# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 11:55:59 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9R3  9R3  '2-[(9-anti)-9-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid'  ligand  66  39  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9R3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 9R3  O4   O   OH1   0  -0.599  24.1129   -7.7435  -46.2363
 9R3  C29  C   C     0   0.532  24.2057   -8.9394  -46.8074
 9R3  O3   O   O     0  -0.448  24.6778   -9.1034  -47.9091
 9R3  C27  C   CR6   0  -0.117  23.6789  -10.0294  -45.9626
 9R3  C26  C   CR16  0  -0.254  23.7334  -11.3399  -46.4556
 9R3  C25  C   CR16  0  -0.319  23.2603  -12.4074  -45.7206
 9R3  C23  C   CR56  0   0.387  22.7143  -12.1799  -44.4553
 9R3  N3   N   N     0  -0.495  22.2124  -13.1338  -43.6244
 9R3  C28  C   CR16  0  -0.292  23.1357   -9.7842  -44.6998
 9R3  C24  C   CR56  0  -0.227  22.6666  -10.8577  -43.9734
 9R3  S1   S   S2    0   0.169  21.9490  -10.8546  -42.3884
 9R3  C21  C   CR5   0   0.352  21.7723  -12.6119  -42.5145
 9R3  N2   N   NT    0  -0.468  21.2245  -13.3062  -41.5175
 9R3  C16  C   CH2   0  -0.332  21.0557  -14.7493  -41.5998
 9R3  C18  C   CH2   0  -0.353  20.7416  -12.7217  -40.2815
 9R3  C17  C   CH1   0  -0.262  19.2710  -13.0739  -40.0629
 9R3  C20  C   CH2   0  -0.424  18.3647  -12.4528  -41.1520
 9R3  C22  C   CH2   0  -0.447  17.7396  -13.4693  -42.1092
 9R3  C19  C   CH2   0  -0.429  18.7117  -14.5614  -42.5519
 9R3  C14  C   CH1   0  -0.305  19.5841  -15.1220  -41.4085
 9R3  C15  C   CH1   0   0.082  19.1658  -14.5936  -40.0320
 9R3  O2   O   O2    0  -0.479  17.8636  -14.9270  -39.6182
 9R3  C6   C   CH2   0  -0.252  17.5743  -16.3025  -39.5794
 9R3  C2   C   CR5   0  -0.182  16.3505  -16.4829  -38.7565
 9R3  C1   C   CR5   0   0.491  16.1594  -17.2083  -37.6230
 9R3  C4   C   CH1   0  -0.428  17.0500  -18.0537  -36.8329
 9R3  C8   C   CH2   0  -0.467  16.5541  -19.3363  -36.2123
 9R3  C7   C   CH2   0  -0.468  16.8789  -18.1750  -35.3402
 9R3  O1   O   O     0  -0.355  14.8928  -17.0655  -37.2208
 9R3  C3   C   CR5   0   0.222  15.0808  -15.8894  -38.9762
 9R3  N1   N   N     0  -0.148  14.2205  -16.2356  -38.0664
 9R3  C5   C   CR6   0   0.203  14.6906  -14.9811  -40.0667
 9R3  C13  C   CR6   0  -0.104  14.3027  -15.4791  -41.3072
 9R3  CL1  CL  CL    0  -0.105  14.2976  -17.1899  -41.5565
 9R3  C12  C   CR16  0  -0.197  13.9214  -14.6460  -42.3457
 9R3  C11  C   CR16  0  -0.267  13.9312  -13.2755  -42.1428
 9R3  C10  C   CR16  0  -0.197  14.3265  -12.7422  -40.9264
 9R3  C9   C   CR6   0  -0.089  14.7091  -13.5979  -39.9070
 9R3  CL2  CL  CL    0  -0.104  15.2442  -12.9267  -38.4107
 9R3  H1   H   HOH1  0   0.486  24.4671   -7.0678  -46.8328
 9R3  H2   H   HCR6  0   0.264  24.1561  -11.5230  -47.4341
 9R3  H3   H   HCR6  0   0.263  23.3106  -13.4145  -46.1127
