# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 08:49:14 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: "(4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 8V9  8V9  "(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
  ligand  94  50  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8V9
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
 8V9  C34  C  CR16  0  -0.310  -6.4479   2.5275  -1.6857
 8V9  C35  C  CR16  0  -0.372  -8.6922   2.3943  -0.0805
 8V9  C36  C  CR16  0  -0.326  -7.2630   3.6427  -1.5557
 8V9  C37  C  CR6   0   0.340  -8.3925   3.5819  -0.7456
 8V9  C32  C  CR6   0   0.140  -6.7282   1.3369  -1.0243
 8V9  C27  C  CR16  0  -0.241  -1.0301   1.8191  -2.5240
 8V9  C28  C  CR16  0  -0.278  -2.2969   2.2917  -2.2014
 8V9  C30  C  CH2   0  -0.698  -5.8428   0.1375  -1.1661
 8V9  C29  C  C     0   0.583  -5.0815  -0.2035   0.1053
 8V9  C10  C  CH2   0  -0.538   8.1852   1.8721  -0.1040
 8V9  S01  S  S2    0   0.056   3.3935  -4.1316  -1.0921
 8V9  S02  S  S2    0  -0.027  -5.6072  -3.4553   2.0504
 8V9  O01  O  OH1   0  -0.657   7.7756   0.4972  -2.1396
 8V9  O02  O  O     0  -0.474   3.3457   0.4345  -1.0113
 8V9  O04  O  O     0  -0.476   3.2410  -0.6129   1.9620
 8V9  O05  O  O     0  -0.479  -1.8620  -2.3369  -0.5329
 8V9  O06  O  O     0  -0.475  -5.0105   0.5492   1.0601
 8V9  O07  O  OH1   0  -0.634  -9.1594   4.6869  -0.6407
 8V9  N01  N  NR5   0  -0.469   2.8328  -1.9929   0.2366
 8V9  N02  N  NH1   0  -0.613   5.5587   0.1891  -0.6267
 8V9  N03  N  NH1   0  -0.632  -1.2896  -1.1558   1.3135
 8V9  N04  N  NH1   0  -0.626  -4.4902  -1.4161   0.0668
 8V9  C01  C  CR15  0  -0.102   4.1489  -1.7285  -0.3134
 8V9  C02  C  CR5   0  -0.282   4.3402  -2.6310  -1.5595
 8V9  C03  C  CR15  0  -0.231   5.9277   1.5449  -0.9782
 8V9  C04  C  CH2   0  -0.430   2.1055  -3.0827  -0.3872
 8V9  C05  C  C     0   0.590   4.2941  -0.2486  -0.6664
 8V9  C06  C  CR15  0   0.046   7.4047   1.6316  -1.4090
 8V9  C07  C  CH3   0  -0.646   5.8020  -3.0029  -1.7608
 8V9  C08  C  CH3   0  -0.631   3.7669  -2.0393  -2.8443
 8V9  C09  C  CR56  0   0.140   5.9037   2.4546   0.2243
 8V9  C11  C  CR56  0   0.081   7.1901   2.6309   0.7257
 8V9  C13  C  CH1   0  -0.068   1.0532  -1.5421   1.8876
 8V9  C14  C  CH1   0  -0.105   0.0669  -0.8510   0.9264
 8V9  C15  C  CR16  0  -0.302   4.8089   3.0380   0.8411
 8V9  C16  C  CR16  0  -0.323   7.3993   3.4127   1.8518
 8V9  C17  C  CH2   0  -0.557   0.2641   0.6693   0.8493
 8V9  C18  C  CR16  0  -0.262   5.0185   3.8204   1.9710
 8V9  C19  C  CR16  0  -0.254   6.3043   4.0059   2.4712
 8V9  C20  C  CR6   0   0.142  -0.6243   1.2687  -0.2039
