -1.678  1.00 34.91           H  
-ATOM    375  H09  DC B  15      13.613  13.830  -1.269  1.00 22.75           H  
-ATOM    376  H10  DC B  15      16.039  13.637  -1.878  1.00 26.42           H  
-ATOM    377  H12  DC B  15      19.947  12.079  -3.869  1.00 28.78           H  
-ATOM    378  P    DG B  16      21.304  14.529  -0.436  1.00 42.39           P  
-ATOM    379  C5'  DG B  16      22.177  16.876  -1.212  1.00 33.20           C  
-ATOM    380  O5'  DG B  16      21.306  16.117  -0.363  1.00 45.08           O  
-ATOM    381  C4'  DG B  16      21.739  18.292  -1.021  1.00 24.95           C  
-ATOM    382  O4'  DG B  16      20.305  18.225  -1.048  1.00 32.83           O  
-ATOM    383  C3'  DG B  16      22.101  18.959   0.293  1.00 41.12           C  
-ATOM    384  O3'  DG B  16      22.592  20.293   0.097  1.00 53.45           O  
-ATOM    385  C2'  DG B  16      20.820  18.829   1.121  1.00 28.93           C  
-ATOM    386  C1'  DG B  16      19.765  18.985   0.046  1.00 37.44           C  
-ATOM    387  N1   DG B  16      14.712  19.349   0.418  1.00 17.72           N  
-ATOM    388  C2   DG B  16      15.606  20.268  -0.027  1.00 16.23           C  
-ATOM    389  N2   DG B  16      15.134  21.493  -0.382  1.00 33.42           N  
-ATOM    390  N3   DG B  16      16.912  20.017  -0.072  1.00 26.37           N  
-ATOM    391  C4   DG B  16      17.236  18.794   0.384  1.00 31.72           C  
-ATOM    392  C5   DG B  16      16.400  17.832   0.868  1.00  9.96           C  
-ATOM    393  C6   DG B  16      14.996  18.090   0.882  1.00 18.10           C  
-ATOM    394  O6   DG B  16      14.082  17.378   1.280  1.00 31.13           O  
-ATOM    395  N7   DG B  16      17.080  16.744   1.281  1.00 24.14           N  
-ATOM    396  C8   DG B  16      18.363  17.062   1.039  1.00 17.96           C  
-ATOM    397  N9   DG B  16      18.513  18.299   0.468  1.00 17.75           N  
-ATOM    398  OP1  DG B  16      22.696  14.087  -0.524  1.00 60.41           O  
-ATOM    399  OP2  DG B  16      20.488  13.954   0.650  1.00 51.09           O1-
-ATOM    400  H01  DG B  16      22.063  16.573  -2.253  1.00 33.20           H  
-ATOM    401  H02  DG B  16      22.237  18.884  -1.789  1.00 24.95           H  
-ATOM    402  H03  DG B  16      22.937  18.497   0.819  1.00 41.12           H  
-ATOM    403  H04  DG B  16      20.738  19.546   1.938  1.00 28.93           H  
-ATOM    404  H05  DG B  16      20.755  17.857   1.609  1.00 28.93           H  
-ATOM    405  H06  DG B  16      19.544  20.029  -0.176  1.00 37.44           H  
-ATOM    406  H07  DG B  16      13.739  19.620   0.406  1.00 17.72           H  
-ATOM    407  H08  DG B  16      15.773  22.208  -0.699  1.00 33.42           H  
-ATOM    408  H09  DG B  16      14.144  21.688  -0.328  1.00 33.42           H  
-ATOM    409  H10  DG B  16      19.199  16.403   1.273  1.00 17.96           H  
-ATOM    410  H11  DG B  16      23.229  16.729  -0.966  1.00 33.20           H  
-ATOM    411  P    DA B  17      22.904  21.238   1.339  1.00 46.87           P  
-ATOM    412  C5'  DA B  17      21.216  22.833   0.200  1.00 30.37           C  
-ATOM    413  O5'  DA B  17      21.577  22.107   1.390  1.00 39.51           O  
-ATOM    414  C4'  DA B  17      20.101  23.788   0.484  1.00 35.43           C  
-ATOM    415  O4'  DA B  17      18.913  23.054   0.816  1.00 43.05           O  
-ATOM    416  C3'  DA B  17      20.347  24.743   1.633  1.00 44.50           C  
-ATOM    417  O3'  DA B  17      19.732  26.010   1.411  1.00 78.59           O  
-ATOM    418  C2'  DA B  17      19.752  23.945   2.791  1.00 44.42           C  
-ATOM    419  C1'  DA B  17      18.497  23.393   2.145  1.00 42.55           C  
-ATOM    420  N1   DA B  17      14.482  20.557   3.593  1.00 35.01           N  
-ATOM    421  C2   DA B  17      14.597  21.801   3.118  1.00 36.47           C  
-ATOM    422  N3   DA B  17      15.700  22.472   2.783  1.00 38.96           N  
-ATOM    423  C4   DA B  17      16.791  21.706   3.002  1.00 28.24           C  
-ATOM    424  C5   DA B  17      16.842  20.424   3.488  1.00 18.80           C  
-ATOM    425  C6   DA B  17      15.577  19.817   3.786  1.00 32.58           C  
-ATOM    426  N6   DA B  17      15.448  18.537   4.242  1.00 29.54           N  
-ATOM    427  N7   DA B  17      18.114  19.984   3.584  1.00 27.60           N  
-ATOM    428  C8   DA B  17      18.847  21.020   3.133  1.00 20.07           C  
-ATOM    429  N9   DA B  17      18.079  22.095   2.758  1.00 34.56           N  
-ATOM    430  OP1  DA B  17      23.994  22.183   1.025  1.00 47.75           O  
-ATOM    431  OP2  DA B  17      23.104  20.390   2.538  1.00 46.81           O1-
-ATOM    432  H01  DA B  17      20.898  22.128  -0.568  1.00 30.37           H  
-ATOM    433  H02  DA B  17      20.009  24.379  -0.427  1.00 35.43           H  
-ATOM    434  H03  DA B  17      21.387  25.023   1.798  1.00 44.50           H  
-ATOM    435  H04  DA B  17      19.574  24.528   3.694  1.00 44.42           H  
-ATOM    436  H05  DA B  17      20.421  23.148   3.114  1.00 44.42           H  
-ATOM    437  H06  DA B  17      17.683  24.112   2.233  1.00 42.55           H  
-ATOM    438  H07  DA B  17      13.660  22.342   2.986  1.00 36.47           H  
-ATOM    439  H08  DA B  17      16.269  17.968   4.388  1.00 29.54           H  
-ATOM    440  H09  DA B  17      14.531  18.159   4.433  1.00 29.54           H  
-ATOM    441  H10  DA B  17      19.935  21.007   3.072  1.00 20.07           H  
-ATOM    442  H11  DA B  17      22.083  23.397  -0.144  1.00 30.37           H  
-ATOM    443  P    DA B  18      19.803  27.141   2.526  1.00 46.11           P  
-ATOM    444  C5'  DA B  18      17.203  27.028   2.452  1.00 40.72           C  
-ATOM    445  O5'  DA B  18      18.396  26.939   3.241  1.00 40.83           O  
-ATOM    446  C4'  DA B  18      16.035  26.958   3.388  1.00 66.52           C  
-ATOM    447  O4'  DA B  18      15.856  25.612   3.850  1.00 44.25           O  
-ATOM    448  C3'  DA B  18      16.101  27.861   4.615  1.00 63.34           C  
-ATOM    449  O3'  DA B  18      14.890  28.608   4.757  1.00 55.65           O  
-ATOM    450  C2'  DA B  18      16.368  26.844   5.724  1.00 34.49           C  
-ATOM    451  C1'  DA B  18      15.561  25.655   5.243  1.00 29.45           C  
-ATOM    452  N1   DA B  18      14.389  20.994   7.036  1.00 20.81           N  
-ATOM    453  C2   DA B  18      13.636  22.041   6.708  1.00 26.77           C  
-ATOM    454  N3   DA B  18      14.019  23.234   6.265  1.00 26.83           N  
-ATOM    455  C4   DA B  18      15.367  23.291   6.174  1.00 27.48           C  
-ATOM    456  C5   DA B  18      16.266  22.309   6.480  1.00 21.66           C  
-ATOM    457  C6   DA B  18      15.715  21.073   6.933  1.00 17.93           C  
-ATOM    458  N6   DA B  18      16.483  19.994   7.243  1.00 20.37           N  
-ATOM    459  N7   DA B  18      17.539  22.706   6.276  1.00 20.58           N  
-ATOM    460  C8   DA B  18      17.411  23.967   5.830  1.00 16.51           C  
-ATOM    461  N9   DA B  18      16.104  24.373   5.755  1.00 20.03           N  
-ATOM    462  OP1  DA B  18      19.796  28.478   1.888  1.00 49.20           O  
-ATOM    463  OP2  DA B  18      20.953  26.858   3.426  1.00 43.48           O1-
-ATOM    464  H01  DA B  18      17.163  26.201   1.743  1.00 40.72           H  
-ATOM    465  H02  DA B  18      15.199  27.317   2.787  1.00 66.52           H  
-ATOM    466  H03  DA B  18      16.861  28.642   4.593  1.00 63.34           H  
-ATOM    467  H04  DA B  18      16.097  27.192   6.721  1.00 34.49           H  
-ATOM    468  H05  DA B  18      17.428  26.603   5.798  1.00 34.49           H  
-ATOM    469  H06  DA B  18      14.518  25.759   5.541  1.00 29.45           H  
-ATOM    470  H07  DA B  18      12.561  21.901   6.817  1.00 26.77           H  
-ATOM    471  H08  DA B  18      17.488  20.049   7.161  1.00 20.37           H  
-ATOM    472  H09  DA B  18      16.048  19.137   7.555  1.00 20.37           H  
-ATOM    473  H10  DA B  18      18.256  24.599   5.557  1.00 16.51           H  
-ATOM    474  H11  DA B  18      17.186  27.960   1.888  1.00 40.72           H  
-ATOM    475  P    DT B  19      14.604  29.545   6.020  1.00 48.40           P  
-ATOM    476  C5'  DT B  19      12.398  28.171   6.303  1.00 55.04           C  
-ATOM    477  O5'  DT B  19      13.633  28.628   6.885  1.00 53.86           O  
-ATOM    478  C4'  DT B  19      11.809  27.217   7.302  1.00 44.86           C  
-ATOM    479  O4'  DT B  19      12.767  26.184   7.534  1.00 48.52           O  
-ATOM    480  C3'  DT B  19      11.515  27.822   8.669  1.00 41.77           C  
-ATOM    481  O3'  DT B  19      10.103  27.952   8.891  1.00 57.02           O  
-ATOM    482  C2'  DT B  19      12.267  26.906   9.630  1.00 39.28           C  
-ATOM    483  C1'  DT B  19      12.426  25.645   8.799  1.00 27.68           C  
-ATOM    484  N1   DT B  19      13.609  24.850   9.205  1.00 21.67           N  
-ATOM    485  C2   DT B  19      13.442  23.575   9.656  1.00 31.71           C  
-ATOM    486  O2   DT B  19      12.311  23.101   9.802  1.00 36.00           O  
-ATOM    487  N3   DT B  19      14.551  22.825   9.913  1.00 24.66           N  
-ATOM    488  C4   DT B  19      15.815  23.321   9.777  1.00 40.64           C  
-ATOM    489  O4   DT B  19      16.755  22.570  10.029  1.00 31.47           O  
-ATOM    490  C5   DT B  19      15.972  24.647   9.362  1.00 31.79           C  
-ATOM    491  C6   DT B  19      14.844  25.405   9.048  1.00 14.35           C  
-ATOM    492  C7   DT B  19      17.345  25.239   9.234  1.00 30.05           C  
-ATOM    493  OP1  DT B  19      13.792  30.696   5.582  1.00 50.18           O  
-ATOM    494  OP2  DT B  19      15.852  29.836   6.749  1.00 44.42           O1-
-ATOM    495  H01  DT B  19      12.587  27.664   5.357  1.00 55.04           H  
-ATOM    496  H02  DT B  19      10.864  26.882   6.874  1.00 44.86           H  
-ATOM    497  H03  DT B  19      11.853  28.850   8.797  1.00 41.77           H  
-ATOM    498  H04  DT B  19      11.755  26.747  10.579  1.00 39.28           H  
-ATOM    499  H05  DT B  19      13.235  27.326   9.904  1.00 39.28           H  
-ATOM    500  H06  DT B  19      11.544  25.008   8.867  1.00 27.68           H  
-ATOM    501  H07  DT B  19      14.433  21.868  10.215  1.00 24.66           H  
-ATOM    502  H08  DT B  19      14.949  26.426   8.682  1.00 14.35           H  
-ATOM    503  H09  DT B  19      18.043  24.469   8.905  1.00 30.05           H  
-ATOM    504  H10  DT B  19      17.326  26.047   8.503  1.00 30.05           H  
-ATOM    505  H11  DT B  19      11.722  28.999   6.090  1.00 55.04           H  
-ATOM    506  H12  DT B  19      17.664  25.629  10.200  1.00 30.05           H  
-ATOM    507  P    DT B  20       9.513  28.533  10.260  1.00 48.24           P  
-ATOM    508  C5'  DT B  20       8.576  26.148  10.664  1.00 50.41           C  
-ATOM    509  O5'  DT B  20       9.395  27.223  11.153  1.00 36.57           O  
-ATOM    510  C4'  DT B  20       8.655  25.060  11.678  1.00 32.08           C  
-ATOM    511  O4'  DT B  20      10.003  24.615  11.764  1.00 48.38           O  
-ATOM    512  C3'  DT B  20       8.272  25.471  13.087  1.00 29.99           C  
-ATOM    513  O3'  DT B  20       7.199  24.657  13.553  1.00 45.14           O  
-ATOM    514  C2'  DT B  20       9.586  25.307  13.860  1.00 32.42           C  
-ATOM    515  C1'  DT B  20      10.190  24.148  13.089  1.00 39.56           C  
-ATOM    516  N1   DT B  20      11.660  24.070  13.205  1.00 20.36           N  
-ATOM    517  C2   DT B  20      12.257  22.880  13.486  1.00 27.55           C  
-ATOM    518  O2   DT B  20      11.583  21.866  13.691  1.00 38.33           O  
-ATOM    519  N3   DT B  20      13.620  22.829  13.497  1.00 29.60           N  
-ATOM    520  C4   DT B  20      14.402  23.914  13.225  1.00 30.11           C  
-ATOM    521  O4   DT B  20      15.625  23.764  13.252  1.00 32.92           O  
-ATOM    522  C5   DT B  20      13.774  25.126  12.933  1.00 24.11           C  
-ATOM    523  C6   DT B  20      12.385  25.187  12.926  1.00 19.78           C  
-ATOM    524  C7   DT B  20      14.563  26.358  12.612  1.00 23.96           C  
-ATOM    525  OP1  DT B  20       8.145  29.007   9.998  1.00 41.28           O  
-ATOM    526  OP2  DT B  20      10.455  29.513  10.841  1.00 53.39           O1-
-ATOM    527  H01  DT B  20       8.950  25.796   9.703  1.00 50.41           H  
-ATOM    528  H02  DT B  20       7.948  24.303  11.339  1.00 32.08           H  
-ATOM    529  H03  DT B  20       7.890  26.487  13.192  1.00 29.99           H  
-ATOM    530  H04  DT B  20       9.475  25.142  14.932  1.00 32.42           H  
-ATOM    531  H05  DT B  20      10.206  26.201  13.803  1.00 32.42           H  
-ATOM    532  H06  DT B  20       9.764  23.196  13.407  1.00 39.56           H  
-ATOM    533  H07  DT B  20      14.069  21.951  13.716  1.00 29.60           H  
-ATOM    534  H08  DT B  20      11.879  26.125  12.698  1.00 19.78           H  
-ATOM    535  H09  DT B  20      15.524  26.072  12.184  1.00 23.96           H  
-ATOM    536  H10  DT B  20      14.012  26.966  11.894  1.00 23.96           H  
-ATOM    537  H11  DT B  20      14.729  26.932  13.524  1.00 23.96           H  
-ATOM    538  H13  DT B  20       7.546  26.474  10.516  1.00 50.41           H  
-ATOM    539  P    DC B  21       6.594  24.823  15.016  1.00 54.73           P  
-ATOM    540  C5'  DC B  21       7.331  22.352  15.433  1.00 60.86           C  
-ATOM    541  O5'  DC B  21       7.409  23.731  15.839  1.00 50.67           O  
-ATOM    542  C4'  DC B  21       8.100  21.598  16.461  1.00 40.86           C  
-ATOM    543  O4'  DC B  21       9.478  21.902  16.263  1.00 36.88           O  
-ATOM    544  C3'  DC B  21       7.766  22.045  17.879  1.00 53.80           C  
-ATOM    545  O3'  DC B  21       7.036  21.041  18.611  1.00 79.04           O  
-ATOM    546  C2'  DC B  21       9.123  22.414  18.469  1.00 48.43           C  
-ATOM    547  C1'  DC B  21      10.107  21.743  17.523  1.00 36.51           C  
-ATOM    548  N1   DC B  21      11.328  22.556  17.331  1.00 24.72           N  
-ATOM    549  C2   DC B  21      12.534  21.939  17.329  1.00 30.96           C  
-ATOM    550  O2   DC B  21      12.560  20.731  17.579  1.00 34.53           O  
-ATOM    551  N3   DC B  21      13.639  22.639  17.035  1.00 31.69           N  
-ATOM    552  C4   DC B  21      13.560  23.938  16.739  1.00 21.53           C  
-ATOM    553  N4   DC B  21      14.685  24.628  16.404  1.00 23.72           N  
-ATOM    554  C5   DC B  21      12.338  24.609  16.736  1.00 30.74           C  
-ATOM    555  C6   DC B  21      11.193  23.878  17.035  1.00 27.58           C  
-ATOM    556  OP1  DC B  21       5.169  24.424  14.987  1.00 53.98           O  
-ATOM    557  OP2  DC B  21       6.870  26.189  15.511  1.00 65.53           O1-
-ATOM    558  H01  DC B  21       7.776  22.217  14.447  1.00 60.86           H  
-ATOM    559  H02  DC B  21       7.858  20.540  16.355  1.00 40.86           H  
-ATOM    560  H03  DC B  21       7.083  22.893  17.920  1.00 53.80           H  
-ATOM    561  H04  DC B  21       9.240  22.094  19.505  1.00 48.43           H  
-ATOM    562  H05  DC B  21       9.265  23.495  18.480  1.00 48.43           H  
-ATOM    563  H06  DC B  21      10.348  20.743  17.883  1.00 36.51           H  
-ATOM    564  H07  DC B  21      14.625  25.609  16.170  1.00 23.72           H  
-ATOM    565  H08  DC B  21      15.580  24.159  16.390  1.00 23.72           H  
-ATOM    566  H09  DC B  21      12.282  25.673  16.507  1.00 30.74           H  
-ATOM    567  H10  DC B  21      10.211  24.352  17.032  1.00 27.58           H  
-ATOM    568  H12  DC B  21       6.300  22.006  15.361  1.00 60.86           H  
-ATOM    569  P    DG B  22       6.509  21.324  20.099  1.00 56.50           P  
-ATOM    570  C5'  DG B  22       8.216  19.559  21.073  1.00 73.42           C  
-ATOM    571  O5'  DG B  22       7.767  20.924  20.993  1.00 66.30           O  
-ATOM    572  C4'  DG B  22       9.422  19.557  21.977  1.00 42.96           C  
-ATOM    573  O4'  DG B  22      10.493  20.260  21.319  1.00 52.87           O  
-ATOM    574  C3'  DG B  22       9.267  20.267  23.325  1.00 38.51           C  
-ATOM    575  O3'  DG B  22      10.088  19.657  24.293  1.00 60.28           O  
-ATOM    576  C2'  DG B  22       9.751  21.670  22.990  1.00 22.00           C  
-ATOM    577  C1'  DG B  22      10.988  21.226  22.256  1.00 24.85           C  
-ATOM    578  N1   DG B  22      15.268  22.983  20.308  1.00 25.22           N  
-ATOM    579  C2   DG B  22      15.023  21.776  20.891  1.00 11.07           C  
-ATOM    580  N2   DG B  22      16.066  20.914  21.038  1.00 25.92           N  
-ATOM    581  N3   DG B  22      13.815  21.452  21.350  1.00 19.05           N  
-ATOM    582  C4   DG B  22      12.902  22.429  21.151  1.00 23.69           C  
-ATOM    583  C5   DG B  22      13.072  23.653  20.580  1.00 25.66           C  
-ATOM    584  C6   DG B  22      14.370  24.003  20.102  1.00 28.34           C  
-ATOM    585  O6   DG B  22      14.747  25.057  19.585  1.00 31.85           O  
-ATOM    586  N7   DG B  22      11.921  24.362  20.566  1.00 39.18           N  
-ATOM    587  C8   DG B  22      11.037  23.545  21.159  1.00 23.91           C  
-ATOM    588  N9   DG B  22      11.599  22.357  21.543  1.00 25.91           N  
-ATOM    589  OP1  DG B  22       5.387  20.397  20.396  1.00 50.81           O  
-ATOM    590  OP2  DG B  22       6.235  22.774  20.306  1.00 53.84           O1-
-ATOM    591  H01  DG B  22       8.486  19.192  20.083  1.00 73.42           H  
-ATOM    592  H02  DG B  22       9.597  18.499  22.173  1.00 42.96           H  
-ATOM    593  H03  DG B  22       8.259  20.242  23.740  1.00 38.51           H  
-ATOM    594  H04  DG B  22       9.882  22.366  23.818  1.00 22.00           H  
-ATOM    595  H05  DG B  22       9.055  22.218  22.355  1.00 22.00           H  
-ATOM    596  H06  DG B  22      11.755  20.827  22.920  1.00 24.85           H  
-ATOM    597  H07  DG B  22      16.214  23.146  19.993  1.00 25.22           H  
-ATOM    598  H08  DG B  22      15.922  20.018  21.481  1.00 25.92           H  
-ATOM    599  H09  DG B  22      16.984  21.170  20.704  1.00 25.92           H  
-ATOM    600  H10  DG B  22       9.989  23.799  21.317  1.00 23.91           H  
-ATOM    601  H11  DG B  22       7.432  18.909  21.461  1.00 73.42           H  
-ATOM    602  P    DC B  23       9.477  18.627  25.340  1.00 55.93           P  
-ATOM    603  C5'  DC B  23      11.688  17.170  25.310  1.00 63.13           C  
-ATOM    604  O5'  DC B  23      10.807  18.067  26.034  1.00 59.70           O  
-ATOM    605  C4'  DC B  23      13.115  17.573  25.593  1.00 27.86           C  
-ATOM    606  O4'  DC B  23      13.284  18.804  24.893  1.00 50.51           O  
-ATOM    607  C3'  DC B  23      13.441  17.879  27.059  1.00 46.45           C  
-ATOM    608  O3'  DC B  23      14.341  16.938  27.677  1.00 57.21           O  
-ATOM    609  C2'  DC B  23      13.928  19.322  27.025  1.00 68.01           C  
-ATOM    610  C1'  DC B  23      14.312  19.508  25.568  1.00 32.05           C  
-ATOM    611  N1   DC B  23      14.144  20.932  25.170  1.00 23.28           N  
-ATOM    612  C2   DC B  23      15.199  21.595  24.630  1.00 20.62           C  
-ATOM    613  O2   DC B  23      16.257  20.984  24.504  1.00 29.62           O  
-ATOM    614  N3   DC B  23      15.067  22.877  24.257  1.00 39.00           N  
-ATOM    615  C4   DC B  23      13.898  23.510  24.404  1.00 30.44           C  
-ATOM    616  N4   DC B  23      13.771  24.813  24.018  1.00 34.66           N  
-ATOM    617  C5   DC B  23      12.795  22.866  24.967  1.00 27.74           C  
-ATOM    618  C6   DC B  23      12.935  21.540  25.359  1.00 24.58           C  
-ATOM    619  OP1  DC B  23       8.767  17.534  24.627  1.00 45.14           O  
-ATOM    620  OP2  DC B  23       8.670  19.409  26.312  1.00 41.61           O1-
-ATOM    621  H01  DC B  23      11.490  17.242  24.241  1.00 63.13           H  
-ATOM    622  H02  DC B  23      13.757  16.741  25.302  1.00 27.86           H  
-ATOM    623  H03  DC B  23      12.574  17.767  27.711  1.00 46.45           H  
-ATOM    624  H04  DC B  23      14.579  16.258  27.043  1.00 57.21           H  
-ATOM    625  H05  DC B  23      14.746  19.519  27.717  1.00 68.01           H  
-ATOM    626  H06  DC B  23      13.136  20.012  27.315  1.00 68.01           H  
-ATOM    627  H07  DC B  23      15.335  19.191  25.366  1.00 32.05           H  
-ATOM    628  H08  DC B  23      12.889  25.291  24.136  1.00 34.66           H  
-ATOM    629  H09  DC B  23      14.559  25.299  23.614  1.00 34.66           H  
-ATOM    630  H10  DC B  23      11.848  23.390  25.096  1.00 27.74           H  
-ATOM    631  H11  DC B  23      11.519  16.141  25.629  1.00 63.13           H  
-ATOM    632  H12  DC B  23      12.101  20.999  25.806  1.00 24.58           H  
-TER   
-END

examples/Cyclohexane.sdf

@@ -1,127 +0,0 @@
-8078
-  -OEChem-10072506073D
-
- 18 18  0     0  0  0  0  0  0999 V2000
-   -0.0435   -1.4573   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2404   -0.7663    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2838   -0.6910    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.2838    0.6911   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2404    0.7662   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0435    1.4573    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0460   -1.5425   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.0739   -2.4771    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3129   -0.8111    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1083   -1.3026   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1821   -1.1746   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3588   -0.7314    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.1821    1.1746    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3590    0.7315   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.3129    0.8110   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.1083    1.3025    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0459    1.5425    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.0738    2.4771   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  1  0  0  0  0
-  1  3  1  0  0  0  0
-  1  7  1  0  0  0  0
-  1  8  1  0  0  0  0
-  2  4  1  0  0  0  0
-  2  9  1  0  0  0  0
-  2 10  1  0  0  0  0
-  3  5  1  0  0  0  0
-  3 11  1  0  0  0  0
-  3 12  1  0  0  0  0
-  4  6  1  0  0  0  0
-  4 13  1  0  0  0  0
-  4 14  1  0  0  0  0
-  5  6  1  0  0  0  0
-  5 15  1  0  0  0  0
-  5 16  1  0  0  0  0
-  6 17  1  0  0  0  0
-  6 18  1  0  0  0  0
-M  END
-> <PUBCHEM_COMPOUND_CID>
-8078
-
-> <PUBCHEM_CONFORMER_RMSD>
-0.4
-
-> <PUBCHEM_CONFORMER_DIVERSEORDER>
-1
-
-> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
-0
-
-> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
-1.2
-
-> <PUBCHEM_PHARMACOPHORE_FEATURES>
-1
-6 1 2 3 4 5 6 rings
-
-> <PUBCHEM_HEAVY_ATOM_COUNT>
-6
-
-> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_DEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
-0
-
-> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
-0
-
-> <PUBCHEM_COMPONENT_COUNT>
-1
-
-> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
-
-> <PUBCHEM_CONFORMER_ID>
-00001F8E00000001
-
-> <PUBCHEM_MMFF94_ENERGY>
--3.5609
-
-> <PUBCHEM_FEATURE_SELFOVERLAP>
-5.074
-
-> <PUBCHEM_SHAPE_FINGERPRINT>
-16714656 1 18049457116586536972
-20096714 4 17907303508551530834
-21040471 1 18338796835377353517
-29004967 10 17753336657820641491
-
-> <PUBCHEM_SHAPE_MULTIPOLES>
-123.48
-1.68
-1.68
-0.67
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <PUBCHEM_SHAPE_SELFOVERLAP>
-230.793
-
-> <PUBCHEM_SHAPE_VOLUME>
-75.9
-
-> <PUBCHEM_COORDINATE_TYPE>
-2
-5
-10
-
-$$$$

examples/Fe2O3.cif

@@ -1,61 +0,0 @@
-# generated using pymatgen
-data_Fe2O3
-_symmetry_space_group_name_H-M   'P 1'
-_cell_length_a   5.09190205
-_cell_length_b   5.09190205
-_cell_length_c   13.77429765
-_cell_angle_alpha   90.00000000
-_cell_angle_beta   90.00000000
-_cell_angle_gamma   120.00000000
-_symmetry_Int_Tables_number   1
-_chemical_formula_structural   Fe2O3
-_chemical_formula_sum   'Fe12 O18'
-_cell_volume   309.28593927
-_cell_formula_units_Z   6
-loop_
- _symmetry_equiv_pos_site_id
- _symmetry_equiv_pos_as_xyz
-  1  'x, y, z'
-loop_
- _atom_type_symbol
- _atom_type_oxidation_number
-  Fe3+  3.0
-  O2-  -2.0
-loop_
- _atom_site_type_symbol
- _atom_site_label
- _atom_site_symmetry_multiplicity
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
-  Fe3+  Fe0  1  0.33333333  0.66666667  0.52148950  1
-  Fe3+  Fe1  1  0.00000000  0.00000000  0.64517717  1
-  Fe3+  Fe2  1  0.33333333  0.66666667  0.81184384  1
-  Fe3+  Fe3  1  0.66666667  0.33333333  0.68815616  1
-  Fe3+  Fe4  1  0.00000000  0.00000000  0.85482283  1
-  Fe3+  Fe5  1  0.66666667  0.33333333  0.97851050  1
-  Fe3+  Fe6  1  0.00000000  0.00000000  0.14517717  1
-  Fe3+  Fe7  1  0.33333333  0.66666667  0.02148950  1
-  Fe3+  Fe8  1  0.66666667  0.33333333  0.18815616  1
-  Fe3+  Fe9  1  0.33333333  0.66666667  0.31184384  1
-  Fe3+  Fe10  1  0.66666667  0.33333333  0.47851050  1
-  Fe3+  Fe11  1  0.00000000  0.00000000  0.35482283  1
-  O2-  O12  1  0.69459910  0.69459910  0.75000000  1
-  O2-  O13  1  0.30540090  0.00000000  0.75000000  1
-  O2-  O14  1  0.66666667  0.02793243  0.58333333  1
-  O2-  O15  1  0.36126576  0.33333333  0.58333333  1
-  O2-  O16  1  0.97206757  0.63873424  0.58333333  1
-  O2-  O17  1  0.00000000  0.30540090  0.75000000  1
-  O2-  O18  1  0.36126576  0.02793243  0.08333333  1
-  O2-  O19  1  0.97206757  0.33333333  0.08333333  1
-  O2-  O20  1  0.33333333  0.36126576  0.91666667  1
-  O2-  O21  1  0.02793243  0.66666667  0.91666667  1
-  O2-  O22  1  0.63873424  0.97206757  0.91666667  1
-  O2-  O23  1  0.66666667  0.63873424  0.08333333  1
-  O2-  O24  1  0.02793243  0.36126576  0.41666667  1
-  O2-  O25  1  0.63873424  0.66666667  0.41666667  1
-  O2-  O26  1  0.00000000  0.69459909  0.25000000  1
-  O2-  O27  1  0.69459909  0.00000000  0.25000000  1
-  O2-  O28  1  0.30540090  0.30540090  0.25000000  1
-  O2-  O29  1  0.33333333  0.97206757  0.41666667  1

examples/HEA.cif

@@ -0,0 +1,89 @@
+data_image0
+_chemical_formula_structural       Cr16Fe16Ni16Sn16
+_chemical_formula_sum              "Cr16 Fe16 Ni16 Sn16"
+_cell_length_a       6.28036836238552
+_cell_length_b       9.729504828593834
+_cell_length_c       16.851996690897195
+_cell_angle_alpha    95.52183275573677
+_cell_angle_beta     98.573104985915
+_cell_angle_gamma    97.41755573965753
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Cr  Cr1       1.0  0.0  0.0  0.0  1.0000
+  Cr  Cr2       1.0  0.37500000000000006  0.25  0.3125  1.0000
+  Cr  Cr3       1.0  0.06250000000000003  0.375  0.71875  1.0000
+  Cr  Cr4       1.0  0.25  0.5  0.875  1.0000
+  Cr  Cr5       1.0  0.5625  0.37499999999999994  0.96875  1.0000
+  Cr  Cr6       1.0  0.12499999999999997  0.7499999999999999  0.4375  1.0000
+  Cr  Cr7       1.0  0.6875000000000001  0.12499999999999986  0.9062500000000001  1.0000
+  Cr  Cr8       1.0  0.37500000000000006  0.75  0.31250000000000006  1.0000
+  Cr  Cr9       1.0  0.7500000000000001  0.0  0.625  1.0000
+  Cr  Cr10      1.0  0.3125  0.375  0.09375000000000003  1.0000
+  Cr  Cr11      1.0  0.6875000000000001  0.625  0.40625  1.0000
+  Cr  Cr12      1.0  0.8749999999999999  0.7499999999999998  0.5625  1.0000
+  Cr  Cr13      1.0  0.625  0.24999999999999992  0.1875  1.0000
+  Cr  Cr14      1.0  0.125  0.25  0.4375  1.0000
+  Cr  Cr15      1.0  0.3125  0.375  0.59375  1.0000
+  Cr  Cr16      1.0  0.43750000000000006  0.125  0.53125  1.0000
+  Fe  Fe1       1.0  0.18750000000000003  0.125  0.15625  1.0000
+  Fe  Fe2       1.0  0.5625000000000001  0.375  0.46875000000000006  1.0000
+  Fe  Fe3       1.0  0.7500000000000001  0.5  0.625  1.0000
+  Fe  Fe4       1.0  0.9375000000000001  0.625  0.7812500000000001  1.0000
+  Fe  Fe5       1.0  0.12499999999999997  0.7499999999999998  0.9375000000000001  1.0000
+  Fe  Fe6       1.0  0.6875000000000001  0.12499999999999996  0.40625  1.0000
+  Fe  Fe7       1.0  0.7499999999999999  0.49999999999999994  0.12499999999999997  1.0000
+  Fe  Fe8       1.0  0.3125  0.8749999999999999  0.59375  1.0000
+  Fe  Fe9       1.0  0.8750000000000001  0.25  0.0625  1.0000
+  Fe  Fe10      1.0  0.8125000000000001  0.8750000000000001  0.84375  1.0000
+  Fe  Fe11      1.0  0.18750000000000003  0.625  0.15624999999999997  1.0000
+  Fe  Fe12      1.0  0.1250000000000001  0.25  0.9375000000000001  1.0000
+  Fe  Fe13      1.0  0.5  0.5  0.25  1.0000
+  Fe  Fe14      1.0  0.8125  0.375  0.34375000000000006  1.0000
+  Fe  Fe15      1.0  0.7500000000000001  0.0  0.125  1.0000
+  Fe  Fe16      1.0  0.8750000000000001  0.7499999999999999  0.06250000000000001  1.0000
+  Ni  Ni1       1.0  0.3125000000000001  0.8750000000000001  0.09375  1.0000
+  Ni  Ni2       1.0  0.5  0.0  0.25  1.0000
+  Ni  Ni3       1.0  0.43750000000000006  0.625  0.031249999999999976  1.0000
+  Ni  Ni4       1.0  0.625  0.75  0.18750000000000006  1.0000
+  Ni  Ni5       1.0  0.18750000000000003  0.12499999999999996  0.65625  1.0000
+  Ni  Ni6       1.0  0.25  0.5  0.375  1.0000
+  Ni  Ni7       1.0  0.625  0.7499999999999998  0.6875000000000001  1.0000
+  Ni  Ni8       1.0  0.0  0.5  0.0  1.0000
+  Ni  Ni9       1.0  0.9375000000000001  0.12499999999999996  0.78125  1.0000
+  Ni  Ni10      1.0  0.43750000000000006  0.125  0.03125  1.0000
+  Ni  Ni11      1.0  0.18750000000000003  0.625  0.65625  1.0000
+  Ni  Ni12      1.0  0.49999999999999994  0.49999999999999994  0.75  1.0000
+  Ni  Ni13      1.0  0.6875000000000002  0.6250000000000001  0.9062500000000001  1.0000
+  Ni  Ni14      1.0  0.06249999999999995  0.8749999999999999  0.21875  1.0000
+  Ni  Ni15      1.0  0.625  0.24999999999999992  0.6875000000000001  1.0000
+  Ni  Ni16      1.0  0.8125  0.37499999999999994  0.84375  1.0000
+  Sn  Sn1       1.0  0.8750000000000001  0.25000000000000006  0.5625000000000001  1.0000
+  Sn  Sn2       1.0  0.8125  0.8749999999999999  0.34375  1.0000
+  Sn  Sn3       1.0  0.0  0.0  0.5  1.0000
+  Sn  Sn4       1.0  0.37500000000000006  0.25  0.8125  1.0000
+  Sn  Sn5       1.0  0.9375000000000001  0.625  0.28124999999999994  1.0000
+  Sn  Sn6       1.0  0.5  0.0  0.7500000000000001  1.0000
+  Sn  Sn7       1.0  0.062499999999999986  0.37499999999999994  0.21875  1.0000
+  Sn  Sn8       1.0  0.43749999999999994  0.6249999999999999  0.53125  1.0000
+  Sn  Sn9       1.0  0.5625000000000002  0.8750000000000001  0.46875000000000006  1.0000
+  Sn  Sn10      1.0  0.06250000000000003  0.8750000000000001  0.71875  1.0000
+  Sn  Sn11      1.0  0.25  0.9999999999999999  0.8750000000000001  1.0000
+  Sn  Sn12      1.0  0.0  0.5  0.5  1.0000
+  Sn  Sn13      1.0  0.3750000000000001  0.7499999999999999  0.8125000000000001  1.0000
+  Sn  Sn14      1.0  0.5625  0.8749999999999999  0.96875  1.0000
+  Sn  Sn15      1.0  0.9375000000000001  0.12499999999999999  0.28125000000000006  1.0000
+  Sn  Sn16      1.0  0.25  0.0  0.37500000000000006  1.0000

examples/PtO2.cif

@@ -1,37 +0,0 @@
-# generated using pymatgen
-data_PtO2
-_symmetry_space_group_name_H-M   'P 1'
-_cell_length_a   3.15683565
-_cell_length_b   4.51006709
-_cell_length_c   4.54716258
-_cell_angle_alpha   90.00000000
-_cell_angle_beta   90.00000000
-_cell_angle_gamma   90.00000000
-_symmetry_Int_Tables_number   1
-_chemical_formula_structural   PtO2
-_chemical_formula_sum   'Pt2 O4'
-_cell_volume   64.74041173
-_cell_formula_units_Z   2
-loop_
- _symmetry_equiv_pos_site_id
- _symmetry_equiv_pos_as_xyz
-  1  'x, y, z'
-loop_
- _atom_type_symbol
- _atom_type_oxidation_number
-  Pt4+  4.0
-  O2-  -2.0
-loop_
- _atom_site_type_symbol
- _atom_site_label
- _atom_site_symmetry_multiplicity
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
-  Pt4+  Pt0  1  0.00000000  0.00000000  0.00000000  1
-  Pt4+  Pt1  1  0.50000000  0.50000000  0.50000000  1
-  O2-  O2  1  0.00000000  0.35919063  0.26139693  1
-  O2-  O3  1  0.00000000  0.64080937  0.73860307  1
-  O2-  O4  1  0.50000000  0.14080937  0.76139693  1
-  O2-  O5  1  0.50000000  0.85919063  0.23860307  1

examples/bis(EDA)Cu.xyz

@@ -0,0 +1,27 @@
+25
+
+Cu    -0.2209807697981   0.1562206673100  -0.2702543144077
+N      1.3137548957875   0.5160811070801  -0.0621790201316
+N     -1.1697941926852   1.4084676437792  -0.0263661851676
+N     -0.7320211993524  -0.9279028046343   0.7746834539678
+N     -0.2960297954951  -0.3714737952478  -1.7682696819292
+H      1.7700594700635   0.1119337839006   0.7526330653817
+C      2.0438061361622   0.0308270007188  -1.2618458080557
+H     -1.0108892443997   0.0422201550814  -2.3628208275489
+C      1.0207299436500  -0.0899056474093  -2.3958258294877
+C    -2.2538881983659   0.9615829458907   0.8858629213719
+H    -0.7134131668629   2.1820906425597   0.4512217736737
+C    -1.7253926400061  -0.2555826059551   1.6515646734439
+H    -1.2262564948403  -1.7086072518402   0.3492806868790
+H    -3.1395531268796   0.6889984401720   0.3030099080986
+H    -2.5740755889657   1.7602483067208   1.5638712990201
+H    -1.2429302450851   0.0606801517349   2.5817426367378
+H    -2.5346090735134  -0.9320481538840   1.9474572953618
+H     2.4943754630577  -0.9442944371524  -1.0510333860111
+H     2.8734708369333   0.6931121163594  -1.5322893849642
+H     0.9687160022358   0.8454661710213  -2.9622572009160
+H     1.3042473510312  -0.8635089531977  -3.1178965470356
+H    -0.4235273777421  -1.3779232965060  -1.8421840816046
+H     1.4990253393107   1.5151243421802  -0.0145688038723
+H    -0.0275971835230  -1.3439425457617   1.3799526346530
+H    -1.6118216269878   1.8130129511840  -0.8489698824425

examples/dioctyl_sebacate.xyz

@@ -1,82 +0,0 @@
-80
-Model[1]: Jmol 16.3.37  2025-08-08 04:46
-C      14.09028     -0.05844      1.22558
-C      12.87715     -0.69566      0.54490
-C      11.61307      0.07577      0.92939
-C      10.39994     -0.56144      0.24871
-C       9.13587      0.20999      0.63310
-C       9.21502      1.63109      0.07166
-C       8.01399      2.44139      0.56345
-C       7.90974     -0.49930      0.05472
-O       6.70353      0.15810      0.52500
-C       5.53213     -0.34556      0.10587
-O       5.51510     -1.30401     -0.62963
-C       4.23799      0.28443      0.55261
-C       3.06152     -0.47554     -0.06320
-C       1.74774      0.16402      0.39040
-C       0.57126     -0.59596     -0.22541
-C      -0.74261      0.04371      0.22820
-C      -1.91909     -0.71627     -0.38762
-C      -3.23286     -0.07670      0.06589
-C      -4.40933     -0.83668     -0.54992
-C      -5.70337     -0.20669     -0.10318
-O      -5.68644      0.75176      0.63232
-O      -6.87487     -0.71034     -0.52231
-C      -8.08108     -0.05294     -0.05204
-C      -9.30711     -0.76223     -0.63041
-C      -9.38057     -2.18675     -0.07698
-C     -10.52545     -2.93988     -0.75723
-C     -10.57205      0.00348     -0.23719
-C     -10.57361      1.37166     -0.92200
-C     -11.79367      2.17137     -0.46087
-C     -11.79523      3.53955     -1.14569
-H      14.18511      0.97830      0.90278
-H      13.95911     -0.09177      2.30717
-H      14.99085     -0.60803      0.95168
-H      13.00831     -0.66232     -0.53669
-H      12.78242     -1.73239      0.86771
-H      11.48191      0.04244      2.01088
-H      11.70780      1.11261      0.60658
-H      10.53111     -0.52811     -0.83288
-H      10.30522     -1.59818      0.57142
-H       9.05232      0.25256      1.71908
-H      10.13632      2.10485      0.41057
-H       9.20574      1.59243     -1.01759
-H       7.10108      2.04305      0.12069
-H       7.95036      2.37407      1.64948
-H       8.13478      3.48432      0.27045
-H       7.94567     -0.45736     -1.03384
-H       7.90598     -1.54017      0.37819
-H       4.16930      0.24151      1.63960
-H       4.20899      1.32442      0.22747
-H       3.13031     -0.43263     -1.15019
-H       3.09061     -1.51553      0.26194
-H       1.67895      0.12110      1.47739
-H       1.71864      1.20401      0.06526
-H       0.63996     -0.55304     -1.31240
-H       0.60036     -1.63584      0.09974
-H      -0.81130      0.00079      1.31509
-H      -0.77161      1.08370     -0.09694
-H      -1.85029     -0.67335     -1.47460
-H      -1.88998     -1.75625     -0.06257
-H      -3.30165     -0.11962      1.15287
-H      -3.26196      0.96329     -0.25925
-H      -4.34064     -0.79376     -1.63691
-H      -4.38023     -1.87656     -0.22478
-H      -8.11692     -0.09488      1.03663
-H      -8.07732      0.98792     -0.37551
-H      -9.22721     -0.79828     -1.71691
-H      -8.43992     -2.70159     -0.27288
-H      -9.55771     -2.15029      0.99794
-H     -10.61433     -3.93553     -0.32263
-H     -11.45756     -2.39443     -0.60952
-H     -10.32025     -3.02612     -1.82428
-H     -11.45049     -0.56075     -0.55068
-H     -10.59376      0.13835      0.84420
-H      -9.66426      1.91134     -0.65756
-H     -10.61480      1.23693     -2.00284
-H     -12.70301      1.63169     -0.72532
-H     -11.75247      2.30611      0.61997
-H     -12.66443      4.10930     -0.81712
-H     -10.88588      4.07923     -0.88124
-H     -11.83642      3.40482     -2.22653

examples/ethylene_carbonate.xyz

@@ -0,0 +1,12 @@
+10
+ethylene carbonate
+O         -0.12334       -1.10922        0.16737
+C          0.64058        0.00703        0.00189
+C         -1.46757       -0.74526       -0.08091
+C         -1.47502        0.74033        0.08533
+O         -0.13418        1.11813       -0.16228
+O          1.86114        0.01331        0.00048
+H         -2.13521       -1.24337        0.62850
+H         -1.74077       -1.05266       -1.09551
+H         -1.75177        1.04514        1.09984
+H         -2.14685        1.23129       -0.62434

