# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:45:49 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
#
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
 G0Y  G0Y  'tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  74  37  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0Y
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
 G0Y  C10  C  CH2   0  -0.553  -1.6003   1.4199  -0.5342
 G0Y  C15  C  CR16  0  -0.307   3.2023   3.3174  -0.6045
 G0Y  C17  C  CR16  0  -0.269   5.4991   3.3918   0.1094
 G0Y  C20  C  C     0   0.585   2.0933  -0.0854   0.4252
 G0Y  C24  C  CH2   0  -0.557   5.4187  -0.4757  -0.8932
 G0Y  C01  C  CH3   0  -0.664  -6.6254  -2.7225   0.5461
 G0Y  C02  C  CT    0   0.191  -5.2075  -3.2183   0.2893
 G0Y  C04  C  CH3   0  -0.671  -4.5579  -3.7577   1.5586
 G0Y  C16  C  CR16  0  -0.236   4.5265   3.6537  -0.8476
 G0Y  C06  C  C     0   0.775  -4.1239  -1.0293   0.2958
 G0Y  C18  C  CR16  0  -0.245   5.1375   2.7932   1.3089
 G0Y  C23  C  CH2   0  -0.250   4.1909  -1.1547  -0.2886
 G0Y  C31  C  CH2   0  -0.505  -3.9783   2.0821  -1.0163
 G0Y  C32  C  CR6   0   0.141  -5.4290   1.8259  -0.7257
 G0Y  C33  C  CR16  0  -0.297  -6.0461   2.4283   0.3681
 G0Y  C09  C  CH1   0  -0.093  -3.0649   1.1283  -0.2272
 G0Y  C12  C  CH1   0  -0.501   1.0869   0.9869   0.0488
 G0Y  C03  C  CH3   0  -0.659  -5.2283  -4.3071  -0.7772
 G0Y  C13  C  CH2   0  -0.484   1.4075   2.2748   0.8244
 G0Y  C14  C  CR6   0   0.108   2.8293   2.7113   0.5936
 G0Y  C19  C  CR16  0  -0.288   3.8120   2.4531   1.5455
 G0Y  C25  C  CR6   0   0.034   6.6624  -1.2730  -0.6398
 G0Y  C26  C  CR16  0  -0.190   6.9822  -2.3975  -1.3931
 G0Y  C27  C  CR16  0  -0.317   8.1284  -3.1151  -1.0912
 G0Y  C28  C  CR16  0  -0.073   8.9218  -2.6826  -0.0387
 G0Y  C30  C  CR16  0  -0.100   7.5343  -0.9330   0.3900
 G0Y  C34  C  CR16  0  -0.241  -7.3691   2.1522   0.6813
 G0Y  C35  C  CR16  0  -0.270  -8.0969   1.2603  -0.0962
 G0Y  C36  C  CR16  0  -0.230  -7.4939   0.6563  -1.1906
 G0Y  C37  C  CR16  0  -0.308  -6.1709   0.9395  -1.5023
 G0Y  N08  N  NH1   0  -0.651  -3.3689  -0.2516  -0.5147
 G0Y  N22  N  NH1   0  -0.623   3.0139  -0.3465  -0.5099
 G0Y  N29  N  N     0  -0.401   8.6351  -1.6106   0.6901
 G0Y  O05  O  O2    0  -0.505  -4.3986  -2.1802  -0.3187
 G0Y  O07  O  O     0  -0.507  -4.4644  -0.7246   1.4187
 G0Y  O21  O  O     0  -0.485   2.0589  -0.6181   1.5246
 G0Y  S11  S  S2    0   0.020  -0.5534   0.3112   0.4511
 G0Y  H1   H  HCH2  0   0.270  -1.3924   1.2766  -1.5980
 G0Y  H2   H  HCH2  0   0.279  -1.3832   2.4590  -0.2846
 G0Y  H3   H  HCR6  0   0.248   2.4484   3.5236  -1.3562
 G0Y  H4   H  HCR6  0   0.255   6.5324   3.6528  -0.0795
 G0Y  H5   H  HCH2  0   0.259   5.2744  -0.3517  -1.9702
 G0Y  H6   H  HCH2  0   0.271   5.5171   0.5253  -0.4663
 G0Y  H7   H  HCH3  0   0.233  -7.0683  -2.3164  -0.3644
 G0Y  H8   H  HCH3  0   0.229  -7.2434  -3.5601   0.8736
 G0Y  H9   H  HCH3  0   0.245  -6.6662  -1.9539   1.3144
 G0Y  H10  H  HCH3  0   0.232  -5.1012  -4.6458   1.8837
 G0Y  H11  H  HCH3  0   0.233  -3.5236  -4.0536   1.3745