 9R3  H4   H   HCR6  0   0.279  23.0781   -8.7830  -44.2957
 9R3  H5   H   HCH2  0   0.285  21.4205  -15.0983  -42.5620
 9R3  H6   H   HCH2  0   0.259  21.6722  -15.2147  -40.8225
 9R3  H7   H   HCH2  0   0.268  21.3483  -13.1036  -39.4532
 9R3  H8   H   HCH2  0   0.280  20.8656  -11.6391  -40.2884
 9R3  H9   H   HCH1  0   0.261  18.9964  -12.6826  -39.0800
 9R3  H10  H   HCH2  0   0.216  18.9407  -11.7232  -41.7299
 9R3  H11  H   HCH2  0   0.235  17.5660  -11.8843  -40.6722
 9R3  H12  H   HCH2  0   0.222  17.3612  -12.9465  -42.9903
 9R3  H13  H   HCH2  0   0.245  16.8718  -13.9245  -41.6373
 9R3  H14  H   HCH2  0   0.235  18.1465  -15.3735  -43.0129
 9R3  H15  H   HCH2  0   0.228  19.3579  -14.1664  -43.3410
 9R3  H16  H   HCH1  0   0.268  19.5483  -16.2151  -41.4113
 9R3  H17  H   HCH1  0   0.217  19.8813  -14.9892  -39.2908
 9R3  H18  H   HCH2  0   0.221  17.4081  -16.6998  -40.5895
 9R3  H19  H   HCH2  0   0.227  18.4043  -16.8787  -39.1488
 9R3  H20  H   HCH1  0   0.286  18.0676  -18.0639  -37.2034
 9R3  H21  H   HCH2  0   0.264  15.5134  -19.5980  -36.3531
 9R3  H22  H   HCH2  0   0.269  17.2352  -20.1764  -36.2316
 9R3  H23  H   HCH2  0   0.270  17.7844  -18.2066  -34.7495
 9R3  H24  H   HCH2  0   0.264  16.0617  -17.6364  -34.8785
 9R3  H25  H   HCR6  0   0.290  13.6196  -15.0607  -43.2971
 9R3  H26  H   HCR6  0   0.282  13.6328  -12.6148  -42.9452
 9R3  H27  H   HCR6  0   0.289  14.3450  -11.6721  -40.7748

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 9R3  O3   C29  double    1.210  0.020  1.210
 9R3  C26  C25  aromatic  1.380  0.020  1.380
 9R3  C26  C27  aromatic  1.401  0.020  1.401
 9R3  C29  O4   single    1.329  0.020  1.329
 9R3  C29  C27  single    1.476  0.020  1.476
 9R3  C25  C23  aromatic  1.397  0.020  1.397
 9R3  C27  C28  aromatic  1.396  0.020  1.396
 9R3  C23  N3   aromatic  1.361  0.020  1.361
 9R3  C23  C24  aromatic  1.408  0.020  1.408
 9R3  C28  C24  aromatic  1.378  0.020  1.378
 9R3  N3   C21  aromatic  1.303  0.020  1.303
 9R3  C24  S1   aromatic  1.740  0.020  1.740
 9R3  C21  S1   aromatic  1.771  0.020  1.771
 9R3  C21  N2   single    1.333  0.020  1.333
 9R3  C19  C22  single    1.528  0.020  1.528
 9R3  C19  C14  single    1.544  0.020  1.544
 9R3  C16  N2   single    1.455  0.020  1.455
 9R3  C16  C14  single    1.530  0.020  1.530
 9R3  N2   C18  single    1.450  0.020  1.450
 9R3  C22  C20  single    1.530  0.020  1.530
 9R3  C12  C11  aromatic  1.385  0.020  1.385
 9R3  C12  C13  aromatic  1.385  0.020  1.385
 9R3  C14  C15  single    1.533  0.020  1.533
 9R3  C11  C10  aromatic  1.386  0.020  1.386
 9R3  C20  C17  single    1.547  0.020  1.547
 9R3  CL1  C13  single    1.729  0.020  1.729
 9R3  C18  C17  single    1.528  0.020  1.528
 9R3  C13  C5   aromatic  1.392  0.020  1.392
 9R3  C10  C9   aromatic  1.385  0.020  1.385