 8V9  C22  C  CH1   0  -0.237  -3.5830  -1.9036   1.0746
 8V9  C23  C  CR16  0  -0.300  -1.8954   1.7422   0.1067
 8V9  C24  C  CR16  0  -0.310  -0.2034   1.3109  -1.5321
 8V9  C25  C  CH2   0  -0.541  -3.8980  -3.3456   1.4524
 8V9  C26  C  CR16  0  -0.241  -2.7268   2.2507  -0.8825
 8V9  C31  C  CH3   0  -0.764  -5.5785  -5.1425   2.6949
 8V9  C33  C  CR16  0  -0.275  -7.8655   1.2919  -0.2236
 8V9  C21  C  C     0   0.588  -2.1537  -1.8201   0.5331
 8V9  H1   H  HCR6  0   0.252  -5.5761   2.5907  -2.3270
 8V9  H2   H  HCR6  0   0.269  -9.5714   2.3300   0.5511
 8V9  H3   H  HCR6  0   0.261  -7.0255   4.5582  -2.0834
 8V9  H4   H  HCR6  0   0.251  -0.6855   1.8483  -3.5500
 8V9  H5   H  HCR6  0   0.249  -2.9405   2.6923  -2.9749
 8V9  H6   H  HCH2  0   0.288  -6.4187  -0.7370  -1.4834
 8V9  H7   H  HCH2  0   0.295  -5.1022   0.3027  -1.9547
 8V9  H9   H  HCH2  0   0.262   9.1183   2.4133  -0.2701
 8V9  H10  H  HOH1  0   0.458   8.6811   0.6148  -2.4433
 8V9  H12  H  HOH1  0   0.473  -9.9101   4.5188  -0.0605
 8V9  H13  H  HNH1  0   0.402   6.2669  -0.4116  -0.2343
 8V9  H14  H  HNH1  0   0.404  -1.6290  -0.7430   2.1688
 8V9  H15  H  HNH1  0   0.404  -4.5609  -1.9568  -0.7820
 8V9  H16  H  HCR5  0   0.295   4.9087  -1.9994   0.4273
 8V9  H17  H  HCR5  0   0.277   5.2603   1.8788  -1.7734
 8V9  H18  H  HCH2  0   0.286   1.4276  -2.7302  -1.1661
 8V9  H19  H  HCH2  0   0.307   1.5336  -3.6616   0.3347
 8V9  H20  H  HCR5  0   0.241   7.4906   2.5430  -2.0157
 8V9  H21  H  HCH3  0   0.255   5.9061  -3.7244  -2.5713
 8V9  H22  H  HCH3  0   0.246   6.3810  -2.1191  -2.0366
 8V9  H23  H  HCH3  0   0.250   6.2387  -3.4337  -0.8597
 8V9  H24  H  HCH3  0   0.251   2.7281  -1.7265  -2.7455
 8V9  H25  H  HCH3  0   0.242   4.3462  -1.1705  -3.1620
 8V9  H26  H  HCH3  0   0.251   3.8236  -2.7800  -3.6407
 8V9  H27  H  HCH1  0   0.272   0.7923  -2.6062   1.9179
 8V9  H28  H  HCH1  0   0.282   0.2051  -1.2656  -0.0725
 8V9  H29  H  HCR6  0   0.249   3.8103   2.8873   0.4516
 8V9  H30  H  HCR6  0   0.249   8.3968   3.5609   2.2473
 8V9  H31  H  HCH2  0   0.259   0.0527   1.1161   1.8238
 8V9  H32  H  HCH2  0   0.284   1.3068   0.8832   0.6096
 8V9  H33  H  HCR6  0   0.254   4.1780   4.2909   2.4649
 8V9  H34  H  HCR6  0   0.255   6.4525   4.6197   3.3505
 8V9  H35  H  HCH1  0   0.285  -3.6980  -1.2715   1.9556
 8V9  H36  H  HCR6  0   0.240  -2.2449   1.7152   1.1314
 8V9  H37  H  HCR6  0   0.255   0.7848   0.9433  -1.7844
 8V9  H38  H  HCH2  0   0.284  -3.2188  -3.6685   2.2441
 8V9  H39  H  HCH2  0   0.274  -3.7602  -4.0100   0.5969
 8V9  H40  H  HCR6  0   0.251  -3.7107   2.6138  -0.6149
 8V9  H41  H  HCH3  0   0.263  -5.3612  -5.8611   1.9061