examples/gold_nanoparticle_crystal.cif

@@ -0,0 +1,1944 @@
+#------------------------------------------------------------------------------
+#$Date: 2016-03-05 10:55:21 +0200 (Sat, 05 Mar 2016) $
+#$Revision: 177732 $
+#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/05/1540567.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1540567
+loop_
+_publ_author_name
+'Tofanelli, Marcus A.'
+'Salorinne, Kirsi'
+'Ni, Thomas W.'
+'Malola, Sami'
+'Newell, Brian'
+'Phillips, Billy'
+'H\"akkinen, Hannu'
+'Ackerson, Christopher J.'
+_publ_section_title
+;
+ Jahn--Teller effects in Au25(SR)18
+;
+_journal_issue                   3
+_journal_name_full               'Chem. Sci.'
+_journal_page_first              1882
+_journal_paper_doi               10.1039/C5SC02134K
+_journal_volume                  7
+_journal_year                    2016
+_chemical_formula_moiety         'C144 H144 Au25 S18'
+_chemical_formula_sum            'C148 H170 Au25 O2 S36'
+_chemical_formula_weight         8059.15
+_chemical_name_systematic        'Au25(PET)18 in the neutral charge state'
+_space_group_crystal_system      triclinic
+_space_group_IT_number           2
+_space_group_name_Hall           '-P 1'
+_space_group_name_H-M_alt        'P -1'
+_symmetry_space_group_name_Hall  '-P 1'
+_symmetry_space_group_name_H-M   'P -1'
+_atom_sites_solution_hydrogens   geom
+_audit_creation_method           SHELXL-2013
+_audit_update_record
+;
+2015-03-19 deposited with the CCDC.
+2015-11-24 downloaded from the CCDC.
+;
+_cell_angle_alpha                65.00(3)
+_cell_angle_beta                 64.00(3)
+_cell_angle_gamma                81.00(3)
+_cell_formula_units_Z            1
+_cell_length_a                   16.174(3)
+_cell_length_b                   17.746(4)
+_cell_length_c                   17.830(4)
+_cell_measurement_temperature    293(2)
+_cell_volume                     4166(2)
+_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
+_diffrn_ambient_temperature      293(2)
+_diffrn_measured_fraction_theta_full 0.999
+_diffrn_measured_fraction_theta_max 1.000
+_diffrn_radiation_type           MoK\a
+_diffrn_radiation_wavelength     0.71073
+_diffrn_reflns_av_R_equivalents  0.1424
+_diffrn_reflns_av_unetI/netI     0.0723
+_diffrn_reflns_laue_measured_fraction_full 0.999
+_diffrn_reflns_laue_measured_fraction_max 1.000
+_diffrn_reflns_limit_h_max       22
+_diffrn_reflns_limit_h_min       -22
+_diffrn_reflns_limit_k_max       24
+_diffrn_reflns_limit_k_min       -24
+_diffrn_reflns_limit_l_max       24
+_diffrn_reflns_limit_l_min       -24
+_diffrn_reflns_number            202701
+_diffrn_reflns_point_group_measured_fraction_full 0.999
+_diffrn_reflns_point_group_measured_fraction_max 1.000
+_diffrn_reflns_theta_full        25.242
+_diffrn_reflns_theta_max         29.130
+_diffrn_reflns_theta_min         1.506
+_exptl_absorpt_coefficient_mu    22.409
+_exptl_crystal_colour            Black
+_exptl_crystal_density_diffrn    3.212
+_exptl_crystal_F_000             3625
+_refine_diff_density_max         2.625
+_refine_diff_density_min         -2.947
+_refine_diff_density_rms         0.583
+_refine_ls_extinction_method     none
+_refine_ls_goodness_of_fit_ref   1.031
+_refine_ls_hydrogen_treatment    constr
+_refine_ls_matrix_type           full
+_refine_ls_number_parameters     897
+_refine_ls_number_reflns         22436
+_refine_ls_number_restraints     27
+_refine_ls_restrained_S_all      1.030
+_refine_ls_R_factor_all          0.0891
+_refine_ls_R_factor_gt           0.0387
+_refine_ls_shift/su_max          0.096
+_refine_ls_shift/su_mean         0.001
+_refine_ls_structure_factor_coef Fsqd
+_refine_ls_weighting_details
+'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+4.0385P] where P=(Fo^2^+2Fc^2^)/3'
+_refine_ls_weighting_scheme      calc
+_refine_ls_wR_factor_gt          0.0826
+_refine_ls_wR_factor_ref         0.1095
+_reflns_Friedel_coverage         0.000
+_reflns_number_gt                14888
+_reflns_number_total             22436
+_reflns_threshold_expression     'I > 2\s(I)'
+_cod_data_source_file            c5sc02134k2.cif
+_cod_data_source_block           ca05_trunc_r3
+_cod_depositor_comments
+'Adding full bibliography for 1540567--1540568.cif.'
+_cod_database_code               1540567
+_shelx_space_group_comment
+;
+The symmetry employed for this shelxl refinement is uniquely defined
+by the following loop, which should always be used as a source of
+symmetry information in preference to the above space-group names.
+They are only intended as comments.
+;
+_shelxl_version_number           2013-4
+_shelx_res_file
+;
+TITL ca05_trunc in P-1
+CELL 0.71073  16.1735  17.7462  17.8295  65.000  64.000  81.000
+ZERR    1.00   0.0032   0.0035   0.0036   0.030   0.030   0.030
+LATT 1
+SFAC C  H  O  S  Au
+UNIT 148  170  2  36  25
+L.S. 20
+BOND $H
+ACTA
+WPDB 2
+FMAP 2
+PLAN 20
+WGHT    0.051700    4.038500
+FVAR       0.09933
+MOLE 1
+
+FLAT C3_2001 C4_2001 C5_2001 C6_2001 C7_2001 C8_2001
+FLAT C3_2002 C4_2002 C5_2002 C6_2002 C7_2002 C8_2002
+FLAT 0.01 C3_2004 C4_2004 C5_2004 C6_2004 C7_2004 C8_2004
+FLAT C3_2003 C4_2003 C5_2003 C6_2003 C7_2003 C8_2003
+FLAT C3_2006 C4_2006 C5_2006 C6_2006 C7_2006 C8_2006
+FLAT 0.01 C3_2005 C4_2005 C5_2005 C6_2005 C7_2005 C8_2005
+FLAT C3_2007 C4_2007 C5_2007 C6_2007 C7_2007 C8_2007
+FLAT C3_2008 C4_2008 C5_2008 C6_2008 C7_2008 C8_2008
+FLAT C3_2009 C4_2009 C5_2009 C6_2009 C7_2009 C8_2009
+
+AU1   5    0.500000    1.000000    0.500000    10.50000    0.01234    0.00967 =
+         0.02021   -0.00584   -0.00247   -0.00132
+AU2   5    0.396355    0.851887    0.617958    11.00000    0.01516    0.01120 =
+         0.02514   -0.00534   -0.00459   -0.00192
+AU3   5    0.420886    0.967878    0.684774    11.00000    0.02008    0.01277 =
+         0.02147   -0.00665   -0.00453   -0.00044
+AU4   5    0.447349    1.130230    0.556841    11.00000    0.01981    0.01100 =
+         0.02343   -0.00752   -0.00432    0.00022
+AU5   5    0.204672    0.861555    0.592108    11.00000    0.01815    0.01637 =
+         0.03260   -0.00846   -0.01056   -0.00112
+AU6   5    0.778061    0.927380    0.557546    11.00000    0.01913    0.01761 =
+         0.04043   -0.01239   -0.01518    0.00265
+AU7   5    0.567938    0.869009    0.610514    11.00000    0.01708    0.01288 =
+         0.02907   -0.00627   -0.00880    0.00120
+AU8   5    0.259202    1.082522    0.728702    11.00000    0.02221    0.01853 =
+         0.03178   -0.01465   -0.00051   -0.00338
+AU9   5    0.611560    1.044282    0.560689    11.00000    0.01737    0.01695 =
+         0.02895   -0.01097   -0.00794    0.00042
+AU10  5    0.310848    1.006642    0.581143    11.00000    0.01506    0.01754 =
+         0.02551   -0.00949   -0.00397    0.00201
+AU11  5    0.473871    1.099086    0.728856    11.00000    0.02993    0.01807 =
+         0.02641   -0.01029   -0.00944    0.00016
+AU12  5    0.425883    0.772844    0.802394    11.00000    0.02546    0.01508 =
+         0.02907   -0.00556   -0.01001    0.00070
+AU13  5    0.510210    0.698719    0.627751    11.00000    0.02315    0.01130 =
+         0.03110   -0.00649   -0.01302    0.00043
+S14   4    0.276225    0.755973    0.670154    11.00000    0.01876    0.01461 =
+         0.03054   -0.00769   -0.00829   -0.00287
+S15   4    0.630390    1.085767    0.663162    11.00000    0.03237    0.02595 =
+         0.03429   -0.01238   -0.01822    0.00210
+S16   4    0.442688    0.649863    0.784142    11.00000    0.02578    0.01315 =
+         0.03387   -0.00300   -0.01422   -0.00080
+S20   4    0.121487    0.959024    0.521413    11.00000    0.02021    0.01767 =
+         0.04519   -0.01155   -0.01569    0.00201
+S21   4    0.410520    0.887810    0.835181    11.00000    0.04204    0.01769 =
+         0.02492   -0.00491   -0.00913   -0.00174
+S24   4    0.320146    1.109068    0.810828    11.00000    0.03377    0.01502 =
+         0.02836   -0.01124   -0.00374   -0.00331
+S25   4    0.183001    1.073993    0.650035    11.00000    0.01779    0.04766 =
+         0.05824   -0.03797   -0.00846    0.00800
+S26   4    0.695586    0.801892    0.639070    11.00000    0.02021    0.02048 =
+         0.03912   -0.01008   -0.01459    0.00153
+S28   4    0.413373    1.271354    0.525290    11.00000    0.01913    0.01486 =
+         0.03610   -0.01230   -0.01075    0.00164
+RESI 2001 PET
+C1    1    0.300085    1.220505    0.784447    11.00000    0.02417    0.02188 =
+         0.04554   -0.01952    0.00423   -0.00264
+AFIX  23
+H1A   2    0.314411    1.249724    0.720086    11.00000   -1.20000
+H1B   2    0.235555    1.227793    0.818181    11.00000   -1.20000
+AFIX   0
+C2    1    0.359157    1.258457    0.808668    11.00000    0.03815    0.02319 =
+         0.04786   -0.02309   -0.00405   -0.01158
+AFIX  23
+H2A   2    0.341410    1.232228    0.873821    11.00000   -1.20000
+H2B   2    0.423338    1.247332    0.778676    11.00000   -1.20000
+AFIX   0
+C3    1    0.348322    1.350577    0.780452    11.00000    0.02943    0.02621 =
+         0.03952   -0.01772   -0.01037   -0.00093
+C4    1    0.423542    1.404830    0.727687    11.00000    0.03111    0.03852 =
+         0.02227   -0.01706   -0.00256   -0.00985
+AFIX  43
+H4    2    0.482017    1.384574    0.705723    11.00000   -1.20000
+AFIX   0
+C5    1    0.413187    1.490062    0.706659    11.00000    0.04394    0.01788 =
+         0.03745   -0.00506   -0.00770   -0.01142
+AFIX  43
+H5    2    0.464243    1.526577    0.671038    11.00000   -1.20000
+AFIX   0
+C6    1    0.326479    1.518967    0.739424    11.00000    0.05839    0.01857 =
+         0.08439   -0.02772   -0.03985    0.00968
+AFIX  43
+H6    2    0.319062    1.575829    0.724037    11.00000   -1.20000
+AFIX   0
+C7    1    0.250324    1.465981    0.794414    11.00000    0.05004    0.05202 =
+         0.17420   -0.07624   -0.05566    0.02082
+AFIX  43
+H7    2    0.192329    1.486578    0.817618    11.00000   -1.20000
+AFIX   0
+C8    1    0.260857    1.381056    0.815071    11.00000    0.02938    0.04691 =
+         0.14521   -0.06154   -0.01385    0.00110
+AFIX  43
+H8    2    0.209697    1.344685    0.851879    11.00000   -1.20000
+AFIX   0
+
+RESI 2002 PET
+C1    1    0.648882    0.986777    0.748784    11.00000    0.04532    0.04584 =
+         0.06188   -0.01509   -0.02590   -0.00431
+AFIX  23
+H1A   2    0.610899    0.942233    0.760847    11.00000   -1.20000
+H1B   2    0.712797    0.972027    0.725309    11.00000   -1.20000
+AFIX   0
+C2    1    0.622457    0.998326    0.841220    11.00000    0.07522
+AFIX  23
+H2A   2    0.556130    1.001761    0.869899    11.00000   -1.20000
+H2B   2    0.639788    0.948986    0.882188    11.00000   -1.20000
+AFIX   0
+C3    1    0.663817    1.069289    0.831110    11.00000    0.14378    0.10251 =
+         0.08349   -0.05342   -0.07883    0.05527
+C4    1    0.759866    1.078144    0.792815    11.00000    0.12089    0.20486 =
+         0.25598   -0.19795   -0.10694    0.06019
+AFIX  43
+H4    2    0.794718    1.036558    0.775698    11.00000   -1.20000
+AFIX   0
+C5    1    0.808034    1.149427    0.778418    11.00000    0.10367    0.28018 =
+         0.39079   -0.31196   -0.06789    0.03629
+AFIX  43
+H5    2    0.872027    1.152209    0.753041    11.00000   -1.20000
+AFIX   0
+C6    1    0.759470    1.211829    0.802064    11.00000    0.15834    0.15707 =
+         0.16649   -0.12731   -0.03836    0.00483
+AFIX  43
+H6    2    0.788163    1.259206    0.791164    11.00000   -1.20000
+AFIX   0
+C7    1    0.661505    1.199898    0.844741    11.00000    0.13477    0.10881 =
+         0.10983   -0.08168   -0.04888    0.05062
+AFIX  43
+H7    2    0.625836    1.238376    0.867208    11.00000   -1.20000
+AFIX   0
+C8    1    0.617570    1.133494    0.854001    11.00000    0.11890    0.06357 =
+         0.05997    0.00129   -0.05038   -0.03986
+AFIX  43
+H8    2    0.553672    1.132332    0.876820    11.00000   -1.20000
+AFIX   0
+
+RESI 2003 PET
+C1    1    0.480446    1.318789    0.556058    11.00000    0.02616    0.02281 =
+         0.02993   -0.01276   -0.00476   -0.00744
+AFIX  23
+H1A   2    0.465686    1.377055    0.540179    11.00000   -1.20000
+H1B   2    0.459456    1.292855    0.621660    11.00000   -1.20000
+AFIX   0
+C2    1    0.583843    1.313932    0.513993    11.00000    0.02508    0.01910 =
+         0.02704   -0.00825   -0.00965   -0.00296
+AFIX  23
+H2A   2    0.606735    1.337012    0.448219    11.00000   -1.20000
+H2B   2    0.601112    1.256311    0.534194    11.00000   -1.20000
+AFIX   0
+C3    1    0.625834    1.362722    0.542357    11.00000    0.01293    0.04393 =
+         0.04357   -0.02682    0.00017   -0.00690
+C4    1    0.634428    1.448230    0.497119    11.00000    0.03389    0.03538 =
+         0.06679   -0.03662   -0.01048   -0.00362
+AFIX  43
+H4    2    0.613922    1.474008    0.451152    11.00000   -1.20000
+AFIX   0
+C5    1    0.672662    1.496351    0.518410    11.00000    0.03508    0.05792 =
+         0.09776   -0.05616   -0.02591    0.00562
+AFIX  43
+H5    2    0.678604    1.553822    0.486644    11.00000   -1.20000
+AFIX   0
+C6    1    0.701802    1.458515    0.586915    11.00000    0.04225    0.09194 =
+         0.09617   -0.08141   -0.01776    0.01395
+AFIX  43
+H6    2    0.726977    1.490607    0.602178    11.00000   -1.20000
+AFIX   0
+C7    1    0.694133    1.373653    0.633175    11.00000    0.05133    0.08450 =
+         0.06846   -0.05121   -0.03568    0.01683
+AFIX  43
+H7    2    0.714239    1.348084    0.679446    11.00000   -1.20000
+AFIX   0
+C8    1    0.655532    1.325773    0.609839    11.00000    0.03075    0.06100 =
+         0.05238   -0.03922   -0.02134    0.01112
+AFIX  43
+H8    2    0.650253    1.268217    0.640887    11.00000   -1.20000
+AFIX   0
+
+RESI 2004 PET
+C1    1    0.297363    0.881791    0.927094    11.00000    0.06783    0.02252 =
+         0.02556   -0.00787   -0.00930    0.00194
+AFIX  23
+H1A   2    0.299008    0.841373    0.983756    11.00000   -1.20000
+H1B   2    0.286004    0.935393    0.931521    11.00000   -1.20000
+AFIX   0
+C2    1    0.222470    0.859989    0.918747    11.00000    0.05965    0.03806 =
+         0.08290   -0.03016   -0.03256    0.00201
+AFIX  23
+H2A   2    0.232164    0.806365    0.914419    11.00000   -1.20000
+H2B   2    0.217685    0.901010    0.863833    11.00000   -1.20000
+AFIX   0
+C3    1    0.130685    0.855830    1.004639    11.00000    0.04941    0.04216 =
+         0.06598   -0.00833   -0.00660   -0.00506
+C4    1    0.120725    0.793897    1.089687    11.00000    0.13937    0.05043 =
+         0.09476   -0.03123    0.00424    0.02904
+AFIX  43
+H4    2    0.168464    0.758033    1.094159    11.00000   -1.20000
+AFIX   0
+C5    1    0.038038    0.785006    1.169894    11.00000    0.12478    0.06788 =
+         0.29228   -0.01443    0.13689   -0.01259
+AFIX  43
+H5    2    0.032380    0.743809    1.225950    11.00000   -1.20000
+AFIX   0
+C6    1   -0.029139    0.834971    1.163811    11.00000    0.06522    0.05724 =
+         0.11571   -0.03930    0.00893   -0.00088
+AFIX  43
+H6    2   -0.083995    0.830756    1.214194    11.00000   -1.20000
+AFIX   0
+C7    1   -0.015272    0.888609    1.086433    11.00000    0.10694    0.12831 =
+         0.09716   -0.07116    0.02749    0.03033
+AFIX  43
+H7    2   -0.062789    0.924773    1.081984    11.00000   -1.20000
+AFIX   0
+C8    1    0.063564    0.901350    1.004658    11.00000    0.15111    0.10410 =
+         0.10544   -0.05519    0.01552    0.06871
+AFIX  43
+H8    2    0.065584    0.943795    0.950554    11.00000   -1.20000
+AFIX   0
+
+RESI 2005 PET
+C1    1    0.207333    0.732635    0.790931    11.00000    0.01214    0.02961 =
+         0.03163   -0.01200   -0.00661   -0.00122
+AFIX  23
+H1A   2    0.240991    0.697206    0.825965    11.00000   -1.20000
+H1B   2    0.194813    0.783766    0.800761    11.00000   -1.20000
+AFIX   0
+C2    1    0.116917    0.688734    0.822179    11.00000    0.02623    0.03982 =
+         0.04882    0.00759   -0.01450   -0.01008
+AFIX  23
+H2A   2    0.079602    0.726772    0.793036    11.00000   -1.20000
+H2B   2    0.129347    0.641676    0.805019    11.00000   -1.20000
+AFIX   0
+C3    1    0.065494    0.659037    0.924724    11.00000    0.01992    0.05456 =
+         0.04525    0.00375   -0.00542   -0.01376
+C4    1    0.018168    0.715267    0.964434    11.00000    0.11229    0.12524 =
+         0.10794    0.02811    0.08907    0.08062
+AFIX  43
+H4    2    0.014353    0.770036    0.926813    11.00000   -1.20000
+AFIX   0
+C5    1   -0.023373    0.691828    1.058443    11.00000    0.08178    0.07673 =
+         0.08907   -0.05321   -0.00141    0.00629
+AFIX  43
+H5    2   -0.054501    0.729384    1.084486    11.00000   -1.20000
+AFIX   0
+C6    1   -0.015387    0.607117    1.112236    11.00000    0.06002    0.07271 =
+         0.03827   -0.00634   -0.00235   -0.00793
+AFIX  43
+H6    2   -0.042315    0.588126    1.175339    11.00000   -1.20000
+AFIX   0
+C7    1    0.031275    0.553509    1.072325    11.00000    0.07768    0.04023 =
+         0.03785   -0.00415   -0.02700   -0.00194
+AFIX  43
+H7    2    0.036830    0.498230    1.107427    11.00000   -1.20000
+AFIX   0
+C8    1    0.068271    0.581835    0.982950    11.00000    0.10778    0.02755 =
+         0.04233   -0.01457   -0.03562   -0.00026
+AFIX  43
+H8    2    0.099779    0.543865    0.957663    11.00000   -1.20000
+AFIX   0
+
+RESI 2006 PET
+C1    1    0.536807    0.601931    0.816565    11.00000    0.04287    0.01736 =
+         0.04446   -0.00635   -0.02743    0.00411
+AFIX  23
+H1A   2    0.586151    0.643131    0.787730    11.00000   -1.20000
+H1B   2    0.515240    0.582558    0.881942    11.00000   -1.20000
+AFIX   0
+C2    1    0.573348    0.529518    0.788807    11.00000    0.03083    0.02567 =
+         0.03255   -0.01590   -0.01082    0.00834
+AFIX  23
+H2A   2    0.597465    0.549348    0.723146    11.00000   -1.20000
+H2B   2    0.523386    0.489508    0.815406    11.00000   -1.20000
+AFIX   0
+C3    1    0.649249    0.486855    0.819731    11.00000    0.03373    0.02397 =
+         0.05079   -0.01176   -0.02743    0.00975
+C4    1    0.629952    0.424743    0.903478    11.00000    0.05619    0.04127 =
+         0.05749    0.01284   -0.04010   -0.01274
+AFIX  43
+H4    2    0.568700    0.409023    0.943155    11.00000   -1.20000
+AFIX   0
+C5    1    0.697533    0.384104    0.931976    11.00000    0.11321    0.05556 =
+         0.14314   -0.00678   -0.10362    0.00088
+AFIX  43
+H5    2    0.682940    0.341509    0.989388    11.00000   -1.20000
+AFIX   0
+C6    1    0.784896    0.408514    0.873606    11.00000    0.08806    0.05049 =
+         0.18910   -0.05017   -0.11182    0.03585
+AFIX  43
+H6    2    0.831423    0.382490    0.891889    11.00000   -1.20000
+AFIX   0
+C7    1    0.809141    0.470798    0.787179    11.00000    0.03072    0.09420 =
+         0.12059   -0.07333   -0.02497    0.00594
+AFIX  43
+H7    2    0.870532    0.485964    0.747627    11.00000   -1.20000
+AFIX   0
+C8    1    0.738474    0.510034    0.761400    11.00000    0.03382    0.05307 =
+         0.06136   -0.03648   -0.02010    0.00896
+AFIX  43
+H8    2    0.752559    0.552339    0.703893    11.00000   -1.20000
+AFIX   0
+
+RESI 2007 PET
+C1    1    0.088911    0.975975    0.746423    11.00000    0.02862    0.17345 =
+         0.11110   -0.12038   -0.03312    0.04780
+AFIX  23
+H1A   2    0.104887    0.925792    0.734737    11.00000   -1.20000
+H1B   2    0.078952    0.964096    0.808155    11.00000   -1.20000
+AFIX   0
+C2    1    0.018982    1.013857    0.726968    11.00000    0.25665    0.06204 =
+         0.12147   -0.05046   -0.13580    0.07981
+AFIX  23
+H2A   2    0.027498    1.024501    0.665962    11.00000   -1.20000
+H2B   2    0.002533    1.064167    0.738370    11.00000   -1.20000
+AFIX   0
+C3    1   -0.054711    0.929740    0.810232    11.00000    0.18561    0.18059 =
+         0.06220   -0.05667    0.06530   -0.17028
+C4    1   -0.111914    0.924673    0.896127    11.00000    0.16659    0.21513 =
+         0.05871   -0.09134    0.07407   -0.15720
+AFIX  43
+H4    2   -0.099530    0.959828    0.916860    11.00000   -1.20000
+AFIX   0
+C5    1   -0.182929    0.872932    0.950276    11.00000    0.07497    0.09238 =
+         0.01893   -0.02206    0.01058   -0.03393
+AFIX  43
+H5    2   -0.219317    0.870986    1.008473    11.00000   -1.20000
+AFIX   0
+C6    1   -0.202940    0.822727    0.921374    11.00000    0.02961    0.07588 =
+         0.07308   -0.04477   -0.00742   -0.00448
+AFIX  43
+H6    2   -0.254953    0.787404    0.958553    11.00000   -1.20000
+AFIX   0
+C7    1   -0.148034    0.823254    0.838749    11.00000    0.03512    0.07653 =
+         0.08517   -0.05636   -0.01251   -0.00062
+AFIX  43
+H7    2   -0.160918    0.786755    0.819845    11.00000   -1.20000
+AFIX   0
+C8    1   -0.073838    0.876727    0.782635    11.00000    0.07489    0.05786 =
+         0.04665   -0.02747   -0.00467   -0.02214
+AFIX  43
+H8    2   -0.036194    0.877001    0.725370    11.00000   -1.20000
+AFIX   0
+
+RESI 2008 PET
+C1    1    0.119661    0.926676    0.437001    11.00000    0.02547
+AFIX  23
+H1A   2    0.110827    0.974959    0.388761    11.00000   -1.20000
+H1B   2    0.178620    0.904096    0.410212    11.00000   -1.20000
+AFIX   0
+C2    1    0.044217    0.862155    0.478266    11.00000    0.02484    0.02406 =
+         0.06048   -0.02065   -0.02543    0.00485
+AFIX  23
+H2A   2   -0.014049    0.884912    0.506446    11.00000   -1.20000
+H2B   2    0.041944    0.852662    0.429459    11.00000   -1.20000
+AFIX   0
+C3    1    0.052885    0.779458    0.547983    11.00000    0.02006    0.03078 =
+         0.05076   -0.01895   -0.01596    0.00125
+C4    1    0.126390    0.729675    0.523210    11.00000    0.03430    0.02516 =
+         0.04413   -0.01151   -0.01415   -0.00002
+AFIX  43
+H4    2    0.172436    0.748710    0.464303    11.00000   -1.20000
+AFIX   0
+C5    1    0.130878    0.651229    0.586845    11.00000    0.02581    0.02395 =
+         0.06667   -0.01529   -0.01730    0.00241
+AFIX  43
+H5    2    0.180384    0.618188    0.570191    11.00000   -1.20000
+AFIX   0
+C6    1    0.063469    0.622122    0.673495    11.00000    0.03435    0.02928 =
+         0.05562   -0.00399   -0.02132   -0.00515
+AFIX  43
+H6    2    0.065704    0.569154    0.715581    11.00000   -1.20000
+AFIX   0
+C7    1   -0.007745    0.673083    0.696925    11.00000    0.03668    0.05802 =
+         0.04245   -0.01549   -0.00903   -0.01065
+AFIX  43
+H7    2   -0.053303    0.654319    0.756087    11.00000   -1.20000
+AFIX   0
+C8    1   -0.013545    0.750738    0.635621    11.00000    0.02328    0.04428 =
+         0.03840   -0.02389   -0.00741   -0.00230
+AFIX  43
+H8    2   -0.062447    0.783909    0.653414    11.00000   -1.20000
+AFIX   0
+
+RESI 2009 PET
+C1    1    0.741225    0.747563    0.561351    11.00000    0.02116    0.01894 =
+         0.03330   -0.00681   -0.00824   -0.00392
+AFIX  23
+H1A   2    0.707723    0.694863    0.590085    11.00000   -1.20000
+H1B   2    0.732571    0.780939    0.506160    11.00000   -1.20000
+AFIX   0
+C2    1    0.841588    0.732456    0.537957    11.00000    0.01972    0.03267 =
+         0.04808   -0.02013   -0.01335    0.00053
+AFIX  23
+H2A   2    0.850051    0.702682    0.593782    11.00000   -1.20000
+H2B   2    0.874940    0.785590    0.506254    11.00000   -1.20000
+AFIX   0
+C3    1    0.881834    0.683225    0.479268    11.00000    0.01622    0.02619 =
+         0.06294   -0.02885   -0.00763   -0.00030
+C4    1    0.963055    0.646489    0.472814    11.00000    0.04812    0.10185 =
+         0.14000   -0.09731   -0.04922    0.03822
+AFIX  43
+H4    2    0.992698    0.652379    0.504564    11.00000   -1.20000
+AFIX   0
+C5    1    1.003076    0.600754    0.420799    11.00000    0.06054    0.18286 =
+         0.21817   -0.15591   -0.06877    0.06612
+AFIX  43
+H5    2    1.060099    0.577879    0.415842    11.00000   -1.20000
+AFIX   0
+C6    1    0.958653    0.588821    0.376004    11.00000    0.04601    0.13234 =
+         0.18330   -0.13515   -0.03113    0.03506
+AFIX  43
+H6    2    0.983133    0.553765    0.345270    11.00000   -1.20000
+AFIX   0
+C7    1    0.880226    0.627393    0.376308    11.00000    0.03928    0.06855 =
+         0.07728   -0.04634   -0.00788   -0.00332
+AFIX  43
+H7    2    0.852684    0.622544    0.342350    11.00000   -1.20000
+AFIX   0
+C8    1    0.840501    0.674946    0.428347    11.00000    0.03573    0.04429 =
+         0.06772   -0.03415   -0.01782    0.00626
+AFIX  43
+H8    2    0.785926    0.701453    0.429214    11.00000   -1.20000
+AFIX   0
+
+RESI 2010 Tol
+C9    1    0.550830    0.750447    0.970782    11.00000    0.03373    0.09421 =
+         0.03484   -0.00115   -0.01177    0.00994
+AFIX  43
+H9    2    0.505962    0.790169    0.974328    11.00000   -1.20000
+AFIX   0
+C10   1    0.608251    0.745408    0.889406    11.00000    0.05646    0.06493 =
+         0.05465   -0.00439   -0.03762   -0.00551
+AFIX  43
+H10   2    0.601092    0.781573    0.836929    11.00000   -1.20000
+AFIX   0
+C11   1    0.676767    0.687677    0.883442    11.00000    0.04308    0.06231 =
+         0.02372   -0.00911   -0.01362   -0.01401
+AFIX  43
+H11   2    0.716748    0.686675    0.827280    11.00000   -1.20000
+AFIX   0
+C12   1    0.684902    0.631946    0.961511    11.00000    0.04753    0.03699 =
+         0.04899   -0.01926   -0.01786    0.00318
+AFIX  43
+H12   2    0.729675    0.592113    0.958404    11.00000   -1.20000
+AFIX   0
+C13   1    0.764166    0.570533    0.957088    11.00000    0.14451    0.07218 =
+         0.08060   -0.05069   -0.04360    0.05040
+AFIX  33
+H13A  2    0.798576    0.575448    0.895498    11.00000   -1.50000
+H13B  2    0.739202    0.514738    0.995401    11.00000   -1.50000
+H13C  2    0.803999    0.583231    0.977614    11.00000   -1.50000
+AFIX   0
+C14   1    0.627656    0.634834    1.043389    11.00000    0.04359    0.04627 =
+         0.02319    0.00134   -0.00588    0.00627
+AFIX  43
+H14   2    0.632949    0.596797    1.096199    11.00000   -1.20000
+AFIX   0
+C15   1    0.562386    0.693858    1.047650    11.00000    0.05258    0.07618 =
+         0.03783   -0.00710   -0.01071    0.01145
+AFIX  43
+H15   2    0.524630    0.696144    1.103707    11.00000   -1.20000
+
+AFIX   0
+HKLF 4
+
+REM  ca05_trunc in P-1
+REM R1 =  0.0387 for   14888 Fo > 4sig(Fo)  and  0.0891 for all   22436 data
+REM    897 parameters refined using     27 restraints
+
+END
+
+WGHT      0.0483      0.0000
+
+REM Highest difference peak  2.625,  deepest hole -2.947,  1-sigma level  0.583
+Q1    1   0.5570  1.1478  0.9079  11.00000  0.05    2.62
+Q2    1  -0.0717  0.9465  0.8020  11.00000  0.05    2.35
+Q3    1   0.4768  1.1258  0.9414  11.00000  0.05    2.29
+Q4    1   0.5205  1.0150  0.9011  11.00000  0.05    2.25
+Q5    1   0.2192  0.9286  0.4472  11.00000  0.05    2.12
+Q6    1   0.6393  1.0328  0.7284  11.00000  0.05    2.12
+Q7    1   0.4434  1.0521  0.9572  11.00000  0.05    2.10
+Q8    1   0.6405  0.9484  0.7500  11.00000  0.05    2.08
+Q9    1   0.6992  1.0026  0.7353  11.00000  0.05    2.06
+Q10   1   0.5639  0.9137  0.9771  11.00000  0.05    2.04
+Q11   1   0.6395  1.0823  0.5582  11.00000  0.05    2.04
+Q12   1   0.6820  0.9831  0.8123  11.00000  0.05    2.01
+Q13   1   0.6994  0.8774  0.8839  11.00000  0.05    2.01
+Q14   1   0.1616  0.9292  0.3949  11.00000  0.05    1.99
+Q15   1   0.5132  0.9007  0.9593  11.00000  0.05    1.92
+Q16   1   0.7975  0.9157  0.5158  11.00000  0.05    1.91
+Q17   1   0.5783  0.8581  0.9558  11.00000  0.05    1.90
+Q18   1   0.6804  1.0623  0.8475  11.00000  0.05    1.90
+Q19   1   0.7036  1.2139  0.5919  11.00000  0.05    1.88
+Q20   1  -0.0764  0.9319  0.5352  11.00000  0.05    1.88
+;
+_shelx_res_checksum              81280
+loop_
+_space_group_symop_operation_xyz
+'x, y, z'
+'-x, -y, -z'
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+_atom_site_site_symmetry_order
+_atom_site_calc_flag
+_atom_site_refinement_flags_posn
+_atom_site_refinement_flags_adp
+_atom_site_refinement_flags_occupancy
+Au1 Au 0.5000 1.0000 0.5000 0.01559(12) Uani 1 2 d S . P
+Au2 Au 0.39635(3) 0.85189(2) 0.61796(3) 0.01907(9) Uani 1 1 d . . .
+Au3 Au 0.42089(3) 0.96788(2) 0.68477(3) 0.01966(9) Uani 1 1 d . . .
+Au4 Au 0.44735(3) 1.13023(2) 0.55684(3) 0.01964(9) Uani 1 1 d . . .
+Au5 Au 0.20467(3) 0.86156(3) 0.59211(3) 0.02264(10) Uani 1 1 d . . .
+Au6 Au 0.77806(3) 0.92738(3) 0.55755(3) 0.02457(10) Uani 1 1 d . . .
+Au7 Au 0.56794(3) 0.86901(2) 0.61051(3) 0.02087(10) Uani 1 1 d . . .
+Au8 Au 0.25920(3) 1.08252(3) 0.72870(3) 0.02614(11) Uani 1 1 d . . .
+Au9 Au 0.61156(3) 1.04428(3) 0.56069(3) 0.02105(10) Uani 1 1 d . . .
+Au10 Au 0.31085(3) 1.00664(3) 0.58114(3) 0.02098(9) Uani 1 1 d . . .
+Au11 Au 0.47387(3) 1.09909(3) 0.72886(3) 0.02508(10) Uani 1 1 d . . .
+Au12 Au 0.42588(3) 0.77284(3) 0.80239(3) 0.02495(10) Uani 1 1 d . . .
+Au13 Au 0.51021(3) 0.69872(2) 0.62775(3) 0.02188(10) Uani 1 1 d . . .
+S14 S 0.27622(18) 0.75597(16) 0.6702(2) 0.0221(6) Uani 1 1 d . . .
+S15 S 0.6304(2) 1.08577(19) 0.6632(2) 0.0291(7) Uani 1 1 d . . .
+S16 S 0.4427(2) 0.64986(17) 0.7841(2) 0.0258(6) Uani 1 1 d . . .
+S20 S 0.12149(19) 0.95902(17) 0.5214(2) 0.0274(7) Uani 1 1 d . . .
+S21 S 0.4105(2) 0.88781(18) 0.8352(2) 0.0311(7) Uani 1 1 d . . .
+S24 S 0.3201(2) 1.10907(17) 0.8108(2) 0.0278(7) Uani 1 1 d . . .
+S25 S 0.1830(2) 1.0740(2) 0.6500(3) 0.0386(8) Uani 1 1 d . . .
+S26 S 0.69559(19) 0.80189(18) 0.6391(2) 0.0265(6) Uani 1 1 d . . .
+S28 S 0.41337(18) 1.27135(16) 0.5253(2) 0.0230(6) Uani 1 1 d . . .
+C1_2001 C 0.3001(8) 1.2205(7) 0.7844(10) 0.035(3) Uani 1 1 d . . .
+H1A_2001 H 0.3144 1.2497 0.7201 0.042 Uiso 1 1 calc R U .
+H1B_2001 H 0.2356 1.2278 0.8182 0.042 Uiso 1 1 calc R U .
+C2_2001 C 0.3592(9) 1.2585(7) 0.8087(10) 0.037(3) Uani 1 1 d . . .
+H2A_2001 H 0.3414 1.2322 0.8738 0.044 Uiso 1 1 calc R U .
+H2B_2001 H 0.4233 1.2473 0.7787 0.044 Uiso 1 1 calc R U .
+C3_2001 C 0.3483(8) 1.3506(7) 0.7805(8) 0.031(3) Uani 1 1 d . . .
+C4_2001 C 0.4235(8) 1.4048(8) 0.7277(7) 0.031(3) Uani 1 1 d . . .
+H4_2001 H 0.4820 1.3846 0.7057 0.037 Uiso 1 1 calc R U .
+C5_2001 C 0.4132(9) 1.4901(7) 0.7067(9) 0.037(3) Uani 1 1 d . . .
+H5_2001 H 0.4642 1.5266 0.6710 0.045 Uiso 1 1 calc R U .
+C6_2001 C 0.3265(10) 1.5190(8) 0.7394(11) 0.048(4) Uani 1 1 d . . .
+H6_2001 H 0.3191 1.5758 0.7240 0.058 Uiso 1 1 calc R U .
+C7_2001 C 0.2503(12) 1.4660(10) 0.7944(16) 0.079(7) Uani 1 1 d . . .
+H7_2001 H 0.1923 1.4866 0.8176 0.095 Uiso 1 1 calc R U .
+C8_2001 C 0.2609(10) 1.3811(10) 0.8151(14) 0.074(7) Uani 1 1 d . . .
+H8_2001 H 0.2097 1.3447 0.8519 0.089 Uiso 1 1 calc R U .
+C1_2002 C 0.6489(10) 0.9868(9) 0.7488(11) 0.051(4) Uani 1 1 d . . .
+H1A_2002 H 0.6109 0.9422 0.7608 0.061 Uiso 1 1 calc R U .
+H1B_2002 H 0.7128 0.9720 0.7253 0.061 Uiso 1 1 calc R U .
+C2_2002 C 0.6225(14) 0.9983(13) 0.8412(14) 0.075(6) Uiso 1 1 d . . .
+H2A_2002 H 0.5561 1.0018 0.8699 0.090 Uiso 1 1 calc R U .
+H2B_2002 H 0.6398 0.9490 0.8822 0.090 Uiso 1 1 calc R U .
+C3_2002 C 0.664(2) 1.0693(16) 0.8311(15) 0.098(8) Uani 1 1 d . . .
+C4_2002 C 0.760(2) 1.0781(17) 0.7928(18) 0.150(14) Uani 1 1 d . . .
+H4_2002 H 0.7947 1.0366 0.7757 0.180 Uiso 1 1 calc R U .
+C5_2002 C 0.808(2) 1.1494(18) 0.778(2) 0.21(2) Uani 1 1 d . . .
+H5_2002 H 0.8720 1.1522 0.7530 0.250 Uiso 1 1 calc R U .
+C6_2002 C 0.759(2) 1.2118(19) 0.802(2) 0.148(13) Uani 1 1 d . . .
+H6_2002 H 0.7882 1.2592 0.7912 0.178 Uiso 1 1 calc R U .
+C7_2002 C 0.662(2) 1.1999(16) 0.8447(17) 0.110(9) Uani 1 1 d . . .
+H7_2002 H 0.6258 1.2384 0.8672 0.132 Uiso 1 1 calc R U .
+C8_2002 C 0.6176(17) 1.1335(12) 0.8540(13) 0.080(7) Uani 1 1 d . . .
+H8_2002 H 0.5537 1.1323 0.8768 0.096 Uiso 1 1 calc R U .
+C1_2003 C 0.4804(7) 1.3188(7) 0.5561(8) 0.027(3) Uani 1 1 d . . .
+H1A_2003 H 0.4657 1.3771 0.5402 0.033 Uiso 1 1 calc R U .