 9R3  C17  C15  single    1.524  0.020  1.524
 9R3  C15  O2   single    1.406  0.020  1.406
 9R3  C5   C9   aromatic  1.392  0.020  1.392
 9R3  C5   C3   single    1.472  0.020  1.472
 9R3  O2   C6   single    1.406  0.020  1.406
 9R3  C9   CL2  single    1.725  0.020  1.725
 9R3  C6   C2   single    1.486  0.020  1.486
 9R3  C3   C2   aromatic  1.419  0.020  1.419
 9R3  C3   N1   aromatic  1.299  0.020  1.299
 9R3  C2   C1   aromatic  1.359  0.020  1.359
 9R3  N1   O1   aromatic  1.362  0.020  1.362
 9R3  C1   O1   aromatic  1.337  0.020  1.337
 9R3  C1   C4   single    1.460  0.020  1.460
 9R3  C4   C8   single    1.509  0.020  1.509
 9R3  C4   C7   single    1.507  0.020  1.507
 9R3  C8   C7   single    1.488  0.020  1.488
 9R3  O4   H1   single    0.850  0.020  0.980
 9R3  C26  H2   single    0.930  0.020  1.080
 9R3  C25  H3   single    0.930  0.020  1.080
 9R3  C28  H4   single    0.930  0.020  1.080
 9R3  C16  H5   single    0.970  0.020  1.090
 9R3  C16  H6   single    0.970  0.020  1.090
 9R3  C18  H7   single    0.970  0.020  1.090
 9R3  C18  H8   single    0.970  0.020  1.090
 9R3  C17  H9   single    0.970  0.020  1.090
 9R3  C20  H10  single    0.970  0.020  1.090
 9R3  C20  H11  single    0.970  0.020  1.090
 9R3  C22  H12  single    0.970  0.020  1.090
 9R3  C22  H13  single    0.970  0.020  1.090
 9R3  C19  H14  single    0.970  0.020  1.090
 9R3  C19  H15  single    0.970  0.020  1.090
 9R3  C14  H16  single    0.970  0.020  1.090
 9R3  C15  H17  single    0.970  0.020  1.090
 9R3  C6   H18  single    0.970  0.020  1.090
 9R3  C6   H19  single    0.970  0.020  1.090
 9R3  C4   H20  single    0.970  0.020  1.090
 9R3  C8   H21  single    0.970  0.020  1.090
 9R3  C8   H22  single    0.970  0.020  1.090
 9R3  C7   H23  single    0.970  0.020  1.090
 9R3  C7   H24  single    0.970  0.020  1.090
 9R3  C12  H25  single    0.930  0.020  1.080
 9R3  C11  H26  single    0.930  0.020  1.080
 9R3  C10  H27  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 9R3  H1   O4   C29  109.74  3.000
 9R3  C27  C29  O3   124.07  3.000
 9R3  C27  C29  O4   113.19  3.000
 9R3  O3   C29  O4   122.74  3.000
 9R3  C28  C27  C26  119.83  3.000
 9R3  C28  C27  C29  121.78  3.000
 9R3  C26  C27  C29  118.38  3.000
 9R3  H2   C26  C25  119.01  3.000
 9R3  H2   C26  C27  119.46  3.000
 9R3  C25  C26  C27  121.53  3.000
 9R3  H3   C25  C23  119.88  3.000
 9R3  H3   C25  C26  120.74  3.000
 9R3  C23  C25  C26  119.38  3.000
 9R3  C24  C23  N3   115.89  3.000
 9R3  C24  C23  C25  118.44  3.000
 9R3  N3   C23  C25  125.67  3.000
 9R3  C21  N3   C23  111.34  3.000
 9R3  H4   C28  C24  120.40  3.000
 9R3  H4   C28  C27  121.42  3.000
 9R3  C24  C28  C27  118.18  3.000
 9R3  S1   C24  C28  128.25  3.000
 9R3  S1   C24  C23  109.11  3.000
 9R3  C28  C24  C23  122.64  3.000
 9R3  C21  S1   C24   88.54  3.000