 8V9  H42  H  HCH3  0   0.263  -4.8481  -5.2509   3.4953
 8V9  H43  H  HCH3  0   0.275  -6.5683  -5.3550   3.0946
 8V9  H44  H  HCR6  0   0.250  -8.1217   0.3781   0.2999
 8V9  C12  C  C     0   0.527   2.4780  -1.3639   1.3709
 8V9  O03  O  OH1   0  -0.663   0.9515  -1.0367   3.1828
 8V9  H8   H  HCH2  0   0.255   8.4467   0.9216   0.3743
 8V9  H11  H  HOH1  0   0.450   1.6878  -0.4213   3.3108

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
 8V9  C31  S02  single    1.806  0.020  1.806
 8V9  O06  C29  double    1.218  0.020  1.218
 8V9  C27  C24  aromatic  1.388  0.020  1.388
 8V9  C27  C28  aromatic  1.390  0.020  1.390
 8V9  C33  C35  aromatic  1.385  0.020  1.385
 8V9  C33  C32  aromatic  1.392  0.020  1.392
 8V9  C30  C29  single    1.521  0.020  1.521
 8V9  C30  C32  single    1.498  0.020  1.498
 8V9  C29  N04  single    1.350  0.020  1.350
 8V9  C24  C20  aromatic  1.394  0.020  1.394
 8V9  C28  C26  aromatic  1.388  0.020  1.388
 8V9  C35  C37  aromatic  1.394  0.020  1.394
 8V9  C32  C34  aromatic  1.391  0.020  1.391
 8V9  S02  C25  single    1.814  0.020  1.814
 8V9  N04  C22  single    1.441  0.020  1.441
 8V9  C22  C25  single    1.524  0.020  1.524
 8V9  C22  C21  single    1.531  0.020  1.531
 8V9  C20  C17  single    1.503  0.020  1.503
 8V9  C20  C23  aromatic  1.392  0.020  1.392
 8V9  C37  O07  single    1.349  0.020  1.349
 8V9  C37  C36  aromatic  1.391  0.020  1.391
 8V9  C26  C23  aromatic  1.389  0.020  1.389
 8V9  N03  C21  single    1.341  0.020  1.341
 8V9  N03  C14  single    1.443  0.020  1.443
 8V9  C34  C36  aromatic  1.387  0.020  1.387
 8V9  C17  C14  single    1.535  0.020  1.535
 8V9  C21  O05  double    1.220  0.020  1.220
 8V9  C14  C13  single    1.541  0.020  1.541
 8V9  O03  C13  single    1.394  0.020  1.394
 8V9  C13  C12  single    1.526  0.020  1.526
 8V9  C12  O04  double    1.223  0.020  1.223
 8V9  C12  N01  single    1.345  0.020  1.345
 8V9  C18  C19  aromatic  1.392  0.020  1.392
 8V9  C18  C15  aromatic  1.390  0.020  1.390
 8V9  C19  C16  aromatic  1.391  0.020  1.391
 8V9  C15  C09  aromatic  1.385  0.020  1.385
 8V9  N01  C04  single    1.451  0.020  1.451
 8V9  N01  C01  single    1.451  0.020  1.451
 8V9  C04  S01  single    1.804  0.020  1.804
 8V9  C16  C11  aromatic  1.387  0.020  1.387
 8V9  C09  C11  aromatic  1.392  0.020  1.392
 8V9  C09  C03  single    1.508  0.020  1.508
 8V9  C01  C05  single    1.528  0.020  1.528
 8V9  C01  C02  single    1.550  0.020  1.550
 8V9  O02  C05  double    1.219  0.020  1.219
 8V9  C05  N02  single    1.339  0.020  1.339
 8V9  S01  C02  single    1.835  0.020  1.835
 8V9  C11  C10  single    1.501  0.020  1.501
 8V9  C07  C02  single    1.522  0.020  1.522