+H1B_2003 H 0.4595 1.2929 0.6217 0.033 Uiso 1 1 calc R U .
+C2_2003 C 0.5838(7) 1.3139(7) 0.5140(8) 0.024(2) Uani 1 1 d . . .
+H2A_2003 H 0.6067 1.3370 0.4482 0.029 Uiso 1 1 calc R U .
+H2B_2003 H 0.6011 1.2563 0.5342 0.029 Uiso 1 1 calc R U .
+C3_2003 C 0.6258(7) 1.3627(8) 0.5424(9) 0.034(3) Uani 1 1 d . . .
+C4_2003 C 0.6344(8) 1.4482(8) 0.4971(10) 0.043(4) Uani 1 1 d . . .
+H4_2003 H 0.6139 1.4740 0.4512 0.051 Uiso 1 1 calc R U .
+C5_2003 C 0.6727(9) 1.4964(10) 0.5184(13) 0.055(5) Uani 1 1 d . . .
+H5_2003 H 0.6786 1.5538 0.4866 0.066 Uiso 1 1 calc R U .
+C6_2003 C 0.7018(11) 1.4585(13) 0.5869(14) 0.066(6) Uani 1 1 d . . .
+H6_2003 H 0.7270 1.4906 0.6022 0.079 Uiso 1 1 calc R U .
+C7_2003 C 0.6941(11) 1.3737(12) 0.6332(12) 0.058(5) Uani 1 1 d . . .
+H7_2003 H 0.7142 1.3481 0.6794 0.069 Uiso 1 1 calc R U .
+C8_2003 C 0.6555(9) 1.3258(10) 0.6098(10) 0.041(4) Uani 1 1 d . . .
+H8_2003 H 0.6503 1.2682 0.6409 0.050 Uiso 1 1 calc R U .
+C1_2004 C 0.2974(10) 0.8818(8) 0.9271(9) 0.043(4) Uani 1 1 d . . .
+H1A_2004 H 0.2990 0.8414 0.9838 0.052 Uiso 1 1 calc R U .
+H1B_2004 H 0.2860 0.9354 0.9315 0.052 Uiso 1 1 calc R U .
+C2_2004 C 0.2225(11) 0.8600(10) 0.9187(13) 0.057(4) Uani 1 1 d . . .
+H2A_2004 H 0.2322 0.8064 0.9144 0.068 Uiso 1 1 calc R U .
+H2B_2004 H 0.2177 0.9010 0.8638 0.068 Uiso 1 1 calc R U .
+C3_2004 C 0.1307(11) 0.8558(10) 1.0046(12) 0.064(5) Uani 1 1 d . . .
+C4_2004 C 0.1207(15) 0.7939(11) 1.0897(15) 0.118(10) Uani 1 1 d . . .
+H4_2004 H 0.1685 0.7580 1.0942 0.142 Uiso 1 1 calc R U .
+C5_2004 C 0.0380(17) 0.7850(15) 1.170(2) 0.27(3) Uani 1 1 d . . .
+H5_2004 H 0.0324 0.7438 1.2259 0.323 Uiso 1 1 calc R U .
+C6_2004 C -0.0291(14) 0.8350(13) 1.1638(18) 0.096(8) Uani 1 1 d . . .
+H6_2004 H -0.0840 0.8308 1.2142 0.115 Uiso 1 1 calc R U .
+C7_2004 C -0.0153(15) 0.8886(17) 1.0864(19) 0.132(12) Uani 1 1 d . . .
+H7_2004 H -0.0628 0.9248 1.0820 0.158 Uiso 1 1 calc R U .
+C8_2004 C 0.0636(15) 0.9013(15) 1.0047(18) 0.151(14) Uani 1 1 d . . .
+H8_2004 H 0.0656 0.9438 0.9506 0.181 Uiso 1 1 calc R U .
+C1_2005 C 0.2073(7) 0.7326(7) 0.7909(8) 0.025(3) Uani 1 1 d . . .
+H1A_2005 H 0.2410 0.6972 0.8260 0.030 Uiso 1 1 calc R U .
+H1B_2005 H 0.1948 0.7838 0.8008 0.030 Uiso 1 1 calc R U .
+C2_2005 C 0.1169(9) 0.6887(9) 0.8222(10) 0.047(4) Uani 1 1 d . . .
+H2A_2005 H 0.0796 0.7268 0.7930 0.056 Uiso 1 1 calc R U .
+H2B_2005 H 0.1293 0.6417 0.8050 0.056 Uiso 1 1 calc R U .
+C3_2005 C 0.0655(8) 0.6590(10) 0.9247(10) 0.050(4) Uani 1 1 d . . .
+C4_2005 C 0.0182(9) 0.7153(14) 0.9644(15) 0.21(2) Uani 1 1 d . . .
+H4_2005 H 0.0144 0.7700 0.9268 0.248 Uiso 1 1 calc R U .
+C5_2005 C -0.0234(11) 0.6918(13) 1.0584(15) 0.089(7) Uani 1 1 d . . .
+H5_2005 H -0.0545 0.7294 1.0845 0.107 Uiso 1 1 calc R U .
+C6_2005 C -0.0154(10) 0.6071(12) 1.1122(12) 0.069(5) Uani 1 1 d . . .
+H6_2005 H -0.0423 0.5881 1.1753 0.083 Uiso 1 1 calc R U .
+C7_2005 C 0.0313(10) 0.5535(10) 1.0723(11) 0.055(4) Uani 1 1 d . . .
+H7_2005 H 0.0368 0.4982 1.1074 0.065 Uiso 1 1 calc R U .
+C8_2005 C 0.0683(10) 0.5818(9) 0.9830(11) 0.057(5) Uani 1 1 d . . .
+H8_2005 H 0.0998 0.5439 0.9577 0.068 Uiso 1 1 calc R U .
+C1_2006 C 0.5368(9) 0.6019(7) 0.8166(10) 0.034(3) Uani 1 1 d . . .
+H1A_2006 H 0.5862 0.6431 0.7877 0.041 Uiso 1 1 calc R U .
+H1B_2006 H 0.5152 0.5826 0.8819 0.041 Uiso 1 1 calc R U .
+C2_2006 C 0.5733(8) 0.5295(7) 0.7888(9) 0.030(3) Uani 1 1 d . . .
+H2A_2006 H 0.5975 0.5493 0.7231 0.036 Uiso 1 1 calc R U .
+H2B_2006 H 0.5234 0.4895 0.8154 0.036 Uiso 1 1 calc R U .
+C3_2006 C 0.6492(9) 0.4869(7) 0.8197(10) 0.035(3) Uani 1 1 d . . .
+C4_2006 C 0.6300(11) 0.4247(8) 0.9035(11) 0.056(5) Uani 1 1 d . . .
+H4_2006 H 0.5687 0.4090 0.9432 0.067 Uiso 1 1 calc R U .
+C5_2006 C 0.6975(16) 0.3841(12) 0.9320(17) 0.096(8) Uani 1 1 d . . .
+H5_2006 H 0.6829 0.3415 0.9894 0.115 Uiso 1 1 calc R U .
+C6_2006 C 0.7849(15) 0.4085(12) 0.874(2) 0.091(8) Uani 1 1 d . . .
+H6_2006 H 0.8314 0.3825 0.8919 0.109 Uiso 1 1 calc R U .
+C7_2006 C 0.8091(11) 0.4708(13) 0.7872(16) 0.073(6) Uani 1 1 d . . .
+H7_2006 H 0.8705 0.4860 0.7476 0.088 Uiso 1 1 calc R U .
+C8_2006 C 0.7385(9) 0.5100(10) 0.7614(11) 0.045(4) Uani 1 1 d . . .
+H8_2006 H 0.7526 0.5523 0.7039 0.054 Uiso 1 1 calc R U .
+C1_2007 C 0.0889(10) 0.9760(15) 0.7464(15) 0.084(8) Uani 1 1 d . . .
+H1A_2007 H 0.1049 0.9258 0.7347 0.101 Uiso 1 1 calc R U .
+H1B_2007 H 0.0790 0.9641 0.8082 0.101 Uiso 1 1 calc R U .
+C2_2007 C 0.019(2) 1.0139(13) 0.7270(18) 0.128(12) Uani 1 1 d . . .
+H2A_2007 H 0.0275 1.0245 0.6660 0.154 Uiso 1 1 calc R U .
+H2B_2007 H 0.0025 1.0642 0.7384 0.154 Uiso 1 1 calc R U .
+C3_2007 C -0.0547(17) 0.9297(15) 0.8102(14) 0.163(16) Uani 1 1 d . . .
+C4_2007 C -0.1119(14) 0.9247(13) 0.8961(12) 0.160(16) Uani 1 1 d . . .
+H4_2007 H -0.0995 0.9598 0.9169 0.192 Uiso 1 1 calc R U .
+C5_2007 C -0.1829(12) 0.8729(11) 0.9503(10) 0.069(6) Uani 1 1 d . . .
+H5_2007 H -0.2193 0.8710 1.0085 0.083 Uiso 1 1 calc R U .
+C6_2007 C -0.2029(10) 0.8227(11) 0.9214(12) 0.059(5) Uani 1 1 d . . .
+H6_2007 H -0.2550 0.7874 0.9586 0.070 Uiso 1 1 calc R U .
+C7_2007 C -0.1480(10) 0.8233(11) 0.8387(13) 0.061(5) Uani 1 1 d . . .
+H7_2007 H -0.1609 0.7868 0.8198 0.073 Uiso 1 1 calc R U .
+C8_2007 C -0.0738(12) 0.8767(10) 0.7826(12) 0.062(5) Uani 1 1 d . . .
+H8_2007 H -0.0362 0.8770 0.7254 0.075 Uiso 1 1 calc R U .
+C1_2008 C 0.1197(8) 0.9267(7) 0.4370(8) 0.025(2) Uiso 1 1 d . . .
+H1A_2008 H 0.1108 0.9750 0.3888 0.031 Uiso 1 1 calc R U .
+H1B_2008 H 0.1786 0.9041 0.4102 0.031 Uiso 1 1 calc R U .
+C2_2008 C 0.0442(8) 0.8622(7) 0.4783(10) 0.033(3) Uani 1 1 d . . .
+H2A_2008 H -0.0140 0.8849 0.5064 0.039 Uiso 1 1 calc R U .
+H2B_2008 H 0.0419 0.8527 0.4295 0.039 Uiso 1 1 calc R U .
+C3_2008 C 0.0529(8) 0.7795(8) 0.5480(10) 0.032(3) Uani 1 1 d . . .
+C4_2008 C 0.1264(9) 0.7297(7) 0.5232(10) 0.036(3) Uani 1 1 d . . .
+H4_2008 H 0.1724 0.7487 0.4643 0.043 Uiso 1 1 calc R U .
+C5_2008 C 0.1309(8) 0.6512(8) 0.5868(10) 0.041(4) Uani 1 1 d . . .
+H5_2008 H 0.1804 0.6182 0.5702 0.049 Uiso 1 1 calc R U .
+C6_2008 C 0.0635(9) 0.6221(8) 0.6735(11) 0.043(4) Uani 1 1 d . . .
+H6_2008 H 0.0657 0.5692 0.7156 0.051 Uiso 1 1 calc R U .
+C7_2008 C -0.0077(10) 0.6731(10) 0.6969(11) 0.049(4) Uani 1 1 d . . .
+H7_2008 H -0.0533 0.6543 0.7561 0.059 Uiso 1 1 calc R U .
+C8_2008 C -0.0135(8) 0.7507(8) 0.6356(9) 0.034(3) Uani 1 1 d . . .
+H8_2008 H -0.0624 0.7839 0.6534 0.041 Uiso 1 1 calc R U .
+C1_2009 C 0.7412(7) 0.7476(7) 0.5614(9) 0.026(3) Uani 1 1 d . . .
+H1A_2009 H 0.7077 0.6949 0.5901 0.032 Uiso 1 1 calc R U .
+H1B_2009 H 0.7326 0.7809 0.5062 0.032 Uiso 1 1 calc R U .
+C2_2009 C 0.8416(8) 0.7325(8) 0.5380(10) 0.032(3) Uani 1 1 d . . .
+H2A_2009 H 0.8501 0.7027 0.5938 0.039 Uiso 1 1 calc R U .
+H2B_2009 H 0.8749 0.7856 0.5063 0.039 Uiso 1 1 calc R U .
+C3_2009 C 0.8818(8) 0.6832(7) 0.4793(10) 0.034(3) Uani 1 1 d . . .
+C4_2009 C 0.9631(11) 0.6465(10) 0.4728(13) 0.079(7) Uani 1 1 d . . .
+H4_2009 H 0.9927 0.6524 0.5046 0.094 Uiso 1 1 calc R U .
+C5_2009 C 1.0031(13) 0.6008(14) 0.4208(17) 0.129(12) Uani 1 1 d . . .
+H5_2009 H 1.0601 0.5779 0.4158 0.155 Uiso 1 1 calc R U .
+C6_2009 C 0.9587(12) 0.5888(14) 0.3760(17) 0.104(9) Uani 1 1 d . . .
+H6_2009 H 0.9831 0.5538 0.3453 0.125 Uiso 1 1 calc R U .
+C7_2009 C 0.8802(10) 0.6274(11) 0.3763(13) 0.061(5) Uani 1 1 d . . .
+H7_2009 H 0.8527 0.6225 0.3424 0.073 Uiso 1 1 calc R U .
+C8_2009 C 0.8405(10) 0.6749(9) 0.4283(11) 0.047(4) Uani 1 1 d . . .
+H8_2009 H 0.7859 0.7015 0.4292 0.056 Uiso 1 1 calc R U .
+C9_2010 C 0.5508(10) 0.7504(12) 0.9708(11) 0.066(5) Uani 1 1 d . . .
+H9_2010 H 0.5060 0.7902 0.9743 0.079 Uiso 1 1 calc R U .
+C10_2010 C 0.6083(11) 0.7454(11) 0.8894(12) 0.059(5) Uani 1 1 d . . .
+H10_2010 H 0.6011 0.7816 0.8369 0.071 Uiso 1 1 calc R U .
+C11_2010 C 0.6768(10) 0.6877(10) 0.8834(10) 0.044(4) Uani 1 1 d . . .
+H11_2010 H 0.7167 0.6867 0.8273 0.053 Uiso 1 1 calc R U .
+C12_2010 C 0.6849(10) 0.6319(9) 0.9615(11) 0.045(4) Uani 1 1 d . . .
+H12_2010 H 0.7297 0.5921 0.9584 0.054 Uiso 1 1 calc R U .
+C13_2010 C 0.7642(16) 0.5705(13) 0.9571(15) 0.099(8) Uani 1 1 d . . .
+H13A_2010 H 0.7986 0.5754 0.8955 0.148 Uiso 1 1 calc R U .
+H13B_2010 H 0.7392 0.5147 0.9954 0.148 Uiso 1 1 calc R U .
+H13C_2010 H 0.8040 0.5832 0.9776 0.148 Uiso 1 1 calc R U .
+C14_2010 C 0.6277(10) 0.6348(9) 1.0434(10) 0.047(4) Uani 1 1 d . . .
+H14_2010 H 0.6329 0.5968 1.0962 0.057 Uiso 1 1 calc R U .
+C15_2010 C 0.5624(11) 0.6939(11) 1.0476(12) 0.066(5) Uani 1 1 d . . .
+H15_2010 H 0.5246 0.6961 1.1037 0.079 Uiso 1 1 calc R U .
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_23
+_atom_site_aniso_U_13
+_atom_site_aniso_U_12
+Au1 0.0123(2) 0.0097(2) 0.0202(3) -0.0058(2) -0.0025(2) -0.00132(19)
+Au2 0.01516(19) 0.01120(18) 0.0251(2) -0.00534(17) -0.00459(17) -0.00192(14)
+Au3 0.0201(2) 0.01277(18) 0.0215(2) -0.00665(17) -0.00453(17) -0.00044(15)
+Au4 0.0198(2) 0.01100(18) 0.0234(2) -0.00752(17) -0.00432(17) 0.00022(15)
+Au5 0.0181(2) 0.0164(2) 0.0326(3) -0.00846(19) -0.01056(19) -0.00112(16)
+Au6 0.0191(2) 0.0176(2) 0.0404(3) -0.0124(2) -0.0152(2) 0.00265(16)
+Au7 0.01708(19) 0.01288(19) 0.0291(2) -0.00627(17) -0.00880(18) 0.00120(15)
+Au8 0.0222(2) 0.0185(2) 0.0318(3) -0.0147(2) -0.00051(19) -0.00338(17)
+Au9 0.01737(19) 0.0170(2) 0.0290(2) -0.01097(18) -0.00794(18) 0.00042(16)
+Au10 0.01506(19) 0.0175(2) 0.0255(2) -0.00949(18) -0.00397(17) 0.00201(15)
+Au11 0.0299(2) 0.0181(2) 0.0264(2) -0.01029(19) -0.0094(2) 0.00016(17)
+Au12 0.0255(2) 0.0151(2) 0.0291(3) -0.00556(18) -0.0100(2) 0.00070(17)
+Au13 0.0232(2) 0.01130(18) 0.0311(3) -0.00649(18) -0.01302(19) 0.00043(16)
+S14 0.0188(13) 0.0146(12) 0.0305(16) -0.0077(12) -0.0083(12) -0.0029(10)
+S15 0.0324(16) 0.0260(15) 0.0343(18) -0.0124(14) -0.0182(14) 0.0021(12)
+S16 0.0258(14) 0.0132(12) 0.0339(17) -0.0030(12) -0.0142(13) -0.0008(11)
+S20 0.0202(13) 0.0177(13) 0.0452(19) -0.0116(13) -0.0157(14) 0.0020(11)
+S21 0.0420(18) 0.0177(14) 0.0249(16) -0.0049(12) -0.0091(14) -0.0017(13)
+S24 0.0338(16) 0.0150(13) 0.0284(17) -0.0112(12) -0.0037(13) -0.0033(12)
+S25 0.0178(14) 0.048(2) 0.058(2) -0.0380(19) -0.0085(15) 0.0080(13)
+S26 0.0202(14) 0.0205(14) 0.0391(18) -0.0101(13) -0.0146(13) 0.0015(11)
+S28 0.0191(13) 0.0149(12) 0.0361(17) -0.0123(12) -0.0107(12) 0.0016(10)
+C1_2001 0.024(6) 0.022(6) 0.046(8) -0.020(6) 0.004(6) -0.003(5)
+C2_2001 0.038(7) 0.023(6) 0.048(9) -0.023(6) -0.004(6) -0.012(5)
+C3_2001 0.029(6) 0.026(6) 0.040(8) -0.018(6) -0.010(6) -0.001(5)
+C4_2001 0.031(6) 0.039(7) 0.022(7) -0.017(6) -0.003(5) -0.010(5)
+C5_2001 0.044(8) 0.018(6) 0.037(8) -0.005(6) -0.008(6) -0.011(5)
+C6_2001 0.058(9) 0.019(6) 0.084(12) -0.028(8) -0.040(9) 0.010(6)
+C7_2001 0.050(10) 0.052(10) 0.17(2) -0.076(14) -0.056(13) 0.021(8)
+C8_2001 0.029(8) 0.047(10) 0.145(19) -0.062(12) -0.014(10) 0.001(7)
+C1_2002 0.045(9) 0.046(9) 0.062(11) -0.015(8) -0.026(8) -0.004(7)
+C3_2002 0.14(2) 0.103(19) 0.083(17) -0.053(15) -0.079(17) 0.055(17)
+C4_2002 0.12(2) 0.20(3) 0.26(4) -0.20(3) -0.11(3) 0.06(2)
+C5_2002 0.10(2) 0.28(4) 0.39(6) -0.31(5) -0.07(3) 0.04(2)
+C6_2002 0.16(3) 0.16(3) 0.17(3) -0.13(3) -0.04(3) 0.00(2)
+C7_2002 0.13(2) 0.11(2) 0.11(2) -0.082(18) -0.049(19) 0.051(18)
+C8_2002 0.119(18) 0.064(13) 0.060(13) 0.001(10) -0.050(13) -0.040(12)
+C1_2003 0.026(6) 0.023(6) 0.030(7) -0.013(5) -0.005(5) -0.007(5)
+C2_2003 0.025(6) 0.019(5) 0.027(6) -0.008(5) -0.010(5) -0.003(4)
+C3_2003 0.013(5) 0.044(8) 0.044(8) -0.027(7) 0.000(5) -0.007(5)
+C4_2003 0.034(7) 0.035(7) 0.067(10) -0.037(8) -0.010(7) -0.004(6)
+C5_2003 0.035(8) 0.058(10) 0.098(14) -0.056(11) -0.026(9) 0.006(7)
+C6_2003 0.042(9) 0.092(15) 0.096(15) -0.081(13) -0.018(10) 0.014(9)
+C7_2003 0.051(10) 0.084(13) 0.068(12) -0.051(11) -0.036(9) 0.017(9)
+C8_2003 0.031(7) 0.061(10) 0.052(9) -0.039(8) -0.021(7) 0.011(7)
+C1_2004 0.068(10) 0.023(6) 0.026(7) -0.008(6) -0.009(7) 0.002(6)
+C2_2004 0.060(10) 0.038(9) 0.083(13) -0.030(9) -0.033(10) 0.002(7)
+C3_2004 0.049(10) 0.042(9) 0.066(13) -0.008(9) -0.007(9) -0.005(8)
+C4_2004 0.14(2) 0.050(12) 0.095(19) -0.031(13) 0.004(16) 0.029(13)
+C5_2004 0.12(2) 0.068(18) 0.29(5) -0.01(2) 0.14(3) -0.013(17)
+C6_2004 0.065(13) 0.057(13) 0.12(2) -0.039(14) 0.009(14) -0.001(11)
+C7_2004 0.11(2) 0.13(2) 0.10(2) -0.07(2) 0.027(17) 0.030(18)
+C8_2004 0.15(2) 0.10(2) 0.11(2) -0.055(18) 0.016(18) 0.069(19)
+C1_2005 0.012(5) 0.030(6) 0.032(7) -0.012(5) -0.007(5) -0.001(4)
+C2_2005 0.026(7) 0.040(8) 0.049(9) 0.008(7) -0.014(7) -0.010(6)
+C3_2005 0.020(6) 0.055(9) 0.045(9) 0.004(8) -0.005(6) -0.014(6)
+C4_2005 0.112(19) 0.13(2) 0.11(2) 0.028(17) 0.089(17) 0.081(17)
+C5_2005 0.082(14) 0.077(15) 0.089(17) -0.053(14) -0.001(12) 0.006(12)
+C6_2005 0.060(11) 0.073(13) 0.038(10) -0.006(9) -0.002(9) -0.008(10)
+C7_2005 0.078(12) 0.040(9) 0.038(9) -0.004(7) -0.027(9) -0.002(8)
+C8_2005 0.108(14) 0.028(7) 0.042(10) -0.015(7) -0.036(10) 0.000(8)
+C1_2006 0.043(7) 0.017(6) 0.044(8) -0.006(6) -0.027(7) 0.004(5)
+C2_2006 0.031(6) 0.026(6) 0.033(7) -0.016(6) -0.011(6) 0.008(5)
+C3_2006 0.034(7) 0.024(6) 0.051(9) -0.012(6) -0.027(7) 0.010(5)
+C4_2006 0.056(10) 0.041(9) 0.057(11) 0.013(8) -0.040(9) -0.013(7)
+C5_2006 0.113(18) 0.056(12) 0.14(2) -0.007(13) -0.104(19) 0.001(12)
+C6_2006 0.088(15) 0.050(12) 0.19(3) -0.050(15) -0.112(19) 0.036(11)
+C7_2006 0.031(8) 0.094(16) 0.121(19) -0.073(15) -0.025(10) 0.006(9)
+C8_2006 0.034(7) 0.053(9) 0.061(11) -0.036(8) -0.020(7) 0.009(7)
+C1_2007 0.029(8) 0.17(2) 0.111(17) -0.120(18) -0.033(10) 0.048(11)
+C2_2007 0.26(4) 0.062(14) 0.12(2) -0.050(15) -0.14(3) 0.080(19)
+C3_2007 0.19(3) 0.18(3) 0.062(15) -0.057(17) 0.065(16) -0.17(2)
+C4_2007 0.17(2) 0.22(3) 0.059(14) -0.091(18) 0.074(15) -0.16(2)
+C5_2007 0.075(12) 0.092(14) 0.019(8) -0.022(9) 0.011(8) -0.034(11)
+C6_2007 0.030(8) 0.076(12) 0.073(13) -0.045(11) -0.007(8) -0.004(8)
+C7_2007 0.035(8) 0.077(12) 0.085(14) -0.056(11) -0.013(9) -0.001(8)
+C8_2007 0.075(12) 0.058(11) 0.047(10) -0.027(9) -0.005(9) -0.022(9)
+C2_2008 0.025(6) 0.024(6) 0.060(9) -0.021(6) -0.025(6) 0.005(5)
+C3_2008 0.020(6) 0.031(7) 0.051(9) -0.019(6) -0.016(6) 0.001(5)
+C4_2008 0.034(7) 0.025(6) 0.044(8) -0.012(6) -0.014(6) 0.000(5)
+C5_2008 0.026(6) 0.024(6) 0.067(11) -0.015(7) -0.017(7) 0.002(5)
+C6_2008 0.034(7) 0.029(7) 0.056(10) -0.004(7) -0.021(7) -0.005(6)
+C7_2008 0.037(8) 0.058(10) 0.042(9) -0.015(8) -0.009(7) -0.011(7)
+C8_2008 0.023(6) 0.044(8) 0.038(8) -0.024(7) -0.007(6) -0.002(6)
+C1_2009 0.021(6) 0.019(6) 0.033(7) -0.007(5) -0.008(5) -0.004(4)
+C2_2009 0.020(6) 0.033(7) 0.048(8) -0.020(6) -0.013(6) 0.001(5)
+C3_2009 0.016(5) 0.026(6) 0.063(10) -0.029(7) -0.008(6) 0.000(5)
+C4_2009 0.048(10) 0.102(15) 0.14(2) -0.097(16) -0.049(12) 0.038(10)
+C5_2009 0.061(14) 0.18(3) 0.22(3) -0.16(3) -0.069(19) 0.066(17)
+C6_2009 0.046(11) 0.13(2) 0.18(3) -0.14(2) -0.031(14) 0.035(12)
+C7_2009 0.039(9) 0.069(11) 0.077(13) -0.046(11) -0.008(9) -0.003(8)
+C8_2009 0.036(8) 0.044(9) 0.068(11) -0.034(8) -0.018(8) 0.006(6)
+C9_2010 0.034(8) 0.094(14) 0.035(9) -0.001(9) -0.012(7) 0.010(9)
+C10_2010 0.056(10) 0.065(11) 0.055(11) -0.004(9) -0.038(9) -0.006(9)
+C11_2010 0.043(8) 0.062(10) 0.024(7) -0.009(7) -0.014(6) -0.014(7)
+C12_2010 0.048(8) 0.037(8) 0.049(10) -0.019(7) -0.018(8) 0.003(7)
+C13_2010 0.14(2) 0.072(14) 0.081(16) -0.051(13) -0.044(15) 0.050(14)
+C14_2010 0.044(8) 0.046(9) 0.023(7) 0.001(6) -0.006(6) 0.006(7)
+C15_2010 0.053(10) 0.076(13) 0.038(10) -0.007(9) -0.011(8) 0.011(9)
+loop_
+_atom_type_symbol
+_atom_type_description
+_atom_type_scat_dispersion_real
+_atom_type_scat_dispersion_imag
+_atom_type_scat_source
+C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+_geom_angle_site_symmetry_1
+_geom_angle_site_symmetry_3
+Au10 Au1 Au10 180.0 . 2_676
+Au10 Au1 Au4 68.67(3) . .
+Au10 Au1 Au4 111.33(3) 2_676 .
+Au10 Au1 Au4 111.34(3) . 2_676
+Au10 Au1 Au4 68.67(3) 2_676 2_676
+Au4 Au1 Au4 180.0 . 2_676
+Au10 Au1 Au7 67.61(4) . 2_676
+Au10 Au1 Au7 112.39(4) 2_676 2_676
+Au4 Au1 Au7 67.73(2) . 2_676
+Au4 Au1 Au7 112.27(2) 2_676 2_676
+Au10 Au1 Au7 112.39(4) . .
+Au10 Au1 Au7 67.61(4) 2_676 .
+Au4 Au1 Au7 112.27(2) . .
+Au4 Au1 Au7 67.73(2) 2_676 .
+Au7 Au1 Au7 180.0 2_676 .
+Au10 Au1 Au2 118.79(4) . 2_676
+Au10 Au1 Au2 61.21(4) 2_676 2_676
+Au4 Au1 Au2 64.13(3) . 2_676
+Au4 Au1 Au2 115.87(3) 2_676 2_676
+Au7 Au1 Au2 59.91(3) 2_676 2_676
+Au7 Au1 Au2 120.09(3) . 2_676
+Au10 Au1 Au2 61.21(4) . .
+Au10 Au1 Au2 118.79(4) 2_676 .
+Au4 Au1 Au2 115.88(3) . .
+Au4 Au1 Au2 64.12(3) 2_676 .
+Au7 Au1 Au2 120.09(3) 2_676 .
+Au7 Au1 Au2 59.91(3) . .
+Au2 Au1 Au2 180.0 2_676 .
+Au10 Au1 Au3 63.35(3) . .
+Au10 Au1 Au3 116.65(3) 2_676 .
+Au4 Au1 Au3 59.71(3) . .
+Au4 Au1 Au3 120.29(3) 2_676 .
+Au7 Au1 Au3 117.28(3) 2_676 .
+Au7 Au1 Au3 62.72(3) . .
+Au2 Au1 Au3 116.66(3) 2_676 .
+Au2 Au1 Au3 63.34(3) . .
+Au10 Au1 Au3 116.65(3) . 2_676
+Au10 Au1 Au3 63.35(4) 2_676 2_676
+Au4 Au1 Au3 120.29(3) . 2_676
+Au4 Au1 Au3 59.70(3) 2_676 2_676
+Au7 Au1 Au3 62.72(3) 2_676 2_676
+Au7 Au1 Au3 117.28(3) . 2_676
+Au2 Au1 Au3 63.35(4) 2_676 2_676
+Au2 Au1 Au3 116.65(4) . 2_676
+Au3 Au1 Au3 179.999(18) . 2_676
+Au10 Au1 Au9 59.20(2) . 2_676
+Au10 Au1 Au9 120.81(2) 2_676 2_676
+Au4 Au1 Au9 118.41(2) . 2_676
+Au4 Au1 Au9 61.59(2) 2_676 2_676
+Au7 Au1 Au9 63.92(2) 2_676 2_676
+Au7 Au1 Au9 116.08(2) . 2_676
+Au2 Au1 Au9 115.69(3) 2_676 2_676
+Au2 Au1 Au9 64.31(3) . 2_676
+Au3 Au1 Au9 115.07(3) . 2_676
+Au3 Au1 Au9 64.92(3) 2_676 2_676
+Au10 Au1 Au9 120.80(2) . .
+Au10 Au1 Au9 59.19(2) 2_676 .
+Au4 Au1 Au9 61.59(2) . .
+Au4 Au1 Au9 118.41(2) 2_676 .
+Au7 Au1 Au9 116.09(2) 2_676 .
+Au7 Au1 Au9 63.92(2) . .
+Au2 Au1 Au9 64.31(3) 2_676 .
+Au2 Au1 Au9 115.69(3) . .
+Au3 Au1 Au9 64.93(3) . .
+Au3 Au1 Au9 115.08(3) 2_676 .
+Au9 Au1 Au9 180.0 2_676 .
+S14 Au2 Au7 144.92(7) . .
+S14 Au2 Au1 153.26(8) . .
+Au7 Au2 Au1 59.93(3) . .
+S14 Au2 Au10 103.07(7) . .
+Au7 Au2 Au10 110.50(3) . .
+Au1 Au2 Au10 58.95(3) . .
+S14 Au2 Au3 133.63(7) . .
+Au7 Au2 Au3 60.96(3) . .
+Au1 Au2 Au3 58.34(2) . .
+Au10 Au2 Au3 60.85(2) . .
+S14 Au2 Au4 115.94(8) . 2_676
+Au7 Au2 Au4 65.30(3) . 2_676
+Au1 Au2 Au4 57.77(4) . 2_676
+Au10 Au2 Au4 104.63(4) . 2_676
+Au3 Au2 Au4 110.31(3) . 2_676
+S14 Au2 Au9 95.68(8) . 2_676
+Au7 Au2 Au9 110.94(4) . 2_676
+Au1 Au2 Au9 58.31(3) . 2_676
+Au10 Au2 Au9 56.57(3) . 2_676
+Au3 Au2 Au9 106.28(3) . 2_676
+Au4 Au2 Au9 57.69(3) 2_676 2_676
+S14 Au2 Au13 82.36(7) . .
+Au7 Au2 Au13 65.73(3) . .
+Au1 Au2 Au13 113.39(3) . .
+Au10 Au2 Au13 171.15(2) . .
+Au3 Au2 Au13 120.29(2) . .
+Au4 Au2 Au13 66.56(4) 2_676 .
+Au9 Au2 Au13 116.39(3) 2_676 .
+S14 Au2 Au12 95.30(8) . .
+Au7 Au2 Au12 60.76(4) . .
+Au1 Au2 Au12 110.30(3) . .
+Au10 Au2 Au12 116.85(3) . .
+Au3 Au2 Au12 62.97(3) . .
+Au4 Au2 Au12 120.04(3) 2_676 .
+Au9 Au2 Au12 168.352(18) 2_676 .
+Au13 Au2 Au12 69.01(3) . .
+S14 Au2 Au5 44.36(7) . .
+Au7 Au2 Au5 169.67(2) . .
+Au1 Au2 Au5 110.07(3) . .
+Au10 Au2 Au5 62.62(3) . .
+Au3 Au2 Au5 117.32(3) . .
+Au4 Au2 Au5 107.92(3) 2_676 .
+Au9 Au2 Au5 59.08(4) 2_676 .
+Au13 Au2 Au5 119.83(3) . .
+Au12 Au2 Au5 128.62(3) . .
+S21 Au3 Au4 141.17(8) . .
+S21 Au3 Au1 150.50(8) . .
+Au4 Au3 Au1 59.95(3) . .
+S21 Au3 Au7 91.98(8) . .
+Au4 Au3 Au7 109.00(4) . .
+Au1 Au3 Au7 58.52(3) . .
+S21 Au3 Au10 139.98(8) . .
+Au4 Au3 Au10 66.62(3) . .
+Au1 Au3 Au10 57.89(2) . .
+Au7 Au3 Au10 104.82(3) . .
+S21 Au3 Au2 107.14(8) . .
+Au4 Au3 Au2 111.69(3) . .
+Au1 Au3 Au2 58.32(3) . .
+Au7 Au3 Au2 57.01(2) . .
+Au10 Au3 Au2 57.85(2) . .
+S21 Au3 Au9 109.92(9) . .
+Au4 Au3 Au9 59.25(4) . .
+Au1 Au3 Au9 57.99(3) . .
+Au7 Au3 Au9 60.18(3) . .
+Au10 Au3 Au9 109.96(3) . .
+Au2 Au3 Au9 106.11(3) . .
+S21 Au3 Au8 98.77(8) . .
+Au4 Au3 Au8 64.51(4) . .
+Au1 Au3 Au8 110.62(4) . .
+Au7 Au3 Au8 168.52(2) . .
+Au10 Au3 Au8 64.18(3) . .
+Au2 Au3 Au8 115.27(3) . .
+Au9 Au3 Au8 118.89(3) . .
+S21 Au3 Au11 78.10(8) . .
+Au4 Au3 Au11 63.40(2) . .
+Au1 Au3 Au11 113.81(4) . .
+Au7 Au3 Au11 116.72(3) . .
+Au10 Au3 Au11 122.48(3) . .
+Au2 Au3 Au11 171.35(2) . .
+Au9 Au3 Au11 65.35(3) . .
+Au8 Au3 Au11 69.87(2) . .
+S21 Au3 Au12 45.63(8) . .
+Au4 Au3 Au12 168.63(2) . .
+Au1 Au3 Au12 110.14(4) . .
+Au7 Au3 Au12 59.64(4) . .
+Au10 Au3 Au12 114.09(3) . .
+Au2 Au3 Au12 62.79(2) . .
+Au9 Au3 Au12 111.53(4) . .
+Au8 Au3 Au12 126.56(4) . .
+Au11 Au3 Au12 120.59(3) . .
+S28 Au4 Au3 148.05(8) . .
+S28 Au4 Au1 149.75(8) . .
+Au3 Au4 Au1 60.34(2) . .
+S28 Au4 Au9 130.59(7) . .
+Au3 Au4 Au9 64.51(4) . .
+Au1 Au4 Au9 59.87(2) . .
+S28 Au4 Au2 99.32(9) . 2_676
+Au3 Au4 Au2 111.94(4) . 2_676
+Au1 Au4 Au2 58.10(3) . 2_676
+Au9 Au4 Au2 61.65(3) . 2_676
+S28 Au4 Au11 94.71(8) . .
+Au3 Au4 Au11 63.36(3) . .
+Au1 Au4 Au11 114.09(3) . .
+Au9 Au4 Au11 67.02(3) . .
+Au2 Au4 Au11 122.47(3) 2_676 .
+S28 Au4 Au7 94.97(8) . 2_676
+Au3 Au4 Au7 108.16(3) . 2_676
+Au1 Au4 Au7 56.19(3) . 2_676
+Au9 Au4 Au7 105.56(3) . 2_676
+Au2 Au4 Au7 54.65(2) 2_676 2_676
+Au11 Au4 Au7 170.263(18) . 2_676
+S28 Au4 Au10 120.96(7) . .
+Au3 Au4 Au10 58.90(3) . .
+Au1 Au4 Au10 55.44(2) . .
+Au9 Au4 Au10 108.12(2) . .
+Au2 Au4 Au10 103.56(4) 2_676 .
+Au11 Au4 Au10 115.77(4) . .
+Au7 Au4 Au10 59.43(4) 2_676 .
+S28 Au4 Au8 88.71(8) . .
+Au3 Au4 Au8 62.56(4) . .
+Au1 Au4 Au8 109.41(4) . .
+Au9 Au4 Au8 121.86(3) . .
+Au2 Au4 Au8 164.78(2) 2_676 .
+Au11 Au4 Au8 69.18(3) . .
+Au7 Au4 Au8 112.08(3) 2_676 .
+Au10 Au4 Au8 61.26(3) . .
+S28 Au4 Au13 44.50(8) . 2_676
+Au3 Au4 Au13 166.48(2) . 2_676
+Au1 Au4 Au13 106.33(3) . 2_676
+Au9 Au4 Au13 112.15(4) . 2_676
+Au2 Au4 Au13 57.73(4) 2_676 2_676
+Au11 Au4 Au13 128.66(3) . 2_676
+Au7 Au4 Au13 59.24(2) 2_676 2_676
+Au10 Au4 Au13 112.77(4) . 2_676
+Au8 Au4 Au13 124.81(4) . 2_676
+S20 Au5 S14 174.77(10) . .
+S20 Au5 Au9 91.11(8) . 2_676
+S14 Au5 Au9 93.84(8) . 2_676
+S20 Au5 Au10 90.28(7) . .
+S14 Au5 Au10 94.10(7) . .
+Au9 Au5 Au10 51.68(3) 2_676 .
+S20 Au5 Au2 138.97(7) . .
+S14 Au5 Au2 46.12(7) . .
+Au9 Au5 Au2 55.36(3) 2_676 .
+Au10 Au5 Au2 51.43(2) . .
+S20 Au6 S26 171.56(10) 2_676 .
+S20 Au6 Au10 92.62(9) 2_676 2_676
+S26 Au6 Au10 93.59(8) . 2_676
+S20 Au6 Au9 90.62(7) 2_676 .
+S26 Au6 Au9 97.70(8) . .
+Au10 Au6 Au9 52.36(3) 2_676 .
+S20 Au6 Au7 142.86(8) 2_676 .
+S26 Au6 Au7 45.48(8) . .
+Au10 Au6 Au7 57.20(3) 2_676 .
+Au9 Au6 Au7 54.64(2) . .
+S26 Au7 Au2 147.14(7) . .
+S26 Au7 Au1 148.92(8) . .
+Au2 Au7 Au1 60.16(4) . .
+S26 Au7 Au3 136.21(8) . .
+Au2 Au7 Au3 62.03(2) . .
+Au1 Au7 Au3 58.76(3) . .
+S26 Au7 Au9 101.19(7) . .
+Au2 Au7 Au9 111.35(4) . .
+Au1 Au7 Au9 58.62(2) . .
+Au3 Au7 Au9 61.75(3) . .
+S26 Au7 Au12 94.76(8) . .
+Au2 Au7 Au12 66.57(3) . .
+Au1 Au7 Au12 115.20(3) . .
+Au3 Au7 Au12 65.33(3) . .
+Au9 Au7 Au12 117.62(4) . .
+S26 Au7 Au10 93.41(8) . 2_676
+Au2 Au7 Au10 108.96(4) . 2_676
+Au1 Au7 Au10 55.90(3) . 2_676
+Au3 Au7 Au10 104.25(4) . 2_676
+Au9 Au7 Au10 54.17(3) . 2_676
+Au12 Au7 Au10 169.57(2) . 2_676
+S26 Au7 Au4 116.36(8) . 2_676
+Au2 Au7 Au4 60.06(3) . 2_676
+Au1 Au7 Au4 56.08(2) . 2_676
+Au3 Au7 Au4 107.20(3) . 2_676
+Au9 Au7 Au4 104.89(4) . 2_676
+Au12 Au7 Au4 120.55(3) . 2_676
+Au10 Au7 Au4 60.72(2) 2_676 2_676
+S26 Au7 Au13 87.76(7) . .
+Au2 Au7 Au13 60.84(3) . .
+Au1 Au7 Au13 109.66(3) . .
+Au3 Au7 Au13 116.90(3) . .
+Au9 Au7 Au13 167.73(2) . .
+Au12 Au7 Au13 69.36(4) . .
+Au10 Au7 Au13 117.48(4) 2_676 .
+Au4 Au7 Au13 63.28(3) 2_676 .
+S26 Au7 Au6 44.26(7) . .
+Au2 Au7 Au6 166.69(2) . .
+Au1 Au7 Au6 106.92(4) . .
+Au3 Au7 Au6 115.51(3) . .
+Au9 Au7 Au6 59.48(3) . .
+Au12 Au7 Au6 125.46(3) . .
+Au10 Au7 Au6 58.15(3) 2_676 .
+Au4 Au7 Au6 111.13(4) 2_676 .
+Au13 Au7 Au6 126.17(3) . .
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+C3_2008 C8_2008 H8_2008 120.0 . .
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+C3_2009 C2_2009 H2B_2009 109.0 . .
+H2A_2009 C2_2009 H2B_2009 107.8 . .
+C4_2009 C3_2009 C8_2009 117.4(13) . .
+C4_2009 C3_2009 C2_2009 119.2(13) . .
+C8_2009 C3_2009 C2_2009 123.4(11) . .
+C5_2009 C4_2009 C3_2009 122.0(18) . .
+C5_2009 C4_2009 H4_2009 119.0 . .
+C3_2009 C4_2009 H4_2009 119.0 . .
+C4_2009 C5_2009 C6_2009 119.9(18) . .
+C4_2009 C5_2009 H5_2009 120.1 . .
+C6_2009 C5_2009 H5_2009 120.1 . .
+C7_2009 C6_2009 C5_2009 120.5(18) . .
+C7_2009 C6_2009 H6_2009 119.7 . .
+C5_2009 C6_2009 H6_2009 119.7 . .
+C6_2009 C7_2009 C8_2009 119.1(18) . .
+C6_2009 C7_2009 H7_2009 120.4 . .
+C8_2009 C7_2009 H7_2009 120.4 . .
+C3_2009 C8_2009 C7_2009 120.9(14) . .
+C3_2009 C8_2009 H8_2009 119.5 . .
+C7_2009 C8_2009 H8_2009 119.5 . .
+C10_2010 C9_2010 C15_2010 117.3(16) . .
+C10_2010 C9_2010 H9_2010 121.4 . .
+C15_2010 C9_2010 H9_2010 121.4 . .
+C9_2010 C10_2010 C11_2010 121.6(15) . .
+C9_2010 C10_2010 H10_2010 119.2 . .
+C11_2010 C10_2010 H10_2010 119.2 . .
+C12_2010 C11_2010 C10_2010 119.2(15) . .
+C12_2010 C11_2010 H11_2010 120.4 . .
+C10_2010 C11_2010 H11_2010 120.4 . .
+C14_2010 C12_2010 C11_2010 120.3(14) . .
+C14_2010 C12_2010 C13_2010 118.8(15) . .
+C11_2010 C12_2010 C13_2010 120.8(15) . .
+C14_2010 C12_2010 H12_2010 119.9 . .
+C11_2010 C12_2010 H12_2010 119.9 . .
+C13_2010 C12_2010 H12_2010 4.9 . .
+C12_2010 C13_2010 H13A_2010 109.5 . .
+C12_2010 C13_2010 H13B_2010 109.5 . .
+H13A_2010 C13_2010 H13B_2010 109.5 . .
+C12_2010 C13_2010 H13C_2010 109.5 . .
+H13A_2010 C13_2010 H13C_2010 109.5 . .
+H13B_2010 C13_2010 H13C_2010 109.5 . .
+C15_2010 C14_2010 C12_2010 119.7(15) . .
+C15_2010 C14_2010 H14_2010 120.1 . .
+C12_2010 C14_2010 H14_2010 120.1 . .
+C14_2010 C15_2010 C9_2010 121.9(17) . .
+C14_2010 C15_2010 H15_2010 119.0 . .
+C9_2010 C15_2010 H15_2010 119.0 . .
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+_geom_bond_site_symmetry_2
+Au1 Au10 2.7599(10) .
+Au1 Au10 2.7599(10) 2_676
+Au1 Au4 2.7750(8) .
+Au1 Au4 2.7751(8) 2_676
+Au1 Au7 2.7787(11) 2_676
+Au1 Au7 2.7787(12) .
+Au1 Au2 2.7851(15) 2_676
+Au1 Au2 2.7851(15) .
+Au1 Au3 2.7858(11) .
+Au1 Au3 2.7858(11) 2_676
+Au1 Au9 2.8138(7) 2_676
+Au1 Au9 2.8139(7) .
+Au2 S14 2.377(3) .
+Au2 Au7 2.7781(8) .
+Au2 Au10 2.8230(11) .
+Au2 Au3 2.9251(8) .
+Au2 Au4 2.9516(15) 2_676
+Au2 Au9 2.9799(12) 2_676
+Au2 Au13 3.0207(11) .
+Au2 Au12 3.2059(11) .
+Au2 Au5 3.2973(9) .
+Au3 S21 2.387(3) .
+Au3 Au4 2.7681(13) .
+Au3 Au7 2.8957(12) .
+Au3 Au10 2.9121(10) .
+Au3 Au9 3.0057(16) .
+Au3 Au8 3.0786(12) .
+Au3 Au11 3.0879(9) .
+Au3 Au12 3.2109(13) .
+Au4 S28 2.354(3) .
+Au4 Au9 2.8616(11) .
+Au4 Au2 2.9516(15) 2_676
+Au4 Au11 3.0890(10) .
+Au4 Au7 3.0946(9) 2_676
+Au4 Au10 3.1217(11) .
+Au4 Au8 3.1312(17) .
+Au4 Au13 3.2778(17) 2_676
+Au5 S20 2.304(3) .
+Au5 S14 2.306(3) .
+Au5 Au9 3.1073(18) 2_676
+Au5 Au10 3.2062(10) .
+Au6 S20 2.303(3) 2_676
+Au6 S26 2.312(3) .
+Au6 Au10 3.1139(11) 2_676
+Au6 Au9 3.1268(11) .
+Au6 Au7 3.3128(11) .
+Au7 S26 2.362(3) .
+Au7 Au9 2.9603(10) .
+Au7 Au12 3.0489(18) .
+Au7 Au10 3.0816(19) 2_676
+Au7 Au4 3.0946(9) 2_676
+Au7 Au13 3.1536(9) .
+Au8 S25 2.294(4) .
+Au8 S24 2.309(3) .
+Au8 Au10 3.1857(11) .
+Au9 S15 2.381(3) .
+Au9 Au10 2.7533(10) 2_676
+Au9 Au2 2.9799(13) 2_676
+Au9 Au5 3.1073(18) 2_676
+Au9 Au11 3.2906(14) .
+Au10 S25 2.335(3) .
+Au10 Au9 2.7533(10) 2_676
+Au10 Au7 3.0816(19) 2_676
+Au10 Au6 3.1140(11) 2_676
+Au11 S24 2.290(3) .
+Au11 S15 2.299(3) .
+Au12 S16 2.298(3) .
+Au12 S21 2.300(3) .
+Au13 S28 2.298(3) 2_676
+Au13 S16 2.303(3) .
+Au13 Au4 3.2779(17) 2_676
+S14 C1_2005 1.827(12) .
+S15 C1_2002 1.864(16) .
+S16 C1_2006 1.824(12) .
+S20 C1_2008 1.836(12) .
+S20 Au6 2.303(3) 2_676
+S21 C1_2004 1.825(14) .
+S24 C1_2001 1.840(12) .
+S25 C1_2007 2.07(2) .
+S26 C1_2009 1.845(12) .
+S28 C1_2003 1.840(11) .
+S28 Au13 2.298(3) 2_676
+C1_2001 C2_2001 1.537(17) .
+C1_2001 H1A_2001 0.9700 .
+C1_2001 H1B_2001 0.9700 .
+C2_2001 C3_2001 1.500(16) .
+C2_2001 H2A_2001 0.9700 .
+C2_2001 H2B_2001 0.9700 .
+C3_2001 C4_2001 1.375(16) .
+C3_2001 C8_2001 1.397(18) .
+C4_2001 C5_2001 1.397(17) .
+C4_2001 H4_2001 0.9300 .
+C5_2001 C6_2001 1.371(19) .
+C5_2001 H5_2001 0.9300 .
+C6_2001 C7_2001 1.37(2) .
+C6_2001 H6_2001 0.9300 .
+C7_2001 C8_2001 1.39(2) .
+C7_2001 H7_2001 0.9300 .
+C8_2001 H8_2001 0.9300 .
+C1_2002 C2_2002 1.61(2) .
+C1_2002 H1A_2002 0.9700 .
+C1_2002 H1B_2002 0.9700 .
+C2_2002 C3_2002 1.43(3) .
+C2_2002 H2A_2002 0.9700 .
+C2_2002 H2B_2002 0.9700 .
+C3_2002 C8_2002 1.37(3) .
+C3_2002 C4_2002 1.40(3) .
+C4_2002 C5_2002 1.46(3) .
+C4_2002 H4_2002 0.9300 .
+C5_2002 C6_2002 1.36(3) .
+C5_2002 H5_2002 0.9300 .
+C6_2002 C7_2002 1.43(4) .
+C6_2002 H6_2002 0.9300 .
+C7_2002 C8_2002 1.38(3) .
+C7_2002 H7_2002 0.9300 .
+C8_2002 H8_2002 0.9300 .
+C1_2003 C2_2003 1.509(15) .
+C1_2003 H1A_2003 0.9700 .
+C1_2003 H1B_2003 0.9700 .
+C2_2003 C3_2003 1.524(16) .
+C2_2003 H2A_2003 0.9700 .
+C2_2003 H2B_2003 0.9700 .
+C3_2003 C8_2003 1.36(2) .
+C3_2003 C4_2003 1.380(19) .
+C4_2003 C5_2003 1.379(18) .
+C4_2003 H4_2003 0.9300 .
+C5_2003 C6_2003 1.37(3) .
+C5_2003 H5_2003 0.9300 .
+C6_2003 C7_2003 1.37(2) .
+C6_2003 H6_2003 0.9300 .
+C7_2003 C8_2003 1.41(2) .
+C7_2003 H7_2003 0.9300 .
+C8_2003 H8_2003 0.9300 .
+C1_2004 C2_2004 1.41(2) .
+C1_2004 H1A_2004 0.9700 .
+C1_2004 H1B_2004 0.9700 .
+C2_2004 C3_2004 1.58(2) .
+C2_2004 H2A_2004 0.9700 .
+C2_2004 H2B_2004 0.9700 .
+C3_2004 C8_2004 1.25(3) .
+C3_2004 C4_2004 1.40(3) .
+C4_2004 C5_2004 1.43(3) .
+C4_2004 H4_2004 0.9300 .
+C5_2004 C6_2004 1.30(3) .
+C5_2004 H5_2004 0.9300 .
+C6_2004 C7_2004 1.24(3) .
+C6_2004 H6_2004 0.9300 .
+C7_2004 C8_2004 1.41(3) .
+C7_2004 H7_2004 0.9300 .
+C8_2004 H8_2004 0.9300 .
+C1_2005 C2_2005 1.527(16) .
+C1_2005 H1A_2005 0.9700 .
+C1_2005 H1B_2005 0.9700 .
+C2_2005 C3_2005 1.52(2) .
+C2_2005 H2A_2005 0.9700 .
+C2_2005 H2B_2005 0.9700 .
+C3_2005 C8_2005 1.33(2) .
+C3_2005 C4_2005 1.40(3) .
+C4_2005 C5_2005 1.39(3) .
+C4_2005 H4_2005 0.9300 .
+C5_2005 C6_2005 1.42(3) .
+C5_2005 H5_2005 0.9300 .
+C6_2005 C7_2005 1.36(2) .
+C6_2005 H6_2005 0.9300 .
+C7_2005 C8_2005 1.32(2) .
+C7_2005 H7_2005 0.9300 .
+C8_2005 H8_2005 0.9300 .
+C1_2006 C2_2006 1.513(16) .
+C1_2006 H1A_2006 0.9700 .
+C1_2006 H1B_2006 0.9700 .
+C2_2006 C3_2006 1.528(17) .
+C2_2006 H2A_2006 0.9700 .
+C2_2006 H2B_2006 0.9700 .
+C3_2006 C4_2006 1.360(19) .
+C3_2006 C8_2006 1.357(19) .
+C4_2006 C5_2006 1.38(2) .
+C4_2006 H4_2006 0.9300 .
+C5_2006 C6_2006 1.34(3) .
+C5_2006 H5_2006 0.9300 .
+C6_2006 C7_2006 1.38(3) .
+C6_2006 H6_2006 0.9300 .
+C7_2006 C8_2006 1.39(2) .
+C7_2006 H7_2006 0.9300 .
+C8_2006 H8_2006 0.9300 .
+C1_2007 C2_2007 1.33(3) .
+C1_2007 H1A_2007 0.9700 .
+C1_2007 H1B_2007 0.9700 .
+C2_2007 C3_2007 1.73(3) .
+C2_2007 H2A_2007 0.9700 .
+C2_2007 H2B_2007 0.9700 .
+C3_2007 C8_2007 1.36(3) .
+C3_2007 C4_2007 1.37(3) .
+C4_2007 C5_2007 1.30(2) .
+C4_2007 H4_2007 0.9300 .
+C5_2007 C6_2007 1.34(2) .
+C5_2007 H5_2007 0.9300 .
+C6_2007 C7_2007 1.34(2) .
+C6_2007 H6_2007 0.9300 .
+C7_2007 C8_2007 1.36(2) .
+C7_2007 H7_2007 0.9300 .
+C8_2007 H8_2007 0.9300 .
+C1_2008 C2_2008 1.510(15) .
+C1_2008 H1A_2008 0.9700 .
+C1_2008 H1B_2008 0.9700 .
+C2_2008 C3_2008 1.505(18) .
+C2_2008 H2A_2008 0.9700 .
+C2_2008 H2B_2008 0.9700 .
+C3_2008 C8_2008 1.372(18) .
+C3_2008 C4_2008 1.389(17) .
+C4_2008 C5_2008 1.391(18) .
+C4_2008 H4_2008 0.9300 .
+C5_2008 C6_2008 1.37(2) .
+C5_2008 H5_2008 0.9300 .
+C6_2008 C7_2008 1.37(2) .
+C6_2008 H6_2008 0.9300 .
+C7_2008 C8_2008 1.37(2) .
+C7_2008 H7_2008 0.9300 .
+C8_2008 H8_2008 0.9300 .
+C1_2009 C2_2009 1.498(15) .
+C1_2009 H1A_2009 0.9700 .
+C1_2009 H1B_2009 0.9700 .
+C2_2009 C3_2009 1.510(17) .
+C2_2009 H2A_2009 0.9700 .
+C2_2009 H2B_2009 0.9700 .
+C3_2009 C4_2009 1.352(19) .
+C3_2009 C8_2009 1.40(2) .
+C4_2009 C5_2009 1.37(3) .
+C4_2009 H4_2009 0.9300 .
+C5_2009 C6_2009 1.38(3) .
+C5_2009 H5_2009 0.9300 .
+C6_2009 C7_2009 1.34(2) .
+C6_2009 H6_2009 0.9300 .
+C7_2009 C8_2009 1.40(2) .
+C7_2009 H7_2009 0.9300 .
+C8_2009 H8_2009 0.9300 .
+C9_2010 C10_2010 1.37(2) .
+C9_2010 C15_2010 1.39(2) .
+C9_2010 H9_2010 0.9300 .
+C10_2010 C11_2010 1.39(2) .
+C10_2010 H10_2010 0.9300 .
+C11_2010 C12_2010 1.37(2) .
+C11_2010 H11_2010 0.9300 .
+C12_2010 C14_2010 1.36(2) .
+C12_2010 C13_2010 1.54(2) .
+C12_2010 H12_2010 0.9300 .
+C13_2010 H13A_2010 0.9600 .
+C13_2010 H13B_2010 0.9600 .
+C13_2010 H13C_2010 0.9600 .
+C14_2010 C15_2010 1.37(2) .
+C14_2010 H14_2010 0.9300 .
+C15_2010 H15_2010 0.9300 .