 G0Y  H12  H  HCH3  0   0.246  -4.5737  -3.0382   2.3736
 G0Y  H13  H  HCR6  0   0.254   4.8006   4.1232  -1.7837
 G0Y  H14  H  HCR6  0   0.253   5.8886   2.5885   2.0612
 G0Y  H15  H  HCH2  0   0.245   4.0603  -2.1516  -0.7202
 G0Y  H16  H  HCH2  0   0.253   4.3239  -1.2834   0.7850
 G0Y  H17  H  HCH2  0   0.249  -3.7761   1.9677  -2.0854
 G0Y  H18  H  HCH2  0   0.255  -3.7151   3.1090  -0.7518
 G0Y  H19  H  HCR6  0   0.242  -5.4821   3.1207   0.9832
 G0Y  H20  H  HCH1  0   0.273  -3.2357   1.2848   0.8387
 G0Y  H21  H  HCH1  0   0.296   1.1175   1.1874  -1.0257
 G0Y  H22  H  HCH3  0   0.236  -5.6863  -3.9509  -1.7012
 G0Y  H23  H  HCH3  0   0.236  -4.2215  -4.6600  -1.0059
 G0Y  H24  H  HCH3  0   0.229  -5.8084  -5.1598  -0.4247
 G0Y  H25  H  HCH2  0   0.269   0.7129   3.0570   0.5101
 G0Y  H26  H  HCH2  0   0.260   1.2330   2.0985   1.8867
 G0Y  H27  H  HCR6  0   0.249   3.5355   1.9764   2.4784
 G0Y  H28  H  HCR6  0   0.268   6.3445  -2.7081  -2.2126
 G0Y  H29  H  HCR6  0   0.271   8.4068  -3.9920  -1.6595
 G0Y  H30  H  HCR6  0   0.263   9.8254  -3.2217   0.2239
 G0Y  H31  H  HCR6  0   0.249   7.3265  -0.0570   0.9989
 G0Y  H32  H  HCR6  0   0.249  -7.8330   2.6329   1.5332
 G0Y  H33  H  HCR6  0   0.249  -9.1290   1.0420   0.1465
 G0Y  H34  H  HCR6  0   0.248  -8.0552  -0.0368  -1.8043
 G0Y  H35  H  HCR6  0   0.242  -5.7117   0.4663  -2.3622
 G0Y  H36  H  HNH1  0   0.389  -3.1925  -0.5803  -1.4523
 G0Y  H37  H  HNH1  0   0.402   2.9489   0.1369  -1.3914

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
 G0Y  C36  C37  aromatic  1.388  0.020  1.388
 G0Y  C36  C35  aromatic  1.388  0.020  1.388
 G0Y  C37  C32  aromatic  1.392  0.020  1.392
 G0Y  C28  C27  aromatic  1.387  0.020  1.387
 G0Y  C28  N29  aromatic  1.328  0.020  1.328
 G0Y  C35  C34  aromatic  1.389  0.020  1.389
 G0Y  C27  C26  aromatic  1.386  0.020  1.386
 G0Y  N29  C30  aromatic  1.327  0.020  1.327
 G0Y  C32  C31  single    1.502  0.020  1.502
 G0Y  C32  C33  aromatic  1.393  0.020  1.393
 G0Y  C34  C33  aromatic  1.387  0.020  1.387
 G0Y  C26  C25  aromatic  1.391  0.020  1.391
 G0Y  C31  C09  single    1.538  0.020  1.538
 G0Y  C30  C25  aromatic  1.392  0.020  1.392
 G0Y  O07  C06  double    1.212  0.020  1.212
 G0Y  C25  C24  single    1.499  0.020  1.499
 G0Y  S11  C10  single    1.816  0.020  1.816
 G0Y  S11  C12  single    1.819  0.020  1.819
 G0Y  C09  C10  single    1.525  0.020  1.525
 G0Y  C09  N08  single    1.442  0.020  1.442
 G0Y  C06  N08  single    1.353  0.020  1.353
 G0Y  C06  O05  single    1.333  0.020  1.333
 G0Y  N22  C23  single    1.445  0.020  1.445
 G0Y  N22  C20  single    1.338  0.020  1.338
 G0Y  C13  C12  single    1.537  0.020  1.537
 G0Y  C13  C14  single    1.505  0.020  1.505
 G0Y  C24  C23  single    1.528  0.020  1.528
 G0Y  C12  C20  single    1.518  0.020  1.518
 G0Y  C03  C02  single    1.524  0.020  1.524
 G0Y  C01  C02  single    1.524  0.020  1.524
 G0Y  C20  O21  double    1.222  0.020  1.222
 G0Y  C02  O05  single    1.450  0.020  1.450
 G0Y  C02  C04  single    1.525  0.020  1.525