 8V9  N02  C03  single    1.448  0.020  1.448
 8V9  C02  C08  single    1.526  0.020  1.526
 8V9  C03  C06  single    1.541  0.020  1.541
 8V9  C10  C06  single    1.539  0.020  1.539
 8V9  O01  C06  single    1.399  0.020  1.399
 8V9  C34  H1   single    0.930  0.020  1.080
 8V9  C35  H2   single    0.930  0.020  1.080
 8V9  C36  H3   single    0.930  0.020  1.080
 8V9  C27  H4   single    0.930  0.020  1.080
 8V9  C28  H5   single    0.930  0.020  1.080
 8V9  C30  H6   single    0.970  0.020  1.090
 8V9  C30  H7   single    0.970  0.020  1.090
 8V9  C10  H8   single    0.970  0.020  1.090
 8V9  C10  H9   single    0.970  0.020  1.090
 8V9  O01  H10  single    0.850  0.020  0.980
 8V9  O03  H11  single    0.850  0.020  0.980
 8V9  O07  H12  single    0.850  0.020  0.980
 8V9  N02  H13  single    0.860  0.020  1.020
 8V9  N03  H14  single    0.860  0.020  1.020
 8V9  N04  H15  single    0.860  0.020  1.020
 8V9  C01  H16  single    0.970  0.020  1.090
 8V9  C03  H17  single    0.970  0.020  1.090
 8V9  C04  H18  single    0.970  0.020  1.090
 8V9  C04  H19  single    0.970  0.020  1.090
 8V9  C06  H20  single    0.970  0.020  1.090
 8V9  C07  H21  single    0.970  0.020  1.090
 8V9  C07  H22  single    0.970  0.020  1.090
 8V9  C07  H23  single    0.970  0.020  1.090
 8V9  C08  H24  single    0.970  0.020  1.090
 8V9  C08  H25  single    0.970  0.020  1.090
 8V9  C08  H26  single    0.970  0.020  1.090
 8V9  C13  H27  single    0.970  0.020  1.090
 8V9  C14  H28  single    0.970  0.020  1.090
 8V9  C15  H29  single    0.930  0.020  1.080
 8V9  C16  H30  single    0.930  0.020  1.080
 8V9  C17  H31  single    0.970  0.020  1.090
 8V9  C17  H32  single    0.970  0.020  1.090
 8V9  C18  H33  single    0.930  0.020  1.080
 8V9  C19  H34  single    0.930  0.020  1.080
 8V9  C22  H35  single    0.970  0.020  1.090
 8V9  C23  H36  single    0.930  0.020  1.080
 8V9  C24  H37  single    0.930  0.020  1.080
 8V9  C25  H38  single    0.970  0.020  1.090
 8V9  C25  H39  single    0.970  0.020  1.090
 8V9  C26  H40  single    0.930  0.020  1.080
 8V9  C31  H41  single    0.970  0.020  1.090
 8V9  C31  H42  single    0.970  0.020  1.090
 8V9  C31  H43  single    0.970  0.020  1.090
 8V9  C33  H44  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
 8V9  H1   C34  C32  119.56  3.000
 8V9  H1   C34  C36  118.76  3.000
 8V9  C32  C34  C36  121.68  3.000
 8V9  H2   C35  C33  119.78  3.000
 8V9  H2   C35  C37  120.19  3.000
 8V9  C33  C35  C37  120.03  3.000
 8V9  H3   C36  C37  119.91  3.000
 8V9  H3   C36  C34  120.33  3.000
 8V9  C37  C36  C34  119.76  3.000
 8V9  O07  C37  C36  118.10  3.000
 8V9  C36  C37  C35  119.32  3.000