 9R3  N2   C21  S1   120.32  3.000
 9R3  N2   C21  N3   124.57  3.000
 9R3  S1   C21  N3   115.11  3.000
 9R3  C18  N2   C16  114.16  3.000
 9R3  C18  N2   C21  124.38  3.000
 9R3  C16  N2   C21  121.46  3.000
 9R3  H6   C16  H5   107.64  3.000
 9R3  H6   C16  C14  110.42  3.000
 9R3  H5   C16  C14  110.82  3.000
 9R3  H6   C16  N2   108.41  3.000
 9R3  H5   C16  N2   109.25  3.000
 9R3  C14  C16  N2   110.24  3.000
 9R3  H8   C18  H7   106.74  3.000
 9R3  H8   C18  C17  109.84  3.000
 9R3  H7   C18  C17  110.16  3.000
 9R3  H8   C18  N2   110.92  3.000
 9R3  H7   C18  N2   108.64  3.000
 9R3  C17  C18  N2   110.46  3.000
 9R3  H9   C17  C15  108.75  3.000
 9R3  H9   C17  C20  110.01  3.000
 9R3  C15  C17  C20  111.98  3.000
 9R3  H9   C17  C18  106.73  3.000
 9R3  C15  C17  C18  107.41  3.000
 9R3  C20  C17  C18  111.75  3.000
 9R3  H11  C20  H10  105.66  3.000
 9R3  H11  C20  C22  108.79  3.000
 9R3  H10  C20  C22  109.12  3.000
 9R3  H11  C20  C17  109.17  3.000
 9R3  H10  C20  C17  109.33  3.000
 9R3  C22  C20  C17  114.40  3.000
 9R3  H13  C22  H12  105.89  3.000
 9R3  H13  C22  C19  109.53  3.000
 9R3  H12  C22  C19  109.20  3.000
 9R3  H13  C22  C20  109.42  3.000
 9R3  H12  C22  C20  109.17  3.000
 9R3  C19  C22  C20  113.35  3.000
 9R3  H15  C19  H14  105.66  3.000
 9R3  H15  C19  C14  109.37  3.000
 9R3  H14  C19  C14  109.59  3.000
 9R3  H15  C19  C22  109.08  3.000
 9R3  H14  C19  C22  108.95  3.000
 9R3  C14  C19  C22  113.87  3.000
 9R3  H16  C14  C15  109.75  3.000
 9R3  H16  C14  C19  110.04  3.000
 9R3  C15  C14  C19  112.69  3.000
 9R3  H16  C14  C16  105.94  3.000
 9R3  C15  C14  C16  106.91  3.000
 9R3  C19  C14  C16  111.25  3.000
 9R3  H17  C15  O2   108.52  3.000
 9R3  H17  C15  C14  107.62  3.000
 9R3  O2   C15  C14  115.80  3.000
 9R3  H17  C15  C17  109.05  3.000
 9R3  O2   C15  C17  107.84  3.000
 9R3  C14  C15  C17  107.87  3.000
 9R3  C6   O2   C15  115.50  3.000
 9R3  H19  C6   H18  106.57  3.000
 9R3  H19  C6   C2   109.98  3.000
 9R3  H18  C6   C2   109.93  3.000
 9R3  H19  C6   O2   111.62  3.000
 9R3  H18  C6   O2   111.08  3.000
 9R3  C2   C6   O2   107.67  3.000
 9R3  C3   C2   C1   103.10  3.000
 9R3  C1   C2   C6   129.98  3.000
 9R3  C3   C2   C6   126.91  3.000
 9R3  O1   C1   C4   118.49  3.000
 9R3  C4   C1   C2   132.41  3.000
 9R3  O1   C1   C2   109.09  3.000
 9R3  H20  C4   C7   116.41  3.000
 9R3  H20  C4   C8   116.20  3.000
 9R3  C7   C4   C8    59.13  3.000
 9R3  H20  C4   C1   113.17  3.000
 9R3  C7   C4   C1   120.88  3.000
 9R3  C8   C4   C1   120.95  3.000
 9R3  H22  C8   H21  114.54  3.000
 9R3  H22  C8   C7   118.63  3.000
 9R3  H21  C8   C7   118.35  3.000
 9R3  H22  C8   C4   116.49  3.000
 9R3  H21  C8   C4   117.92  3.000
 9R3  C7   C8   C4    60.39  3.000
 9R3  H24  C7   H23  114.44  3.000
 9R3  H24  C7   C8   118.28  3.000