examples/inorganic_crystal.cif

@@ -0,0 +1,75 @@
+# generated using pymatgen
+data_LiMn2O4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.70118782
+_cell_length_b   8.06767022
+_cell_length_c   9.87795035
+_cell_angle_alpha   114.09949373
+_cell_angle_beta   106.76964054
+_cell_angle_gamma   90.00002135
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiMn2O4
+_chemical_formula_sum   'Li6 Mn12 O24'
+_cell_volume   393.47630577
+_cell_formula_units_Z   6
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_type_symbol
+ _atom_type_oxidation_number
+  Li+  1.0
+  Mn3+  3.0
+  Mn4+  4.0
+  O2-  -2.0
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Li+  Li0  1  0.91714273  0.04131819  0.83347123  1
+  Li+  Li1  1  0.58335526  0.70911487  0.16676469  1
+  Li+  Li2  1  0.08323822  0.95802295  0.16684024  1
+  Li+  Li3  1  0.75056154  0.62548778  0.49989611  1
+  Li+  Li4  1  0.41715766  0.29060308  0.83357001  1
+  Li+  Li5  1  0.25003958  0.37445342  0.50018293  1
+  Mn3+  Mn6  1  0.83358214  0.33306641  0.16680334  1
+  Mn3+  Mn7  1  0.66809993  0.66615172  0.83358383  1
+  Mn3+  Mn8  1  0.16797705  0.66624466  0.83358751  1
+  Mn3+  Mn9  1  0.00039185  0.99958913  0.50013453  1
+  Mn3+  Mn10  1  0.33359680  0.33299799  0.16683103  1
+  Mn3+  Mn11  1  0.50029665  0.99960030  0.50012492  1
+  Mn4+  Mn12  1  0.50070403  0.99972330  0.00020421  1
+  Mn4+  Mn13  1  0.16707531  0.66622817  0.33349613  1
+  Mn4+  Mn14  1  0.00077602  0.49968002  0.00022251  1
+  Mn4+  Mn15  1  0.83417104  0.33282978  0.66685445  1
+  Mn4+  Mn16  1  0.33430183  0.83272152  0.66698147  1
+  Mn4+  Mn17  1  0.66698763  0.16655350  0.33349705  1
+  O2-  O18  1  0.82542226  0.08711994  0.65018107  1
+  O2-  O19  1  0.14258653  0.42877551  0.83357077  1
+  O2-  O20  1  0.50865415  0.24534957  0.01687179  1
+  O2-  O21  1  0.49291906  0.75395612  0.98347559  1
+  O2-  O22  1  0.97542250  0.23692762  0.50009031  1
+  O2-  O23  1  0.35872214  0.09551602  0.16675809  1
+  O2-  O24  1  0.47548904  0.76218014  0.50013846  1
+  O2-  O25  1  0.00871754  0.27056033  0.01682709  1
+  O2-  O26  1  0.30894205  0.57045269  0.16695366  1
+  O2-  O27  1  0.67541170  0.93741069  0.35024778  1
+  O2-  O28  1  0.15852979  0.42048160  0.31679160  1
+  O2-  O29  1  0.32540385  0.06180908  0.65010675  1
+  O2-  O30  1  0.65862057  0.39554984  0.31685382  1
+  O2-  O31  1  0.64264563  0.90368470  0.83363130  1
+  O2-  O32  1  0.99298078  0.72871349  0.98362566  1
+  O2-  O33  1  0.34299453  0.60372501  0.68359964  1
+  O2-  O34  1  0.02584613  0.76221785  0.50030835  1
+  O2-  O35  1  0.17534743  0.91197518  0.35010492  1
+  O2-  O36  1  0.69255997  0.42879261  0.83354118  1
+  O2-  O37  1  0.19251743  0.90360317  0.83355327  1
+  O2-  O38  1  0.85869384  0.57047595  0.16677477  1
+  O2-  O39  1  0.80876520  0.09575025  0.16693826  1
+  O2-  O40  1  0.84299557  0.57868936  0.68355179  1
+  O2-  O41  1  0.52556405  0.23711750  0.50026589  1

examples/metal_cplx.pdb

@@ -0,0 +1,243 @@
+TITLE     7043848_molecule_0_1_6
+REMARK   4      COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
+REMARK 888
+REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
+HETATM    1 Fe1  UNK     0       4.781  17.798   5.309  1.00  1.98          Fe3+
+ANISOU    1 Fe1  UNK     0      246    268    262      0    132      0
+HETATM    2  N2  UNK     0       4.953  17.762   3.418  1.00  2.65           N1-
+ANISOU    2  N2  UNK     0      390    350    260     10    130     40
+HETATM    3  N1  UNK     0       3.512  16.312   4.982  1.00  2.46           N  
+ANISOU    3  N1  UNK     0      250    260    440      0    170     40
+HETATM    4  N4  UNK     0       6.171  19.186   5.425  1.00  3.51           N  
+ANISOU    4  N4  UNK     0      470    450    510    -30    310    -90
+HETATM    5  C7  UNK     0       5.365  18.820   2.668  1.00  2.42           C  
+ANISOU    5  C7  UNK     0      270    390    260     20    120    -10
+HETATM    6  C12 UNK     0       6.032  19.891   3.329  1.00  3.08           C  
+ANISOU    6  C12 UNK     0      320    510    390     90    210      0
+HETATM    7  N3  UNK     0       6.513  19.986   4.632  1.00  4.46           N  
+ANISOU    7  N3  UNK     0      520    720    400    260    150     60
+HETATM    8  C13 UNK     0       6.910  19.549   6.760  1.00  3.30           C  
+ANISOU    8  C13 UNK     0      420    630    300    210    250    100
+HETATM    9  C1  UNK     0       2.707  15.711   5.860  1.00  3.34           C  
+ANISOU    9  C1  UNK     0      460    200    760     70    410     50
+HETATM   10  C14 UNK     0       7.673  18.569   7.310  1.00  2.79           C  
+ANISOU   10  C14 UNK     0      280    500    340   -100    190   -100
+HETATM   11  O1  UNK     0       4.772  16.216   1.692  1.00  6.63           O  
+ANISOU   11  O1  UNK     0     1480    550    280   -220    190    -90
+HETATM   12  C5  UNK     0       3.640  15.794   3.749  1.00  3.19           C  
+ANISOU   12  C5  UNK     0      370    360    330      0     10      0
+HETATM   13  C15 UNK     0       8.274  18.767   8.525  1.00  2.91           C  
+ANISOU   13  C15 UNK     0      240    550    300     50    110    110
+HETATM   14  C8  UNK     0       5.128  18.979   1.304  1.00  3.02           C  
+ANISOU   14  C8  UNK     0      340    490    300     30    120     50
+HETATM   15  C16 UNK     0       8.083  19.993   9.175  1.00  4.18           C  
+ANISOU   15  C16 UNK     0      340    970    280   -230    120   -250
+HETATM   16  C9  UNK     0       5.471  20.152   0.664  1.00  3.81           C  
+ANISOU   16  C9  UNK     0      540    610    340     40    220     50
+HETATM   17  C11 UNK     0       6.403  21.059   2.630  1.00  3.99           C  
+ANISOU   17  C11 UNK     0      460    520    620    -80    310    -30
+HETATM   18  C6  UNK     0       4.513  16.587   2.809  1.00  3.83           C  
+ANISOU   18  C6  UNK     0      580    370    370    -40     80    -30
+HETATM   19  C10 UNK     0       6.098  21.183   1.318  1.00  4.23           C  
+ANISOU   19  C10 UNK     0      690    550    590     30    480    100
+HETATM   20  C17 UNK     0       7.314  20.974   8.581  1.00  4.90           C  
+ANISOU   20  C17 UNK     0      700    440   1020   -100    660   -210
+HETATM   21  C2  UNK     0       1.947  14.568   5.459  1.00  4.66           C  
+ANISOU   21  C2  UNK     0      520    340   1120     60    540    140
+HETATM   22  C18 UNK     0       6.742  20.747   7.360  1.00  4.05           C  
+ANISOU   22  C18 UNK     0      510    600    470    130    250    170
+HETATM   23  C4  UNK     0       2.978  14.690   3.315  1.00  4.66           C  
+ANISOU   23  C4  UNK     0      580    340    630    -50     60    -50
+HETATM   24  C3  UNK     0       2.096  14.097   4.189  1.00  4.97           C  
+ANISOU   24  C3  UNK     0      350    330   1070    -80    180    -60
+HETATM   25  N2  UNK     0       4.609  17.762   7.200  1.00  2.65           N1-
+ANISOU   25  N2  UNK     0      390    350    260     10    130     40
+HETATM   26  N1  UNK     0       6.050  16.312   5.636  1.00  2.46           N  
+ANISOU   26  N1  UNK     0      250    260    440      0    170     40
+HETATM   27  N4  UNK     0       3.391  19.186   5.194  1.00  3.51           N  
+ANISOU   27  N4  UNK     0      470    450    510    -30    310    -90
+HETATM   28  C7  UNK     0       4.197  18.820   7.950  1.00  2.42           C  
+ANISOU   28  C7  UNK     0      270    390    260     20    120    -10
+HETATM   29  C12 UNK     0       3.530  19.891   7.290  1.00  3.08           C  
+ANISOU   29  C12 UNK     0      320    510    390     90    210      0
+HETATM   30  N3  UNK     0       3.049  19.986   5.987  1.00  4.46           N  
+ANISOU   30  N3  UNK     0      520    720    400    260    150     60
+HETATM   31  C13 UNK     0       2.652  19.549   3.859  1.00  3.30           C  
+ANISOU   31  C13 UNK     0      420    630    300    210    250    100
+HETATM   32  C1  UNK     0       6.855  15.711   4.758  1.00  3.34           C  
+ANISOU   32  C1  UNK     0      460    200    760     70    410     50
+HETATM   33  C14 UNK     0       1.889  18.569   3.309  1.00  2.79           C  
+ANISOU   33  C14 UNK     0      280    500    340   -100    190   -100
+HETATM   34  O1  UNK     0       4.790  16.216   8.927  1.00  6.63           O  
+ANISOU   34  O1  UNK     0     1480    550    280   -220    190    -90
+HETATM   35  C5  UNK     0       5.922  15.794   6.869  1.00  3.19           C  
+ANISOU   35  C5  UNK     0      370    360    330      0     10      0
+HETATM   36  C15 UNK     0       1.288  18.767   2.094  1.00  2.91           C  
+ANISOU   36  C15 UNK     0      240    550    300     50    110    110
+HETATM   37  C8  UNK     0       4.434  18.979   9.315  1.00  3.02           C  
+ANISOU   37  C8  UNK     0      340    490    300     30    120     50
+HETATM   38  C16 UNK     0       1.479  19.993   1.443  1.00  4.18           C  
+ANISOU   38  C16 UNK     0      340    970    280   -230    120   -250
+HETATM   39  C9  UNK     0       4.091  20.152   9.955  1.00  3.81           C  
+ANISOU   39  C9  UNK     0      540    610    340     40    220     50
+HETATM   40  C11 UNK     0       3.159  21.059   7.988  1.00  3.99           C  
+ANISOU   40  C11 UNK     0      460    520    620    -80    310    -30
+HETATM   41  C6  UNK     0       5.049  16.587   7.810  1.00  3.83           C  
+ANISOU   41  C6  UNK     0      580    370    370    -40     80    -30
+HETATM   42  C10 UNK     0       3.464  21.183   9.301  1.00  4.23           C  
+ANISOU   42  C10 UNK     0      690    550    590     30    480    100
+HETATM   43  C17 UNK     0       2.248  20.974   2.038  1.00  4.90           C  
+ANISOU   43  C17 UNK     0      700    440   1020   -100    660   -210
+HETATM   44  C2  UNK     0       7.615  14.568   5.160  1.00  4.66           C  
+ANISOU   44  C2  UNK     0      520    340   1120     60    540    140
+HETATM   45  C18 UNK     0       2.820  20.747   3.259  1.00  4.05           C  
+ANISOU   45  C18 UNK     0      510    600    470    130    250    170
+HETATM   46  C4  UNK     0       6.584  14.690   7.303  1.00  4.66           C  
+ANISOU   46  C4  UNK     0      580    340    630    -50     60    -50
+HETATM   47  C3  UNK     0       7.466  14.097   6.430  1.00  4.97           C  
+ANISOU   47  C3  UNK     0      350    330   1070    -80    180    -60
+HETATM   48  H1  UNK     0       2.640  16.034   6.729  1.00  4.03           H  
+HETATM   49  H14 UNK     0       7.789  17.763   6.859  1.00  3.32           H  
+HETATM   50  H15 UNK     0       8.795  18.100   8.910  1.00  3.47           H  
+HETATM   51  H8  UNK     0       4.734  18.289   0.821  1.00  3.63           H  
+HETATM   52  H16 UNK     0       8.474  20.147  10.006  1.00  5.05           H  
+HETATM   53  H9  UNK     0       5.272  20.247  -0.240  1.00  4.58           H  
+HETATM   54  H11 UNK     0       6.856  21.741   3.071  1.00  4.82           H  
+HETATM   55  H10 UNK     0       6.313  21.965   0.861  1.00  5.05           H  
+HETATM   56  H17 UNK     0       7.184  21.788   9.011  1.00  5.84           H  
+HETATM   57  H2  UNK     0       1.361  14.154   6.052  1.00  5.61           H  
+HETATM   58  H18 UNK     0       6.242  21.411   6.945  1.00  4.90           H  
+HETATM   59  H4  UNK     0       3.116  14.347   2.461  1.00  5.61           H  
+HETATM   60  H3  UNK     0       1.595  13.366   3.909  1.00  5.92           H  
+HETATM   61  H1  UNK     0       6.922  16.034   3.889  1.00  4.03           H  
+HETATM   62  H14 UNK     0       1.773  17.763   3.759  1.00  3.32           H  
+HETATM   63  H15 UNK     0       0.767  18.100   1.708  1.00  3.47           H  
+HETATM   64  H8  UNK     0       4.828  18.289   9.798  1.00  3.63           H  
+HETATM   65  H16 UNK     0       1.088  20.147   0.613  1.00  5.05           H  
+HETATM   66  H9  UNK     0       4.290  20.247  10.859  1.00  4.58           H  
+HETATM   67  H11 UNK     0       2.706  21.741   7.548  1.00  4.82           H  
+HETATM   68  H10 UNK     0       3.249  21.965   9.758  1.00  5.05           H  
+HETATM   69  H17 UNK     0       2.378  21.788   1.608  1.00  5.84           H  
+HETATM   70  H2  UNK     0       8.201  14.154   4.567  1.00  5.61           H  
+HETATM   71  H18 UNK     0       3.320  21.411   3.673  1.00  4.90           H  
+HETATM   72  H4  UNK     0       6.446  14.347   8.157  1.00  5.61           H  
+HETATM   73  H3  UNK     0       7.967  13.366   6.709  1.00  5.92           H  
+CONECT    1    2   25    4   27
+CONECT    1   26    3
+CONECT    2    1    5   18
+CONECT    3    1    9   12
+CONECT    3   12
+CONECT    4    1    7    8
+CONECT    4    7
+CONECT    5    2   14    6
+CONECT    5   14
+CONECT    6    5    7   17
+CONECT    6   17
+CONECT    7    4    6
+CONECT    7    4
+CONECT    8    4   22   10
+CONECT    8   22
+CONECT    9    3   48   21
+CONECT    9   21
+CONECT   48    9
+CONECT   10    8   49   13
+CONECT   10   13
+CONECT   49   10
+CONECT   11   18
+CONECT   11   18
+CONECT   12    3   23   18
+CONECT   12    3
+CONECT   13   10   50   15
+CONECT   13   10
+CONECT   50   13
+CONECT   14    5   51   16
+CONECT   14    5
+CONECT   51   14
+CONECT   15   13   52   20
+CONECT   15   20
+CONECT   52   15
+CONECT   16   14   53   19
+CONECT   16   19
+CONECT   53   16
+CONECT   17    6   54   19
+CONECT   17    6
+CONECT   54   17
+CONECT   18    2   11   12
+CONECT   18   11
+CONECT   19   16   17   55
+CONECT   19   16
+CONECT   55   19
+CONECT   20   15   56   22
+CONECT   20   15
+CONECT   56   20
+CONECT   21    9   57   24
+CONECT   21    9
+CONECT   57   21
+CONECT   22    8   20   58
+CONECT   22    8
+CONECT   58   22
+CONECT   23   12   59   24
+CONECT   23   24
+CONECT   59   23
+CONECT   24   21   23   60
+CONECT   24   23
+CONECT   60   24
+CONECT   25    1   28   41
+CONECT   26    1   32   35
+CONECT   26   35
+CONECT   27    1   30   31
+CONECT   27   30
+CONECT   28   25   37   29
+CONECT   28   37
+CONECT   29   28   30   40
+CONECT   29   40
+CONECT   30   27   29
+CONECT   30   27
+CONECT   31   27   45   33
+CONECT   31   45
+CONECT   32   26   61   44
+CONECT   32   44
+CONECT   61   32
+CONECT   33   31   62   36
+CONECT   33   36
+CONECT   62   33
+CONECT   34   41
+CONECT   34   41
+CONECT   35   26   46   41
+CONECT   35   26
+CONECT   36   33   63   38
+CONECT   36   33
+CONECT   63   36
+CONECT   37   28   64   39
+CONECT   37   28
+CONECT   64   37
+CONECT   38   36   65   43
+CONECT   38   43
+CONECT   65   38
+CONECT   39   37   66   42
+CONECT   39   42
+CONECT   66   39
+CONECT   40   29   67   42
+CONECT   40   29
+CONECT   67   40
+CONECT   41   25   34   35
+CONECT   41   34
+CONECT   42   39   40   68
+CONECT   42   39
+CONECT   68   42
+CONECT   43   38   69   45
+CONECT   43   38
+CONECT   69   43
+CONECT   44   32   70   47
+CONECT   44   32
+CONECT   70   44
+CONECT   45   31   43   71
+CONECT   45   31
+CONECT   71   45
+CONECT   46   35   72   47
+CONECT   46   47
+CONECT   72   46
+CONECT   47   44   46   73
+CONECT   47   46
+CONECT   73   47
+END   

examples/organic_molecular_crystal.cif

@@ -0,0 +1,257 @@
+data_image0
+_chemical_formula_structural       SO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOHSO2NC2H2C3HCHCHCH2C2HBrC2HCOH
+_chemical_formula_sum              "S8 O24 N8 C104 H80 Br8"
+_cell_length_a       13.423146423109205
+_cell_length_b       13.423146423109205
+_cell_length_c       13.6638898495986
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  S   S1        1.0  0.9275461529470431  0.8155896023122877  0.2941211283258369  1.0000
+  O   O1        1.0  0.9372220992434028  0.9265573250362035  0.2881057270882305  1.0000
+  O   O2        1.0  0.7938257294941448  0.613458320160412  0.3325817036686815  1.0000
+  N   N1        1.0  0.7094294676765264  0.6315815144358788  0.3643853618085062  1.0000
+  C   C1        1.0  0.04722194744393815  0.7664571194860146  0.3324408693324965  1.0000
+  C   C2        1.0  0.8637010100550786  0.7901090817201828  0.41480828284433924  1.0000
+  H   H1        1.0  0.8828132168696473  0.713926921711797  0.4356050026060773  1.0000
+  H   H2        1.0  0.8990216567280933  0.8438518355897033  0.4644104859507723  1.0000
+  C   C3        1.0  0.7547742291758802  0.8091132478236331  0.40549736222237937  1.0000
+  C   C4        1.0  0.6823975071369104  0.7367685032901754  0.38218155259699743  1.0000
+  C   C5        1.0  0.5812093405094393  0.7596978068934275  0.37558287238095706  1.0000
+  H   H3        1.0  0.5289766916653209  0.7000637700023311  0.35916711510461696  1.0000
+  C   C6        1.0  0.5496372088965512  0.8573060172331419  0.3891811661042275  1.0000
+  H   H4        1.0  0.4709107389129744  0.8756720552830178  0.3825211764085389  1.0000
+  C   C7        1.0  0.6195186980453679  0.9309846509461215  0.4114651541949892  1.0000
+  H   H5        1.0  0.5957249701097564  0.007785244103282407  0.4223759572337825  1.0000
+  C   C8        1.0  0.7199004905916212  0.9066603112226315  0.4202079011847202  1.0000
+  H   H6        1.0  0.7741686341527089  0.9642133552690426  0.4380555929366669  1.0000
+  H   H7        1.0  0.10728745316766286  0.9129321031479888  0.35471103015530164  1.0000
+  C   C9        1.0  0.15729100969569187  0.6271254223041515  0.3583665559774094  1.0000
+  C   C10       1.0  0.0639946379748706  0.66374801042789  0.33171135136525254  1.0000
+  H   H8        1.0  0.004899415930414541  0.6122306354425116  0.31063325530424696  1.0000
+  Br  Br1       1.0  0.3599752297084762  0.6443068017173645  0.42009103215509896  1.0000
+  C   C11       1.0  0.12256687007673928  0.8331621497102379  0.3571832339149155  1.0000
+  C   C12       1.0  0.21619123110409633  0.7968984767016225  0.38363901688186314  1.0000
+  H   H9        1.0  0.276002226249074  0.8478692462897375  0.40328266801719487  1.0000
+  C   C13       1.0  0.23232330779138866  0.694247403522436  0.3842252287422828  1.0000
+  O   O3        1.0  0.645815613938436  0.5678074831662694  0.38140471043720314  1.0000
+  H   H10       1.0  0.17175608640296902  0.5473527460604474  0.3585904002479444  1.0000
+  S   S2        1.0  0.8155896023122877  0.07245384705295688  0.7058790442100105  1.0000
+  O   O4        1.0  0.9265573250362035  0.06277790075659728  0.7118944454476168  1.0000
+  O   O5        1.0  0.613458320160412  0.20617427050585538  0.6674184688671658  1.0000
+  N   N2        1.0  0.6315815144358788  0.29057053232347374  0.6356148107273412  1.0000
+  C   C14       1.0  0.7664571194860146  0.9527780525560618  0.6675593032033508  1.0000
+  C   C15       1.0  0.7901090817201828  0.1362989899449214  0.5851918896915079  1.0000
+  H   H11       1.0  0.713926921711797  0.11718678313035269  0.56439516992977  1.0000
+  H   H12       1.0  0.8438518355897033  0.1009783432719068  0.5355896865850751  1.0000
+  C   C16       1.0  0.8091132478236331  0.2452257708241198  0.5945028103134679  1.0000
+  C   C17       1.0  0.7367685032901754  0.31760249286308967  0.6178186199388498  1.0000
+  C   C18       1.0  0.7596978068934275  0.4187906594905607  0.6244173001548903  1.0000
+  H   H13       1.0  0.7000637700023311  0.47102330833467915  0.6408330574312303  1.0000
+  C   C19       1.0  0.8573060172331419  0.45036279110344885  0.6108190064316199  1.0000
+  H   H14       1.0  0.8756720552830178  0.5290892610870257  0.6174789961273085  1.0000
+  C   C20       1.0  0.9309846509461215  0.38048130195463215  0.5885350183408582  1.0000
+  H   H15       1.0  0.007785244103282407  0.40427502989024366  0.5776242153020649  1.0000
+  C   C21       1.0  0.9066603112226315  0.2800995094083789  0.5797922713511272  1.0000
+  H   H16       1.0  0.9642133552690426  0.22583136584729124  0.5619445795991804  1.0000
+  H   H17       1.0  0.9129321031479888  0.8927125468323371  0.6452891423805457  1.0000
+  C   C22       1.0  0.6271254223041515  0.8427089903043081  0.6416336165584379  1.0000
+  C   C23       1.0  0.66374801042789  0.9360053620251294  0.6682888211705948  1.0000
+  H   H18       1.0  0.6122306354425116  0.9951005840695855  0.6893669172316004  1.0000
+  Br  Br2       1.0  0.6443068017173645  0.6400247702915238  0.5799091403807484  1.0000
+  C   C24       1.0  0.8331621497102379  0.877433129923261  0.6428169386209319  1.0000
+  C   C25       1.0  0.7968984767016225  0.7838087688959037  0.6163611556539842  1.0000
+  H   H19       1.0  0.8478692462897375  0.723997773750926  0.5967175045186525  1.0000
+  C   C26       1.0  0.694247403522436  0.7676766922086116  0.6157749437935646  1.0000
+  O   O6        1.0  0.5678074831662694  0.35418438606156416  0.6185954620986442  1.0000
+  H   H20       1.0  0.5473527460604474  0.828243913597031  0.6414097722879029  1.0000
+  S   S3        1.0  0.07245384705295688  0.18441039768771228  0.2941211283258369  1.0000
+  O   O7        1.0  0.06277790075659728  0.07344267496379653  0.2881057270882305  1.0000
+  O   O8        1.0  0.20617427050585538  0.386541679839588  0.3325817036686815  1.0000
+  N   N3        1.0  0.29057053232347374  0.36841848556412116  0.3643853618085062  1.0000
+  C   C27       1.0  0.9527780525560618  0.23354288051398545  0.3324408693324965  1.0000
+  C   C28       1.0  0.1362989899449214  0.2098909182798172  0.41480828284433924  1.0000
+  H   H21       1.0  0.11718678313035269  0.28607307828820305  0.4356050026060773  1.0000
+  H   H22       1.0  0.1009783432719068  0.15614816441029666  0.4644104859507723  1.0000
+  C   C29       1.0  0.2452257708241198  0.1908867521763669  0.40549736222237937  1.0000
+  C   C30       1.0  0.31760249286308967  0.2632314967098247  0.38218155259699743  1.0000
+  C   C31       1.0  0.4187906594905607  0.24030219310657253  0.37558287238095706  1.0000
+  H   H23       1.0  0.47102330833467915  0.29993622999766906  0.35916711510461696  1.0000
+  C   C32       1.0  0.45036279110344885  0.14269398276685819  0.3891811661042275  1.0000
+  H   H24       1.0  0.5290892610870257  0.12432794471698216  0.3825211764085389  1.0000
+  C   C33       1.0  0.38048130195463215  0.06901534905387852  0.4114651541949892  1.0000
+  H   H25       1.0  0.40427502989024366  0.9922147558967178  0.4223759572337825  1.0000
+  C   C34       1.0  0.2800995094083789  0.09333968877736865  0.4202079011847202  1.0000
+  H   H26       1.0  0.22583136584729124  0.0357866447309575  0.4380555929366669  1.0000
+  H   H27       1.0  0.8927125468323371  0.08706789685201123  0.35471103015530164  1.0000
+  C   C35       1.0  0.8427089903043081  0.3728745776958487  0.3583665559774094  1.0000
+  C   C36       1.0  0.9360053620251294  0.33625198957211  0.33171135136525254  1.0000
+  H   H28       1.0  0.9951005840695855  0.3877693645574885  0.31063325530424696  1.0000
+  Br  Br3       1.0  0.6400247702915238  0.3556931982826356  0.42009103215509896  1.0000
+  C   C37       1.0  0.877433129923261  0.16683785028976206  0.3571832339149155  1.0000
+  C   C38       1.0  0.7838087688959037  0.2031015232983776  0.38363901688186314  1.0000
+  H   H29       1.0  0.723997773750926  0.15213075371026252  0.40328266801719487  1.0000
+  C   C39       1.0  0.7676766922086116  0.3057525964775641  0.3842252287422828  1.0000
+  O   O9        1.0  0.35418438606156416  0.4321925168337306  0.38140471043720314  1.0000
+  H   H30       1.0  0.828243913597031  0.4526472539395527  0.3585904002479444  1.0000
+  S   S4        1.0  0.18441039768771228  0.9275461529470431  0.7058790442100105  1.0000
+  O   O10       1.0  0.07344267496379653  0.9372220992434028  0.7118944454476168  1.0000
+  O   O11       1.0  0.386541679839588  0.7938257294941448  0.6674184688671658  1.0000
+  N   N4        1.0  0.36841848556412116  0.7094294676765264  0.6356148107273412  1.0000
+  C   C40       1.0  0.23354288051398545  0.04722194744393815  0.6675593032033508  1.0000
+  C   C41       1.0  0.2098909182798172  0.8637010100550786  0.5851918896915079  1.0000
+  H   H31       1.0  0.28607307828820305  0.8828132168696473  0.56439516992977  1.0000
+  H   H32       1.0  0.15614816441029666  0.8990216567280933  0.5355896865850751  1.0000
+  C   C42       1.0  0.1908867521763669  0.7547742291758802  0.5945028103134679  1.0000
+  C   C43       1.0  0.2632314967098247  0.6823975071369104  0.6178186199388498  1.0000
+  C   C44       1.0  0.24030219310657253  0.5812093405094393  0.6244173001548903  1.0000
+  H   H33       1.0  0.29993622999766906  0.5289766916653209  0.6408330574312303  1.0000
+  C   C45       1.0  0.14269398276685819  0.5496372088965512  0.6108190064316199  1.0000
+  H   H34       1.0  0.12432794471698216  0.4709107389129744  0.6174789961273085  1.0000
+  C   C46       1.0  0.06901534905387852  0.6195186980453679  0.5885350183408582  1.0000
+  H   H35       1.0  0.9922147558967178  0.5957249701097564  0.5776242153020649  1.0000
+  C   C47       1.0  0.09333968877736865  0.7199004905916212  0.5797922713511272  1.0000
+  H   H36       1.0  0.0357866447309575  0.7741686341527089  0.5619445795991804  1.0000
+  H   H37       1.0  0.08706789685201123  0.10728745316766286  0.6452891423805457  1.0000
+  C   C48       1.0  0.3728745776958487  0.15729100969569187  0.6416336165584379  1.0000
+  C   C49       1.0  0.33625198957211  0.0639946379748706  0.6682888211705948  1.0000
+  H   H38       1.0  0.3877693645574885  0.004899415930414541  0.6893669172316004  1.0000
+  Br  Br4       1.0  0.3556931982826356  0.3599752297084762  0.5799091403807484  1.0000
+  C   C50       1.0  0.16683785028976206  0.12256687007673928  0.6428169386209319  1.0000
+  C   C51       1.0  0.2031015232983776  0.21619123110409633  0.6163611556539842  1.0000
+  H   H39       1.0  0.15213075371026252  0.276002226249074  0.5967175045186525  1.0000
+  C   C52       1.0  0.3057525964775641  0.23232330779138866  0.6157749437935646  1.0000
+  O   O12       1.0  0.4321925168337306  0.645815613938436  0.6185954620986442  1.0000
+  H   H40       1.0  0.4526472539395527  0.17175608640296902  0.6414097722879029  1.0000
+  S   S5        1.0  0.427546152947043  0.6844103976877124  0.2058790442100104  1.0000
+  O   O13       1.0  0.43722209924340266  0.5734426749637965  0.21189444544761685  1.0000
+  O   O14       1.0  0.29382572949414465  0.886541679839588  0.1674184688671658  1.0000
+  N   N5        1.0  0.2094294676765263  0.8684184855641212  0.1356148107273411  1.0000
+  C   C53       1.0  0.5472219474439382  0.7335428805139854  0.16755930320335088  1.0000
+  C   C54       1.0  0.3637010100550786  0.7098909182798173  0.08519188969150808  1.0000
+  H   H41       1.0  0.38281321686964725  0.786073078288203  0.06439516992977005  1.0000
+  H   H42       1.0  0.39902165672809314  0.6561481644102967  0.03558968658507505  1.0000
+  C   C55       1.0  0.25477422917588033  0.6908867521763669  0.09450281031346801  1.0000
+  C   C56       1.0  0.1823975071369104  0.7632314967098247  0.11781861993884989  1.0000
+  C   C57       1.0  0.08120934050943918  0.7403021931065726  0.12441730015489026  1.0000
+  H   H43       1.0  0.02897669166532091  0.799936229997669  0.14083305743123042  1.0000
+  C   C58       1.0  0.04963720889655133  0.6426939827668582  0.1108190064316199  1.0000
+  H   H44       1.0  0.9709107389129743  0.6243279447169823  0.1174789961273085  1.0000
+  C   C59       1.0  0.11951869804536797  0.5690153490538785  0.0885350183408582  1.0000
+  H   H45       1.0  0.09572497010975622  0.4922147558967178  0.07762421530206486  1.0000
+  C   C60       1.0  0.2199004905916211  0.5933396887773688  0.07979227135112721  1.0000
+  H   H46       1.0  0.27416863415270876  0.5357866447309575  0.061944579599180476  1.0000
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+  C   C61       1.0  0.6572910096956919  0.8728745776958486  0.14163361655843795  1.0000
+  C   C62       1.0  0.5639946379748706  0.83625198957211  0.16828882117059485  1.0000
+  H   H48       1.0  0.5048994159304145  0.8877693645574886  0.18936691723160043  1.0000
+  Br  Br5       1.0  0.8599752297084763  0.8556931982826356  0.07990914038074841  1.0000
+  C   C63       1.0  0.6225668700767392  0.6668378502897622  0.14281693862093187  1.0000
+  C   C64       1.0  0.7161912311040964  0.7031015232983776  0.11636115565398424  1.0000
+  H   H49       1.0  0.776002226249074  0.6521307537102625  0.09671750451865246  1.0000
+  C   C65       1.0  0.7323233077913884  0.8057525964775641  0.11577494379356457  1.0000
+  O   O15       1.0  0.1458156139384359  0.9321925168337307  0.11859546209864419  1.0000
+  H   H50       1.0  0.671756086402969  0.9526472539395526  0.1414097722879029  1.0000
+  S   S6        1.0  0.3155896023122877  0.427546152947043  0.7941211283258368  1.0000
+  O   O16       1.0  0.4265573250362036  0.43722209924340266  0.7881057270882305  1.0000
+  O   O17       1.0  0.11345832016041202  0.29382572949414465  0.8325817036686816  1.0000
+  N   N6        1.0  0.13158151443587895  0.2094294676765263  0.8643853618085062  1.0000
+  C   C66       1.0  0.2664571194860146  0.5472219474439382  0.8324408693324965  1.0000
+  C   C67       1.0  0.29010908172018285  0.3637010100550786  0.9148082828443393  1.0000
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+  H   H52       1.0  0.34385183558970334  0.39902165672809314  0.9644104859507722  1.0000
+  C   C68       1.0  0.30911324782363314  0.25477422917588033  0.9054973622223793  1.0000
+  C   C69       1.0  0.2367685032901754  0.1823975071369104  0.8821815525969975  1.0000
+  C   C70       1.0  0.25969780689342753  0.08120934050943918  0.875582872380957  1.0000
+  H   H53       1.0  0.2000637700023309  0.02897669166532091  0.859167115104617  1.0000
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+  C   C73       1.0  0.4066603112226313  0.2199004905916211  0.9202079011847202  1.0000
+  H   H56       1.0  0.4642133552690426  0.27416863415270876  0.9380555929366668  1.0000
+  H   H57       1.0  0.41293210314798895  0.6072874531676629  0.8547110301553016  1.0000
+  C   C74       1.0  0.12712542230415136  0.6572910096956919  0.8583665559774093  1.0000
+  C   C75       1.0  0.1637480104278901  0.5639946379748706  0.8317113513652525  1.0000
+  H   H58       1.0  0.11223063544251156  0.5048994159304145  0.8106332553042469  1.0000
+  Br  Br6       1.0  0.14430680171736432  0.8599752297084763  0.9200910321550989  1.0000
+  C   C76       1.0  0.33316214971023794  0.6225668700767392  0.8571832339149155  1.0000
+  C   C77       1.0  0.2968984767016223  0.7161912311040964  0.8836390168818631  1.0000
+  H   H59       1.0  0.3478692462897375  0.776002226249074  0.9032826680171948  1.0000
+  C   C78       1.0  0.194247403522436  0.7323233077913884  0.8842252287422828  1.0000
+  O   O18       1.0  0.06780748316626939  0.1458156139384359  0.8814047104372031  1.0000
+  H   H60       1.0  0.04735274606044726  0.671756086402969  0.8585904002479444  1.0000
+  S   S7        1.0  0.5724538470529569  0.3155896023122877  0.2058790442100104  1.0000
+  O   O19       1.0  0.5627779007565973  0.4265573250362036  0.21189444544761685  1.0000
+  O   O20       1.0  0.7061742705058554  0.11345832016041202  0.1674184688671658  1.0000
+  N   N7        1.0  0.7905705323234737  0.13158151443587895  0.1356148107273411  1.0000
+  C   C79       1.0  0.45277805255606185  0.2664571194860146  0.16755930320335088  1.0000
+  C   C80       1.0  0.6362989899449214  0.29010908172018285  0.08519188969150808  1.0000
+  H   H61       1.0  0.6171867831303527  0.21392692171179695  0.06439516992977005  1.0000
+  H   H62       1.0  0.6009783432719068  0.34385183558970334  0.03558968658507505  1.0000
+  C   C81       1.0  0.7452257708241198  0.30911324782363314  0.09450281031346801  1.0000
+  C   C82       1.0  0.8176024928630897  0.2367685032901754  0.11781861993884989  1.0000
+  C   C83       1.0  0.9187906594905607  0.25969780689342753  0.12441730015489026  1.0000
+  H   H63       1.0  0.9710233083346791  0.2000637700023309  0.14083305743123042  1.0000
+  C   C84       1.0  0.9503627911034489  0.3573060172331419  0.1108190064316199  1.0000
+  H   H64       1.0  0.029089261087025697  0.37567205528301795  0.1174789961273085  1.0000
+  C   C85       1.0  0.8804813019546321  0.4309846509461215  0.0885350183408582  1.0000
+  H   H65       1.0  0.9042750298902437  0.5077852441032822  0.07762421530206486  1.0000
+  C   C86       1.0  0.7800995094083789  0.4066603112226313  0.07979227135112721  1.0000
+  H   H66       1.0  0.7258313658472912  0.4642133552690426  0.061944579599180476  1.0000
+  H   H67       1.0  0.39271254683233714  0.41293210314798895  0.1452891423805457  1.0000
+  C   C87       1.0  0.3427089903043081  0.12712542230415136  0.14163361655843795  1.0000
+  C   C88       1.0  0.43600536202512946  0.1637480104278901  0.16828882117059485  1.0000
+  H   H68       1.0  0.49510058406958546  0.11223063544251156  0.18936691723160043  1.0000
+  Br  Br7       1.0  0.14002477029152383  0.14430680171736432  0.07990914038074841  1.0000
+  C   C89       1.0  0.377433129923261  0.33316214971023794  0.14281693862093187  1.0000
+  C   C90       1.0  0.2838087688959037  0.2968984767016223  0.11636115565398424  1.0000
+  H   H69       1.0  0.22399777375092603  0.3478692462897375  0.09671750451865246  1.0000
+  C   C91       1.0  0.26767669220861157  0.194247403522436  0.11577494379356457  1.0000
+  O   O21       1.0  0.8541843860615641  0.06780748316626939  0.11859546209864419  1.0000
+  H   H70       1.0  0.32824391359703103  0.04735274606044726  0.1414097722879029  1.0000
+  S   S8        1.0  0.6844103976877124  0.5724538470529569  0.7941211283258368  1.0000
+  O   O22       1.0  0.5734426749637965  0.5627779007565973  0.7881057270882305  1.0000
+  O   O23       1.0  0.886541679839588  0.7061742705058554  0.8325817036686816  1.0000
+  N   N8        1.0  0.8684184855641212  0.7905705323234737  0.8643853618085062  1.0000
+  C   C92       1.0  0.7335428805139854  0.45277805255606185  0.8324408693324965  1.0000
+  C   C93       1.0  0.7098909182798173  0.6362989899449214  0.9148082828443393  1.0000
+  H   H71       1.0  0.786073078288203  0.6171867831303527  0.9356050026060773  1.0000
+  H   H72       1.0  0.6561481644102967  0.6009783432719068  0.9644104859507722  1.0000
+  C   C94       1.0  0.6908867521763669  0.7452257708241198  0.9054973622223793  1.0000
+  C   C95       1.0  0.7632314967098247  0.8176024928630897  0.8821815525969975  1.0000
+  C   C96       1.0  0.7403021931065726  0.9187906594905607  0.875582872380957  1.0000
+  H   H73       1.0  0.799936229997669  0.9710233083346791  0.859167115104617  1.0000
+  C   C97       1.0  0.6426939827668582  0.9503627911034489  0.8891811661042275  1.0000
+  H   H74       1.0  0.6243279447169823  0.029089261087025697  0.8825211764085389  1.0000
+  C   C98       1.0  0.5690153490538785  0.8804813019546321  0.9114651541949892  1.0000
+  H   H75       1.0  0.4922147558967178  0.9042750298902437  0.9223759572337825  1.0000
+  C   C99       1.0  0.5933396887773688  0.7800995094083789  0.9202079011847202  1.0000
+  H   H76       1.0  0.5357866447309575  0.7258313658472912  0.9380555929366668  1.0000
+  H   H77       1.0  0.5870678968520112  0.39271254683233714  0.8547110301553016  1.0000
+  C   C100      1.0  0.8728745776958486  0.3427089903043081  0.8583665559774093  1.0000
+  C   C101      1.0  0.83625198957211  0.43600536202512946  0.8317113513652525  1.0000
+  H   H78       1.0  0.8877693645574886  0.49510058406958546  0.8106332553042469  1.0000
+  Br  Br8       1.0  0.8556931982826356  0.14002477029152383  0.9200910321550989  1.0000
+  C   C102      1.0  0.6668378502897622  0.377433129923261  0.8571832339149155  1.0000
+  C   C103      1.0  0.7031015232983776  0.2838087688959037  0.8836390168818631  1.0000
+  H   H79       1.0  0.6521307537102625  0.22399777375092603  0.9032826680171948  1.0000
+  C   C104      1.0  0.8057525964775641  0.26767669220861157  0.8842252287422828  1.0000
+  O   O24       1.0  0.9321925168337307  0.8541843860615641  0.8814047104372031  1.0000
+  H   H80       1.0  0.9526472539395526  0.32824391359703103  0.8585904002479444  1.0000