 8V9  O07  C37  C35  122.58  3.000
 8V9  C33  C32  C30  120.78  3.000
 8V9  C30  C32  C34  121.44  3.000
 8V9  C33  C32  C34  117.78  3.000
 8V9  H4   C27  C24  119.84  3.000
 8V9  H4   C27  C28  120.05  3.000
 8V9  C24  C27  C28  120.11  3.000
 8V9  H5   C28  C26  120.37  3.000
 8V9  H5   C28  C27  120.11  3.000
 8V9  C26  C28  C27  119.53  3.000
 8V9  H7   C30  H6   105.54  3.000
 8V9  H7   C30  C29  107.31  3.000
 8V9  H6   C30  C29  109.07  3.000
 8V9  H7   C30  C32  110.33  3.000
 8V9  H6   C30  C32  110.88  3.000
 8V9  C29  C30  C32  113.36  3.000
 8V9  N04  C29  O06  123.51  3.000
 8V9  N04  C29  C30  113.39  3.000
 8V9  O06  C29  C30  123.10  3.000
 8V9  H9   C10  H8   107.01  3.000
 8V9  H9   C10  C11  113.59  3.000
 8V9  H8   C10  C11  110.81  3.000
 8V9  H9   C10  C06  112.45  3.000
 8V9  H8   C10  C06  110.82  3.000
 8V9  C11  C10  C06  102.20  3.000
 8V9  C04  S01  C02   89.56  3.000
 8V9  C31  S02  C25   99.16  3.000
 8V9  H10  O01  C06  108.37  3.000
 8V9  H12  O07  C37  110.29  3.000
 8V9  C12  N01  C04  125.57  3.000
 8V9  C04  N01  C01  115.38  3.000
 8V9  C12  N01  C01  118.29  3.000
 8V9  H13  N02  C05  118.70  3.000
 8V9  H13  N02  C03  118.24  3.000
 8V9  C05  N02  C03  122.65  3.000
 8V9  H14  N03  C21  118.66  3.000
 8V9  H14  N03  C14  117.22  3.000
 8V9  C21  N03  C14  123.67  3.000
 8V9  H15  N04  C22  116.82  3.000
 8V9  H15  N04  C29  118.35  3.000
 8V9  C22  N04  C29  124.05  3.000
 8V9  H16  C01  C05  109.26  3.000
 8V9  H16  C01  C02  108.30  3.000
 8V9  C05  C01  C02  111.49  3.000
 8V9  H16  C01  N01  109.14  3.000
 8V9  C02  C01  N01  108.09  3.000
 8V9  C05  C01  N01  110.50  3.000
 8V9  C08  C02  C07  110.13  3.000
 8V9  C08  C02  C01  113.86  3.000
 8V9  C07  C02  C01  111.54  3.000
 8V9  C08  C02  S01  109.73  3.000
 8V9  C07  C02  S01  109.24  3.000
 8V9  C01  C02  S01  101.99  3.000
 8V9  H17  C03  C09  112.76  3.000
 8V9  H17  C03  C06  111.44  3.000
 8V9  C09  C03  C06  101.78  3.000
 8V9  H17  C03  N02  107.92  3.000
 8V9  C06  C03  N02  111.39  3.000
 8V9  C09  C03  N02  111.54  3.000
 8V9  H19  C04  H18  108.60  3.000
 8V9  H19  C04  N01  112.20  3.000
 8V9  H18  C04  N01  112.07  3.000
 8V9  H19  C04  S01  108.97  3.000
 8V9  H18  C04  S01  110.64  3.000
 8V9  N01  C04  S01  104.28  3.000
 8V9  C01  C05  N02  113.55  3.000
 8V9  N02  C05  O02  124.07  3.000
 8V9  C01  C05  O02  122.30  3.000
 8V9  H20  C06  C03  106.03  3.000
 8V9  H20  C06  O01  111.32  3.000
 8V9  C03  C06  O01  110.75  3.000
 8V9  H20  C06  C10  107.40  3.000
 8V9  O01  C06  C10  115.78  3.000
 8V9  C03  C06  C10  104.94  3.000
 8V9  H23  C07  H22  108.43  3.000
 8V9  H23  C07  H21  108.34  3.000
 8V9  H22  C07  H21  107.29  3.000