 9R3  H23  C7   C8   118.68  3.000
 9R3  H24  C7   C4   117.92  3.000
 9R3  H23  C7   C4   116.62  3.000
 9R3  C8   C7   C4    60.48  3.000
 9R3  N1   O1   C1   110.24  3.000
 9R3  C5   C3   N1   120.51  3.000
 9R3  N1   C3   C2   111.89  3.000
 9R3  C5   C3   C2   127.60  3.000
 9R3  C3   N1   O1   105.68  3.000
 9R3  C9   C5   C13  117.47  3.000
 9R3  C9   C5   C3   121.64  3.000
 9R3  C13  C5   C3   120.89  3.000
 9R3  C12  C13  CL1  119.10  3.000
 9R3  CL1  C13  C5   118.91  3.000
 9R3  C12  C13  C5   122.00  3.000
 9R3  H25  C12  C11  120.69  3.000
 9R3  H25  C12  C13  120.41  3.000
 9R3  C11  C12  C13  118.90  3.000
 9R3  H26  C11  C10  119.66  3.000
 9R3  H26  C11  C12  119.59  3.000
 9R3  C10  C11  C12  120.75  3.000
 9R3  H27  C10  C9   120.25  3.000
 9R3  H27  C10  C11  120.60  3.000
 9R3  C9   C10  C11  119.15  3.000
 9R3  CL2  C9   C10  118.93  3.000
 9R3  CL2  C9   C5   119.35  3.000
 9R3  C10  C9   C5   121.72  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 9R3  CONST_01  C23  C25  C26  C27     0.00   0.0  0
 9R3  CONST_02  C23  C24  C28  C27     0.00   0.0  0
 9R3  CONST_03  S1   C24  C28  C27   180.00   0.0  0
 9R3  CONST_04  N3   C23  C25  C26   180.00   0.0  0
 9R3  CONST_05  C24  C23  C25  C26     0.00   0.0  0
 9R3  CONST_06  C24  C28  C27  C26     0.00   0.0  0
 9R3  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 9R3  CONST_08  C21  N3   C23  C25   180.00   0.0  0
 9R3  CONST_09  C28  C24  C23  C25     0.00   0.0  0
 9R3  CONST_10  S1   C24  C23  C25   180.00   0.0  0
 9R3  CONST_11  S1   C21  N3   C23     0.00   0.0  0
 9R3  CONST_12  C21  S1   C24  C23     0.00   0.0  0
 9R3  CONST_13  C28  C24  C23  N3    180.00   0.0  0
 9R3  CONST_14  S1   C24  C23  N3      0.00   0.0  0
 9R3  CONST_15  C24  S1   C21  N3      0.00   0.0  0
 9R3  CONST_16  C21  S1   C24  C28   180.00   0.0  0
 9R3  CONST_17  C21  N3   C23  C24     0.00   0.0  0
 9R3  CONST_20  O1   N1   C3   C2      0.00   0.0  0
 9R3  CONST_21  N1   O1   C1   C2      0.00   0.0  0
 9R3  CONST_22  C5   C3   C2   C1    180.00   0.0  0
 9R3  CONST_23  N1   C3   C2   C1      0.00   0.0  0
 9R3  CONST_24  C3   N1   O1   C1      0.00   0.0  0
 9R3  CONST_25  C5   C3   N1   O1    180.00   0.0  0
 9R3  CONST_26  C3   C2   C1   O1      0.00   0.0  0
 9R3  CONST_27  C12  C13  C5   C3    180.00   0.0  0
 9R3  CONST_28  C10  C9   C5   C3    180.00   0.0  0
 9R3  CONST_31  C11  C12  C13  C5      0.00   0.0  0
 9R3  CONST_32  C11  C10  C9   C5      0.00   0.0  0
 9R3  CONST_33  C10  C11  C12  C13     0.00   0.0  0
 9R3  CONST_34  C10  C9   C5   C13     0.00   0.0  0
 9R3  CONST_35  C9   C10  C11  C12     0.00   0.0  0
 9R3  CONST_36  C9   C5   C13  C12     0.00   0.0  0
 9R3  CONST_37  N2   C21  N3   C23   180.00   0.0  0
 9R3  CONST_38  N2   C21  S1   C24   180.00   0.0  0
 9R3  CONST_39  C3   C2   C1   C4    180.00   0.0  0