examples/protein.pdb

@@ -0,0 +1,755 @@
+CRYST1   27.285   19.353   21.501  90.00  90.00  90.00 P 1
+MODEL     1
+ATOM      1    N ILE     1       4.769   7.706  15.234  1.00  1.36           N  
+ATOM      2   CA ILE     1       5.318   7.181  13.957  1.00  0.28           C  
+ATOM      3    C ILE     1       6.145   8.241  13.237  1.00  0.30           C  
+ATOM      4    O ILE     1       5.612   9.248  12.771  1.00  0.55           O  
+ATOM      5   CB ILE     1       4.190   6.704  13.019  1.00  1.48           C  
+ATOM      6  CG1 ILE     1       3.351   5.624  13.706  1.00  1.64           C  
+ATOM      7  CG2 ILE     1       4.770   6.184  11.711  1.00  2.51           C  
+ATOM      8  CD1 ILE     1       2.117   5.224  12.922  1.00  2.53           C  
+ATOM      9   H1 ILE     1       4.128   8.502  15.046  1.00  1.90           H  
+ATOM     10   H2 ILE     1       5.541   8.033  15.848  1.00  1.95           H  
+ATOM     11   H3 ILE     1       4.242   6.959  15.730  1.00  1.91           H  
+ATOM     12   HA ILE     1       5.954   6.336  14.182  1.00  1.02           H  
+ATOM     13   HB ILE     1       3.559   7.550  12.792  1.00  2.12           H  
+ATOM     14 HG12 ILE     1       3.955   4.739  13.841  1.00  1.76           H  
+ATOM     15 HG13 ILE     1       3.030   5.986  14.671  1.00  1.90           H  
+ATOM     16 HG21 ILE     1       3.968   5.865  11.062  1.00  3.01           H  
+ATOM     17 HG22 ILE     1       5.423   5.348  11.913  1.00  2.95           H  
+ATOM     18 HG23 ILE     1       5.332   6.970  11.228  1.00  2.97           H  
+ATOM     19 HD11 ILE     1       2.412   4.823  11.966  1.00  2.80           H  
+ATOM     20 HD12 ILE     1       1.491   6.092  12.771  1.00  3.03           H  
+ATOM     21 HD13 ILE     1       1.567   4.476  13.474  1.00  3.02           H  
+ATOM     22    N LYS     2       7.451   8.007  13.152  1.00  0.08           N  
+ATOM     23   CA LYS     2       8.350   8.942  12.484  1.00  0.07           C  
+ATOM     24    C LYS     2       8.153   8.903  10.970  1.00  0.08           C  
+ATOM     25    O LYS     2       8.090   7.830  10.369  1.00  0.09           O  
+ATOM     26   CB LYS     2       9.812   8.619  12.813  1.00  0.08           C  
+ATOM     27   CG LYS     2      10.200   8.880  14.260  1.00  0.11           C  
+ATOM     28   CD LYS     2      11.632   8.440  14.552  1.00  0.12           C  
+ATOM     29   CE LYS     2      11.713   6.946  14.820  1.00  0.62           C  
+ATOM     30   NZ LYS     2      11.445   6.137  13.600  1.00  1.15           N  
+ATOM     31    H LYS     2       7.818   7.190  13.548  1.00  0.19           H  
+ATOM     32   HA LYS     2       8.121   9.935  12.839  1.00  0.09           H  
+ATOM     33  HB2 LYS     2       9.996   7.577  12.597  1.00  0.10           H  
+ATOM     34  HB3 LYS     2      10.448   9.221  12.180  1.00  0.10           H  
+ATOM     35  HG2 LYS     2      10.113   9.939  14.459  1.00  0.13           H  
+ATOM     36  HG3 LYS     2       9.528   8.334  14.905  1.00  0.12           H  
+ATOM     37  HD2 LYS     2      12.262   8.678  13.700  1.00  0.56           H  
+ATOM     38  HD3 LYS     2      11.990   8.972  15.421  1.00  0.49           H  
+ATOM     39  HE2 LYS     2      12.703   6.714  15.183  1.00  1.15           H  
+ATOM     40  HE3 LYS     2      10.987   6.690  15.578  1.00  1.06           H  
+ATOM     41  HZ1 LYS     2      12.140   6.362  12.860  1.00  1.67           H  
+ATOM     42  HZ2 LYS     2      10.492   6.339  13.240  1.00  1.71           H  
+ATOM     43  HZ3 LYS     2      11.510   5.123  13.823  1.00  1.58           H  
+ATOM     44    N LYS     3       8.050  10.080  10.364  1.00  0.08           N  
+ATOM     45   CA LYS     3       7.886  10.189   8.922  1.00  0.09           C  
+ATOM     46    C LYS     3       9.237  10.505   8.308  1.00  0.06           C  
+ATOM     47    O LYS     3       9.838   9.674   7.627  1.00  0.07           O  
+ATOM     48   CB LYS     3       6.873  11.280   8.573  1.00  0.12           C  
+ATOM     49   CG LYS     3       5.495  11.049   9.176  1.00  0.17           C  
+ATOM     50   CD LYS     3       4.537  12.181   8.840  1.00  0.70           C  
+ATOM     51   CE LYS     3       4.204  12.213   7.356  1.00  1.36           C  
+ATOM     52   NZ LYS     3       3.564  10.947   6.902  1.00  2.00           N  
+ATOM     53    H LYS     3       8.100  10.899  10.897  1.00  0.09           H  
+ATOM     54   HA LYS     3       7.537   9.237   8.547  1.00  0.11           H  
+ATOM     55  HB2 LYS     3       7.244  12.228   8.933  1.00  0.12           H  
+ATOM     56  HB3 LYS     3       6.768  11.329   7.499  1.00  0.13           H  
+ATOM     57  HG2 LYS     3       5.093  10.124   8.787  1.00  0.62           H  
+ATOM     58  HG3 LYS     3       5.592  10.978  10.250  1.00  0.55           H  
+ATOM     59  HD2 LYS     3       3.623  12.043   9.398  1.00  1.30           H  
+ATOM     60  HD3 LYS     3       4.993  13.120   9.118  1.00  1.35           H  
+ATOM     61  HE2 LYS     3       3.530  13.035   7.168  1.00  1.96           H  
+ATOM     62  HE3 LYS     3       5.118  12.363   6.799  1.00  1.95           H  
+ATOM     63  HZ1 LYS     3       2.678  10.785   7.424  1.00  2.29           H  
+ATOM     64  HZ2 LYS     3       4.203  10.144   7.070  1.00  2.50           H  
+ATOM     65  HZ3 LYS     3       3.350  11.000   5.886  1.00  2.53           H  
+ATOM     66    N ILE     4       9.708  11.720   8.555  1.00  0.05           N  
+ATOM     67   CA ILE     4      11.010  12.144   8.083  1.00  0.05           C  
+ATOM     68    C ILE     4      12.047  11.833   9.147  1.00  0.05           C  
+ATOM     69    O ILE     4      13.197  11.517   8.848  1.00  0.09           O  
+ATOM     70   CB ILE     4      11.030  13.652   7.757  1.00  0.09           C  
+ATOM     71  CG1 ILE     4      10.008  13.981   6.663  1.00  0.13           C  
+ATOM     72  CG2 ILE     4      12.427  14.093   7.340  1.00  0.11           C  
+ATOM     73  CD1 ILE     4      10.257  13.267   5.350  1.00  0.56           C  
+ATOM     74    H ILE     4       9.163  12.351   9.072  1.00  0.07           H  
+ATOM     75   HA ILE     4      11.245  11.586   7.191  1.00  0.05           H  
+ATOM     76   HB ILE     4      10.765  14.185   8.656  1.00  0.11           H  
+ATOM     77 HG12 ILE     4       9.023  13.704   7.007  1.00  0.46           H  
+ATOM     78 HG13 ILE     4      10.029  15.045   6.472  1.00  0.43           H  
+ATOM     79 HG21 ILE     4      12.728  13.551   6.456  1.00  0.97           H  
+ATOM     80 HG22 ILE     4      13.123  13.890   8.141  1.00  1.02           H  
+ATOM     81 HG23 ILE     4      12.422  15.152   7.128  1.00  1.01           H  
+ATOM     82 HD11 ILE     4      11.232  13.537   4.974  1.00  1.20           H  
+ATOM     83 HD12 ILE     4       9.502  13.555   4.635  1.00  1.04           H  
+ATOM     84 HD13 ILE     4      10.215  12.200   5.508  1.00  1.09           H  
+ATOM     85    N LEU     5      11.613  11.920  10.403  1.00  0.05           N  
+ATOM     86   CA LEU     5      12.471  11.633  11.540  1.00  0.07           C  
+ATOM     87    C LEU     5      12.819  10.151  11.573  1.00  0.06           C  
+ATOM     88    O LEU     5      13.675   9.721  12.340  1.00  0.08           O  
+ATOM     89   CB LEU     5      11.776  12.042  12.842  1.00  0.09           C  
+ATOM     90   CG LEU     5      11.696  13.548  13.103  1.00  0.26           C  
+ATOM     91  CD1 LEU     5      10.978  14.260  11.970  1.00  1.43           C  
+ATOM     92  CD2 LEU     5      10.989  13.814  14.421  1.00  1.25           C  
+ATOM     93    H LEU     5      10.684  12.189  10.567  1.00  0.06           H  
+ATOM     94   HA LEU     5      13.378  12.205  11.427  1.00  0.08           H  
+ATOM     95  HB2 LEU     5      10.771  11.647  12.826  1.00  0.16           H  
+ATOM     96  HB3 LEU     5      12.307  11.588  13.661  1.00  0.14           H  
+ATOM     97   HG LEU     5      12.696  13.951  13.173  1.00  1.14           H  
+ATOM     98 HD11 LEU     5      11.554  14.161  11.063  1.00  2.10           H  
+ATOM     99 HD12 LEU     5      10.864  15.304  12.213  1.00  1.95           H  
+ATOM    100 HD13 LEU     5      10.004  13.815  11.827  1.00  1.99           H  
+ATOM    101 HD21 LEU     5      10.000  13.383  14.388  1.00  1.86           H  
+ATOM    102 HD22 LEU     5      10.914  14.878  14.581  1.00  1.80           H  
+ATOM    103 HD23 LEU     5      11.550  13.366  15.227  1.00  1.89           H  
+ATOM    104    N SER     6      12.132   9.374  10.736  1.00  0.05           N  
+ATOM    105   CA SER     6      12.359   7.934  10.651  1.00  0.06           C  
+ATOM    106    C SER     6      13.630   7.656   9.866  1.00  0.07           C  
+ATOM    107    O SER     6      14.596   7.112  10.402  1.00  0.09           O  
+ATOM    108   CB SER     6      11.170   7.241   9.985  1.00  0.07           C  
+ATOM    109   OG SER     6      11.405   5.850   9.840  1.00  0.10           O  
+ATOM    110    H SER     6      11.463   9.785  10.152  1.00  0.04           H  
+ATOM    111   HA SER     6      12.476   7.555  11.655  1.00  0.07           H  
+ATOM    112  HB2 SER     6      10.290   7.381  10.595  1.00  0.10           H  
+ATOM    113  HB3 SER     6      11.003   7.671   9.008  1.00  0.09           H  
+ATOM    114   HG SER     6      12.184   5.713   9.297  1.00  0.91           H  
+ATOM    115    N LYS     7      13.621   8.024   8.587  1.00  0.08           N  
+ATOM    116   CA LYS     7      14.791   7.845   7.742  1.00  0.10           C  
+ATOM    117    C LYS     7      15.961   8.580   8.376  1.00  0.10           C  
+ATOM    118    O LYS     7      17.125   8.244   8.160  1.00  0.12           O  
+ATOM    119   CB LYS     7      14.527   8.378   6.333  1.00  0.13           C  
+ATOM    120   CG LYS     7      14.215   9.869   6.295  1.00  0.15           C  
+ATOM    121   CD LYS     7      13.850  10.335   4.893  1.00  0.21           C  
+ATOM    122   CE LYS     7      15.026  10.223   3.936  1.00  1.35           C  
+ATOM    123   NZ LYS     7      14.702  10.781   2.594  1.00  2.09           N  
+ATOM    124    H LYS     7      12.811   8.426   8.207  1.00  0.08           H  
+ATOM    125   HA LYS     7      15.016   6.789   7.693  1.00  0.11           H  
+ATOM    126  HB2 LYS     7      15.401   8.201   5.722  1.00  0.17           H  
+ATOM    127  HB3 LYS     7      13.688   7.847   5.908  1.00  0.14           H  
+ATOM    128  HG2 LYS     7      13.385  10.068   6.956  1.00  0.19           H  
+ATOM    129  HG3 LYS     7      15.085  10.415   6.630  1.00  0.18           H  
+ATOM    130  HD2 LYS     7      13.039   9.726   4.523  1.00  1.10           H  
+ATOM    131  HD3 LYS     7      13.534  11.366   4.941  1.00  1.04           H  
+ATOM    132  HE2 LYS     7      15.864  10.764   4.349  1.00  2.08           H  
+ATOM    133  HE3 LYS     7      15.290   9.180   3.830  1.00  1.93           H  
+ATOM    134  HZ1 LYS     7      14.450  11.787   2.676  1.00  2.64           H  
+ATOM    135  HZ2 LYS     7      13.901  10.267   2.177  1.00  2.54           H  
+ATOM    136  HZ3 LYS     7      15.524  10.690   1.962  1.00  2.44           H  
+ATOM    137    N ILE     8      15.617   9.590   9.168  1.00  0.09           N  
+ATOM    138   CA ILE     8      16.598  10.397   9.879  1.00  0.10           C  
+ATOM    139    C ILE     8      17.063   9.692  11.155  1.00  0.08           C  
+ATOM    140    O ILE     8      18.226   9.794  11.540  1.00  0.08           O  
+ATOM    141   CB ILE     8      16.005  11.774  10.239  1.00  0.11           C  
+ATOM    142  CG1 ILE     8      15.951  12.676   8.999  1.00  0.13           C  
+ATOM    143  CG2 ILE     8      16.806  12.434  11.350  1.00  0.11           C  
+ATOM    144  CD1 ILE     8      17.311  12.986   8.404  1.00  0.16           C  
+ATOM    145    H ILE     8      14.662   9.806   9.272  1.00  0.09           H  
+ATOM    146   HA ILE     8      17.447  10.549   9.230  1.00  0.12           H  
+ATOM    147   HB ILE     8      14.996  11.615  10.601  1.00  0.10           H  
+ATOM    148 HG12 ILE     8      15.361  12.192   8.236  1.00  0.13           H  
+ATOM    149 HG13 ILE     8      15.484  13.614   9.265  1.00  0.14           H  
+ATOM    150 HG21 ILE     8      17.853  12.431  11.087  1.00  1.00           H  
+ATOM    151 HG22 ILE     8      16.663  11.884  12.269  1.00  1.01           H  
+ATOM    152 HG23 ILE     8      16.469  13.451  11.483  1.00  1.03           H  
+ATOM    153 HD11 ILE     8      17.919  13.491   9.140  1.00  1.01           H  
+ATOM    154 HD12 ILE     8      17.188  13.620   7.539  1.00  0.97           H  
+ATOM    155 HD13 ILE     8      17.793  12.066   8.110  1.00  1.05           H  
+ATOM    156    N LYS     9      16.140   8.987  11.805  1.00  0.08           N  
+ATOM    157   CA LYS     9      16.444   8.262  13.038  1.00  0.07           C  
+ATOM    158    C LYS     9      17.712   7.426  12.887  1.00  0.04           C  
+ATOM    159    O LYS     9      18.456   7.228  13.847  1.00  0.07           O  
+ATOM    160   CB LYS     9      15.275   7.354  13.421  1.00  0.11           C  
+ATOM    161   CG LYS     9      15.356   6.829  14.845  1.00  0.17           C  
+ATOM    162   CD LYS     9      14.879   5.387  14.939  1.00  0.31           C  
+ATOM    163   CE LYS     9      14.924   4.879  16.371  1.00  0.95           C  
+ATOM    164   NZ LYS     9      14.480   3.462  16.473  1.00  1.63           N  
+ATOM    165    H LYS     9      15.225   8.961  11.454  1.00  0.08           H  
+ATOM    166   HA LYS     9      16.595   8.987  13.820  1.00  0.10           H  
+ATOM    167  HB2 LYS     9      14.355   7.907  13.317  1.00  0.12           H  
+ATOM    168  HB3 LYS     9      15.253   6.509  12.749  1.00  0.12           H  
+ATOM    169  HG2 LYS     9      16.379   6.881  15.183  1.00  0.23           H  
+ATOM    170  HG3 LYS     9      14.732   7.445  15.478  1.00  0.20           H  
+ATOM    171  HD2 LYS     9      13.865   5.327  14.579  1.00  0.68           H  
+ATOM    172  HD3 LYS     9      15.520   4.767  14.328  1.00  0.74           H  
+ATOM    173  HE2 LYS     9      15.938   4.956  16.737  1.00  1.50           H  
+ATOM    174  HE3 LYS     9      14.277   5.495  16.977  1.00  1.67           H  
+ATOM    175  HZ1 LYS     9      15.096   2.852  15.898  1.00  1.93           H  
+ATOM    176  HZ2 LYS     9      13.502   3.368  16.130  1.00  2.14           H  
+ATOM    177  HZ3 LYS     9      14.520   3.144  17.462  1.00  2.25           H  
+ATOM    178    N LYS    10      17.947   6.937  11.674  1.00  0.06           N  
+ATOM    179   CA LYS    10      19.117   6.113  11.393  1.00  0.10           C  
+ATOM    180    C LYS    10      20.300   6.962  10.940  1.00  0.11           C  
+ATOM    181    O LYS    10      21.456   6.554  11.070  1.00  0.16           O  
+ATOM    182   CB LYS    10      18.785   5.066  10.327  1.00  0.15           C  
+ATOM    183   CG LYS    10      17.736   4.060  10.772  1.00  0.20           C  
+ATOM    184   CD LYS    10      17.405   3.065   9.670  1.00  0.28           C  
+ATOM    185   CE LYS    10      16.672   3.732   8.517  1.00  1.21           C  
+ATOM    186   NZ LYS    10      15.384   4.335   8.953  1.00  2.02           N  
+ATOM    187    H LYS    10      17.321   7.144  10.948  1.00  0.07           H  
+ATOM    188   HA LYS    10      19.387   5.605  12.306  1.00  0.10           H  
+ATOM    189  HB2 LYS    10      18.418   5.571   9.445  1.00  0.15           H  
+ATOM    190  HB3 LYS    10      19.685   4.527  10.074  1.00  0.20           H  
+ATOM    191  HG2 LYS    10      18.109   3.521  11.630  1.00  0.23           H  
+ATOM    192  HG3 LYS    10      16.835   4.593  11.045  1.00  0.19           H  
+ATOM    193  HD2 LYS    10      18.325   2.637   9.299  1.00  1.06           H  
+ATOM    194  HD3 LYS    10      16.782   2.284  10.078  1.00  0.95           H  
+ATOM    195  HE2 LYS    10      17.301   4.508   8.107  1.00  1.88           H  
+ATOM    196  HE3 LYS    10      16.476   2.990   7.755  1.00  1.79           H  
+ATOM    197  HZ1 LYS    10      15.551   5.263   9.390  1.00  2.60           H  
+ATOM    198  HZ2 LYS    10      14.914   3.716   9.646  1.00  2.39           H  
+ATOM    199  HZ3 LYS    10      14.752   4.458   8.135  1.00  2.43           H  
+ATOM    200    N LEU    11      20.008   8.143  10.406  1.00  0.08           N  
+ATOM    201   CA LEU    11      21.050   9.046   9.927  1.00  0.12           C  
+ATOM    202    C LEU    11      21.619   9.898  11.060  1.00  0.13           C  
+ATOM    203    O LEU    11      22.776   9.733  11.447  1.00  0.17           O  
+ATOM    204   CB LEU    11      20.502   9.947   8.817  1.00  0.13           C  
+ATOM    205   CG LEU    11      20.046   9.216   7.552  1.00  0.13           C  
+ATOM    206  CD1 LEU    11      19.395  10.190   6.582  1.00  0.16           C  
+ATOM    207  CD2 LEU    11      21.221   8.509   6.890  1.00  0.18           C  
+ATOM    208    H LEU    11      19.069   8.414  10.329  1.00  0.08           H  
+ATOM    209   HA LEU    11      21.846   8.439   9.520  1.00  0.16           H  
+ATOM    210  HB2 LEU    11      19.662  10.498   9.211  1.00  0.14           H  
+ATOM    211  HB3 LEU    11      21.274  10.649   8.540  1.00  0.15           H  
+ATOM    212   HG LEU    11      19.313   8.470   7.820  1.00  0.14           H  
+ATOM    213 HD11 LEU    11      19.053   9.653   5.709  1.00  1.00           H  
+ATOM    214 HD12 LEU    11      20.116  10.937   6.283  1.00  1.01           H  
+ATOM    215 HD13 LEU    11      18.556  10.669   7.062  1.00  1.06           H  
+ATOM    216 HD21 LEU    11      21.974   9.236   6.625  1.00  0.98           H  
+ATOM    217 HD22 LEU    11      20.879   8.002   6.000  1.00  0.96           H  
+ATOM    218 HD23 LEU    11      21.642   7.789   7.577  1.00  1.08           H  
+ATOM    219    N LEU    12      20.805  10.810  11.590  1.00  0.12           N  
+ATOM    220   CA LEU    12      21.249  11.684  12.674  1.00  0.16           C  
+ATOM    221    C LEU    12      20.242  11.722  13.822  1.00  0.18           C  
+ATOM    222    O LEU    12      20.523  11.228  14.914  1.00  0.26           O  
+ATOM    223   CB LEU    12      21.502  13.103  12.153  1.00  0.24           C  
+ATOM    224   CG LEU    12      20.502  13.609  11.110  1.00  0.19           C  
+ATOM    225  CD1 LEU    12      20.252  15.097  11.289  1.00  0.30           C  
+ATOM    226  CD2 LEU    12      21.010  13.319   9.706  1.00  0.24           C  
+ATOM    227    H LEU    12      19.891  10.895  11.245  1.00  0.10           H  
+ATOM    228   HA LEU    12      22.179  11.285  13.050  1.00  0.23           H  
+ATOM    229  HB2 LEU    12      21.484  13.779  12.997  1.00  0.40           H  
+ATOM    230  HB3 LEU    12      22.488  13.132  11.716  1.00  0.36           H  
+ATOM    231   HG LEU    12      19.562  13.093  11.242  1.00  0.24           H  
+ATOM    232 HD11 LEU    12      21.179  15.637  11.161  1.00  0.93           H  
+ATOM    233 HD12 LEU    12      19.863  15.282  12.280  1.00  1.07           H  
+ATOM    234 HD13 LEU    12      19.536  15.433  10.554  1.00  1.11           H  
+ATOM    235 HD21 LEU    12      21.899  13.901   9.516  1.00  0.98           H  
+ATOM    236 HD22 LEU    12      20.248  13.580   8.986  1.00  1.04           H  
+ATOM    237 HD23 LEU    12      21.242  12.268   9.618  1.00  1.08           H  
+ATOM    238    N LYS    13      19.073  12.313  13.571  1.00  0.24           N  
+ATOM    239   CA LYS    13      18.029  12.423  14.590  1.00  0.34           C  
+ATOM    240    C LYS    13      18.520  13.234  15.786  1.00  0.74           C  
+ATOM    241    O LYS    13      18.299  14.463  15.796  1.00  1.46           O  
+ATOM    242   CB LYS    13      17.570  11.035  15.046  1.00  0.26           C  
+ATOM    243   CG LYS    13      16.554  11.065  16.180  1.00  0.26           C  
+ATOM    244   CD LYS    13      15.205  11.595  15.720  1.00  0.77           C  
+ATOM    245   CE LYS    13      14.250  10.465  15.359  1.00  0.29           C  
+ATOM    246   NZ LYS    13      14.086   9.500  16.480  1.00  1.13           N  
+ATOM    247  OXT LYS    13      19.125  12.635  16.701  1.00  1.39           O  
+ATOM    248    H LYS    13      18.908  12.681  12.681  1.00  0.26           H  
+ATOM    249   HA LYS    13      17.191  12.939  14.144  1.00  0.60           H  
+ATOM    250  HB2 LYS    13      17.122  10.526  14.207  1.00  0.52           H  
+ATOM    251  HB3 LYS    13      18.431  10.473  15.378  1.00  0.49           H  
+ATOM    252  HG2 LYS    13      16.424  10.062  16.559  1.00  0.74           H  
+ATOM    253  HG3 LYS    13      16.931  11.701  16.968  1.00  0.63           H  
+ATOM    254  HD2 LYS    13      14.770  12.181  16.515  1.00  1.56           H  
+ATOM    255  HD3 LYS    13      15.353  12.218  14.850  1.00  1.50           H  
+ATOM    256  HE2 LYS    13      13.286  10.892  15.122  1.00  0.93           H  
+ATOM    257  HE3 LYS    13      14.632   9.942  14.496  1.00  0.64           H  
+ATOM    258  HZ1 LYS    13      13.705   9.986  17.318  1.00  1.65           H  
+ATOM    259  HZ2 LYS    13      15.003   9.077  16.727  1.00  1.80           H  
+ATOM    260  HZ3 LYS    13      13.431   8.740  16.206  1.00  1.60           H  
+ATOM    261   CL CL      1       9.897   9.251   3.567  1.00  0.00          CL  
+ATOM    262    O SPC     1       6.261   1.831  15.733  1.00  0.00           O  
+ATOM    263   H1 SPC     1       6.919   1.134  15.447  1.00  0.00           H  
+ATOM    264   H2 SPC     1       6.561   2.727  15.405  1.00  0.00           H  
+ATOM    265   CL CL      2       7.297   8.301  18.972  1.00  0.00          CL  
+ATOM    266    O SPC     2       5.298  13.416  16.279  1.00  0.00           O  
+ATOM    267   H1 SPC     2       4.303  13.510  16.233  1.00  0.00           H  
+ATOM    268   H2 SPC     2       5.652  13.988  17.019  1.00  0.00           H  
+ATOM    269   CL CL      3      26.559   3.463   7.601  1.00  0.00          CL  
+ATOM    270    O SPC     3      16.856   1.187   2.515  1.00  0.00           O  
+ATOM    271   H1 SPC     3      15.863   1.216   2.634  1.00  0.00           H  
+ATOM    272   H2 SPC     3      17.123   0.287   2.170  1.00  0.00           H  
+ATOM    273   CL CL      4      23.395  17.562  10.867  1.00  0.00          CL  
+ATOM    274    O SPC     4      18.956  17.830   1.634  1.00  0.00           O  
+ATOM    275   H1 SPC     4      19.856  17.797   1.200  1.00  0.00           H  
+ATOM    276   H2 SPC     4      19.055  17.682   2.618  1.00  0.00           H  
+ATOM    277   CL CL      5      21.358  18.733   6.168  1.00  0.00          CL  
+ATOM    278    O SPC     5      10.657   0.664  14.626  1.00  0.00           O  
+ATOM    279   H1 SPC     5      10.920  -0.198  14.193  1.00  0.00           H  
+ATOM    280   H2 SPC     5      11.426   1.018  15.158  1.00  0.00           H  
+ATOM    281   CL CL      6       6.667   5.421   2.438  1.00  0.00          CL  
+ATOM    282    O SPC     6      12.517  17.139  20.263  1.00  0.00           O  
+ATOM    283   H1 SPC     6      12.551  16.600  19.421  1.00  0.00           H  
+ATOM    284   H2 SPC     6      12.134  18.042  20.065  1.00  0.00           H  
+ATOM    285    O SPC     7      19.141  10.625   1.841  1.00  0.00           O  
+ATOM    286   H1 SPC     7      19.462  10.641   2.788  1.00  0.00           H  
+ATOM    287   H2 SPC     7      19.510  11.414   1.350  1.00  0.00           H  
+ATOM    288    O SPC     8      19.223  14.264   2.661  1.00  0.00           O  
+ATOM    289   H1 SPC     8      19.942  14.112   1.984  1.00  0.00           H  
+ATOM    290   H2 SPC     8      18.352  13.925   2.304  1.00  0.00           H  
+ATOM    291    O SPC     9      13.406  17.838   5.743  1.00  0.00           O  
+ATOM    292   H1 SPC     9      13.573  17.071   6.363  1.00  0.00           H  
+ATOM    293   H2 SPC     9      12.463  17.800   5.413  1.00  0.00           H  
+ATOM    294    O SPC    10      21.294   4.393  14.866  1.00  0.00           O  
+ATOM    295   H1 SPC    10      21.576   3.433  14.878  1.00  0.00           H  
+ATOM    296   H2 SPC    10      21.379   4.752  13.936  1.00  0.00           H  
+ATOM    297    O SPC    11       5.918  15.436  18.750  1.00  0.00           O  
+ATOM    298   H1 SPC    11       5.520  16.336  18.930  1.00  0.00           H  
+ATOM    299   H2 SPC    11       5.291  14.725  19.067  1.00  0.00           H  
+ATOM    300    O SPC    12      20.585   6.909  18.582  1.00  0.00           O  
+ATOM    301   H1 SPC    12      20.293   6.188  19.210  1.00  0.00           H  
+ATOM    302   H2 SPC    12      20.234   6.716  17.666  1.00  0.00           H  
+ATOM    303    O SPC    13      12.344   7.267  18.653  1.00  0.00           O  
+ATOM    304   H1 SPC    13      11.490   7.357  18.140  1.00  0.00           H  
+ATOM    305   H2 SPC    13      12.474   6.312  18.921  1.00  0.00           H  
+ATOM    306    O SPC    14      17.718  16.195   6.438  1.00  0.00           O  
+ATOM    307   H1 SPC    14      17.305  17.003   6.858  1.00  0.00           H  
+ATOM    308   H2 SPC    14      18.294  15.728   7.110  1.00  0.00           H  
+ATOM    309    O SPC    15       9.912  14.515  19.459  1.00  0.00           O  
+ATOM    310   H1 SPC    15       9.733  14.289  18.502  1.00  0.00           H  
+ATOM    311   H2 SPC    15      10.550  15.284  19.507  1.00  0.00           H  
+ATOM    312    O SPC    16      11.920  11.940  19.925  1.00  0.00           O  
+ATOM    313   H1 SPC    16      11.855  12.599  20.675  1.00  0.00           H  
+ATOM    314   H2 SPC    16      11.004  11.626  19.677  1.00  0.00           H  
+ATOM    315    O SPC    17      20.400   3.866   3.797  1.00  0.00           O  
+ATOM    316   H1 SPC    17      20.658   4.772   3.463  1.00  0.00           H  
+ATOM    317   H2 SPC    17      19.636   3.516   3.256  1.00  0.00           H  
+ATOM    318    O SPC    18       5.982  15.132  12.363  1.00  0.00           O  
+ATOM    319   H1 SPC    18       5.536  14.306  12.019  1.00  0.00           H  
+ATOM    320   H2 SPC    18       5.857  15.876  11.707  1.00  0.00           H  
+ATOM    321    O SPC    19      11.014   3.970  20.071  1.00  0.00           O  
+ATOM    322   H1 SPC    19      11.995   4.059  19.901  1.00  0.00           H  
+ATOM    323   H2 SPC    19      10.838   3.125  20.576  1.00  0.00           H  
+ATOM    324    O SPC    20       4.258  13.880   3.901  1.00  0.00           O  
+ATOM    325   H1 SPC    20       3.792  13.612   4.744  1.00  0.00           H  
+ATOM    326   H2 SPC    20       5.219  14.073   4.097  1.00  0.00           H  
+ATOM    327    O SPC    21      14.164   1.782   2.849  1.00  0.00           O  
+ATOM    328   H1 SPC    21      14.182   2.690   2.429  1.00  0.00           H  
+ATOM    329   H2 SPC    21      13.232   1.567   3.140  1.00  0.00           H  
+ATOM    330    O SPC    22       7.985   3.467   7.556  1.00  0.00           O  
+ATOM    331   H1 SPC    22       7.309   4.176   7.754  1.00  0.00           H  
+ATOM    332   H2 SPC    22       7.836   2.686   8.163  1.00  0.00           H  
+ATOM    333    O SPC    23      16.618  17.897  11.065  1.00  0.00           O  
+ATOM    334   H1 SPC    23      17.509  18.275  11.316  1.00  0.00           H  
+ATOM    335   H2 SPC    23      16.063  18.608  10.634  1.00  0.00           H  
+ATOM    336    O SPC    24      11.707   1.635   4.132  1.00  0.00           O  
+ATOM    337   H1 SPC    24      11.422   1.100   4.927  1.00  0.00           H  
+ATOM    338   H2 SPC    24      12.027   2.534   4.432  1.00  0.00           H  
+ATOM    339    O SPC    25      10.599   2.726   7.183  1.00  0.00           O  
+ATOM    340   H1 SPC    25       9.633   2.922   7.352  1.00  0.00           H  
+ATOM    341   H2 SPC    25      10.837   1.844   7.589  1.00  0.00           H  
+ATOM    342    O SPC    26       7.809  10.947  16.146  1.00  0.00           O  
+ATOM    343   H1 SPC    26       8.603  11.000  16.752  1.00  0.00           H  
+ATOM    344   H2 SPC    26       7.188  10.234  16.472  1.00  0.00           H  
+ATOM    345    O SPC    27      19.669  18.552  11.161  1.00  0.00           O  
+ATOM    346   H1 SPC    27      19.731  18.823  10.200  1.00  0.00           H  
+ATOM    347   H2 SPC    27      20.224  17.734  11.314  1.00  0.00           H  
+ATOM    348    O SPC    28       4.856  18.276   3.656  1.00  0.00           O  
+ATOM    349   H1 SPC    28       5.410  18.559   4.438  1.00  0.00           H  
+ATOM    350   H2 SPC    28       4.204  17.575   3.945  1.00  0.00           H  
+ATOM    351    O SPC    29      21.625   1.298  18.698  1.00  0.00           O  
+ATOM    352   H1 SPC    29      22.155   2.125  18.510  1.00  0.00           H  
+ATOM    353   H2 SPC    29      21.384   1.270  19.668  1.00  0.00           H  
+ATOM    354    O SPC    30      16.688  18.172   7.860  1.00  0.00           O  
+ATOM    355   H1 SPC    30      16.240  18.965   7.448  1.00  0.00           H  
+ATOM    356   H2 SPC    30      17.356  18.480   8.537  1.00  0.00           H  
+ATOM    357    O SPC    31       8.823  17.984   4.545  1.00  0.00           O  
+ATOM    358   H1 SPC    31       9.592  17.404   4.276  1.00  0.00           H  
+ATOM    359   H2 SPC    31       8.400  18.376   3.728  1.00  0.00           H  
+ATOM    360    O SPC    32       4.721   3.752  18.667  1.00  0.00           O  
+ATOM    361   H1 SPC    32       5.555   4.251  18.430  1.00  0.00           H  
+ATOM    362   H2 SPC    32       4.061   4.381  19.077  1.00  0.00           H  
+ATOM    363    O SPC    33      14.212   4.749   2.506  1.00  0.00           O  
+ATOM    364   H1 SPC    33      14.108   4.871   3.493  1.00  0.00           H  
+ATOM    365   H2 SPC    33      14.965   5.318   2.177  1.00  0.00           H  
+ATOM    366    O SPC    34       9.087   4.361   4.883  1.00  0.00           O  
+ATOM    367   H1 SPC    34       9.043   3.762   4.084  1.00  0.00           H  
+ATOM    368   H2 SPC    34       9.715   3.973   5.557  1.00  0.00           H  
+ATOM    369    O SPC    35      22.138  17.630  16.643  1.00  0.00           O  
+ATOM    370   H1 SPC    35      23.135  17.693  16.598  1.00  0.00           H  
+ATOM    371   H2 SPC    35      21.813  18.074  17.478  1.00  0.00           H  
+ATOM    372    O SPC    36       6.593   1.462  18.547  1.00  0.00           O  
+ATOM    373   H1 SPC    36       6.607   1.684  17.572  1.00  0.00           H  
+ATOM    374   H2 SPC    36       5.915   2.033  19.009  1.00  0.00           H  
+ATOM    375    O SPC    37      19.103  16.688   4.060  1.00  0.00           O  
+ATOM    376   H1 SPC    37      18.866  15.885   3.513  1.00  0.00           H  
+ATOM    377   H2 SPC    37      18.602  16.663   4.925  1.00  0.00           H  
+ATOM    378    O SPC    38       6.487   1.180  12.550  1.00  0.00           O  
+ATOM    379   H1 SPC    38       6.846   0.976  13.460  1.00  0.00           H  
+ATOM    380   H2 SPC    38       6.402   2.171  12.440  1.00  0.00           H  
+ATOM    381    O SPC    39       7.987  18.699  14.735  1.00  0.00           O  
+ATOM    382   H1 SPC    39       8.933  19.008  14.834  1.00  0.00           H  
+ATOM    383   H2 SPC    39       7.977  17.762  14.385  1.00  0.00           H  
+ATOM    384    O SPC    40       9.451   3.332  15.442  1.00  0.00           O  
+ATOM    385   H1 SPC    40       9.442   2.387  15.117  1.00  0.00           H  
+ATOM    386   H2 SPC    40       9.388   3.954  14.661  1.00  0.00           H  
+ATOM    387    O SPC    41      14.629  17.007  17.563  1.00  0.00           O  
+ATOM    388   H1 SPC    41      15.022  16.841  18.467  1.00  0.00           H  
+ATOM    389   H2 SPC    41      15.255  16.667  16.860  1.00  0.00           H  
+ATOM    390    O SPC    42      18.095  18.198  17.459  1.00  0.00           O  
+ATOM    391   H1 SPC    42      17.283  18.734  17.689  1.00  0.00           H  
+ATOM    392   H2 SPC    42      18.620  18.016  18.291  1.00  0.00           H  
+ATOM    393    O SPC    43       7.751  12.684   2.074  1.00  0.00           O  
+ATOM    394   H1 SPC    43       8.272  13.385   1.587  1.00  0.00           H  
+ATOM    395   H2 SPC    43       6.906  12.491   1.576  1.00  0.00           H  
+ATOM    396    O SPC    44       6.761  14.926   4.575  1.00  0.00           O  
+ATOM    397   H1 SPC    44       7.479  14.385   5.013  1.00  0.00           H  
+ATOM    398   H2 SPC    44       7.103  15.298   3.712  1.00  0.00           H  
+ATOM    399    O SPC    45      21.072   2.084  12.096  1.00  0.00           O  
+ATOM    400   H1 SPC    45      20.445   1.317  11.959  1.00  0.00           H  
+ATOM    401   H2 SPC    45      21.539   1.979  12.974  1.00  0.00           H  
+ATOM    402    O SPC    46       9.511   4.678  17.663  1.00  0.00           O  
+ATOM    403   H1 SPC    46       9.351   4.034  16.915  1.00  0.00           H  
+ATOM    404   H2 SPC    46       9.858   4.184  18.460  1.00  0.00           H  
+ATOM    405    O SPC    47      19.135   9.231  18.266  1.00  0.00           O  
+ATOM    406   H1 SPC    47      19.818   8.510  18.383  1.00  0.00           H  
+ATOM    407   H2 SPC    47      19.085   9.783  19.098  1.00  0.00           H  
+ATOM    408    O SPC    48       6.482   5.844   8.313  1.00  0.00           O  
+ATOM    409   H1 SPC    48       6.638   5.763   9.297  1.00  0.00           H  
+ATOM    410   H2 SPC    48       5.544   5.572   8.100  1.00  0.00           H  
+ATOM    411    O SPC    49       5.359  17.384   8.062  1.00  0.00           O  
+ATOM    412   H1 SPC    49       5.184  17.496   9.040  1.00  0.00           H  
+ATOM    413   H2 SPC    49       5.918  18.145   7.734  1.00  0.00           H  
+ATOM    414    O SPC    50      13.657   4.551   5.299  1.00  0.00           O  
+ATOM    415   H1 SPC    50      14.115   4.420   6.178  1.00  0.00           H  
+ATOM    416   H2 SPC    50      13.042   5.338   5.357  1.00  0.00           H  
+ATOM    417    O SPC    51      16.589   6.095   2.292  1.00  0.00           O  
+ATOM    418   H1 SPC    51      16.819   6.762   2.999  1.00  0.00           H  
+ATOM    419   H2 SPC    51      17.197   5.304   2.368  1.00  0.00           H  
+ATOM    420    O SPC    52       9.029   0.856  11.098  1.00  0.00           O  
+ATOM    421   H1 SPC    52       9.717   0.588  11.772  1.00  0.00           H  
+ATOM    422   H2 SPC    52       8.116   0.681  11.466  1.00  0.00           H  
+ATOM    423    O SPC    53      11.303   0.988  19.585  1.00  0.00           O  
+ATOM    424   H1 SPC    53      10.559   0.668  18.998  1.00  0.00           H  
+ATOM    425   H2 SPC    53      10.933   1.255  20.475  1.00  0.00           H  
+ATOM    426    O SPC    54      22.625   4.355   7.686  1.00  0.00           O  
+ATOM    427   H1 SPC    54      22.459   3.600   7.052  1.00  0.00           H  
+ATOM    428   H2 SPC    54      22.613   4.011   8.625  1.00  0.00           H  
+ATOM    429    O SPC    55      14.411  16.629   3.546  1.00  0.00           O  
+ATOM    430   H1 SPC    55      14.129  17.141   4.357  1.00  0.00           H  
+ATOM    431   H2 SPC    55      13.960  17.009   2.738  1.00  0.00           H  
+ATOM    432    O SPC    56      12.497  15.449  17.708  1.00  0.00           O  
+ATOM    433   H1 SPC    56      13.385  15.901  17.618  1.00  0.00           H  
+ATOM    434   H2 SPC    56      12.620  14.458  17.649  1.00  0.00           H  
+ATOM    435    O SPC    57      10.650  18.495   6.345  1.00  0.00           O  
+ATOM    436   H1 SPC    57      10.490  18.642   7.321  1.00  0.00           H  
+ATOM    437   H2 SPC    57       9.863  18.026   5.945  1.00  0.00           H  
+ATOM    438    O SPC    58       9.230  18.485  18.121  1.00  0.00           O  
+ATOM    439   H1 SPC    58       8.475  19.011  17.729  1.00  0.00           H  
+ATOM    440   H2 SPC    58       9.326  17.621  17.627  1.00  0.00           H  
+ATOM    441    O SPC    59       5.443  11.472  19.165  1.00  0.00           O  
+ATOM    442   H1 SPC    59       5.348  10.913  18.342  1.00  0.00           H  
+ATOM    443   H2 SPC    59       5.660  10.884  19.944  1.00  0.00           H  
+ATOM    444    O SPC    60       5.856   9.963   2.730  1.00  0.00           O  
+ATOM    445   H1 SPC    60       5.040   9.579   3.160  1.00  0.00           H  
+ATOM    446   H2 SPC    60       6.658   9.754   3.290  1.00  0.00           H  
+ATOM    447    O SPC    61       4.298  13.641  19.867  1.00  0.00           O  
+ATOM    448   H1 SPC    61       4.782  12.820  19.565  1.00  0.00           H  
+ATOM    449   H2 SPC    61       4.093  13.567  20.843  1.00  0.00           H  
+ATOM    450    O SPC    62      22.334   1.767  14.655  1.00  0.00           O  
+ATOM    451   H1 SPC    62      21.720   1.051  14.988  1.00  0.00           H  
+ATOM    452   H2 SPC    62      23.132   1.828  15.255  1.00  0.00           H  
+ATOM    453    O SPC    63       4.784  17.732  19.659  1.00  0.00           O  
+ATOM    454   H1 SPC    63       4.767  17.787  20.657  1.00  0.00           H  
+ATOM    455   H2 SPC    63       4.976  18.637  19.278  1.00  0.00           H  
+ATOM    456    O SPC    64      11.068  16.275   3.866  1.00  0.00           O  
+ATOM    457   H1 SPC    64      11.664  16.630   3.146  1.00  0.00           H  
+ATOM    458   H2 SPC    64      11.200  15.288   3.953  1.00  0.00           H  
+ATOM    459    O SPC    65      20.355   4.147  17.856  1.00  0.00           O  
+ATOM    460   H1 SPC    65      20.727   3.808  16.991  1.00  0.00           H  
+ATOM    461   H2 SPC    65      19.392   3.888  17.928  1.00  0.00           H  
+ATOM    462    O SPC    66       4.815  17.547  10.820  1.00  0.00           O  
+ATOM    463   H1 SPC    66       4.152  16.921  11.231  1.00  0.00           H  
+ATOM    464   H2 SPC    66       4.746  18.442  11.259  1.00  0.00           H  
+ATOM    465    O SPC    67      22.062   9.053   3.444  1.00  0.00           O  
+ATOM    466   H1 SPC    67      21.873   8.526   2.616  1.00  0.00           H  
+ATOM    467   H2 SPC    67      21.212   9.454   3.785  1.00  0.00           H  
+ATOM    468    O SPC    68       6.834   0.527   6.251  1.00  0.00           O  
+ATOM    469   H1 SPC    68       7.614   0.241   5.695  1.00  0.00           H  
+ATOM    470   H2 SPC    68       6.765   1.524   6.241  1.00  0.00           H  
+ATOM    471    O SPC    69      12.762  17.941  10.027  1.00  0.00           O  
+ATOM    472   H1 SPC    69      13.754  18.035  10.105  1.00  0.00           H  
+ATOM    473   H2 SPC    69      12.477  17.071  10.430  1.00  0.00           H  
+ATOM    474    O SPC    70      16.766  13.324  20.246  1.00  0.00           O  
+ATOM    475   H1 SPC    70      16.271  12.562  20.663  1.00  0.00           H  
+ATOM    476   H2 SPC    70      16.680  13.274  19.251  1.00  0.00           H  
+ATOM    477    O SPC    71       7.652  16.077   2.148  1.00  0.00           O  
+ATOM    478   H1 SPC    71       7.170  15.894   1.291  1.00  0.00           H  
+ATOM    479   H2 SPC    71       8.576  15.696   2.098  1.00  0.00           H  
+ATOM    480    O SPC    72      16.286  15.930  19.543  1.00  0.00           O  
+ATOM    481   H1 SPC    72      16.200  15.181  20.200  1.00  0.00           H  
+ATOM    482   H2 SPC    72      17.041  16.527  19.814  1.00  0.00           H  
+ATOM    483    O SPC    73      13.664   1.172  12.470  1.00  0.00           O  
+ATOM    484   H1 SPC    73      14.046   0.867  11.598  1.00  0.00           H  
+ATOM    485   H2 SPC    73      13.463   2.150  12.423  1.00  0.00           H  
+ATOM    486    O SPC    74       6.873   1.924   9.405  1.00  0.00           O  
+ATOM    487   H1 SPC    74       7.192   1.611  10.300  1.00  0.00           H  
+ATOM    488   H2 SPC    74       5.956   2.313   9.495  1.00  0.00           H  
+ATOM    489    O SPC    75       8.784   6.377   6.759  1.00  0.00           O  
+ATOM    490   H1 SPC    75       7.952   6.473   7.305  1.00  0.00           H  
+ATOM    491   H2 SPC    75       8.718   5.556   6.192  1.00  0.00           H  
+ATOM    492    O SPC    76      17.750   3.671   2.186  1.00  0.00           O  
+ATOM    493   H1 SPC    76      17.577   2.712   2.411  1.00  0.00           H  
+ATOM    494   H2 SPC    76      17.853   3.768   1.196  1.00  0.00           H  
+ATOM    495    O SPC    77      15.646  14.881   5.366  1.00  0.00           O  
+ATOM    496   H1 SPC    77      16.376  15.291   5.913  1.00  0.00           H  
+ATOM    497   H2 SPC    77      15.259  15.572   4.756  1.00  0.00           H  
+ATOM    498    O SPC    78       7.903  16.016  13.873  1.00  0.00           O  
+ATOM    499   H1 SPC    78       7.006  15.938  13.438  1.00  0.00           H  
+ATOM    500   H2 SPC    78       7.864  15.618  14.790  1.00  0.00           H  
+ATOM    501    O SPC    79      13.572  16.924  13.138  1.00  0.00           O  
+ATOM    502   H1 SPC    79      13.432  17.856  12.803  1.00  0.00           H  
+ATOM    503   H2 SPC    79      12.685  16.485  13.282  1.00  0.00           H  
+ATOM    504    O SPC    80      16.856   1.187  21.136  1.00  0.00           O  
+ATOM    505   H1 SPC    80      15.863   1.216  21.255  1.00  0.00           H  
+ATOM    506   H2 SPC    80      17.123   0.287  20.791  1.00  0.00           H  
+ATOM    507    O SPC    81      18.956  17.830  20.255  1.00  0.00           O  
+ATOM    508   H1 SPC    81      19.856  17.797  19.821  1.00  0.00           H  
+ATOM    509   H2 SPC    81      19.055  17.682  21.239  1.00  0.00           H  
+ATOM    510    O SPC    82      12.517  17.139   1.642  1.00  0.00           O  
+ATOM    511   H1 SPC    82      12.551  16.600   0.800  1.00  0.00           H  
+ATOM    512   H2 SPC    82      12.134  18.042   1.445  1.00  0.00           H  
+ATOM    513    O SPC    83      19.141  10.625  20.461  1.00  0.00           O  
+ATOM    514   H1 SPC    83      19.462  10.641  21.408  1.00  0.00           H  
+ATOM    515   H2 SPC    83      19.510  11.414  19.971  1.00  0.00           H  
+ATOM    516    O SPC    84       9.912  14.515   0.839  1.00  0.00           O  
+ATOM    517   H1 SPC    84       9.733  14.289  -0.119  1.00  0.00           H  
+ATOM    518   H2 SPC    84      10.550  15.284   0.886  1.00  0.00           H  
+ATOM    519    O SPC    85      11.014   3.970   1.451  1.00  0.00           O  
+ATOM    520   H1 SPC    85      11.995   4.059   1.280  1.00  0.00           H  
+ATOM    521   H2 SPC    85      10.838   3.125   1.956  1.00  0.00           H  
+ATOM    522    O SPC    86       7.751  12.684  20.695  1.00  0.00           O  
+ATOM    523   H1 SPC    86       8.272  13.385  20.207  1.00  0.00           H  
+ATOM    524   H2 SPC    86       6.906  12.491  20.197  1.00  0.00           H  
+ATOM    525    O SPC    87      16.589   6.095  20.912  1.00  0.00           O  
+ATOM    526   H1 SPC    87      16.819   6.762  21.620  1.00  0.00           H  
+ATOM    527   H2 SPC    87      17.197   5.304  20.989  1.00  0.00           H  
+ATOM    528    O SPC    88      11.303   0.988   0.965  1.00  0.00           O  
+ATOM    529   H1 SPC    88      10.559   0.668   0.377  1.00  0.00           H  
+ATOM    530   H2 SPC    88      10.933   1.255   1.854  1.00  0.00           H  
+ATOM    531    O SPC    89       4.298  13.641   1.247  1.00  0.00           O  
+ATOM    532   H1 SPC    89       4.782  12.820   0.945  1.00  0.00           H  
+ATOM    533   H2 SPC    89       4.093  13.567   2.223  1.00  0.00           H  
+ATOM    534    O SPC    90       4.784  17.732   1.038  1.00  0.00           O  
+ATOM    535   H1 SPC    90       4.767  17.787   2.036  1.00  0.00           H  
+ATOM    536   H2 SPC    90       4.976  18.637   0.658  1.00  0.00           H  
+ATOM    537    O SPC    91      16.766  13.324   1.625  1.00  0.00           O  
+ATOM    538   H1 SPC    91      16.271  12.562   2.042  1.00  0.00           H  
+ATOM    539   H2 SPC    91      16.680  13.274   0.630  1.00  0.00           H  
+ATOM    540    O SPC    92       7.652  16.077  20.768  1.00  0.00           O  
+ATOM    541   H1 SPC    92       7.170  15.894  19.911  1.00  0.00           H  
+ATOM    542   H2 SPC    92       8.576  15.696  20.719  1.00  0.00           H  
+ATOM    543    O SPC    93      16.286  15.930   0.922  1.00  0.00           O  
+ATOM    544   H1 SPC    93      16.200  15.181   1.579  1.00  0.00           H  
+ATOM    545   H2 SPC    93      17.041  16.527   1.193  1.00  0.00           H  
+ATOM    546    O SPC    94      17.750   3.671  20.807  1.00  0.00           O  
+ATOM    547   H1 SPC    94      17.577   2.712  21.032  1.00  0.00           H  
+ATOM    548   H2 SPC    94      17.853   3.768  19.817  1.00  0.00           H  
+ATOM    549    O SPC    95      24.882   1.831  15.733  1.00  0.00           O  
+ATOM    550   H1 SPC    95      25.540   1.134  15.447  1.00  0.00           H  
+ATOM    551   H2 SPC    95      25.182   2.727  15.405  1.00  0.00           H  
+ATOM    552    O SPC    96       1.798  12.257  13.339  1.00  0.00           O  
+ATOM    553   H1 SPC    96       2.693  11.812  13.387  1.00  0.00           H  
+ATOM    554   H2 SPC    96       1.099  11.577  13.117  1.00  0.00           H  
+ATOM    555    O SPC    97      23.919  13.416  16.279  1.00  0.00           O  
+ATOM    556   H1 SPC    97      22.924  13.510  16.233  1.00  0.00           H  
+ATOM    557   H2 SPC    97      24.273  13.988  17.019  1.00  0.00           H  
+ATOM    558    O SPC    98       1.285  12.800   5.118  1.00  0.00           O  
+ATOM    559   H1 SPC    98       0.812  13.133   5.933  1.00  0.00           H  
+ATOM    560   H2 SPC    98       1.074  13.395   4.343  1.00  0.00           H  
+ATOM    561    O SPC    99      23.846  12.106   7.927  1.00  0.00           O  
+ATOM    562   H1 SPC    99      23.104  11.507   7.628  1.00  0.00           H  
+ATOM    563   H2 SPC    99      23.575  13.061   7.800  1.00  0.00           H  
+ATOM    564    O SPC   100       0.520  10.625   1.841  1.00  0.00           O  
+ATOM    565   H1 SPC   100       0.842  10.641   2.788  1.00  0.00           H  
+ATOM    566   H2 SPC   100       0.889  11.414   1.350  1.00  0.00           H  
+ATOM    567    O SPC   101       0.602  14.264   2.661  1.00  0.00           O  
+ATOM    568   H1 SPC   101       1.322  14.112   1.984  1.00  0.00           H  
+ATOM    569   H2 SPC   101      -0.269  13.925   2.304  1.00  0.00           H  
+ATOM    570    O SPC   102      26.321   8.416   4.919  1.00  0.00           O  
+ATOM    571   H1 SPC   102      25.775   8.888   5.611  1.00  0.00           H  
+ATOM    572   H2 SPC   102      26.424   7.455   5.175  1.00  0.00           H  
+ATOM    573    O SPC   103      24.539  15.436  18.750  1.00  0.00           O  
+ATOM    574   H1 SPC   103      24.141  16.336  18.930  1.00  0.00           H  
+ATOM    575   H2 SPC   103      23.911  14.725  19.067  1.00  0.00           H  
+ATOM    576    O SPC   104       1.965   6.909  18.582  1.00  0.00           O  
+ATOM    577   H1 SPC   104       1.673   6.188  19.210  1.00  0.00           H  
+ATOM    578   H2 SPC   104       1.614   6.716  17.666  1.00  0.00           H  
+ATOM    579    O SPC   105      26.115   9.341   9.983  1.00  0.00           O  
+ATOM    580   H1 SPC   105      26.904   8.833   9.641  1.00  0.00           H  
+ATOM    581   H2 SPC   105      26.403   9.944  10.728  1.00  0.00           H  
+ATOM    582    O SPC   106       2.876  18.601   9.014  1.00  0.00           O  
+ATOM    583   H1 SPC   106       3.273  17.956   9.667  1.00  0.00           H  
+ATOM    584   H2 SPC   106       3.358  18.530   8.141  1.00  0.00           H  
+ATOM    585    O SPC   107       1.245  10.221   4.500  1.00  0.00           O  
+ATOM    586   H1 SPC   107       0.662   9.700   5.123  1.00  0.00           H  
+ATOM    587   H2 SPC   107       1.118  11.200   4.666  1.00  0.00           H  
+ATOM    588    O SPC   108       3.411   2.574   5.422  1.00  0.00           O  
+ATOM    589   H1 SPC   108       2.956   3.365   5.014  1.00  0.00           H  
+ATOM    590   H2 SPC   108       4.367   2.800   5.611  1.00  0.00           H  
+ATOM    591    O SPC   109       1.780   3.866   3.797  1.00  0.00           O  
+ATOM    592   H1 SPC   109       2.038   4.772   3.463  1.00  0.00           H  
+ATOM    593   H2 SPC   109       1.015   3.516   3.256  1.00  0.00           H  
+ATOM    594    O SPC   110       2.715  18.729   6.229  1.00  0.00           O  
+ATOM    595   H1 SPC   110       2.720  17.982   5.564  1.00  0.00           H  
+ATOM    596   H2 SPC   110       3.101  19.551   5.809  1.00  0.00           H  
+ATOM    597    O SPC   111      22.878  13.880   3.901  1.00  0.00           O  
+ATOM    598   H1 SPC   111      22.413  13.612   4.744  1.00  0.00           H  
+ATOM    599   H2 SPC   111      23.839  14.073   4.097  1.00  0.00           H  
+ATOM    600    O SPC   112       3.617   5.961   5.521  1.00  0.00           O  
+ATOM    601   H1 SPC   112       4.024   5.242   6.085  1.00  0.00           H  
+ATOM    602   H2 SPC   112       3.974   6.850   5.806  1.00  0.00           H  
+ATOM    603    O SPC   113      24.422   7.751  13.389  1.00  0.00           O  
+ATOM    604   H1 SPC   113      24.196   7.067  12.695  1.00  0.00           H  
+ATOM    605   H2 SPC   113      23.723   8.466  13.391  1.00  0.00           H  
+ATOM    606    O SPC   114      26.430  10.947  16.146  1.00  0.00           O  
+ATOM    607   H1 SPC   114      27.224  11.000  16.752  1.00  0.00           H  
+ATOM    608   H2 SPC   114      25.809  10.234  16.472  1.00  0.00           H  
+ATOM    609    O SPC   115       1.049  18.552  11.161  1.00  0.00           O  
+ATOM    610   H1 SPC   115       1.110  18.823  10.200  1.00  0.00           H  
+ATOM    611   H2 SPC   115       1.603  17.734  11.314  1.00  0.00           H  
+ATOM    612    O SPC   116       3.005   1.298  18.698  1.00  0.00           O  
+ATOM    613   H1 SPC   116       3.534   2.125  18.510  1.00  0.00           H  
+ATOM    614   H2 SPC   116       2.763   1.270  19.668  1.00  0.00           H  
+ATOM    615    O SPC   117      26.598  10.908  12.079  1.00  0.00           O  
+ATOM    616   H1 SPC   117      25.918  11.051  12.798  1.00  0.00           H  
+ATOM    617   H2 SPC   117      27.516  10.953  12.474  1.00  0.00           H  
+ATOM    618    O SPC   118      23.342   3.752  18.667  1.00  0.00           O  
+ATOM    619   H1 SPC   118      24.175   4.251  18.430  1.00  0.00           H  
+ATOM    620   H2 SPC   118      22.682   4.381  19.077  1.00  0.00           H  
+ATOM    621    O SPC   119       3.517  17.630  16.643  1.00  0.00           O  
+ATOM    622   H1 SPC   119       4.514  17.693  16.598  1.00  0.00           H  
+ATOM    623   H2 SPC   119       3.192  18.074  17.478  1.00  0.00           H  
+ATOM    624    O SPC   120      25.214   1.462  18.547  1.00  0.00           O  
+ATOM    625   H1 SPC   120      25.228   1.684  17.572  1.00  0.00           H  
+ATOM    626   H2 SPC   120      24.535   2.033  19.009  1.00  0.00           H  
+ATOM    627    O SPC   121       0.544  13.127   7.849  1.00  0.00           O  
+ATOM    628   H1 SPC   121      -0.134  12.468   8.174  1.00  0.00           H  
+ATOM    629   H2 SPC   121       0.538  13.932   8.443  1.00  0.00           H  
+ATOM    630    O SPC   122       0.483  16.688   4.060  1.00  0.00           O  
+ATOM    631   H1 SPC   122       0.246  15.885   3.513  1.00  0.00           H  
+ATOM    632   H2 SPC   122      -0.018  16.663   4.925  1.00  0.00           H  
+ATOM    633    O SPC   123       2.700   7.033   8.371  1.00  0.00           O  
+ATOM    634   H1 SPC   123       3.508   7.041   8.961  1.00  0.00           H  
+ATOM    635   H2 SPC   123       2.819   6.348   7.652  1.00  0.00           H  
+ATOM    636    O SPC   124      25.601   5.623  10.942  1.00  0.00           O  
+ATOM    637   H1 SPC   124      26.518   5.406  10.607  1.00  0.00           H  
+ATOM    638   H2 SPC   124      25.335   4.958  11.640  1.00  0.00           H  
+ATOM    639    O SPC   125       2.679   1.302   2.905  1.00  0.00           O  
+ATOM    640   H1 SPC   125       3.629   1.006   3.005  1.00  0.00           H  
+ATOM    641   H2 SPC   125       2.476   2.007   3.584  1.00  0.00           H  
+ATOM    642    O SPC   126       2.840  16.317  12.099  1.00  0.00           O  
+ATOM    643   H1 SPC   126       3.113  15.972  12.997  1.00  0.00           H  
+ATOM    644   H2 SPC   126       2.173  15.693  11.691  1.00  0.00           H  
+ATOM    645    O SPC   127       1.342   6.630   4.320  1.00  0.00           O  
+ATOM    646   H1 SPC   127       0.648   6.245   4.929  1.00  0.00           H  
+ATOM    647   H2 SPC   127       2.225   6.647   4.789  1.00  0.00           H  
+ATOM    648    O SPC   128      25.243   5.398   2.478  1.00  0.00           O  
+ATOM    649   H1 SPC   128      26.163   5.688   2.741  1.00  0.00           H  
+ATOM    650   H2 SPC   128      25.119   5.533   1.495  1.00  0.00           H  
+ATOM    651    O SPC   129       4.116   2.589   9.891  1.00  0.00           O  
+ATOM    652   H1 SPC   129       3.309   2.104   9.553  1.00  0.00           H  
+ATOM    653   H2 SPC   129       3.897   3.033  10.760  1.00  0.00           H  
+ATOM    654    O SPC   130      26.607  18.699  14.735  1.00  0.00           O  
+ATOM    655   H1 SPC   130      27.554  19.008  14.834  1.00  0.00           H  
+ATOM    656   H2 SPC   130      26.597  17.762  14.385  1.00  0.00           H  
+ATOM    657    O SPC   131      26.372  12.684   2.074  1.00  0.00           O  
+ATOM    658   H1 SPC   131      26.893  13.385   1.587  1.00  0.00           H  
+ATOM    659   H2 SPC   131      25.527  12.491   1.576  1.00  0.00           H  
+ATOM    660    O SPC   132      23.812  14.967   7.121  1.00  0.00           O  
+ATOM    661   H1 SPC   132      24.197  15.006   6.198  1.00  0.00           H  
+ATOM    662   H2 SPC   132      23.813  15.884   7.521  1.00  0.00           H  
+ATOM    663    O SPC   133       2.108  12.809  18.973  1.00  0.00           O  
+ATOM    664   H1 SPC   133       1.942  13.016  18.009  1.00  0.00           H  
+ATOM    665   H2 SPC   133       3.015  13.141  19.234  1.00  0.00           H  
+ATOM    666    O SPC   134       0.682  14.342  11.973  1.00  0.00           O  
+ATOM    667   H1 SPC   134       1.014  13.536  12.464  1.00  0.00           H  
+ATOM    668   H2 SPC   134      -0.119  14.094  11.429  1.00  0.00           H  
+ATOM    669    O SPC   135      25.381  14.926   4.575  1.00  0.00           O  
+ATOM    670   H1 SPC   135      26.099  14.385   5.013  1.00  0.00           H  
+ATOM    671   H2 SPC   135      25.723  15.298   3.712  1.00  0.00           H  
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+ENDMDL