 8V9  H23  C07  C02  111.85  3.000
 8V9  H22  C07  C02  110.19  3.000
 8V9  H21  C07  C02  110.60  3.000
 8V9  H26  C08  H25  107.51  3.000
 8V9  H26  C08  H24  108.14  3.000
 8V9  H25  C08  H24  107.69  3.000
 8V9  H26  C08  C02  109.41  3.000
 8V9  H25  C08  C02  110.75  3.000
 8V9  H24  C08  C02  113.15  3.000
 8V9  C15  C09  C11  121.11  3.000
 8V9  C11  C09  C03  110.42  3.000
 8V9  C15  C09  C03  128.44  3.000
 8V9  C16  C11  C09  120.22  3.000
 8V9  C09  C11  C10  110.46  3.000
 8V9  C16  C11  C10  129.32  3.000
 8V9  H27  C13  C14  107.48  3.000
 8V9  H27  C13  C12  110.18  3.000
 8V9  C14  C13  C12  109.51  3.000
 8V9  H27  C13  O03  108.00  3.000
 8V9  C12  C13  O03  109.90  3.000
 8V9  C14  C13  O03  111.73  3.000
 8V9  H28  C14  C17  108.32  3.000
 8V9  H28  C14  C13  108.65  3.000
 8V9  C17  C14  C13  113.16  3.000
 8V9  H28  C14  N03  106.54  3.000
 8V9  C13  C14  N03  109.85  3.000
 8V9  C17  C14  N03  110.09  3.000
 8V9  H29  C15  C18  120.66  3.000
 8V9  H29  C15  C09  120.67  3.000
 8V9  C18  C15  C09  118.67  3.000
 8V9  H30  C16  C19  120.27  3.000
 8V9  H30  C16  C11  120.83  3.000
 8V9  C19  C16  C11  118.90  3.000
 8V9  H32  C17  H31  107.49  3.000
 8V9  H32  C17  C20  109.44  3.000
 8V9  H31  C17  C20  110.34  3.000
 8V9  H32  C17  C14  109.15  3.000
 8V9  H31  C17  C14  109.59  3.000
 8V9  C20  C17  C14  110.75  3.000
 8V9  H33  C18  C19  119.69  3.000
 8V9  H33  C18  C15  119.89  3.000
 8V9  C19  C18  C15  120.42  3.000
 8V9  H34  C19  C18  119.60  3.000
 8V9  H34  C19  C16  119.72  3.000
 8V9  C18  C19  C16  120.69  3.000
 8V9  C24  C20  C23  118.57  3.000
 8V9  C23  C20  C17  121.29  3.000
 8V9  C24  C20  C17  120.09  3.000
 8V9  H35  C22  C21  110.65  3.000
 8V9  H35  C22  C25  109.05  3.000
 8V9  C21  C22  C25  109.42  3.000
 8V9  H35  C22  N04  107.61  3.000
 8V9  C21  C22  N04  108.79  3.000
 8V9  C25  C22  N04  111.31  3.000
 8V9  H36  C23  C26  119.34  3.000
 8V9  H36  C23  C20  119.83  3.000
 8V9  C26  C23  C20  120.83  3.000
 8V9  H37  C24  C20  119.13  3.000
 8V9  H37  C24  C27  120.06  3.000
 8V9  C20  C24  C27  120.81  3.000
 8V9  H39  C25  H38  108.03  3.000
 8V9  H39  C25  C22  110.82  3.000
 8V9  H38  C25  C22  109.34  3.000
 8V9  H39  C25  S02  109.90  3.000
 8V9  H38  C25  S02  109.22  3.000
 8V9  C22  C25  S02  109.50  3.000
 8V9  H40  C26  C23  119.40  3.000
 8V9  H40  C26  C28  120.44  3.000
 8V9  C23  C26  C28  120.15  3.000
 8V9  H43  C31  H42  108.70  3.000
 8V9  H43  C31  H41  108.58  3.000
 8V9  H42  C31  H41  109.44  3.000
 8V9  H43  C31  S02  107.39  3.000
 8V9  H42  C31  S02  111.47  3.000
 8V9  H41  C31  S02  111.17  3.000
 8V9  H44  C33  C32  119.89  3.000