 9R3  CONST_40  N1   O1   C1   C4    180.00   0.0  0
 9R3  CONST_41  C25  C26  C27  C29   180.00   0.0  0
 9R3  CONST_42  C24  C28  C27  C29   180.00   0.0  0
 9R3  CONST_43  C5   C3   C2   C6      0.00   0.0  0
 9R3  CONST_44  N1   C3   C2   C6    180.00   0.0  0
 9R3  CONST_45  O1   C1   C2   C6    180.00   0.0  0
 9R3  CONST_46  C4   C1   C2   C6      0.00   0.0  0
 9R3  CONST_47  CL1  C13  C5   C3      0.00   0.0  0
 9R3  CONST_48  CL2  C9   C5   C3      0.00   0.0  0
 9R3  CONST_49  CL2  C9   C5   C13   180.00   0.0  0
 9R3  CONST_50  C11  C12  C13  CL1   180.00   0.0  0
 9R3  CONST_51  C9   C5   C13  CL1   180.00   0.0  0
 9R3  CONST_52  CL2  C9   C10  C11   180.00   0.0  0
 9R3  CONST_53  H3   C25  C26  C27   180.00   0.0  0
 9R3  CONST_54  H4   C28  C27  C26   180.00   0.0  0
 9R3  CONST_55  H2   C26  C25  C23   180.00   0.0  0
 9R3  CONST_56  H25  C12  C13  C5    180.00   0.0  0
 9R3  CONST_57  H27  C10  C9   C5    180.00   0.0  0
 9R3  CONST_58  H26  C11  C12  C13   180.00   0.0  0
 9R3  CONST_59  H1   O4   C29  C27   180.00   0.0  0
 9R3  Var_01    C16  N2   C21  N3     -0.71  30.0  2
 9R3  Var_02    C14  C16  N2   C21  -122.95  30.0  1
 9R3  Var_03    C17  C18  N2   C21   123.37  30.0  1
 9R3  Var_04    C19  C22  C20  C17   -42.18  30.0  3
 9R3  Var_05    C14  C19  C22  C20    43.06  30.0  3
 9R3  Var_06    C8   C4   C1   C2   -141.58  30.0  2
 9R3  Var_07    C7   C8   C4   C1   -109.80  30.0  1
 9R3  Var_08    C26  C27  C29  O4   -179.48  30.0  2
 9R3  Var_09    C2   C6   O2   C15   163.30  30.0  3
 9R3  Var_10    C3   C2   C6   O2     57.29  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9R3  chir_01  C17  C20  C18  C15  positiv
 9R3  chir_02  C14  C15  C16  C19  positiv
 9R3  chir_03  C15  O2   C17  C14  positiv
 9R3  chir_04  C4   C1   C8   C7   both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 9R3  plan-1  C6   0.020
 9R3  plan-1  C2   0.020
 9R3  plan-1  C1   0.020
 9R3  plan-1  C4   0.020
 9R3  plan-1  O1   0.020
 9R3  plan-1  C3   0.020
 9R3  plan-1  N1   0.020
 9R3  plan-1  C5   0.020
 9R3  plan-2  C3   0.020
 9R3  plan-2  C5   0.020
 9R3  plan-2  C13  0.020
 9R3  plan-2  CL1  0.020
 9R3  plan-2  C12  0.020
 9R3  plan-2  C11  0.020
 9R3  plan-2  C10  0.020
 9R3  plan-2  C9   0.020
 9R3  plan-2  CL2  0.020
 9R3  plan-2  H25  0.020
 9R3  plan-2  H26  0.020
 9R3  plan-2  H27  0.020
 9R3  plan-3  C29  0.020
 9R3  plan-3  C27  0.020
 9R3  plan-3  C26  0.020
 9R3  plan-3  C25  0.020
 9R3  plan-3  C23  0.020
 9R3  plan-3  N3   0.020
 9R3  plan-3  C28  0.020
 9R3  plan-3  C24  0.020
 9R3  plan-3  S1   0.020
 9R3  plan-3  C21  0.020
 9R3  plan-3  N2   0.020
 9R3  plan-3  H2   0.020
 9R3  plan-3  H3   0.020
 9R3  plan-3  H4   0.020
 9R3  plan-4  O4   0.020
 9R3  plan-4  C29  0.020
 9R3  plan-4  O3   0.020
 9R3  plan-4  C27  0.020
 9R3  plan-4  H1   0.020