gradio_molecule3d/LICENSE

@@ -0,0 +1,7 @@
+Copyright 2023 Simon Dürr
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

gradio_molecule3d/README.md

@@ -0,0 +1,438 @@
+---
+tags: [gradio-custom-component, File]
+title: gradio_molecule3d
+short_description: A gradio custom component
+colorFrom: blue
+colorTo: yellow
+sdk: gradio
+pinned: false
+app_file: space.py
+---
+
+# `gradio_molecule3d`
+<a href="https://pypi.org/project/gradio_molecule3d/" target="_blank"><img alt="PyPI - Version" src="https://img.shields.io/pypi/v/gradio_molecule3d"></a>  
+
+Python library for easily interacting with trained machine learning models
+
+## Installation
+
+```bash
+pip install gradio_molecule3d
+```
+
+## Usage
+
+```python
+
+import gradio as gr
+from gradio_molecule3d import Molecule3D
+
+
+example = Molecule3D().example_value()
+
+
+reps =    [
+    {
+      "model": 0,
+      "chain": "",
+      "resname": "",
+      "style": "cartoon",
+      "color": "hydrophobicity",
+      # "residue_range": "",
+      "around": 0,
+      "byres": False,
+      # "visible": False,
+      # "opacity": 0.5
+    }
+  ]
+
+
+
+def predict(x):
+    print("predict function", x)
+    print(x.name)
+    return x
+
+# def update_color(mol, color):
+#     reps[0]['color'] = color
+#     print(reps)
+#     return Molecule3D(mol, reps=reps)
+
+with gr.Blocks() as demo:
+    gr.Markdown("# Molecule3D")
+    # color_choices = ['redCarbon', 'greenCarbon', 'orangeCarbon', 'blackCarbon', 'blueCarbon', 'grayCarbon', 'cyanCarbon']
+
+    inp = Molecule3D(label="Molecule3D", reps=reps)
+    # cdr_color = gr.Dropdown(choices=color_choices, label="CDR color", value='redCarbon')
+    out = Molecule3D(label="Output", reps=reps)
+    # cdr_color.change(update_color, inputs=[inp,cdr_color], outputs=out)
+    btn = gr.Button("Predict")
+    gr.Markdown(""" 
+    You can configure the default rendering of the molecule by adding a list of representations
+    <pre>
+        reps =    [
+        {
+          "model": 0,
+          "style": "cartoon",
+          "color": "whiteCarbon",
+          "residue_range": "",
+          "around": 0,
+          "opacity":1
+          
+        },
+        {
+          "model": 0,
+          "chain": "A",
+          "resname": "HIS",
+          "style": "stick",
+          "color": "red"
+        }
+      ]
+    </pre>
+    """)
+    btn.click(predict, inputs=inp, outputs=out)
+
+
+if __name__ == "__main__":
+    demo.launch()
+
+```
+
+## `Molecule3D`
+
+### Initialization
+
+<table>
+<thead>
+<tr>
+<th align="left">name</th>
+<th align="left" style="width: 25%;">type</th>
+<th align="left">default</th>
+<th align="left">description</th>
+</tr>
+</thead>
+<tbody>
+<tr>
+<td align="left"><code>value</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+str | list[str] | Callable | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">Default file(s) to display, given as a str file path or URL, or a list of str file paths / URLs. If callable, the function will be called whenever the app loads to set the initial value of the component.</td>
+</tr>
+
+<tr>
+<td align="left"><code>reps</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Any | None
+```
+
+</td>
+<td align="left"><code>[]</code></td>
+<td align="left">None</td>
+</tr>
+
+<tr>
+<td align="left"><code>config</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Any | None
+```
+
+</td>
+<td align="left"><code>{
+    "backgroundColor": "white",
+    "orthographic": False,
+    "disableFog": False,
+    "unitCell": True,
+}</code></td>
+<td align="left">dictionary of config options</td>
+</tr>
+
+<tr>
+<td align="left"><code>confidenceLabel</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+str | None
+```
+
+</td>
+<td align="left"><code>"pLDDT"</code></td>
+<td align="left">label for confidence values stored in the bfactor column of a pdb file</td>
+</tr>
+
+<tr>
+<td align="left"><code>file_count</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Literal["single", "multiple", "directory"]
+```
+
+</td>
+<td align="left"><code>"single"</code></td>
+<td align="left">if single, allows user to upload one file. If "multiple", user uploads multiple files. If "directory", user uploads all files in selected directory. Return type will be list for each file in case of "multiple" or "directory".</td>
+</tr>
+
+<tr>
+<td align="left"><code>file_types</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+list[str] | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">List of file extensions or types of files to be uploaded (e.g. ['image', '.json', '.mp4']). "file" allows any file to be uploaded, "image" allows only image files to be uploaded, "audio" allows only audio files to be uploaded, "video" allows only video files to be uploaded, "text" allows only text files to be uploaded.</td>
+</tr>
+
+<tr>
+<td align="left"><code>type</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Literal["filepath", "binary"]
+```
+
+</td>
+<td align="left"><code>"filepath"</code></td>
+<td align="left">Type of value to be returned by component. "file" returns a temporary file object with the same base name as the uploaded file, whose full path can be retrieved by file_obj.name, "binary" returns an bytes object.</td>
+</tr>
+
+<tr>
+<td align="left"><code>label</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+str | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">The label for this component. Appears above the component and is also used as the header if there are a table of examples for this component. If None and used in a `gr.Interface`, the label will be the name of the parameter this component is assigned to.</td>
+</tr>
+
+<tr>
+<td align="left"><code>every</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Timer | float | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">Continously calls `value` to recalculate it if `value` is a function (has no effect otherwise). Can provide a Timer whose tick resets `value`, or a float that provides the regular interval for the reset Timer.</td>
+</tr>
+
+<tr>
+<td align="left"><code>inputs</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+Component | Sequence[Component] | set[Component] | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">Components that are used as inputs to calculate `value` if `value` is a function (has no effect otherwise). `value` is recalculated any time the inputs change.</td>
+</tr>
+
+<tr>
+<td align="left"><code>show_label</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">if True, will display label.</td>
+</tr>
+
+<tr>
+<td align="left"><code>container</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool
+```
+
+</td>
+<td align="left"><code>True</code></td>
+<td align="left">If True, will place the component in a container - providing some extra padding around the border.</td>
+</tr>
+
+<tr>
+<td align="left"><code>scale</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+int | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">relative size compared to adjacent Components. For example if Components A and B are in a Row, and A has scale=2, and B has scale=1, A will be twice as wide as B. Should be an integer. scale applies in Rows, and to top-level Components in Blocks where fill_height=True.</td>
+</tr>
+
+<tr>
+<td align="left"><code>min_width</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+int
+```
+
+</td>
+<td align="left"><code>160</code></td>
+<td align="left">minimum pixel width, will wrap if not sufficient screen space to satisfy this value. If a certain scale value results in this Component being narrower than min_width, the min_width parameter will be respected first.</td>
+</tr>
+
+<tr>
+<td align="left"><code>height</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+int | float | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">The maximum height of the file component, specified in pixels if a number is passed, or in CSS units if a string is passed. If more files are uploaded than can fit in the height, a scrollbar will appear.</td>
+</tr>
+
+<tr>
+<td align="left"><code>interactive</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">if True, will allow users to upload a file; if False, can only be used to display files. If not provided, this is inferred based on whether the component is used as an input or output.</td>
+</tr>
+
+<tr>
+<td align="left"><code>visible</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool
+```
+
+</td>
+<td align="left"><code>True</code></td>
+<td align="left">If False, component will be hidden.</td>
+</tr>
+
+<tr>
+<td align="left"><code>elem_id</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+str | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">An optional string that is assigned as the id of this component in the HTML DOM. Can be used for targeting CSS styles.</td>
+</tr>
+
+<tr>
+<td align="left"><code>elem_classes</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+list[str] | str | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">An optional list of strings that are assigned as the classes of this component in the HTML DOM. Can be used for targeting CSS styles.</td>
+</tr>
+
+<tr>
+<td align="left"><code>render</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool
+```
+
+</td>
+<td align="left"><code>True</code></td>
+<td align="left">If False, component will not render be rendered in the Blocks context. Should be used if the intention is to assign event listeners now but render the component later.</td>
+</tr>
+
+<tr>
+<td align="left"><code>key</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+int | str | None
+```
+
+</td>
+<td align="left"><code>None</code></td>
+<td align="left">if assigned, will be used to assume identity across a re-render. Components that have the same key across a re-render will have their value preserved.</td>
+</tr>
+
+<tr>
+<td align="left"><code>showviewer</code></td>
+<td align="left" style="width: 25%;">
+
+```python
+bool
+```
+
+</td>
+<td align="left"><code>True</code></td>
+<td align="left">If True, will display the 3Dmol.js viewer. If False, will not display the 3Dmol.js viewer.</td>
+</tr>
+</tbody></table>
+
+
+### Events
+
+| name | description |
+|:-----|:------------|
+| `change` | Triggered when the value of the Molecule3D changes either because of user input (e.g. a user types in a textbox) OR because of a function update (e.g. an image receives a value from the output of an event trigger). See `.input()` for a listener that is only triggered by user input. |
+| `select` | Event listener for when the user selects or deselects the Molecule3D. Uses event data gradio.SelectData to carry `value` referring to the label of the Molecule3D, and `selected` to refer to state of the Molecule3D. See EventData documentation on how to use this event data |
+| `clear` | This listener is triggered when the user clears the Molecule3D using the clear button for the component. |
+| `upload` | This listener is triggered when the user uploads a file into the Molecule3D. |
+| `delete` | This listener is triggered when the user deletes and item from the Molecule3D. Uses event data gradio.DeletedFileData to carry `value` referring to the file that was deleted as an instance of FileData. See EventData documentation on how to use this event data |
+
+
+
+### User function
+
+The impact on the users predict function varies depending on whether the component is used as an input or output for an event (or both).
+
+- When used as an Input, the component only impacts the input signature of the user function.
+- When used as an output, the component only impacts the return signature of the user function.
+
+The code snippet below is accurate in cases where the component is used as both an input and an output.
+
+- **As output:** Is passed, passes the file as a `str` or `bytes` object, or a list of `str` or list of `bytes` objects, depending on `type` and `file_count`.
+- **As input:** Should return, expects a `str` filepath or URL, or a `list[str]` of filepaths/URLs.
+
+ ```python
+ def predict(
+     value: bytes | str | list[bytes] | list[str] | None
+ ) -> str | list[str] | None:
+     return value
+ ```
+ 

gradio_molecule3d/backend/gradio_molecule3d/__init__.py

@@ -0,0 +1,4 @@
+
+from .molecule3d import Molecule3D
+
+__all__ = ['Molecule3D']

gradio_molecule3d/backend/gradio_molecule3d/molecule3d.py

@@ -87,9 +87,11 @@ def find_minimum_repeats(atoms, min_length):
     """
     Find the minimum number of repeats in each unit cell direction
     to meet at least `min_length` angstroms.
+
     Parameters:
         atoms (ase.Atoms): The ASE Atoms object.
         min_length (float): The minimum length required in each direction.
+
     Returns:
         tuple: A tuple of integers representing the number of repeats
                in the x, y, and z directions.
@@ -125,6 +127,7 @@ def convert_file_to_pdb(file_path: str | Path, gradio_cache: str | Path) -> str:
 class Molecule3D(Component):
     """
     Creates a file component that allows uploading one or more generic files (when used as an input) or displaying generic files or URLs for download (as output).
+
     Demo: zip_files, zip_to_json
     """
 

gradio_molecule3d/demo/app.py

@@ -1,3 +1,4 @@
+
 import gradio as gr
 from gradio_molecule3d import Molecule3D
 
@@ -68,4 +69,4 @@ with gr.Blocks() as demo:
 
 
 if __name__ == "__main__":
-    demo.launch()
+    demo.launch()

gradio_molecule3d/demo/css.css

@@ -154,4 +154,4 @@ h2 + h3 {
 
 .gap {
 	gap: 0;
-}
+}

gradio_molecule3d/demo/requirements.txt

@@ -0,0 +1 @@
+gradio_molecule3d

gradio_molecule3d/frontend/Example.svelte

@@ -27,4 +27,4 @@
 		padding: var(--size-1) var(--size-2);
 		text-align: left;
 	}
-</style>
+</style>

gradio_molecule3d/frontend/Index.svelte

@@ -9,27 +9,33 @@
 
 <script lang="ts">
   import "./style.css";
+
   import type { Gradio, SelectData } from "@gradio/utils";
   import File from "./shared/File.svelte";
   import FileUpload from "./shared/FileUpload.svelte";
   import type { FileData } from "@gradio/client";
   import { Block, UploadText } from "@gradio/atoms";
+
   import { StatusTracker } from "@gradio/statustracker";
   import type { LoadingStatus } from "@gradio/statustracker";
+
   export let elem_id = "";
   export let elem_classes: string[] = [];
   export let visible = true;
   export let value: null | FileData | FileData[];
+
   export let interactive: boolean;
   export let root: string;
   export let label: string;
   export let show_label: boolean;
   export let height: number | undefined = undefined;
+
   //Molecule3D specific arguments
   export let reps: any = [];
   export let config: any = {};
   export let confidenceLabel: string = "";
   export let showviewer: boolean = true;
+
   export let _selectable = false;
   export let loading_status: LoadingStatus;
   export let container = true;
@@ -46,23 +52,30 @@
   }>;
   export let file_count: "single" | "multiple" | "directory";
   export let file_types: string[] = ["file"];
+
   let old_value = value;
   $: if (JSON.stringify(old_value) !== JSON.stringify(value)) {
     gradio.dispatch("change");
     old_value = value;
+
     moldata = null;
     retrieveContent(value);
   }
+
   $: if (JSON.stringify(reps) !== JSON.stringify(reps)) {
     gradio.dispatch("change");
     old_value = value;
+
     // console.log("reps changed");
     // console.log(reps);
+
     moldata = null;
     retrieveContent(value);
   }
+
   let dragging = false;
   let pending_upload = false;
+
   let keys_for_reps = {
     model: {
       type: Number,
@@ -323,4 +336,4 @@
       </div>
     </div>
   {/if}
-</Block>
+</Block>

gradio_molecule3d/frontend/package-lock.json

@@ -6513,4 +6513,3 @@
     }
   }
 }
-

gradio_molecule3d/frontend/shared/Example.svelte

@@ -1,30 +0,0 @@
-<script lang="ts">
-	import type { FileData } from "@gradio/client";
-
-	export let value: FileData | null;
-	export let type: "gallery" | "table";
-	export let selected = false;
-</script>
-
-<div
-	class:table={type === "table"}
-	class:gallery={type === "gallery"}
-	class:selected
->
-	{value ? (Array.isArray(value) ? value.join(", ") : value) : ""}
-</div>
-
-<style>
-	div {
-		overflow: hidden;
-		text-overflow: ellipsis;
-		white-space: nowrap;
-	}
-	.gallery {
-		display: flex;
-		align-items: center;
-		cursor: pointer;
-		padding: var(--size-1) var(--size-2);
-		text-align: left;
-	}
-</style>

gradio_molecule3d/frontend/shared/File.svelte

@@ -0,0 +1,39 @@
+<script lang="ts">
+  import type { FileData } from "@gradio/client";
+  import { BlockLabel, Empty } from "@gradio/atoms";
+  import { File } from "@gradio/icons";
+  import FilePreview from "./FilePreview.svelte";
+  import type { I18nFormatter } from "@gradio/utils";
+
+  import MolecularViewer from "./MolecularViewer.svelte";
+
+  export let value: FileData | FileData[] | null = null;
+  export let label: string;
+  export let show_label = true;
+  export let selectable = false;
+  export let height: number | undefined = undefined;
+  export let i18n: I18nFormatter;
+
+  export let config = {};
+  export let confidenceLabel = "";
+  export let representations = [];
+  export let moldata = null;
+  export let molviewer = false;
+</script>
+
+<BlockLabel
+  {show_label}
+  float={value === null}
+  Icon={File}
+  label={label || "File"}
+/>
+
+{#if value && (Array.isArray(value) ? value.length > 0 : true)}
+  <!-- <FilePreview {i18n} {selectable} on:select {value} {height} /> -->
+
+  {#if moldata != null && molviewer}
+    <MolecularViewer {moldata} {config} {confidenceLabel} {representations} />
+  {/if}
+{:else}
+  <Empty unpadded_box={true} size="large"><File /></Empty>
+{/if}

gradio_molecule3d/frontend/shared/FilePreview.svelte

@@ -0,0 +1,197 @@
+<script lang="ts">
+	import type { FileData } from "@gradio/client";
+	import { prettyBytes } from "./utils";
+	import { createEventDispatcher } from "svelte";
+	import type { I18nFormatter, SelectData } from "@gradio/utils";
+	import { DownloadLink } from "@gradio/wasm/svelte";
+
+	const dispatch = createEventDispatcher<{
+		select: SelectData;
+		change: FileData[] | FileData;
+		delete: FileData;
+	}>();
+	export let value: FileData | FileData[];
+	export let selectable = false;
+	export let height: number | undefined = undefined;
+	export let i18n: I18nFormatter;
+
+	function split_filename(filename: string): [string, string] {
+		const last_dot = filename.lastIndexOf(".");
+		if (last_dot === -1) {
+			return [filename, ""];
+		}
+		return [filename.slice(0, last_dot), filename.slice(last_dot)];
+	}
+
+	$: normalized_files = (Array.isArray(value) ? value : [value]).map((file) => {
+		const [filename_stem, filename_ext] = split_filename(file.orig_name ?? "");
+		return {
+			...file,
+			filename_stem,
+			filename_ext
+		};
+	});
+
+	function handle_row_click(
+		event: MouseEvent & { currentTarget: HTMLTableRowElement },
+		index: number
+	): void {
+		const tr = event.currentTarget;
+		const should_select =
+			event.target === tr || // Only select if the click is on the row itself
+			(tr &&
+				tr.firstElementChild &&
+				event.composedPath().includes(tr.firstElementChild)); // Or if the click is on the name column
+
+		if (should_select) {
+			dispatch("select", { value: normalized_files[index].orig_name, index });
+		}
+	}
+
+	function remove_file(index: number): void {
+		const removed = normalized_files.splice(index, 1);
+		normalized_files = [...normalized_files];
+		value = normalized_files;
+		dispatch("delete", removed[0]);
+		dispatch("change", normalized_files);
+	}
+</script>
+
+<div
+	class="file-preview-holder"
+	style="max-height: {typeof height === undefined ? 'auto' : height + 'px'};"
+>
+	<table class="file-preview">
+		<tbody>
+			{#each normalized_files as file, i (file)}
+				<tr
+					class="file"
+					class:selectable
+					on:click={(event) => {
+						handle_row_click(event, i);
+					}}
+				>
+					<td class="filename" aria-label={file.orig_name}>
+						<span class="stem">{file.filename_stem}</span>
+						<span class="ext">{file.filename_ext}</span>
+					</td>
+
+					<td class="download">
+						{#if file.url}
+							<DownloadLink
+								href={file.url}
+								download={window.__is_colab__ ? null : file.orig_name}
+							>
+								{@html file.size != null
+									? prettyBytes(file.size)
+									: "(size unknown)"}&nbsp;&#8675;
+							</DownloadLink>
+						{:else}
+							{i18n("file.uploading")}
+						{/if}
+					</td>
+
+					{#if normalized_files.length > 1}
+						<td>
+							<button
+								class="label-clear-button"
+								aria-label="Remove this file"
+								on:click={() => {
+									remove_file(i);
+								}}
+								on:keydown={(event) => {
+									if (event.key === "Enter") {
+										remove_file(i);
+									}
+								}}
+								>×
+							</button>
+						</td>
+					{/if}
+				</tr>
+			{/each}
+		</tbody>
+	</table>
+</div>
+
+<style>
+	.label-clear-button {
+		color: var(--body-text-color-subdued);
+		position: relative;
+		left: -3px;
+	}
+
+	.label-clear-button:hover {
+		color: var(--body-text-color);
+	}
+
+	.file-preview {
+		table-layout: fixed;
+		width: var(--size-full);
+		max-height: var(--size-60);
+		overflow-y: auto;
+		margin-top: var(--size-1);
+		color: var(--body-text-color);
+	}
+
+	.file-preview-holder {
+		overflow: auto;
+	}
+
+	.file {
+		display: flex;
+		width: var(--size-full);
+	}
+
+	.file > * {
+		padding: var(--size-1) var(--size-2-5);
+	}
+
+	.filename {
+		flex-grow: 1;
+		display: flex;
+		overflow: hidden;
+	}
+	.filename .stem {
+		overflow: hidden;
+		text-overflow: ellipsis;
+		white-space: nowrap;
+	}
+	.filename .ext {
+		white-space: nowrap;
+	}
+
+	.download {
+		min-width: 8rem;
+		width: 10%;
+		white-space: nowrap;
+		text-align: right;
+	}
+	.download:hover {
+		text-decoration: underline;
+	}
+	.download > :global(a) {
+		color: var(--link-text-color);
+	}
+
+	.download > :global(a:hover) {
+		color: var(--link-text-color-hover);
+	}
+	.download > :global(a:visited) {
+		color: var(--link-text-color-visited);
+	}
+	.download > :global(a:active) {
+		color: var(--link-text-color-active);
+	}
+	.selectable {
+		cursor: pointer;
+	}
+
+	tbody > tr:nth-child(even) {
+		background: var(--block-background-fill);
+	}
+
+	tbody > tr:nth-child(odd) {
+		background: var(--table-odd-background-fill);
+	}
+</style>

gradio_molecule3d/frontend/shared/FileRetrieval.svelte

@@ -0,0 +1,159 @@
+<script lang="ts">
+  import { createEventDispatcher, tick, getContext } from "svelte";
+
+  import { FileData } from "@gradio/client";
+  import LoadingSpinner from "./loading_spinner.svelte";
+  let uploaded_files;
+  const dispatch = createEventDispatcher();
+
+  import type { Client } from "@Gradio Uptime/client";
+  export let upload: Client["upload"];
+
+  export let root: string;
+  async function handle_upload(file_data: FileData): Promise<void> {
+    await tick();
+    const upload_id = Math.random().toString(36).substring(2, 15);
+    uploaded_files = await upload([file_data], root, upload_id);
+    dispatch("load", uploaded_files[0]);
+  }
+  let loading = false;
+  async function fetchFromDB(identifier, database): Promise<void> {
+    let dbs = {
+      pdb_assym: {
+        url: "https://files.rcsb.org/view/",
+        ext: ".pdb",
+      },
+      pdb_bioass: {
+        url: "https://files.rcsb.org/view/",
+        ext: ".pdb1",
+      },
+      af: {
+        url: "https://alphafold.ebi.ac.uk/files/AF-",
+        ext: "-F1-model_v4.pdb",
+      },
+      esm: {
+        url: "https://api.esmatlas.com/fetchPredictedStructure/",
+        ext: ".pdb",
+      },
+      // pubchem: "pubchem",
+      // text: "text",
+    };
+    let url = dbs[database]["url"];
+    let ext = dbs[database]["ext"];
+    // load the file and save blob
+    // emulate file upload by fetching from the db and triggering upload
+    // check if response status is 200, then return blob
+    loading = true;
+    let file = null;
+    try {
+      file = await fetch(url + identifier + ext)
+        .then((r) => {
+          loading = false;
+          if (r.status == 200) {
+            return r.blob();
+          } else {
+            dispatch("notfound");
+          }
+        })
+        .then((blob) => {
+          return new File([blob], identifier + ".pdb", { type: "text/plain" });
+        });
+    } catch (error) {
+      loading = false;
+      dispatch("notfound");
+    }
+    let file_data = new FileData({
+      path: identifier + ".pdb",
+      orig_name: identifier + ".pdb",
+      blob: file,
+      size: file.size,
+      mime_type: file.type,
+      is_stream: false,
+    });
+    await handle_upload(file_data);
+  }
+  let selectedValue = "pdb_assym";
+  let placeholder = "";
+  let textInput = "";
+  function handleSelect(event) {
+    selectedValue = event.target.value;
+  }
+  let placeholders = {
+    pdb_assym: "Enter PDB identifier",
+    pdb_bioass: "Enter PDB identifier",
+    af: "Enter UniProt identifier",
+    esm: "Enter MGnify protein identifier",
+    // pubchem: "Enter PubChem identifier",
+    // text: "Enter molecule in PDB or mol2 format",
+  };
+  $: placeholder = placeholders[selectedValue];
+  function isEnterPressed(event) {
+    if (event.key === "Enter") {
+      fetchFromDB(textInput, selectedValue);
+    }
+  }
+</script>
+
+<style>
+  .py {
+    padding: 10px 0;
+  }
+  .btn {
+    margin: 0 5px;
+    padding: 3px 15px;
+    border: var(--button-border-width) solid
+      var(--button-secondary-border-color);
+    background: var(--button-secondary-background-fill);
+    color: var(--button-secondary-text-color);
+    border-radius: var(--button-large-radius);
+    padding: var(--button-large-padding);
+    font-weight: var(--button-large-text-weight);
+    font-size: var(--button-large-text-size);
+    cursor: pointer;
+  }
+  .btn:hover {
+    border-color: var(--button-secondary-border-color-hover);
+    background: var(--button-secondary-background-fill-hover);
+    color: var(--button-secondary-text-color-hover);
+    box-shadow: var(--button-shadow-hover);
+  }
+  .or {
+    color: var(--body-text-color-subdued);
+    text-align: center;
+    display: block;
+  }
+  .wfull {
+    width: 100%;
+  }
+  .mt-2 {
+    margin-top: 2rem;
+  }
+  .input {
+    box-shadow: var(--input-shadow);
+    background: var(--input-background-fill);
+    border: var(--input-border-width) solid var(--input-border-color);
+    border-radius: var(--input-radius);
+    margin: 0 5px;
+  }
+  .select {
+    outline: none;
+    border: none;
+  }
+  .flex {
+    display: flex;
+    justify-content: space-between;
+  }
+  .inp {
+    width: 100%;
+    border: 0 #fff !important;
+    outline: none !important;
+  }
+  .inp:focus,
+  .inp:hover {
+    border: 0 !important;
+    outline: none !important;
+  }
+  .text-center {
+    text-align: center;
+  }
+</style>