 8V9  H44  C33  C35  118.69  3.000
 8V9  C32  C33  C35  121.43  3.000
 8V9  C22  C21  N03  115.02  3.000
 8V9  N03  C21  O05  124.36  3.000
 8V9  C22  C21  O05  120.61  3.000
 8V9  C13  C12  N01  118.51  3.000
 8V9  N01  C12  O04  122.03  3.000
 8V9  C13  C12  O04  119.38  3.000
 8V9  H11  O03  C13  107.33  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
 8V9  CONST_01  C35  C33  C32  C34     0.00   0.0  0
 8V9  CONST_02  C35  C37  C36  C34     0.00   0.0  0
 8V9  CONST_03  C33  C35  C37  C36     0.00   0.0  0
 8V9  CONST_04  C33  C32  C34  C36     0.00   0.0  0
 8V9  CONST_05  C32  C33  C35  C37     0.00   0.0  0
 8V9  CONST_06  C32  C34  C36  C37     0.00   0.0  0
 8V9  CONST_07  C23  C20  C24  C27     0.00   0.0  0
 8V9  CONST_08  C23  C26  C28  C27     0.00   0.0  0
 8V9  CONST_09  C20  C24  C27  C28     0.00   0.0  0
 8V9  CONST_10  C20  C23  C26  C28     0.00   0.0  0
 8V9  CONST_11  C19  C18  C15  C09     0.00   0.0  0
 8V9  CONST_12  C19  C16  C11  C09     0.00   0.0  0
 8V9  CONST_13  C18  C19  C16  C11     0.00   0.0  0
 8V9  CONST_14  C18  C15  C09  C11     0.00   0.0  0
 8V9  CONST_15  C16  C19  C18  C15     0.00   0.0  0
 8V9  CONST_16  C16  C11  C09  C15     0.00   0.0  0
 8V9  CONST_17  C26  C28  C27  C24     0.00   0.0  0
 8V9  CONST_18  C26  C23  C20  C24     0.00   0.0  0
 8V9  CONST_19  O07  C37  C36  C34   180.00   0.0  0
 8V9  CONST_20  C30  C32  C33  C35   180.00   0.0  0
 8V9  CONST_21  C30  C32  C34  C36   180.00   0.0  0
 8V9  CONST_22  C17  C20  C24  C27   180.00   0.0  0
 8V9  CONST_23  C33  C35  C37  O07   180.00   0.0  0
 8V9  CONST_24  C26  C23  C20  C17   180.00   0.0  0
 8V9  CONST_25  H44  C33  C32  C34   180.00   0.0  0
 8V9  CONST_26  H3   C36  C37  C35   180.00   0.0  0
 8V9  CONST_27  H2   C35  C37  C36   180.00   0.0  0
 8V9  CONST_28  H1   C34  C36  C37   180.00   0.0  0
 8V9  CONST_29  H40  C26  C28  C27   180.00   0.0  0
 8V9  CONST_30  H37  C24  C27  C28   180.00   0.0  0
 8V9  CONST_31  H36  C23  C26  C28   180.00   0.0  0
 8V9  CONST_32  H30  C16  C11  C10     0.00   0.0  0
 8V9  CONST_33  H29  C15  C09  C03     0.00   0.0  0
 8V9  CONST_34  H33  C18  C15  C09   180.00   0.0  0
 8V9  CONST_35  H34  C19  C16  C11   180.00   0.0  0
 8V9  CONST_36  H4   C27  C24  C20   180.00   0.0  0
 8V9  CONST_37  H5   C28  C26  C23   180.00   0.0  0
 8V9  CONST_38  C04  N01  C12  O04   180.00   0.0  0
 8V9  CONST_39  C01  N01  C12  O04     0.00   0.0  0
 8V9  CONST_40  C13  C12  N01  C01   180.00   0.0  0
 8V9  CONST_41  C03  N02  C05  C01   180.00   0.0  0
 8V9  CONST_43  C03  N02  C05  O02     0.00   0.0  0
 8V9  CONST_44  H13  N02  C05  C01     0.00   0.0  0
 8V9  CONST_45  C22  N04  C29  C30   180.00   0.0  0
 8V9  CONST_46  C14  N03  C21  O05     0.00   0.0  0
 8V9  CONST_47  C22  N04  C29  O06     0.00   0.0  0
 8V9  CONST_48  C22  C21  N03  C14   180.00   0.0  0
 8V9  CONST_49  H15  N04  C29  C30     0.00   0.0  0
 8V9  CONST_50  H14  N03  C21  O05   180.00   0.0  0
 8V9  Var_01    C01  N01  C04  S01    24.70  30.0  1
 8V9  Var_02    C16  C11  C10  C06  -161.96  30.0  1
 8V9  Var_03    C07  C02  S01  C04   159.08  30.0  1
 8V9  Var_04    C29  C30  C32  C34   111.10  30.0  2
 8V9  Var_05    C24  C20  C17  C14   -85.67  30.0  3
 8V9  Var_06    H21  C07  C02  S01    61.73  30.0  3
 8V9  Var_07    H24  C08  C02  S01    61.50  30.0  3
 8V9  Var_08    O06  C29  C30  C32   -12.36  30.0  3
 8V9  Var_09    H41  C31  S02  C25   -61.14  30.0  3
 8V9  Var_10    H38  C25  S02  C31   -50.16  30.0  3

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
 8V9  chir_01  C01  N01  C05  C02  positiv
 8V9  chir_02  C03  N02  C09  C06  negativ
 8V9  chir_03  C06  O01  C03  C10  negativ
 8V9  chir_04  C13  C14  O03  C12  positiv
 8V9  chir_05  C14  N03  C17  C13  negativ
 8V9  chir_06  C22  N04  C21  C25  positiv

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
 8V9  plan-1  C27  0.020
 8V9  plan-1  C28  0.020
 8V9  plan-1  C17  0.020
 8V9  plan-1  C20  0.020
 8V9  plan-1  C23  0.020
 8V9  plan-1  C24  0.020
 8V9  plan-1  C26  0.020
 8V9  plan-1  H4   0.020
 8V9  plan-1  H5   0.020
 8V9  plan-1  H36  0.020
 8V9  plan-1  H37  0.020
 8V9  plan-1  H40  0.020
 8V9  plan-2  C10  0.020
 8V9  plan-2  C03  0.020
 8V9  plan-2  C09  0.020
 8V9  plan-2  C11  0.020
 8V9  plan-2  C15  0.020
 8V9  plan-2  C16  0.020
 8V9  plan-2  C18  0.020
 8V9  plan-2  C19  0.020
 8V9  plan-2  H29  0.020
 8V9  plan-2  H30  0.020
 8V9  plan-2  H33  0.020
 8V9  plan-2  H34  0.020
 8V9  plan-3  C34  0.020
 8V9  plan-3  C35  0.020
 8V9  plan-3  C36  0.020
 8V9  plan-3  C37  0.020
 8V9  plan-3  C32  0.020
 8V9  plan-3  C30  0.020
 8V9  plan-3  O07  0.020
 8V9  plan-3  C33  0.020
 8V9  plan-3  H1   0.020
 8V9  plan-3  H2   0.020
 8V9  plan-3  H3   0.020
 8V9  plan-3  H44  0.020
 8V9  plan-4  C30  0.020
 8V9  plan-4  C29  0.020
 8V9  plan-4  O06  0.020
 8V9  plan-4  N04  0.020
 8V9  plan-4  C22  0.020
 8V9  plan-4  H15  0.020
 8V9  plan-5  O02  0.020
 8V9  plan-5  N02  0.020
 8V9  plan-5  C01  0.020
 8V9  plan-5  C03  0.020
 8V9  plan-5  C05  0.020
 8V9  plan-5  H13  0.020
 8V9  plan-6  O05  0.020
 8V9  plan-6  N03  0.020
 8V9  plan-6  C14  0.020
 8V9  plan-6  C22  0.020
 8V9  plan-6  C21  0.020
 8V9  plan-6  H14  0.020
 8V9  plan-7  O04  0.020
 8V9  plan-7  N01  0.020
 8V9  plan-7  C01  0.020
 8V9  plan-7  C04  0.020
 8V9  plan-7  C13  0.020
 8V9  plan-7  C12  0.020