gradio_molecule3d/frontend/shared/FileUpload.svelte

@@ -0,0 +1,100 @@
+<script lang="ts">
+  import { createEventDispatcher, tick } from "svelte";
+  import { Upload, ModifyUpload } from "@gradio/upload";
+  import type { FileData, Client } from "@gradio/client";
+  import { BlockLabel } from "@gradio/atoms";
+  import { File } from "@gradio/icons";
+  import FileRetrieval from "./FileRetrieval.svelte";
+
+  import FilePreview from "./FilePreview.svelte";
+  import type { I18nFormatter } from "@gradio/utils";
+  import MolecularViewer from "./MolecularViewer.svelte";
+
+  export let value: null | FileData | FileData[];
+
+  export let label: string;
+  export let show_label = true;
+  export let file_count: "single" | "multiple" | "directory" = "single";
+  export let file_types: string[] | null = null;
+  export let selectable = false;
+  export let root: string;
+  export let height: number | undefined = undefined;
+  export let i18n: I18nFormatter;
+  export let max_file_size: number | null = null;
+  export let upload: Client["upload"];
+  export let stream_handler: Client["stream"];
+
+  export let config = {};
+  export let confidenceLabel = "";
+  export let representations = [];
+  export let moldata = null;
+  export let molviewer = false;
+
+  async function handle_upload({
+    detail,
+  }: CustomEvent<FileData | FileData[]>): Promise<void> {
+    value = detail;
+    console.log("upload", detail);
+
+    await tick();
+    dispatch("change", value);
+    dispatch("upload", detail);
+  }
+
+  function handle_clear(): void {
+    value = null;
+    oldata = null;
+    dispatch("change", null);
+    dispatch("clear");
+  }
+
+  const dispatch = createEventDispatcher<{
+    change: FileData[] | FileData | null;
+    clear: undefined;
+    drag: boolean;
+    upload: FileData[] | FileData;
+    load: FileData[] | FileData;
+    error: string;
+  }>();
+
+  let dragging = false;
+  $: dispatch("drag", dragging);
+</script>
+
+<BlockLabel {show_label} Icon={File} float={!value} label={label || "File"} />
+
+{#if value && (Array.isArray(value) ? value.length > 0 : true)}
+  <ModifyUpload {i18n} on:clear={handle_clear} absolute />
+  <FilePreview
+    {i18n}
+    on:select
+    {selectable}
+    {value}
+    {height}
+    on:change
+    on:delete
+  />
+  {#if moldata != null && molviewer}
+    <MolecularViewer {moldata} {config} {confidenceLabel} {representations} />
+  {/if}
+{:else}
+  <FileRetrieval
+    {root}
+    on:load={handle_upload}
+    {upload}
+    on:notfound={() => dispatch("notfound")}
+  />
+  <Upload
+    on:load={handle_upload}
+    filetype={file_types}
+    {file_count}
+    {max_file_size}
+    {root}
+    bind:dragging
+    on:error
+    {stream_handler}
+    {upload}
+  >
+    <slot />
+  </Upload>
+{/if}

gradio_molecule3d/frontend/shared/Index.svelte

@@ -1,326 +0,0 @@
-<svelte:options accessors={true} />
-
-<script context="module" lang="ts">
-  export { default as FilePreview } from "./shared/FilePreview.svelte";
-  export { default as BaseFileUpload } from "./shared/FileUpload.svelte";
-  export { default as BaseFile } from "./shared/File.svelte";
-  export { default as BaseExample } from "./Example.svelte";
-</script>
-
-<script lang="ts">
-  import "./style.css";
-  import type { Gradio, SelectData } from "@gradio/utils";
-  import File from "./shared/File.svelte";
-  import FileUpload from "./shared/FileUpload.svelte";
-  import type { FileData } from "@gradio/client";
-  import { Block, UploadText } from "@gradio/atoms";
-  import { StatusTracker } from "@gradio/statustracker";
-  import type { LoadingStatus } from "@gradio/statustracker";
-  export let elem_id = "";
-  export let elem_classes: string[] = [];
-  export let visible = true;
-  export let value: null | FileData | FileData[];
-  export let interactive: boolean;
-  export let root: string;
-  export let label: string;
-  export let show_label: boolean;
-  export let height: number | undefined = undefined;
-  //Molecule3D specific arguments
-  export let reps: any = [];
-  export let config: any = {};
-  export let confidenceLabel: string = "";
-  export let showviewer: boolean = true;
-  export let _selectable = false;
-  export let loading_status: LoadingStatus;
-  export let container = true;
-  export let scale: number | null = null;
-  export let min_width: number | undefined = undefined;
-  export let gradio: Gradio<{
-    change: never;
-    error: string;
-    upload: never;
-    clear: never;
-    select: SelectData;
-    clear_status: LoadingStatus;
-    delete: FileData;
-  }>;
-  export let file_count: "single" | "multiple" | "directory";
-  export let file_types: string[] = ["file"];
-  let old_value = value;
-  $: if (JSON.stringify(old_value) !== JSON.stringify(value)) {
-    gradio.dispatch("change");
-    old_value = value;
-    moldata = null;
-    retrieveContent(value);
-  }
-  $: if (JSON.stringify(reps) !== JSON.stringify(reps)) {
-    gradio.dispatch("change");
-    old_value = value;
-    // console.log("reps changed");
-    // console.log(reps);
-    moldata = null;
-    retrieveContent(value);
-  }
-  let dragging = false;
-  let pending_upload = false;
-  let keys_for_reps = {
-    model: {
-      type: Number,
-      default: 0,
-    },
-    chain: {
-      type: String,
-      default: "",
-    },
-    resname: {
-      type: String,
-      default: "",
-    },
-    style: {
-      type: String,
-      default: "cartoon",
-      choices: ["cartoon", "stick", "sphere", "surface"],
-    },
-    color: {
-      type: String,
-      default: "whiteCarbon",
-      choices: [
-        "whiteCarbon",
-        "orangeCarbon",
-        "redCarbon",
-        "blackCarbon",
-        "blueCarbon",
-        "grayCarbon",
-        "greenCarbon",
-        "cyanCarbon",
-        "alphafold",
-        "default",
-        "Jmol",
-        "chain",
-        "spectrum",
-      ],
-    },
-    opacity: {
-      type: Number,
-      default: 1,
-    },
-    residue_range: {
-      type: String,
-      default: "",
-    },
-    around: {
-      type: Number,
-      default: 0,
-    },
-    byres: {
-      type: Boolean,
-      default: false,
-    },
-    visible: {
-      type: Boolean,
-      default: true,
-    },
-  };
-  let moldata = null;
-  let allowed_extensions = ["pdb", "sdf", "mol2", "pdb1", "cif", "traj", "xyz"];
-  async function fetchFileContent(url) {
-    const response = await fetch(url);
-    const content = await response.text();
-    return content;
-  }
-  let promise = null;
-  let errors = [];
-  async function retrieveContent(value) {
-    if (value == null) {
-      return [];
-    } else if (Array.isArray(value)) {
-      let tempMoldata = [];
-      // get file extension
-      for (const element of value) {
-        let ext = element.orig_name.split(".").pop();
-        if (!allowed_extensions.includes(ext)) {
-          errors.push(
-            `Invalid file extension for ${
-              element.orig_name
-            }. Expected one of ${allowed_extensions.join(", ")}, got ${ext}`
-          );
-          moldata = null;
-          continue;
-        }
-        tempMoldata.push({
-          data: await fetchFileContent(element.url),
-          name: element.orig_name,
-          format: ext,
-          asFrames: false,
-        });
-      }
-      moldata = tempMoldata;
-    } else if (typeof value === "object" && value !== null) {
-      let ext = value.orig_name.split(".").pop();
-      if (!allowed_extensions.includes(ext)) {
-        errors.push(
-          `Invalid file extension for ${
-            value.orig_name
-          }. Expected one of ${allowed_extensions.join(", ")}, got ${ext}`
-        );
-        moldata = null;
-      } else {
-        let t = await fetchFileContent(value.url);
-        let ext = value.orig_name.split(".").pop();
-        if (ext === "pdb1") {
-          ext = "pdb";
-        }
-        moldata = [
-          { data: t, name: value.orig_name, format: ext, asFrames: false },
-        ];
-      }
-    } else {
-      moldata = null;
-    }
-    // value is object
-  }
-  // go through each rep, do a type check and add missing keys to the rep
-  let lenMoldata = 0;
-  $: lenMoldata = moldata ? moldata.length : 0;
-  let representations = [];
-  //first add all missing keys
-  $: {
-    reps.forEach((rep) => {
-      for (const [key, value] of Object.entries(keys_for_reps)) {
-        if (rep[key] === undefined) {
-          rep[key] = value["default"];
-        }
-        if (rep[key].constructor != value["type"]) {
-          errors.push(
-            `Invalid type for ${key} in reps. Expected ${
-              value["type"]
-            }, got ${typeof rep[key]}`
-          );
-        }
-      }
-    });
-    // then check if model does exist and add to representations
-    reps.forEach((rep) => {
-      if (rep["model"] <= lenMoldata) {
-        representations.push(rep);
-      }
-    });
-  }
-  $: promise = retrieveContent(value);
-</script>
-
-<Block
-  {visible}
-  variant={value ? "solid" : "dashed"}
-  border_mode={dragging ? "focus" : "base"}
-  padding={false}
-  {elem_id}
-  {elem_classes}
-  {container}
-  {scale}
-  {min_width}
-  allow_overflow={false}
->
-  <StatusTracker
-    autoscroll={gradio.autoscroll}
-    i18n={gradio.i18n}
-    {...loading_status}
-    status={pending_upload
-      ? "generating"
-      : loading_status?.status || "complete"}
-    on:clear_status={() => gradio.dispatch("clear_status", loading_status)}
-  />
-  {#if !interactive}
-    <File
-      on:select={({ detail }) => gradio.dispatch("select", detail)}
-      selectable={_selectable}
-      {value}
-      {label}
-      {show_label}
-      {height}
-      {representations}
-      {config}
-      {confidenceLabel}
-      {moldata}
-      {errors}
-      i18n={gradio.i18n}
-      molviewer={showviewer}
-    />
-  {:else}
-    <FileUpload
-      upload={gradio.client.upload}
-      stream_handler={gradio.client.stream}
-      {label}
-      {show_label}
-      {value}
-      {file_count}
-      {file_types}
-      selectable={_selectable}
-      {root}
-      {height}
-      {representations}
-      {config}
-      {confidenceLabel}
-      {moldata}
-      molviewer={showviewer}
-      max_file_size={gradio.max_file_size}
-      on:change={({ detail }) => {
-        value = detail;
-      }}
-      on:drag={({ detail }) => (dragging = detail)}
-      on:clear={() => gradio.dispatch("clear")}
-      on:select={({ detail }) => gradio.dispatch("select", detail)}
-      on:notfound={() =>
-        gradio.dispatch(
-          "error",
-          "identifier not found in database, check spelling"
-        )}
-      on:upload={() => gradio.dispatch("upload")}
-      on:error={({ detail }) => {
-        loading_status = loading_status || {};
-        loading_status.status = "error";
-        gradio.dispatch("error", detail);
-      }}
-      on:delete={({ detail }) => {
-        gradio.dispatch("delete", detail);
-      }}
-      i18n={gradio.i18n}
-    >
-      <UploadText i18n={gradio.i18n} type="file" />
-    </FileUpload>
-  {/if}
-
-  {#if errors.length > 0 && value !== null}
-    <div
-      class="flex m-2 p-4 mb-4 text-sm text-red-800 rounded-lg bg-red-50 dark:bg-gray-800 dark:text-red-400"
-      role="alert"
-    >
-      <svg
-        class="flex-shrink-0 inline w-4 h-4 mr-3 mt-[2px]"
-        xmlns="http://www.w3.org/2000/svg"
-        fill="none"
-        viewBox="0 0 24 24"
-        stroke-width="1.5"
-        stroke="currentColor"
-      >
-        <path
-          stroke-linecap="round"
-          stroke-linejoin="round"
-          d="M12 9v3.75m-9.303 3.376c-.866 1.5.217 3.374 1.948 3.374h14.71c1.73 0 2.813-1.874 1.948-3.374L13.949 3.378c-.866-1.5-3.032-1.5-3.898 0L2.697 16.126zM12 15.75h.007v.008H12v-.008z"
-        />
-      </svg>
-
-      <span class="sr-only">Error in the representations</span>
-      <div>
-        <span class="font-medium"
-          >Couldn't display Molecule. Fix the following problems:</span
-        >
-        <ul class="mt-1.5 ml-4 list-disc list-inside">
-          {#each errors as error}
-            <li>{error}</li>
-          {/each}
-        </ul>
-      </div>
-    </div>
-  {/if}
-</Block>

gradio_molecule3d/frontend/shared/MolecularViewer.svelte

@@ -0,0 +1,2438 @@
+<script lang="ts">
+  import * as mol from "3dmol/build/3Dmol.js";
+  let TDmol = mol;
+
+  import { onMount, onDestroy, beforeUpdate } from "svelte";
+
+  let viewer;
+  export let confidenceLabel = null;
+
+  export let moldata = null;
+
+  let settings = {
+    backgroundColor: {
+      type: "select",
+      options: ["white", "black", "gray", "lightgray", "beige", "orange"],
+    },
+    orthographic: {
+      type: "toggle",
+    },
+    disableFog: {
+      type: "toggle",
+    },
+  };
+  export let config = {
+    backgroundColor: "white",
+    orthographic: false,
+    disableFog: false,
+  };
+
+  $: {
+    if (view != undefined) {
+      view.setBackgroundColor(config.backgroundColor);
+      view.enableFog(!config.disableFog);
+      view.setCameraParameters({ orthographic: config.orthographic });
+    }
+  }
+
+  let labelHover = true;
+
+  let showCiteTooltip = false;
+
+  function toggleCiteTooltip() {
+    showCiteTooltip = !showCiteTooltip;
+  }
+
+  export let representations = [];
+
+  let showOffCanvas = false;
+  let showOffCanvasReps = false;
+
+  function toggleOffCanvas() {
+    showOffCanvas = !showOffCanvas;
+  }
+
+  function toggleOffCanvasReps() {
+    showOffCanvasReps = !showOffCanvasReps;
+  }
+  function deleteRep(index) {
+    representations.splice(index, 1);
+    representations = representations;
+  }
+  function insertRep() {
+    representations.push({
+      model: 0,
+      chain: "",
+      resname: "",
+      style: "cartoon",
+      color: "grayCarbon",
+      residue_range: "",
+      around: 0,
+      byres: false,
+      visible: true,
+      opacity: 1,
+      scale: 1,
+    });
+    representations = representations;
+  }
+
+  function fade(node, { delay = 0, duration = 50 }) {
+    const o = +getComputedStyle(node).opacity;
+
+    return {
+      delay,
+      duration,
+      css: (t) => `opacity: ${t * o}`,
+    };
+  }
+  let colorAlpha = function (atom) {
+    if (atom.b < 50) {
+      return "OrangeRed";
+    } else if (atom.b < 70) {
+      return "Gold";
+    } else if (atom.b < 90) {
+      return "MediumTurquoise";
+    } else {
+      return "Blue";
+    }
+  };
+
+  let colorHydrophobicity = function (atom) {
+    let kyte_doolittle = {
+      ILE: 4.5,
+      VAL: 4.2,
+      LEU: 3.8,
+      PHE: 2.8,
+      CYS: 2.5,
+      MET: 1.9,
+      ALA: 1.8,
+      GLY: -0.4,
+      THR: -0.7,
+      SER: -0.8,
+      TRP: -0.9,
+      TYR: -1.3,
+      PRO: -1.6,
+      HIS: -3.2,
+      GLU: -3.5,
+      GLN: -3.5,
+      ASP: -3.5,
+      ASN: -3.5,
+      LYS: -3.9,
+      ARG: -4.5,
+    };
+    if (atom.resn in kyte_doolittle) {
+      const value = kyte_doolittle[atom.resn];
+      const min = -4.5;
+      const max = 4.5;
+
+      // Normalize the value to a range of 0 to 1
+      const normalized = (value - min) / (max - min);
+
+      // Interpolate colors between DarkCyan, White, and DarkGoldenRod
+      const interpolateColor = (start, end, factor) => {
+        const startRGB = parseInt(start.slice(1), 16);
+        const endRGB = parseInt(end.slice(1), 16);
+
+        const r = Math.round(
+          ((endRGB >> 16) - (startRGB >> 16)) * factor + (startRGB >> 16),
+        );
+        const g = Math.round(
+          (((endRGB >> 8) & 0xff) - ((startRGB >> 8) & 0xff)) * factor +
+            ((startRGB >> 8) & 0xff),
+        );
+        const b = Math.round(
+          ((endRGB & 0xff) - (startRGB & 0xff)) * factor + (startRGB & 0xff),
+        );
+
+        return `#${((1 << 24) + (r << 16) + (g << 8) + b).toString(16).slice(1)}`;
+      };
+
+      if (normalized <= 0.5) {
+        // Interpolate between DarkCyan and White
+        return interpolateColor("#008B8B", "#FFFFFF", normalized * 2);
+      } else {
+        // Interpolate between White and DarkGoldenRod
+        return interpolateColor("#FFFFFF", "#B8860B", (normalized - 0.5) * 2);
+      }
+    } else {
+      return "#FFFFFF"; // White
+    }
+  };
+
+  let view;
+
+  function resetZoom(rep) {
+    // if is not pointerevent
+    if (rep.type != undefined) {
+      view.zoomTo();
+    } else {
+      let sel = {
+        model: rep.model,
+      };
+      if (rep.chain !== "") {
+        sel.chain = rep.chain;
+      }
+      if (rep.residue_range !== "") {
+        sel.resi = rep.residue_range;
+      }
+      if (rep.resname !== "") {
+        sel.resn = rep.resname;
+      }
+      view.zoomTo(sel);
+    }
+  }
+  function applyStyles(representations) {
+    if (view !== undefined) {
+      view.setStyle();
+      view.removeAllSurfaces();
+      representations.forEach((rep) => {
+        let colorObj;
+
+        if (rep.color === "alphafold") {
+          colorObj = { colorfunc: colorAlpha };
+        } else if (rep.color === "hydrophobicity") {
+          colorObj = { colorfunc: colorHydrophobicity };
+        } else if (rep.color == "spectrum") {
+          colorObj = { color: "spectrum" };
+        } else {
+          colorObj = { colorscheme: rep.color };
+        }
+
+        colorObj.opacity = rep.opacity;
+
+        let selObj = { model: rep.model };
+        if (rep.chain !== "") {
+          selObj.chain = rep.chain;
+        }
+        if (rep.residue_range !== "") {
+          selObj.resi = rep.residue_range;
+        }
+        if (rep.resname !== "") {
+          selObj.resn = rep.resname;
+        }
+        selObj.byres = rep.byres;
+        if (rep.around !== 0) {
+          selObj.expand = rep.around;
+        }
+        if (rep.sidechain) {
+          selObj = {
+            and: [selObj, { atom: ["N", "C", "O"], invert: true }],
+          };
+        }
+
+        if (rep.style == "sphere") {
+          colorObj["scale"] = rep.scale;
+        } else if (rep.style == "stick") {
+          colorObj["scale"] = rep.scale;
+        }
+
+        if (rep.style === "surface") {
+          view.addSurface(TDmol.SurfaceType.VDW, colorObj, selObj);
+        } else {
+          try {
+            if (view.getModel(selObj.model) != null) {
+              view.addStyle(selObj, {
+                [rep.style]: colorObj,
+              });
+            }
+          } catch (error) {
+            console.log(error);
+          }
+        }
+      });
+
+      view.render();
+    }
+  }
+
+  onMount(() => {
+    console.log("MolecularViewer Mounted");
+    let startingConfig = { ...config, cartoonQuality: 7 };
+
+    view = TDmol.createViewer(viewer, startingConfig);
+
+    //filter duplicate representations
+    let uniqueReps = [];
+    representations.forEach((rep) => {
+      if (
+        !uniqueReps.some(
+          (uniqueRep) =>
+            uniqueRep.model === rep.model &&
+            uniqueRep.chain === rep.chain &&
+            uniqueRep.resname === rep.resname &&
+            uniqueRep.style === rep.style &&
+            uniqueRep.color === rep.color &&
+            uniqueRep.residue_range === rep.residue_range &&
+            uniqueRep.around === rep.around &&
+            uniqueRep.byres === rep.byres &&
+            uniqueRep.sidechain === rep.sidechain &&
+            uniqueRep.scale == rep.scale,
+        )
+      ) {
+        uniqueReps.push(rep);
+      }
+    });
+    representations = uniqueReps;
+    if (moldata.length > 0) {
+      moldata.forEach((element) => {
+        view.addModelsAsFrames(element.data, element.format, {
+          keepH: true,
+          multiModel: true,
+        });
+      });
+    }
+
+    view.addUnitCell(view.getModel(), {
+      box: {
+        color: "black", // Set color to black
+        linewidth: 2, // Set line width
+        hidden: false,
+      },
+    });
+
+    applyStyles(representations);
+    view.zoomTo();
+    view.render();
+    view.zoom(0.9, 100);
+
+    representations.forEach((rep) => {
+      if (rep.color === "alphafold") {
+        anyColorAlphaFold = true;
+      }
+      if (rep.color === "hydrophobicity") {
+        anyColorHydrophobic = true;
+      }
+    });
+
+    if (labelHover) {
+      view.setHoverable(
+        {},
+        true,
+        function (atom, view, event, container) {
+          if (!atom.label) {
+            let label;
+            if (anyColorAlphaFold) {
+              label =
+                atom.resn +
+                ":" +
+                atom.resi +
+                ":" +
+                atom.atom +
+                " (" +
+                confidenceLabel +
+                " " +
+                atom.b +
+                ")";
+            } else {
+              label = atom.resn + ":" + atom.resi + ":" + atom.atom;
+            }
+            atom.label = view.addLabel(label, {
+              position: atom,
+              backgroundColor: "#ffffff",
+              borderColor: "#dddddd",
+              fontColor: "black",
+            });
+          }
+        },
+        function (atom, view) {
+          if (atom.label) {
+            view.removeLabel(atom.label);
+            delete atom.label;
+          }
+        },
+      );
+    }
+
+    if (view.getNumFrames() > 1) {
+      toggleAnimation();
+    }
+  });
+
+  beforeUpdate(() => {
+    // console.log("beforeUpdate");
+    // console.log(representations);
+  });
+
+  $: applyStyles(representations);
+  let hasFrames = true;
+  let isAnimated = false;
+
+  let anyColorAlphaFold = false;
+  $: {
+    anyColorAlphaFold = false;
+    representations.forEach((rep) => {
+      if (rep.color === "alphafold") {
+        anyColorAlphaFold = true;
+      }
+    });
+  }
+
+  let anyColorHydrophobic = false;
+  $: {
+    anyColorHydrophobic = false;
+    representations.forEach((rep) => {
+      if (rep.color === "hydrophobicity") {
+        anyColorHydrophobic = true;
+      }
+    });
+  }
+  function toggleAnimation() {
+    console.log(view.isAnimated());
+    if (isAnimated) {
+      view.stopAnimate();
+    } else {
+      view.animate({ loop: "forward", reps: 0 });
+    }
+    isAnimated = !isAnimated;
+  }
+</script>
+
+<div class="bg-white w-full minh">
+  <div class="overflow-hidden flex gap-px w-full h-full flex-wrap">
+    <div class="gr-block gr-box relative w-full overflow-hidden">
+      <div
+        class="absolute z-50 top-0 right-0 mr-2 flex flex-col divide-y border border-gray-200 mt-2 rounded items-center justify-center bg-white dark:bg-gray-800"
+      >
+        <button class="p-2" title="Reset View" on:click={resetZoom}>
+          <svg
+            xmlns="http://www.w3.org/2000/svg"
+            fill="none"
+            viewBox="0 0 24 24"
+            stroke-width="1.5"
+            stroke="currentColor"
+            class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer"
+          >
+            <path
+              stroke-linecap="round"
+              stroke-linejoin="round"
+              d="M9 9V4.5M9 9H4.5M9 9L3.75 3.75M9 15v4.5M9 15H4.5M9 15l-5.25 5.25M15 9h4.5M15 9V4.5M15 9l5.25-5.25M15 15h4.5M15 15v4.5m0-4.5l5.25 5.25"
+            />
+          </svg>
+        </button>
+        <button class="p-2" title="Settings" on:click={toggleOffCanvas}>
+          <svg
+            xmlns="http://www.w3.org/2000/svg"
+            fill="none"
+            viewBox="0 0 24 24"
+            stroke-width="1.5"
+            stroke="currentColor"
+            class="w-5 h-5 text-gray-500 hover:text-orange-600 cursor-pointer"
+          >
+            <path
+              stroke-linecap="round"
+              stroke-linejoin="round"
+              d="M10.5 6h9.75M10.5 6a1.5 1.5 0 11-3 0m3 0a1.5 1.5 0 10-3 0M3.75 6H7.5m3 12h9.75m-9.75 0a1.5 1.5 0 01-3 0m3 0a1.5 1.5 0 00-3 0m-3.75 0H7.5m9-6h3.75m-3.75 0a1.5 1.5 0 01-3 0m3 0a1.5 1.5 0 00-3 0m-9.75 0h9.75"
+            />
+          </svg>
+        </button>
+
+        <button
+          class="p-2"
+          title="Representations"
+          on:click={toggleOffCanvasReps}
+        >
+          <!-- <svg
+            xmlns="http://www.w3.org/2000/svg"
+            fill="none"
+            viewBox="0 0 24 24"
+            stroke-width="1.5"
+            stroke="currentColor"
+            class="w-5 h-5 text-gray-500 hover:text-orange-600 cursor-pointer"
+          >
+            <path
+              stroke-linecap="round"
+              stroke-linejoin="round"
+              d="M21.75 6.75a4.5 4.5 0 01-4.884 4.484c-1.076-.091-2.264.071-2.95.904l-7.152 8.684a2.548 2.548 0 11-3.586-3.586l8.684-7.152c.833-.686.995-1.874.904-2.95a4.5 4.5 0 016.336-4.486l-3.276 3.276a3.004 3.004 0 002.25 2.25l3.276-3.276c.256.565.398 1.192.398 1.852z"
+            />
+            <path
+              stroke-linecap="round"
+              stroke-linejoin="round"
+              d="M4.867 19.125h.008v.008h-.008v-.008z"
+            />
+          </svg> -->
+
+          <!-- CC BY ND  zwicon https://www.zwicon.com -->
+          <svg
+            class="w-5 h-5 text-gray-500 hover:text-orange-600 cursor-pointer"
+            viewBox="0 0 24 24"
+            xmlns="http://www.w3.org/2000/svg"
+          >
+            <path
+              d="M12.0281146,15 L12.5,15 C13.3284271,15 14,15.6715729 14,16.5 L14,20.5 C14,21.3284271 13.3284271,22 12.5,22 L10.5,22 C9.67157288,22 9,21.3284271 9,20.5 L9,16.5 C9,15.6715729 9.67157288,15 10.5,15 L11.0167145,15 C11.1492163,13.8570393 12.0552513,12.9352285 13.2239212,12.8053762 L18.6656473,12.20074 C19.4252963,12.1163346 20,11.4742382 20,10.7099144 L20,8.5 C20,7.67157288 19.3284271,7 18.5,7 C18.2238576,7 18,6.77614237 18,6.5 C18,6.22385763 18.2238576,6 18.5,6 C19.8807119,6 21,7.11928813 21,8.5 L21,10.7099144 C21,11.9837875 20.0421605,13.053948 18.7760788,13.1946238 L13.3343527,13.79926 C12.6731623,13.8727256 12.1520824,14.3686853 12.0281146,15 Z M10.5,16 C10.2238576,16 10,16.2238576 10,16.5 L10,20.5 C10,20.7761424 10.2238576,21 10.5,21 L12.5,21 C12.7761424,21 13,20.7761424 13,20.5 L13,16.5 C13,16.2238576 12.7761424,16 12.5,16 L10.5,16 Z M5.49996942,2.99995128 L16.5,2.99995128 C17.8807119,2.99995128 19,4.11923941 19,5.49995128 L19,7.5 C19,8.88071187 17.8807119,10 16.5,10 L5.49996942,10 C4.11925755,10 2.99996942,8.88071187 2.99996942,7.5 L2.99996942,5.49995128 C2.99996942,4.11923941 4.11925755,2.99995128 5.49996942,2.99995128 Z M5.49996942,3.99995128 C4.6715423,3.99995128 3.99996942,4.67152416 3.99996942,5.49995128 L3.99996942,7.5 C3.99996942,8.32842712 4.6715423,9 5.49996942,9 L16.5,9 C17.3284271,9 18,8.32842712 18,7.5 L18,5.49995128 C18,4.67152416 17.3284271,3.99995128 16.5,3.99995128 L5.49996942,3.99995128 Z"
+            />
+          </svg>
+        </button>
+
+        <!-- <button class="p-2" title="Download files">
+          <svg
+            aria-hidden="true"
+            fill="currentColor"
+            viewBox="0 0 20 20"
+            xmlns="http://www.w3.org/2000/svg"
+            class="w-5 h-5 text-gray-500 hover:text-orange-600 cursor-pointer"
+          >
+            <path
+              d="M10.75 2.75a.75.75 0 00-1.5 0v8.614L6.295 8.235a.75.75 0 10-1.09 1.03l4.25 4.5a.75.75 0 001.09 0l4.25-4.5a.75.75 0 00-1.09-1.03l-2.955 3.129V2.75z"
+            />
+            <path
+              d="M3.5 12.75a.75.75 0 00-1.5 0v2.5A2.75 2.75 0 004.75 18h10.5A2.75 2.75 0 0018 15.25v-2.5a.75.75 0 00-1.5 0v2.5c0 .69-.56 1.25-1.25 1.25H4.75c-.69 0-1.25-.56-1.25-1.25v-2.5z"
+            />
+          </svg>
+        </button> -->
+      </div>
+
+      {#if anyColorAlphaFold}
+        <div class="absolute bottom-0 left-0 z-50 p-2 -mb-2 w-full bg-white">
+          <div class="flex text-sm items-center space-x-2 justify-center">
+            <div class="flex space-x-1 py-1 items-center">
+              <span class="w-4 h-4" style="background-color: rgb(0, 83, 214);"
+                >&nbsp;</span
+              ><span class="legendlabel"
+                >Very high ({confidenceLabel} &gt; 90)</span
+              >
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span
+                class="w-4 h-4"
+                style="background-color: rgb(101, 203, 243);">&nbsp;</span
+              ><span class="legendlabel"
+                >Confident (90 &gt; {confidenceLabel} &gt; 70)</span
+              >
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span class="w-4 h-4" style="background-color: rgb(255, 219, 19);"
+                >&nbsp;</span
+              ><span class="legendlabel"
+                >Low (70 &gt; {confidenceLabel} &gt; 50)</span
+              >
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span class="w-4 h-4" style="background-color: rgb(255, 125, 69);"
+                >&nbsp;</span
+              ><span class="legendlabel"
+                >Very low ({confidenceLabel} &lt; 50)</span
+              >
+            </div>
+          </div>
+        </div>
+      {/if}
+
+      {#if anyColorHydrophobic}
+        <div class="absolute bottom-0 left-0 z-50 p-2 mb-2 w-full bg-white">
+          <div class="flex text-sm items-center space-x-2 justify-center">
+            <div class="flex space-x-1 py-1 items-center">
+              <a
+                class="cursor-pointer"
+                href="https://pubmed.ncbi.nlm.nih.gov/7108955/"
+                >Kyte & Doolittle hydrophobicity scale:</a
+              >
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span class="w-4 h-4" style="background-color: #B8860B;"
+                >&nbsp;</span
+              ><span class="legendlabel">Hydrophobic</span>
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span
+                class="w-4 h-4 border border-gray-300"
+                style="background-color: white">&nbsp;</span
+              ><span class="legendlabel">Neutral</span>
+            </div>
+            <div class="flex space-x-1 py-1 items-center">
+              <span class="w-4 h-4" style="background-color: darkcyan;"
+                >&nbsp;</span
+              ><span class="legendlabel">Hydrophilic</span>
+            </div>
+          </div>
+        </div>
+      {/if}
+
+      {#if hasFrames}
+        <div
+          class="absolute z-50 bottom-0 right-0 mr-2 flex divide-x border border-gray-200 mb-2 rounded items-center justify-center"
+        >
+          {#if !isAnimated}
+            <button class="p-2" title="Play" on:click={toggleAnimation}>
+              <svg
+                xmlns="http://www.w3.org/2000/svg"
+                fill="none"
+                viewBox="0 0 24 24"
+                stroke-width="2"
+                stroke="currentColor"
+                class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer"
+              >
+                <path
+                  stroke-linecap="round"
+                  stroke-linejoin="round"
+                  d="M5.25 5.653c0-.856.917-1.398 1.667-.986l11.54 6.348a1.125 1.125 0 010 1.971l-11.54 6.347a1.125 1.125 0 01-1.667-.985V5.653z"
+                />
+              </svg>
+            </button>
+          {:else}
+            <button class="p-2" title="Pause" on:click={toggleAnimation}>
+              <svg
+                xmlns="http://www.w3.org/2000/svg"
+                fill="none"
+                viewBox="0 0 24 24"
+                stroke-width="2"
+                stroke="currentColor"
+                class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer"
+              >
+                <path
+                  stroke-linecap="round"
+                  stroke-linejoin="round"
+                  d="M5.25 7.5A2.25 2.25 0 017.5 5.25h9a2.25 2.25 0 012.25 2.25v9a2.25 2.25 0 01-2.25 2.25h-9a2.25 2.25 0 01-2.25-2.25v-9z"
+                />
+              </svg>
+
+              <!-- <svg
+                                xmlns="http://www.w3.org/2000/svg"
+                                fill="none"
+                                viewBox="0 0 24 24"
+                                stroke-width="2"
+                                stroke="currentColor"
+                                class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer"
+                            >
+                                <path
+                                    stroke-linecap="round"
+                                    stroke-linejoin="round"
+                                    d="M15.75 5.25v13.5m-7.5-13.5v13.5"
+                                />
+                            </svg> -->
+            </button>
+          {/if}
+        </div>
+      {/if}
+
+      <div
+        class="absolute z-50 bottom-0 left-0 ml-2 flex divide-x mb-2 rounded items-center justify-center"
+      >
+        <button
+          class="p-1"
+          title="How to cite 3Dmol.js"
+          on:click={toggleCiteTooltip}
+        >
+          <svg
+            class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer fill-current"
+            viewBox="0 0 20 20"
+            xmlns="http://www.w3.org/2000/svg"
+            ><g id="SVGRepo_bgCarrier" stroke-width="0" /><g
+              id="SVGRepo_tracerCarrier"
+              stroke-linecap="round"
+              stroke-linejoin="round"
+            /><g id="SVGRepo_iconCarrier"
+              ><path
+                d="M12.6 7.6v3.9h-1.1v4.6h-3v-4.6H7.4V7.6c0-.3.3-.6.6-.6h4c.3 0 .6.3.6.6zM10 6.5c.7 0 1.3-.6 1.3-1.3 0-.7-.6-1.3-1.3-1.3-.7 0-1.3.6-1.3 1.3 0 .7.6 1.3 1.3 1.3zm9.6 3.5c0 2.7-.9 4.9-2.7 6.7-1.9 1.9-4.2 2.9-6.9 2.9-2.6 0-4.9-.9-6.8-2.8C1.3 14.9.4 12.7.4 10c0-2.6.9-4.9 2.8-6.8C5.1 1.3 7.3.4 10 .4s5 .9 6.8 2.8c1.9 1.8 2.8 4.1 2.8 6.8zm-1.7 0c0-2.2-.8-4-2.3-5.6C14 2.9 12.2 2.1 10 2.1c-2.2 0-4 .8-5.5 2.3C2.9 6 2.1 7.9 2.1 10c0 2.1.8 4 2.3 5.5s3.4 2.3 5.6 2.3c2.1 0 4-.8 5.6-2.4 1.5-1.4 2.3-3.2 2.3-5.4z"
+              /></g
+            ></svg
+          >
+        </button>
+
+        <span
+          class=" absolute -top-1 left-6 w-max rounded bg-gray-900 px-2 py-1 text-sm font-medium text-gray-50 opacity-0 shadow transition-opacity"
+          class:opacity-100={showCiteTooltip}
+        >
+          Cite 3dmol.js as Rego & Koes, doi:10/gb5g5n
+        </span>
+      </div>
+
+      <div class="viewer w-full h-full z-10" bind:this={viewer} />
+
+      {#if showOffCanvas}
+        <div
+          id="settings-drawer"
+          class="absolute top-0 right-0 z-50 h-full overflow-y-auto transition-transform bg-gray-100 w-80 dark:bg-gray-800"
+          tabindex="-1"
+          aria-labelledby="settings-drawer-label"
+        >
+          <div class="p-4">
+            <h5
+              id="settings-drawer-label"
+              class="inline-flex items-center mb-4 text-base font-semibold text-gray-500 dark:text-gray-400"
+            >
+              Settings
+            </h5>
+            <button
+              type="button"
+              data-drawer-hide="drawer-example"
+              aria-controls="drawer-example"
+              class="text-gray-400 bg-transparent hover:bg-gray-200 hover:text-gray-900 rounded-lg text-sm p-1.5 absolute top-2.5 right-2.5 inline-flex items-center dark:hover:bg-gray-600 dark:hover:text-white"
+              on:click={toggleOffCanvas}
+            >
+              <svg
+                aria-hidden="true"
+                class="w-5 h-5"
+                fill="currentColor"
+                viewBox="0 0 20 20"
+                xmlns="http://www.w3.org/2000/svg"
+                ><path
+                  fill-rule="evenodd"
+                  d="M4.293 4.293a1 1 0 011.414 0L10 8.586l4.293-4.293a1 1 0 111.414 1.414L11.414 10l4.293 4.293a1 1 0 01-1.414 1.414L10 11.414l-4.293 4.293a1 1 0 01-1.414-1.414L8.586 10 4.293 5.707a1 1 0 010-1.414z"
+                  clip-rule="evenodd"
+                /></svg
+              >
+              <span class="sr-only">Close menu</span>
+            </button>
+          </div>
+          {#each Object.keys(config) as setting}
+            <div class="flex flex-col mb-4 divide-y">
+              <div
+                class="flex items-center border-t border-b border-gray-200 bg-white px-4 py-2 space-x-2"
+              >
+                <label
+                  for={setting}
+                  class="text-sm font-medium text-gray-600 dark:text-gray-400 w-1/2"
+                >
+                  {setting}
+                </label>
+
+                {#if settings[setting].type == "toggle"}
+                  <label
+                    class="relative inline-flex items-center mr-5 cursor-pointer text-center justify-center"
+                  >
+                    <input
+                      type="checkbox"
+                      value=""
+                      class="sr-only peer"
+                      bind:checked={config[setting]}
+                    />
+                    <div
+                      class="w-11 h-6 bg-gray-200 rounded-full peer dark:bg-gray-700 peer-focus:ring-4 peer-focus:ring-orange-300 dark:peer-focus:ring-orange-800 peer-checked:after:translate-x-full peer-checked:after:border-white after:content-[''] after:absolute after:top-0.5 after:left-[2px] after:bg-white after:border-gray-300 after:border after:rounded-full after:h-5 after:w-5 after:transition-all dark:border-gray-600 peer-checked:bg-orange-400"
+                    />
+                  </label>
+                {/if}
+                {#if settings[setting].type == "range"}
+                  <div class="flex items-center">
+                    <input
+                      id="medium-range"
+                      type="range"
+                      value={config[setting]}
+                      min={settings[setting].min}
+                      max={settings[setting].max}
+                      step={settings[setting].step}
+                      on:change={() => {
+                        config[setting] = event.target.value;
+                      }}
+                      class="w-2/3 h-2 bg-gray-200 rounded-lg appearance-none cursor-pointer dark:bg-gray-700"
+                    />
+                    <span
+                      class="w-1/3 text-center text-sm font-medium text-gray-600 dark:text-gray-400"
+                      >{config[setting]}</span
+                    >
+                  </div>
+                {/if}
+                {#if settings[setting].type == "select"}
+                  <label for={setting} class="sr-only">Select style</label>
+                  <select
+                    id={setting}
+                    class="bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block w-full p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                    bind:value={config[setting]}
+                  >
+                    {#each settings[setting].options as option}
+                      <option
+                        value={option}
+                        selected={option == config[setting]}
+                      >
+                        {option}
+                      </option>
+                    {/each}
+                  </select>
+                {/if}
+              </div>
+            </div>
+          {/each}
+          <div class="bg-white">
+            <div
+              class="flex items-center border-t border-b border-gray-200 bg-white px-4 py-2 space-x-2"
+            >
+              <label
+                class="text-sm font-medium text-gray-600 dark:text-gray-400 w-1/2"
+              >
+                Label atoms on hover
+              </label>
+              <label
+                class="relative inline-flex items-center mr-5 cursor-pointer text-center justify-center"
+              >
+                <input
+                  type="checkbox"
+                  class="sr-only peer"
+                  bind:value={labelHover}
+                />
+                <div
+                  class="w-11 h-6 bg-gray-200 rounded-full peer dark:bg-gray-700 peer-focus:ring-4 peer-focus:ring-orange-300 dark:peer-focus:ring-orange-800 peer-checked:after:translate-x-full peer-checked:after:border-white after:content-[''] after:absolute after:top-0.5 after:left-[2px] after:bg-white after:border-gray-300 after:border after:rounded-full after:h-5 after:w-5 after:transition-all dark:border-gray-600 peer-checked:bg-orange-400"
+                />
+              </label>
+            </div>
+          </div>
+        </div>
+      {/if}
+      {#if showOffCanvasReps}
+        <div
+          id="drawer-example"
+          class="absolute top-0 right-0 z-50 h-full overflow-y-auto transition-transform bg-gray-100 w-80 dark:bg-gray-800 border-l border-gray-200"
+          tabindex="-1"
+          aria-labelledby="drawer-label"
+        >
+          <div class="p-4">
+            <h5
+              id="drawer-label"
+              class="inline-flex items-center mb-4 text-base font-semibold text-gray-500 dark:text-gray-400"
+            >
+              Representations
+            </h5>
+            <button
+              type="button"
+              data-drawer-hide="drawer-example"
+              aria-controls="drawer-example"
+              class="text-gray-400 bg-transparent hover:bg-gray-200 hover:text-gray-900 rounded-lg text-sm p-1.5 absolute top-2.5 right-2.5 inline-flex items-center dark:hover:bg-gray-600 dark:hover:text-white"
+              on:click={toggleOffCanvasReps}
+            >
+              <svg
+                aria-hidden="true"
+                class="w-5 h-5"
+                fill="currentColor"
+                viewBox="0 0 20 20"
+                xmlns="http://www.w3.org/2000/svg"
+                ><path
+                  fill-rule="evenodd"
+                  d="M4.293 4.293a1 1 0 011.414 0L10 8.586l4.293-4.293a1 1 0 111.414 1.414L11.414 10l4.293 4.293a1 1 0 01-1.414 1.414L10 11.414l-4.293 4.293a1 1 0 01-1.414-1.414L8.586 10 4.293 5.707a1 1 0 010-1.414z"
+                  clip-rule="evenodd"
+                /></svg
+              >
+              <span class="sr-only">Close menu</span>
+            </button>
+          </div>
+
+          {#each representations as rep, index}
+            <div class="bg-white border-b border-t border-gray-200 py-4 px-2">
+              <div class="">
+                <div class="flex space-x-2 items-center cursor-pointer p-1">
+                  <button
+                    on:click={() => (rep.visible = !rep.visible)}
+                    class="flex items-center space-x-2"
+                  >
+                    <svg
+                      xmlns="http://www.w3.org/2000/svg"
+                      fill="none"
+                      viewBox="0 0 24 24"
+                      stroke-width="1.5"
+                      stroke="currentColor"
+                      class={rep.visible
+                        ? "transform rotate-90 w-5 h-5 "
+                        : "w-5 h-5 "}
+                    >
+                      <path
+                        stroke-linecap="round"
+                        stroke-linejoin="round"
+                        d="M8.25 4.5l7.5 7.5-7.5 7.5"
+                      />
+                    </svg>
+                    <span>Representation #{index}</span>
+                  </button>
+                  <button on:click={() => deleteRep(index)}>
+                    <!---->
+                    <svg
+                      xmlns="http://www.w3.org/2000/svg"
+                      fill="none"
+                      viewBox="0 0 24 24"
+                      stroke-width="1.5"
+                      stroke="currentColor"
+                      class="w-5 h-5"
+                    >
+                      <path
+                        stroke-linecap="round"
+                        stroke-linejoin="round"
+                        d="M14.74 9l-.346 9m-4.788 0L9.26 9m9.968-3.21c.342.052.682.107 1.022.166m-1.022-.165L18.16 19.673a2.25 2.25 0 01-2.244 2.077H8.084a2.25 2.25 0 01-2.244-2.077L4.772 5.79m14.456 0a48.108 48.108 0 00-3.478-.397m-12 .562c.34-.059.68-.114 1.022-.165m0 0a48.11 48.11 0 013.478-.397m7.5 0v-.916c0-1.18-.91-2.164-2.09-2.201a51.964 51.964 0 00-3.32 0c-1.18.037-2.09 1.022-2.09 2.201v.916m7.5 0a48.667 48.667 0 00-7.5 0"
+                      />
+                    </svg>
+                  </button>
+                  <button
+                    title="zoom to selection"
+                    on:click={() => resetZoom(rep)}
+                  >
+                    <svg
+                      xmlns="http://www.w3.org/2000/svg"
+                      fill="none"
+                      viewBox="0 0 24 24"
+                      stroke-width="1.5"
+                      stroke="currentColor"
+                      class="w-4 h-4 text-gray-500 hover:text-orange-600 cursor-pointer"
+                    >
+                      <path
+                        stroke-linecap="round"
+                        stroke-linejoin="round"
+                        d="M9 9V4.5M9 9H4.5M9 9L3.75 3.75M9 15v4.5M9 15H4.5M9 15l-5.25 5.25M15 9h4.5M15 9V4.5M15 9l5.25-5.25M15 15h4.5M15 15v4.5m0-4.5l5.25 5.25"
+                      />
+                    </svg>
+                  </button>
+                </div>
+                {#if rep.visible}
+                  <div in:fade>
+                    <div class="p-1 flex space-x-1">
+                      <select
+                        id="style"
+                        class="bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block w-full p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                        bind:value={rep.model}
+                      >
+                        {#each moldata as mol, i}
+                          <option value={i}>{mol.name} #{i}</option>
+                        {/each}
+                      </select>
+                      <input
+                        type="text"
+                        id="chain"
+                        class="w-1/2 bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                        placeholder="Chain"
+                        bind:value={rep.chain}
+                      />
+                    </div>
+                    <div class="p-1 flex space-x-1">
+                      <input
+                        type="text"
+                        id="chain"
+                        class="w-1/2 bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                        placeholder="Resname"
+                        bind:value={rep.resname}
+                      />
+                      <input
+                        type="text"
+                        id="residue_range"
+                        class="w-full bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                        placeholder="Residue range"
+                        bind:value={rep.residue_range}
+                      />
+                    </div>
+                    <div class="p-1 flex space-x-1 items-center">
+                      <label
+                        for="countries"
+                        class="block mb-2 text-sm w-1/3 font-medium text-gray-600 dark:text-white"
+                        >Select style</label
+                      >
+                      <select
+                        id="style"
+                        class="bg-gray-50 border border-gray-300 text-gray-900 text-sm rounded-lg focus:ring-blue-500 focus:border-blue-500 block w-full p-2.5 dark:bg-gray-700 dark:border-gray-600 dark:placeholder-gray-400 dark:text-white dark:focus:ring-blue-500 dark:focus:border-blue-500"
+                        bind:value={rep.style}
+                      >
+                        <option value="stick">Stick</option>
+                        <option value="cartoon">Cartoon</option>
+                        <option value="surface">Surface</option>$
+                        <option value="sphere">Sphere</option>
+                      </select>
+                    </div>
+                    <div
+                      class="flex p-1 items-center text-gray-700 space-x-1 text-sm"
+                    >
+                      <div class="">Opacity</div>
+                      <input
+                        id="around"
+                        type="range"
+                        value={rep.opacity}
+                        min="0"
+                        max="1"
+                        step="0.1"
+                        on:change={(event) => {
+                          rep.opacity = event.target.value;
+                        }}
+                        class="h-2 w-full bg-gray-200 rounded-lg appearance-none cursor-pointer dark:bg-gray-700"
+                      />
+                      <input type="text" bind:value={rep.opacity} class="w-8" />
+                    </div>
+                    <div
+                      class="flex p-1 items-center text-gray-700 space-x-1 text-sm"
+                    >
+                      <div class="">scale</div>
+                      <input
+                        id="around"
+                        type="range"
+                        value={rep.scale}
+                        min="0"
+                        max="1"
+                        step="0.1"
+                        on:change={(event) => {
+                          rep.scale = event.target.value;
+                        }}
+                        class="h-2 w-full bg-gray-200 rounded-lg appearance-none cursor-pointer dark:bg-gray-700"
+                      />
+                      <input type="text" bind:value={rep.scale} class="w-8" />
+                    </div>
+                    <div
+                      class="flex p-1 items-center text-gray-700 space-x-1 text-sm"
+                    >
+                      <div class="">Expand selection</div>
+                      <input
+                        id="around"
+                        type="range"
+                        value={rep.around}
+                        min="0"
+                        max="10"
+                        step="0.5"
+                        on:change={(event) => {
+                          rep.around = event.target.value;
+                        }}
+                        class="h-2 w-1/3 bg-gray-200 rounded-lg appearance-none cursor-pointer dark:bg-gray-700"
+                      />
+                      <input type="text" bind:value={rep.around} class="w-8" />
+                      <div>Å</div>
+                    </div>
+
+                    <div
+                      class="flex p-1 items-center text-gray-700 space-x-1 text-sm"
+                    >
+                      <div class="flex space-x-1 w-1/2">
+                        <span>Full residue</span>
+                        <label
+                          class="relative inline-flex items-center mr-5 cursor-pointer text-center"
+                        >
+                          <input
+                            type="checkbox"
+                            value=""
+                            class="sr-only peer"
+                            bind:checked={rep.byres}
+                          />
+                          <div
+                            class="w-11 h-6 bg-gray-200 rounded-full peer dark:bg-gray-700 peer-focus:ring-4 peer-focus:ring-orange-300 dark:peer-focus:ring-orange-800 peer-checked:after:translate-x-full peer-checked:after:border-white after:content-[''] after:absolute after:top-0.5 after:left-[2px] after:bg-white after:border-gray-300 after:border after:rounded-full after:h-5 after:w-5 after:transition-all dark:border-gray-600 peer-checked:bg-orange-400"
+                          />
+                        </label>
+                      </div>
+                      <div class="flex space-x-1 w-1/2">
+                        <span>Only sidechain</span>
+                        <label
+                          class="relative inline-flex items-center mr-5 cursor-pointer text-center"
+                        >
+                          <input
+                            type="checkbox"
+                            value=""
+                            class="sr-only peer"
+                            bind:checked={rep.sidechain}
+                          />
+                          <div
+                            class="w-11 h-6 bg-gray-200 rounded-full peer dark:bg-gray-700 peer-focus:ring-4 peer-focus:ring-orange-300 dark:peer-focus:ring-orange-800 peer-checked:after:translate-x-full peer-checked:after:border-white after:content-[''] after:absolute after:top-0.5 after:left-[2px] after:bg-white after:border-gray-300 after:border after:rounded-full after:h-5 after:w-5 after:transition-all dark:border-gray-600 peer-checked:bg-orange-400"
+                          />
+                        </label>
+                      </div>
+                    </div>
+
+                    <div class="flex space-x-2 mt-2">
+                      <button
+                        class={rep.color === "orangeCarbon"
+                          ? "bg-orange-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-orange-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "orangeCarbon")}
+                      />
+                      <button
+                        class={rep.color === "redCarbon"
+                          ? "bg-red-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-red-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "redCarbon")}
+                      />
+                      <button
+                        class={rep.color === "blackCarbon"
+                          ? "bg-black rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-black rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "blackCarbon")}
+                      />
+                      <button
+                        class={rep.color === "blueCarbon"
+                          ? "bg-blue-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-blue-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "blueCarbon")}
+                      />
+                      <button
+                        class={rep.color === "grayCarbon"
+                          ? "bg-gray-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-gray-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "grayCarbon")}
+                      />
+                      <button
+                        class={rep.color === "greenCarbon"
+                          ? "bg-green-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-green-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "greenCarbon")}
+                      />
+                      <button
+                        class={rep.color === "cyanCarbon"
+                          ? "bg-cyan-600 rounded-full w-8 h-8 border-4 border-gray-300  cursor-pointer"
+                          : "bg-cyan-600 rounded-full w-8 h-8 border-4 border-white cursor-pointer"}
+                        on:click={() => (rep.color = "cyanCarbon")}
+                      />
+                    </div>
+                    <div class="flex space-x-2 py-2 text-sm">
+                      <button
+                        class={rep.color === "alphafold"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "alphafold")}
+                      >
+                        AlphaFold
+                      </button>
+                      <button
+                        class={rep.color === "hydrophobicity"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "hydrophobicity")}
+                      >
+                        Hydrophobicity
+                      </button>
+                      <button
+                        class={rep.color === "default"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "default")}
+                      >
+                        PyMol
+                      </button>
+                      <button
+                        class={rep.color === "Jmol"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "Jmol")}
+                      >
+                        Jmol
+                      </button>
+                    </div>
+                    <div class="flex space-x-2 py-2 text-sm">
+                      <button
+                        class={rep.color === "chain"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "chain")}
+                      >
+                        Chain
+                      </button>
+                      <button
+                        class={rep.color === "spectrum"
+                          ? "rounded-lg p-1 border border-gray-400 cursor-pointer bg-gray-200"
+                          : "rounded-lg p-1 border border-gray-200 cursor-pointer bg-white"}
+                        on:click={() => (rep.color = "spectrum")}
+                      >
+                        Spectrum
+                      </button>
+                    </div>
+                  </div>
+                {/if}
+              </div>
+            </div>
+          {/each}
+
+          <button
+            class="w-full flex text-orange-600 justify-center my-2 text-sm space-x-2 items-center hover:text-gray-600 cursor-pointer"
+            on:click={insertRep}
+          >
+            <svg
+              xmlns="http://www.w3.org/2000/svg"
+              fill="none"
+              viewBox="0 0 24 24"
+              stroke-width="2"
+              stroke="currentColor"
+              class="w-4 h-4"
+            >
+              <path
+                stroke-linecap="round"
+                stroke-linejoin="round"
+                d="M12 9v6m3-3H9m12 0a9 9 0 11-18 0 9 9 0 0118 0z"
+              />
+            </svg>
+
+            <div>Add representation</div>
+          </button>
+        </div>
+      {/if}
+    </div>
+  </div>
+</div>
+
+<style>
+  *,
+  :before,
+  :after {
+    box-sizing: border-box;
+    border-width: 0;
+    border-style: solid;
+    border-color: #e5e7eb;
+  }
+  :before,
+  :after {
+    --tw-content: "";
+  }
+  html {
+    line-height: 1.5;
+    -webkit-text-size-adjust: 100%;
+    -moz-tab-size: 4;
+    -o-tab-size: 4;
+    tab-size: 4;
+    font-family:
+      ui-sans-serif,
+      system-ui,
+      -apple-system,
+      BlinkMacSystemFont,
+      Segoe UI,
+      Roboto,
+      Helvetica Neue,
+      Arial,
+      Noto Sans,
+      sans-serif,
+      "Apple Color Emoji",
+      "Segoe UI Emoji",
+      Segoe UI Symbol,
+      "Noto Color Emoji";
+    font-feature-settings: normal;
+  }
+  body {
+    margin: 0;
+    line-height: inherit;
+  }
+  hr {
+    height: 0;
+    color: inherit;
+    border-top-width: 1px;
+  }
+  abbr:where([title]) {
+    -webkit-text-decoration: underline dotted;
+    text-decoration: underline dotted;
+  }
+  h1,
+  h2,
+  h3,
+  h4,
+  h5,
+  h6 {
+    font-size: inherit;
+    font-weight: inherit;
+  }
+  a {
+    color: inherit;
+    text-decoration: inherit;
+  }
+  b,
+  strong {
+    font-weight: bolder;
+  }
+  code,
+  kbd,
+  samp,
+  pre {
+    font-family:
+      ui-monospace,
+      SFMono-Regular,
+      Menlo,
+      Monaco,
+      Consolas,
+      Liberation Mono,
+      Courier New,
+      monospace;
+    font-size: 1em;
+  }
+  small {
+    font-size: 80%;
+  }
+  sub,
+  sup {
+    font-size: 75%;
+    line-height: 0;
+    position: relative;
+    vertical-align: baseline;
+  }
+  sub {
+    bottom: -0.25em;
+  }
+  sup {
+    top: -0.5em;
+  }
+  table {
+    text-indent: 0;
+    border-color: inherit;
+    border-collapse: collapse;
+  }
+  button,
+  input,
+  optgroup,
+  select,
+  textarea {
+    font-family: inherit;
+    font-size: 100%;
+    font-weight: inherit;
+    line-height: inherit;
+    color: inherit;
+    margin: 0;
+    padding: 0;
+  }
+  button,
+  select {
+    text-transform: none;
+  }
+  button,
+  [type="button"],
+  [type="reset"],
+  [type="submit"] {
+    -webkit-appearance: button;
+    background-color: transparent;
+    background-image: none;
+  }
+  :-moz-focusring {
+    outline: auto;
+  }
+  :-moz-ui-invalid {
+    box-shadow: none;
+  }
+  progress {
+    vertical-align: baseline;
+  }
+  ::-webkit-inner-spin-button,
+  ::-webkit-outer-spin-button {
+    height: auto;
+  }
+  [type="search"] {
+    -webkit-appearance: textfield;
+    outline-offset: -2px;
+  }
+  ::-webkit-search-decoration {
+    -webkit-appearance: none;
+  }
+  ::-webkit-file-upload-button {
+    -webkit-appearance: button;
+    font: inherit;
+  }
+  summary {
+    display: list-item;
+  }
+  blockquote,
+  dl,
+  dd,
+  h1,
+  h2,
+  h3,
+  h4,
+  h5,
+  h6,
+  hr,
+  figure,
+  p,
+  pre {
+    margin: 0;
+  }
+  fieldset {
+    margin: 0;
+    padding: 0;
+  }
+  legend {
+    padding: 0;
+  }
+  ol,
+  ul,
+  menu {
+    list-style: none;
+    margin: 0;
+    padding: 0;
+  }
+  textarea {
+    resize: vertical;
+  }
+  input::-moz-placeholder,
+  textarea::-moz-placeholder {
+    opacity: 1;
+    color: #9ca3af;
+  }
+  input::placeholder,
+  textarea::placeholder {
+    opacity: 1;
+    color: #9ca3af;
+  }
+  button,
+  [role="button"] {
+    cursor: pointer;
+  }
+  :disabled {
+    cursor: default;
+  }
+  img,
+  svg,
+  video,
+  canvas,
+  audio,
+  iframe,
+  embed,
+  object {
+    display: block;
+    vertical-align: middle;
+  }
+  img,
+  video {
+    max-width: 100%;
+    height: auto;
+  }
+  [hidden] {
+    display: none;
+  }
+  *,
+  :before,
+  :after {
+    --tw-border-spacing-x: 0;
+    --tw-border-spacing-y: 0;
+    --tw-translate-x: 0;
+    --tw-translate-y: 0;
+    --tw-rotate: 0;
+    --tw-skew-x: 0;
+    --tw-skew-y: 0;
+    --tw-scale-x: 1;
+    --tw-scale-y: 1;
+    --tw-pan-x: ;
+    --tw-pan-y: ;
+    --tw-pinch-zoom: ;
+    --tw-scroll-snap-strictness: proximity;
+    --tw-ordinal: ;
+    --tw-slashed-zero: ;
+    --tw-numeric-figure: ;
+    --tw-numeric-spacing: ;
+    --tw-numeric-fraction: ;
+    --tw-ring-inset: ;
+    --tw-ring-offset-width: 0px;
+    --tw-ring-offset-color: #fff;
+    --tw-ring-color: rgb(59 130 246 / 0.5);
+    --tw-ring-offset-shadow: 0 0 #0000;
+    --tw-ring-shadow: 0 0 #0000;
+    --tw-shadow: 0 0 #0000;
+    --tw-shadow-colored: 0 0 #0000;
+    --tw-blur: ;
+    --tw-brightness: ;
+    --tw-contrast: ;
+    --tw-grayscale: ;
+    --tw-hue-rotate: ;
+    --tw-invert: ;
+    --tw-saturate: ;
+    --tw-sepia: ;
+    --tw-drop-shadow: ;
+    --tw-backdrop-blur: ;
+    --tw-backdrop-brightness: ;
+    --tw-backdrop-contrast: ;
+    --tw-backdrop-grayscale: ;
+    --tw-backdrop-hue-rotate: ;
+    --tw-backdrop-invert: ;
+    --tw-backdrop-opacity: ;
+    --tw-backdrop-saturate: ;
+    --tw-backdrop-sepia: ;
+  }
+  ::backdrop {
+    --tw-border-spacing-x: 0;
+    --tw-border-spacing-y: 0;
+    --tw-translate-x: 0;
+    --tw-translate-y: 0;
+    --tw-rotate: 0;
+    --tw-skew-x: 0;
+    --tw-skew-y: 0;
+    --tw-scale-x: 1;
+    --tw-scale-y: 1;
+    --tw-pan-x: ;
+    --tw-pan-y: ;
+    --tw-pinch-zoom: ;
+    --tw-scroll-snap-strictness: proximity;
+    --tw-ordinal: ;
+    --tw-slashed-zero: ;
+    --tw-numeric-figure: ;
+    --tw-numeric-spacing: ;
+    --tw-numeric-fraction: ;
+    --tw-ring-inset: ;
+    --tw-ring-offset-width: 0px;
+    --tw-ring-offset-color: #fff;
+    --tw-ring-color: rgb(59 130 246 / 0.5);
+    --tw-ring-offset-shadow: 0 0 #0000;
+    --tw-ring-shadow: 0 0 #0000;
+    --tw-shadow: 0 0 #0000;
+    --tw-shadow-colored: 0 0 #0000;
+    --tw-blur: ;
+    --tw-brightness: ;
+    --tw-contrast: ;
+    --tw-grayscale: ;
+    --tw-hue-rotate: ;
+    --tw-invert: ;
+    --tw-saturate: ;
+    --tw-sepia: ;
+    --tw-drop-shadow: ;
+    --tw-backdrop-blur: ;
+    --tw-backdrop-brightness: ;
+    --tw-backdrop-contrast: ;
+    --tw-backdrop-grayscale: ;
+    --tw-backdrop-hue-rotate: ;
+    --tw-backdrop-invert: ;
+    --tw-backdrop-opacity: ;
+    --tw-backdrop-saturate: ;
+    --tw-backdrop-sepia: ;
+  }
+  .container {
+    width: 100%;
+  }
+  @media (min-width: 640px) {
+    .container {
+      max-width: 640px;
+    }
+  }
+  @media (min-width: 768px) {
+    .container {
+      max-width: 768px;
+    }
+  }
+  @media (min-width: 1024px) {
+    .container {
+      max-width: 1024px;
+    }
+  }
+  @media (min-width: 1280px) {
+    .container {
+      max-width: 1280px;
+    }
+  }
+  @media (min-width: 1536px) {
+    .container {
+      max-width: 1536px;
+    }
+  }
+  .sr-only {
+    position: absolute;
+    width: 1px;
+    height: 1px;
+    padding: 0;
+    margin: -1px;
+    overflow: hidden;
+    clip: rect(0, 0, 0, 0);
+    white-space: nowrap;
+    border-width: 0;
+  }
+  .visible {
+    visibility: visible;
+  }
+  .absolute {
+    position: absolute;
+  }
+  .relative {
+    position: relative;
+  }
+  .bottom-0 {
+    bottom: 0px;
+  }
+  .left-0 {
+    left: 0px;
+  }
+  .right-0 {
+    right: 0px;
+  }
+  .right-2 {
+    right: 0.5rem;
+  }
+  .right-2\.5 {
+    right: 0.625rem;
+  }
+  .top-0 {
+    top: 0px;
+  }
+  .top-2 {
+    top: 0.5rem;
+  }
+  .top-2\.5 {
+    top: 0.625rem;
+  }
+  .z-10 {
+    z-index: 10;
+  }
+  .z-50 {
+    z-index: 50;
+  }
+  .my-2 {
+    margin-top: 0.5rem;
+    margin-bottom: 0.5rem;
+  }
+  .mb-2 {
+    margin-bottom: 0.5rem;
+  }
+  .mb-4 {
+    margin-bottom: 1rem;
+  }
+  .mr-2 {
+    margin-right: 0.5rem;
+  }
+  .ml-1 {
+    margin-left: 0.25rem;
+  }
+  .ml-2 {
+    margin-left: 0.5rem;
+  }
+  .mr-5 {
+    margin-right: 1.25rem;
+  }
+  .mt-2 {
+    margin-top: 0.5rem;
+  }
+  .block {
+    display: block;
+  }
+  .flex {
+    display: flex;
+  }
+  .inline-flex {
+    display: inline-flex;
+  }
+  .contents {
+    display: contents;
+  }
+  .h-2 {
+    height: 0.5rem;
+  }
+  .h-3 {
+    height: 0.75rem;
+  }
+  .h-4 {
+    height: 1rem;
+  }
+  .h-5 {
+    height: 1.25rem;
+  }
+  .h-6 {
+    height: 1.5rem;
+  }
+  .h-8 {
+    height: 2rem;
+  }
+  .h-96 {
+    height: 24rem;
+  }
+  .h-full {
+    height: 100%;
+  }
+  .h-screen {
+    height: 100vh;
+  }
+  .w-1\/2 {
+    width: 50%;
+  }
+  .w-1\/3 {
+    width: 33.333333%;
+  }
+  .w-11 {
+    width: 2.75rem;
+  }
+  .w-2\/3 {
+    width: 66.666667%;
+  }
+  .w-3 {
+    width: 0.75rem;
+  }
+  .w-4 {
+    width: 1rem;
+  }
+  .w-5 {
+    width: 1.25rem;
+  }
+  .w-8 {
+    width: 2rem;
+  }
+  .w-80 {
+    width: 20rem;
+  }
+  .w-full {
+    width: 100%;
+  }
+  .max-w-4xl {
+    max-width: 56rem;
+  }
+  .rotate-90 {
+    --tw-rotate: 90deg;
+    transform: translate(var(--tw-translate-x), var(--tw-translate-y))
+      rotate(var(--tw-rotate)) skew(var(--tw-skew-x)) skewY(var(--tw-skew-y))
+      scaleX(var(--tw-scale-x)) scaleY(var(--tw-scale-y));
+  }
+  .transform {
+    transform: translate(var(--tw-translate-x), var(--tw-translate-y))
+      rotate(var(--tw-rotate)) skew(var(--tw-skew-x)) skewY(var(--tw-skew-y))
+      scaleX(var(--tw-scale-x)) scaleY(var(--tw-scale-y));
+  }
+  .cursor-pointer {
+    cursor: pointer;
+  }
+  .appearance-none {
+    -webkit-appearance: none;
+    -moz-appearance: none;
+    appearance: none;
+  }
+  .flex-col {
+    flex-direction: column;
+  }
+  .fill-current {
+    fill: currentColor;
+  }
+  .flex-wrap {
+    flex-wrap: wrap;
+  }
+  .items-center {
+    align-items: center;
+  }
+  .justify-center {
+    justify-content: center;
+  }
+  .gap-px {
+    gap: 1px;
+  }
+  .space-x-1 > :not([hidden]) ~ :not([hidden]) {
+    --tw-space-x-reverse: 0;
+    margin-right: calc(0.25rem * var(--tw-space-x-reverse));
+    margin-left: calc(0.25rem * calc(1 - var(--tw-space-x-reverse)));
+  }
+  .space-x-2 > :not([hidden]) ~ :not([hidden]) {
+    --tw-space-x-reverse: 0;
+    margin-right: calc(0.5rem * var(--tw-space-x-reverse));
+    margin-left: calc(0.5rem * calc(1 - var(--tw-space-x-reverse)));
+  }
+  .divide-x > :not([hidden]) ~ :not([hidden]) {
+    --tw-divide-x-reverse: 0;
+    border-right-width: calc(1px * var(--tw-divide-x-reverse));
+    border-left-width: calc(1px * calc(1 - var(--tw-divide-x-reverse)));
+  }
+  .divide-y > :not([hidden]) ~ :not([hidden]) {
+    --tw-divide-y-reverse: 0;
+    border-top-width: calc(1px * calc(1 - var(--tw-divide-y-reverse)));
+    border-bottom-width: calc(1px * var(--tw-divide-y-reverse));
+  }
+  .overflow-hidden {
+    overflow: hidden;
+  }
+  .overflow-y-auto {
+    overflow-y: auto;
+  }
+  .rounded {
+    border-radius: 0.25rem;
+  }
+  .rounded-full {
+    border-radius: 9999px;
+  }
+  .rounded-lg {
+    border-radius: 0.5rem;
+  }
+  .rounded-br {
+    border-bottom-right-radius: 0.25rem;
+  }
+  .border {
+    border-width: 1px;
+  }
+  .border-4 {
+    border-width: 4px;
+  }
+  .border-b {
+    border-bottom-width: 1px;
+  }
+  .border-l {
+    border-left-width: 1px;
+  }
+  .border-r {
+    border-right-width: 1px;
+  }
+  .border-t {
+    border-top-width: 1px;
+  }
+  .border-solid {
+    border-style: solid;
+  }
+  .border-dashed {
+    border-style: dashed;
+  }
+  .border-gray-200 {
+    --tw-border-opacity: 1;
+    border-color: rgb(229 231 235 / var(--tw-border-opacity));
+  }
+  .border-gray-300 {
+    --tw-border-opacity: 1;
+    border-color: rgb(209 213 219 / var(--tw-border-opacity));
+  }
+  .border-gray-400 {
+    --tw-border-opacity: 1;
+    border-color: rgb(156 163 175 / var(--tw-border-opacity));
+  }
+  .border-white {
+    --tw-border-opacity: 1;
+    border-color: rgb(255 255 255 / var(--tw-border-opacity));
+  }
+  .bg-black {
+    --tw-bg-opacity: 1;
+    background-color: rgb(0 0 0 / var(--tw-bg-opacity));
+  }
+  .bg-blue-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(37 99 235 / var(--tw-bg-opacity));
+  }
+  .bg-cyan-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(8 145 178 / var(--tw-bg-opacity));
+  }
+  .bg-gray-100 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(243 244 246 / var(--tw-bg-opacity));
+  }
+  .bg-gray-200 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(229 231 235 / var(--tw-bg-opacity));
+  }
+  .bg-gray-50 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(249 250 251 / var(--tw-bg-opacity));
+  }
+  .bg-gray-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(75 85 99 / var(--tw-bg-opacity));
+  }
+  .bg-green-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(22 163 74 / var(--tw-bg-opacity));
+  }
+  .bg-orange-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(234 88 12 / var(--tw-bg-opacity));
+  }
+  .bg-red-600 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(220 38 38 / var(--tw-bg-opacity));
+  }
+  .bg-transparent {
+    background-color: transparent;
+  }
+  .bg-white {
+    --tw-bg-opacity: 1;
+    background-color: rgb(255 255 255 / var(--tw-bg-opacity));
+  }
+  .p-1 {
+    padding: 0.25rem;
+  }
+  .p-1\.5 {
+    padding: 0.375rem;
+  }
+  .p-2 {
+    padding: 0.5rem;
+  }
+  .p-2\.5 {
+    padding: 0.625rem;
+  }
+  .p-4 {
+    padding: 1rem;
+  }
+  .p-5 {
+    padding: 1.25rem;
+  }
+  .px-2 {
+    padding-left: 0.5rem;
+    padding-right: 0.5rem;
+  }
+  .px-4 {
+    padding-left: 1rem;
+    padding-right: 1rem;
+  }
+  .py-1 {
+    padding-top: 0.25rem;
+    padding-bottom: 0.25rem;
+  }
+  .py-2 {
+    padding-top: 0.5rem;
+    padding-bottom: 0.5rem;
+  }
+  .py-4 {
+    padding-top: 1rem;
+    padding-bottom: 1rem;
+  }
+  .text-center {
+    text-align: center;
+  }
+  .text-base {
+    font-size: 1rem;
+    line-height: 1.5rem;
+  }
+  .text-sm {
+    font-size: 0.875rem;
+    line-height: 1.25rem;
+  }
+  .text-xs {
+    font-size: 0.75rem;
+    line-height: 1rem;
+  }
+  .font-medium {
+    font-weight: 500;
+  }
+  .font-semibold {
+    font-weight: 600;
+  }
+  .text-gray-400 {
+    --tw-text-opacity: 1;
+    color: rgb(156 163 175 / var(--tw-text-opacity));
+  }
+  .text-gray-500 {
+    --tw-text-opacity: 1;
+    color: rgb(107 114 128 / var(--tw-text-opacity));
+  }
+  .text-gray-600 {
+    --tw-text-opacity: 1;
+    color: rgb(75 85 99 / var(--tw-text-opacity));
+  }
+  .text-gray-700 {
+    --tw-text-opacity: 1;
+    color: rgb(55 65 81 / var(--tw-text-opacity));
+  }
+  .text-gray-900 {
+    --tw-text-opacity: 1;
+    color: rgb(17 24 39 / var(--tw-text-opacity));
+  }
+  .text-orange-600 {
+    --tw-text-opacity: 1;
+    color: rgb(234 88 12 / var(--tw-text-opacity));
+  }
+  .invert {
+    --tw-invert: invert(100%);
+    filter: var(--tw-blur) var(--tw-brightness) var(--tw-contrast)
+      var(--tw-grayscale) var(--tw-hue-rotate) var(--tw-invert)
+      var(--tw-saturate) var(--tw-sepia) var(--tw-drop-shadow);
+  }
+  .transition-transform {
+    transition-property: transform;
+    transition-timing-function: cubic-bezier(0.4, 0, 0.2, 1);
+    transition-duration: 0.15s;
+  }
+  .scroll-hide {
+    -ms-overflow-style: none;
+    scrollbar-width: none;
+  }
+  .sr-only {
+    clip: rect(0, 0, 0, 0);
+    position: absolute;
+    margin: -1px;
+    border-width: 0;
+    padding: 0;
+    width: 1px;
+    height: 1px;
+    overflow: hidden;
+    white-space: nowrap;
+  }
+  .scroll-hide::-webkit-scrollbar {
+    display: none;
+  }
+  .gradio-container {
+    -webkit-text-size-adjust: 100%;
+    line-height: 1.5;
+    font-family:
+      Source Sans Pro,
+      ui-sans-serif,
+      system-ui,
+      -apple-system,
+      BlinkMacSystemFont,
+      Segoe UI,
+      Roboto,
+      Helvetica Neue,
+      Arial,
+      Noto Sans,
+      sans-serif,
+      "Apple Color Emoji",
+      "Segoe UI Emoji",
+      Segoe UI Symbol,
+      "Noto Color Emoji";
+    -moz-tab-size: 4;
+    -o-tab-size: 4;
+    tab-size: 4;
+  }
+  .cropper-container {
+    position: relative;
+    touch-action: none;
+    font-size: 0;
+    line-height: 0;
+    direction: ltr;
+    -webkit-user-select: none;
+    -moz-user-select: none;
+    user-select: none;
+  }
+  .cropper-container img {
+    display: block;
+    image-orientation: 0deg;
+    width: 100%;
+    min-width: 0 !important;
+    max-width: none !important;
+    height: 100%;
+    min-height: 0 !important;
+    max-height: none !important;
+  }
+  .cropper-wrap-box,
+  .cropper-canvas,
+  .cropper-drag-box,
+  .cropper-crop-box,
+  .cropper-modal {
+    position: absolute;
+    top: 0;
+    right: 0;
+    bottom: 0;
+    left: 0;
+  }
+  .cropper-wrap-box,
+  .cropper-canvas {
+    overflow: hidden;
+  }
+  .cropper-drag-box {
+    opacity: 0;
+    background-color: #fff;
+  }
+  .cropper-modal {
+    opacity: 0.5;
+    background-color: #000;
+  }
+  .cropper-view-box {
+    display: block;
+    outline: 1px solid #39f;
+    outline-color: #3399ffbf;
+    width: 100%;
+    height: 100%;
+    overflow: hidden;
+  }
+  .cropper-dashed {
+    display: block;
+    position: absolute;
+    opacity: 0.5;
+    border: 0 dashed #eee;
+  }
+  .cropper-dashed.dashed-h {
+    top: calc(100% / 3);
+    left: 0;
+    border-top-width: 1px;
+    border-bottom-width: 1px;
+    width: 100%;
+    height: calc(100% / 3);
+  }
+  .cropper-dashed.dashed-v {
+    top: 0;
+    left: calc(100% / 3);
+    border-right-width: 1px;
+    border-left-width: 1px;
+    width: calc(100% / 3);
+    height: 100%;
+  }
+  .cropper-center {
+    display: block;
+    position: absolute;
+    top: 50%;
+    left: 50%;
+    opacity: 0.75;
+    width: 0;
+    height: 0;
+  }
+  .cropper-center:before,
+  .cropper-center:after {
+    display: block;
+    position: absolute;
+    background-color: #eee;
+    content: " ";
+  }
+  .cropper-center:before {
+    top: 0;
+    left: -3px;
+    width: 7px;
+    height: 1px;
+  }
+  .cropper-center:after {
+    top: -3px;
+    left: 0;
+    width: 1px;
+    height: 7px;
+  }
+  .cropper-face,
+  .cropper-line,
+  .cropper-point {
+    display: block;
+    position: absolute;
+    opacity: 0.1;
+    width: 100%;
+    height: 100%;
+  }
+  .cropper-face {
+    top: 0;
+    left: 0;
+    background-color: #fff;
+  }
+  .cropper-line {
+    background-color: #39f;
+  }
+  .cropper-line.line-e {
+    top: 0;
+    right: -3px;
+    cursor: ew-resize;
+    width: 5px;
+  }
+  .cropper-line.line-n {
+    top: -3px;
+    left: 0;
+    cursor: ns-resize;
+    height: 5px;
+  }
+  .cropper-line.line-w {
+    top: 0;
+    left: -3px;
+    cursor: ew-resize;
+    width: 5px;
+  }
+  .cropper-line.line-s {
+    bottom: -3px;
+    left: 0;
+    cursor: ns-resize;
+    height: 5px;
+  }
+  .cropper-point {
+    opacity: 0.75;
+    background-color: #39f;
+    width: 5px;
+    height: 5px;
+  }
+  .cropper-point.point-e {
+    top: 50%;
+    right: -3px;
+    cursor: ew-resize;
+    margin-top: -3px;
+  }
+  .cropper-point.point-n {
+    top: -3px;
+    left: 50%;
+    cursor: ns-resize;
+    margin-left: -3px;
+  }
+  .cropper-point.point-w {
+    top: 50%;
+    left: -3px;
+    cursor: ew-resize;
+    margin-top: -3px;
+  }
+  .cropper-point.point-s {
+    bottom: -3px;
+    left: 50%;
+    cursor: s-resize;
+    margin-left: -3px;
+  }
+  .cropper-point.point-ne {
+    top: -3px;
+    right: -3px;
+    cursor: nesw-resize;
+  }
+  .cropper-point.point-nw {
+    top: -3px;
+    left: -3px;
+    cursor: nwse-resize;
+  }
+  .cropper-point.point-sw {
+    bottom: -3px;
+    left: -3px;
+    cursor: nesw-resize;
+  }
+  .cropper-point.point-se {
+    right: -3px;
+    bottom: -3px;
+    opacity: 1;
+    cursor: nwse-resize;
+    width: 20px;
+    height: 20px;
+  }
+  @media (min-width: 768px) {
+    .cropper-point.point-se {
+      width: 15px;
+      height: 15px;
+    }
+  }
+  @media (min-width: 992px) {
+    .cropper-point.point-se {
+      width: 10px;
+      height: 10px;
+    }
+  }
+  @media (min-width: 1200px) {
+    .cropper-point.point-se {
+      opacity: 0.75;
+      width: 5px;
+      height: 5px;
+    }
+  }
+  .cropper-point.point-se:before {
+    display: block;
+    position: absolute;
+    right: -50%;
+    bottom: -50%;
+    opacity: 0;
+    background-color: #39f;
+    width: 200%;
+    height: 200%;
+    content: " ";
+  }
+  .cropper-invisible {
+    opacity: 0;
+  }
+  .cropper-bg {
+    background-image: url(data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQAQMAAAAlPW0iAAAAA3NCSVQICAjb4U/gAAAABlBMVEXMzMz////TjRV2AAAACXBIWXMAAArrAAAK6wGCiw1aAAAAHHRFWHRTb2Z0d2FyZQBBZG9iZSBGaXJld29ya3MgQ1M26LyyjAAAABFJREFUCJlj+M/AgBVhF/0PAH6/D/HkDxOGAAAAAElFTkSuQmCC);
+  }
+  .cropper-hide {
+    display: block;
+    position: absolute;
+    width: 0;
+    height: 0;
+  }
+  .cropper-hidden {
+    display: none !important;
+  }
+  .cropper-move {
+    cursor: move;
+  }
+  .cropper-crop {
+    cursor: crosshair;
+  }
+  .cropper-disabled .cropper-drag-box,
+  .cropper-disabled .cropper-face,
+  .cropper-disabled .cropper-line,
+  .cropper-disabled .cropper-point {
+    cursor: not-allowed;
+  }
+  .after\:absolute:after {
+    content: var(--tw-content);
+    position: absolute;
+  }
+  .after\:left-\[2px\]:after {
+    content: var(--tw-content);
+    left: 2px;
+  }
+  .after\:top-0:after {
+    content: var(--tw-content);
+    top: 0px;
+  }
+  .after\:top-0\.5:after {
+    content: var(--tw-content);
+    top: 0.125rem;
+  }
+  .after\:h-5:after {
+    content: var(--tw-content);
+    height: 1.25rem;
+  }
+  .after\:w-5:after {
+    content: var(--tw-content);
+    width: 1.25rem;
+  }
+  .after\:rounded-full:after {
+    content: var(--tw-content);
+    border-radius: 9999px;
+  }
+  .after\:border:after {
+    content: var(--tw-content);
+    border-width: 1px;
+  }
+  .after\:border-gray-300:after {
+    content: var(--tw-content);
+    --tw-border-opacity: 1;
+    border-color: rgb(209 213 219 / var(--tw-border-opacity));
+  }
+  .after\:bg-white:after {
+    content: var(--tw-content);
+    --tw-bg-opacity: 1;
+    background-color: rgb(255 255 255 / var(--tw-bg-opacity));
+  }
+  .after\:transition-all:after {
+    content: var(--tw-content);
+    transition-property: all;
+    transition-timing-function: cubic-bezier(0.4, 0, 0.2, 1);
+    transition-duration: 0.15s;
+  }
+  .after\:content-\[\'\'\]:after {
+    --tw-content: "";
+    content: var(--tw-content);
+  }
+  .hover\:bg-gray-200:hover {
+    --tw-bg-opacity: 1;
+    background-color: rgb(229 231 235 / var(--tw-bg-opacity));
+  }
+  .hover\:text-gray-600:hover {
+    --tw-text-opacity: 1;
+    color: rgb(75 85 99 / var(--tw-text-opacity));
+  }
+  .hover\:text-gray-900:hover {
+    --tw-text-opacity: 1;
+    color: rgb(17 24 39 / var(--tw-text-opacity));
+  }
+  .hover\:text-orange-600:hover {
+    --tw-text-opacity: 1;
+    color: rgb(234 88 12 / var(--tw-text-opacity));
+  }
+  .focus\:border-blue-500:focus {
+    --tw-border-opacity: 1;
+    border-color: rgb(59 130 246 / var(--tw-border-opacity));
+  }
+  .focus\:ring-blue-500:focus {
+    --tw-ring-opacity: 1;
+    --tw-ring-color: rgb(59 130 246 / var(--tw-ring-opacity));
+  }
+  .peer:checked ~ .peer-checked\:bg-orange-400 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(251 146 60 / var(--tw-bg-opacity));
+  }
+  .peer:checked ~ .peer-checked\:after\:translate-x-full:after {
+    content: var(--tw-content);
+    --tw-translate-x: 100%;
+    transform: translate(var(--tw-translate-x), var(--tw-translate-y))
+      rotate(var(--tw-rotate)) skew(var(--tw-skew-x)) skewY(var(--tw-skew-y))
+      scaleX(var(--tw-scale-x)) scaleY(var(--tw-scale-y));
+  }
+  .peer:checked ~ .peer-checked\:after\:border-white:after {
+    content: var(--tw-content);
+    --tw-border-opacity: 1;
+    border-color: rgb(255 255 255 / var(--tw-border-opacity));
+  }
+  .peer:focus ~ .peer-focus\:ring-4 {
+    --tw-ring-offset-shadow: var(--tw-ring-inset) 0 0 0
+      var(--tw-ring-offset-width) var(--tw-ring-offset-color);
+    --tw-ring-shadow: var(--tw-ring-inset) 0 0 0
+      calc(4px + var(--tw-ring-offset-width)) var(--tw-ring-color);
+    box-shadow: var(--tw-ring-offset-shadow), var(--tw-ring-shadow),
+      var(--tw-shadow, 0 0 #0000);
+  }
+  .peer:focus ~ .peer-focus\:ring-orange-300 {
+    --tw-ring-opacity: 1;
+    --tw-ring-color: rgb(253 186 116 / var(--tw-ring-opacity));
+  }
+  @media (prefers-color-scheme: dark) {
+    .dark\:border-gray-600 {
+      --tw-border-opacity: 1;
+      border-color: rgb(75 85 99 / var(--tw-border-opacity));
+    }
+    .dark\:bg-gray-700 {
+      --tw-bg-opacity: 1;
+      background-color: rgb(55 65 81 / var(--tw-bg-opacity));
+    }
+    .dark\:bg-gray-800 {
+      --tw-bg-opacity: 1;
+      background-color: rgb(31 41 55 / var(--tw-bg-opacity));
+    }
+    .dark\:text-gray-400 {
+      --tw-text-opacity: 1;
+      color: rgb(156 163 175 / var(--tw-text-opacity));
+    }
+    .dark\:text-white {
+      --tw-text-opacity: 1;
+      color: rgb(255 255 255 / var(--tw-text-opacity));
+    }
+    .dark\:placeholder-gray-400::-moz-placeholder {
+      --tw-placeholder-opacity: 1;
+      color: rgb(156 163 175 / var(--tw-placeholder-opacity));
+    }
+    .dark\:placeholder-gray-400::placeholder {
+      --tw-placeholder-opacity: 1;
+      color: rgb(156 163 175 / var(--tw-placeholder-opacity));
+    }
+    .dark\:hover\:bg-gray-600:hover {
+      --tw-bg-opacity: 1;
+      background-color: rgb(75 85 99 / var(--tw-bg-opacity));
+    }
+    .dark\:hover\:text-white:hover {
+      --tw-text-opacity: 1;
+      color: rgb(255 255 255 / var(--tw-text-opacity));
+    }
+    .dark\:focus\:border-blue-500:focus {
+      --tw-border-opacity: 1;
+      border-color: rgb(59 130 246 / var(--tw-border-opacity));
+    }
+    .dark\:focus\:ring-blue-500:focus {
+      --tw-ring-opacity: 1;
+      --tw-ring-color: rgb(59 130 246 / var(--tw-ring-opacity));
+    }
+    .peer:focus ~ .dark\:peer-focus\:ring-orange-800 {
+      --tw-ring-opacity: 1;
+      --tw-ring-color: rgb(154 52 18 / var(--tw-ring-opacity));
+    }
+  }
+  .minh {
+    height: 600px;
+  }
+
+  .-top-1 {
+    top: -0.25rem;
+  }
+
+  .left-6 {
+    left: 1.5rem;
+  }
+
+  .h-4 {
+    height: 1rem;
+  }
+
+  .w-4 {
+    width: 1rem;
+  }
+
+  .w-max {
+    width: max-content;
+  }
+
+  .cursor-pointer {
+    cursor: pointer;
+  }
+
+  .rounded {
+    border-radius: 0.25rem;
+  }
+
+  .bg-gray-900 {
+    --tw-bg-opacity: 1;
+    background-color: rgb(17 24 39 / var(--tw-bg-opacity));
+  }
+
+  .fill-current {
+    fill: currentColor;
+  }
+
+  .p-10 {
+    padding: 2.5rem;
+  }
+
+  .px-2 {
+    padding-left: 0.5rem;
+    padding-right: 0.5rem;
+  }
+
+  .py-1 {
+    padding-top: 0.25rem;
+    padding-bottom: 0.25rem;
+  }
+
+  .text-sm {
+    font-size: 0.875rem;
+    line-height: 1.25rem;
+  }
+
+  .font-medium {
+    font-weight: 500;
+  }
+
+  .text-gray-50 {
+    --tw-text-opacity: 1;
+    color: rgb(249 250 251 / var(--tw-text-opacity));
+  }
+
+  .text-gray-500 {
+    --tw-text-opacity: 1;
+    color: rgb(107 114 128 / var(--tw-text-opacity));
+  }
+
+  .opacity-0 {
+    opacity: 0;
+  }
+
+  .opacity-100 {
+    opacity: 1;
+  }
+
+  .shadow {
+    --tw-shadow: 0 1px 3px 0 rgb(0 0 0 / 0.1), 0 1px 2px -1px rgb(0 0 0 / 0.1);
+    --tw-shadow-colored: 0 1px 3px 0 var(--tw-shadow-color),
+      0 1px 2px -1px var(--tw-shadow-color);
+    box-shadow: var(--tw-ring-offset-shadow, 0 0 #0000),
+      var(--tw-ring-shadow, 0 0 #0000), var(--tw-shadow);
+  }
+
+  .transition-opacity {
+    transition-property: opacity;
+    transition-timing-function: cubic-bezier(0.4, 0, 0.2, 1);
+    transition-duration: 150ms;
+  }
+
+  .hover\:text-orange-600:hover {
+    --tw-text-opacity: 1;
+    color: rgb(234 88 12 / var(--tw-text-opacity));
+  }
+</style>

gradio_molecule3d/frontend/shared/gradio.config.js

@@ -1,11 +0,0 @@
-import tailwindcss from "@tailwindcss/vite";
-
-export default {
-  plugins: [tailwindcss()],
-  svelte: {
-    preprocess: [],
-  },
-  build: {
-    target: "modules",
-  },
-};

gradio_molecule3d/frontend/shared/loading_spinner.svelte

@@ -0,0 +1,44 @@
+<!-- By Sam Herbert (@sherb), for everyone. More @ http://goo.gl/7AJzbL -->
+<svg
+  width="20"
+  height="20 "
+  viewBox="0 0 38 38"
+  xmlns="http://www.w3.org/2000/svg"
+>
+  <defs>
+    <linearGradient x1="8.042%" y1="0%" x2="65.682%" y2="23.865%" id="a">
+      <stop stop-color="#FF7C00" stop-opacity="0" offset="0%" />
+      <stop stop-color="#FF7C00" stop-opacity=".631" offset="63.146%" />
+      <stop stop-color="#FF7C00" offset="100%" />
+    </linearGradient>
+  </defs>
+  <g fill="none" fill-rule="evenodd">
+    <g transform="translate(1 1)">
+      <path
+        d="M36 18c0-9.94-8.06-18-18-18"
+        id="Oval-2"
+        stroke="url(#a)"
+        stroke-width="2"
+      >
+        <animateTransform
+          attributeName="transform"
+          type="rotate"
+          from="0 18 18"
+          to="360 18 18"
+          dur="0.9s"
+          repeatCount="indefinite"
+        />
+      </path>
+      <circle fill="#FFf" cx="36" cy="18" r="1">
+        <animateTransform
+          attributeName="transform"
+          type="rotate"
+          from="0 18 18"
+          to="360 18 18"
+          dur="0.9s"
+          repeatCount="indefinite"
+        />
+      </circle>
+    </g>
+  </g>
+</svg>

gradio_molecule3d/frontend/shared/package.json

@@ -1,36 +0,0 @@
-{
-  "name": "gradio_molecule3d",
-  "version": "0.9.2",
-  "description": "Gradio UI packages",
-  "type": "module",
-  "author": "",
-  "license": "ISC",
-  "private": false,
-  "dependencies": {
-    "@gradio/atoms": "^0.9.0",
-    "@gradio/client": "^1.6.0",
-    "@gradio/icons": "^0.8.0",
-    "@gradio/markdown": "^0.10.1",
-    "@gradio/statustracker": "^0.8.1",
-    "@gradio/upload": "^0.13.1",
-    "@gradio/utils": "^0.7.0",
-    "@gradio/wasm": "^0.14.1",
-    "@tailwindcss/vite": "^4.0.0-alpha.30",
-    "3dmol": "^2.4.0",
-    "tailwindcss": "^4.0.0-alpha.30"
-  },
-  "devDependencies": {
-    "@gradio/preview": "0.12.0"
-  },
-  "main": "./Index.svelte",
-  "main_changeset": true,
-  "exports": {
-    ".": {
-      "gradio": "./Index.svelte"
-    },
-    "./example": {
-      "gradio": "./Example.svelte"
-    },
-    "./package.json": "./package.json"
-  }
-}

gradio_molecule3d/frontend/shared/style.css

@@ -1 +0,0 @@
-@import "tailwindcss";