 G0Y  C14  C15  aromatic  1.394  0.020  1.394
 G0Y  C14  C19  aromatic  1.392  0.020  1.392
 G0Y  C15  C16  aromatic  1.388  0.020  1.388
 G0Y  C19  C18  aromatic  1.389  0.020  1.389
 G0Y  C16  C17  aromatic  1.389  0.020  1.389
 G0Y  C18  C17  aromatic  1.388  0.020  1.388
 G0Y  C10  H1   single    0.970  0.020  1.090
 G0Y  C10  H2   single    0.970  0.020  1.090
 G0Y  C15  H3   single    0.930  0.020  1.080
 G0Y  C17  H4   single    0.930  0.020  1.080
 G0Y  C24  H5   single    0.970  0.020  1.090
 G0Y  C24  H6   single    0.970  0.020  1.090
 G0Y  C01  H7   single    0.970  0.020  1.090
 G0Y  C01  H8   single    0.970  0.020  1.090
 G0Y  C01  H9   single    0.970  0.020  1.090
 G0Y  C04  H10  single    0.970  0.020  1.090
 G0Y  C04  H11  single    0.970  0.020  1.090
 G0Y  C04  H12  single    0.970  0.020  1.090
 G0Y  C16  H13  single    0.930  0.020  1.080
 G0Y  C18  H14  single    0.930  0.020  1.080
 G0Y  C23  H15  single    0.970  0.020  1.090
 G0Y  C23  H16  single    0.970  0.020  1.090
 G0Y  C31  H17  single    0.970  0.020  1.090
 G0Y  C31  H18  single    0.970  0.020  1.090
 G0Y  C33  H19  single    0.930  0.020  1.080
 G0Y  C09  H20  single    0.970  0.020  1.090
 G0Y  C12  H21  single    0.970  0.020  1.090
 G0Y  C03  H22  single    0.970  0.020  1.090
 G0Y  C03  H23  single    0.970  0.020  1.090
 G0Y  C03  H24  single    0.970  0.020  1.090
 G0Y  C13  H25  single    0.970  0.020  1.090
 G0Y  C13  H26  single    0.970  0.020  1.090
 G0Y  C19  H27  single    0.930  0.020  1.080
 G0Y  C26  H28  single    0.930  0.020  1.080
 G0Y  C27  H29  single    0.930  0.020  1.080
 G0Y  C28  H30  single    0.930  0.020  1.080
 G0Y  C30  H31  single    0.930  0.020  1.080
 G0Y  C34  H32  single    0.930  0.020  1.080
 G0Y  C35  H33  single    0.930  0.020  1.080
 G0Y  C36  H34  single    0.930  0.020  1.080
 G0Y  C37  H35  single    0.930  0.020  1.080
 G0Y  N08  H36  single    0.860  0.020  1.020
 G0Y  N22  H37  single    0.860  0.020  1.020

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
 G0Y  H2   C10  H1   108.05  3.000
 G0Y  H2   C10  S11  110.05  3.000
 G0Y  H1   C10  S11  109.78  3.000
 G0Y  H2   C10  C09  109.11  3.000
 G0Y  H1   C10  C09  110.71  3.000
 G0Y  S11  C10  C09  109.14  3.000
 G0Y  H3   C15  C14  119.52  3.000
 G0Y  H3   C15  C16  119.73  3.000
 G0Y  C14  C15  C16  120.76  3.000
 G0Y  H4   C17  C18  120.22  3.000
 G0Y  H4   C17  C16  120.17  3.000
 G0Y  C18  C17  C16  119.61  3.000
 G0Y  O21  C20  N22  124.26  3.000
 G0Y  O21  C20  C12  120.82  3.000
 G0Y  N22  C20  C12  114.88  3.000
 G0Y  H6   C24  H5   107.03  3.000
 G0Y  H6   C24  C25  110.27  3.000
 G0Y  H5   C24  C25  109.65  3.000
 G0Y  H6   C24  C23  108.96  3.000
 G0Y  H5   C24  C23  109.52  3.000
 G0Y  C25  C24  C23  111.31  3.000
 G0Y  H9   C01  H8   108.01  3.000
 G0Y  H9   C01  H7   108.14  3.000
 G0Y  H8   C01  H7   107.84  3.000
 G0Y  H9   C01  C02  112.58  3.000
 G0Y  H8   C01  C02  109.13  3.000
 G0Y  H7   C01  C02  110.99  3.000
 G0Y  O05  C02  C03  103.04  3.000
 G0Y  O05  C02  C04  111.39  3.000
 G0Y  C03  C02  C04  109.61  3.000
 G0Y  C04  C02  C01  111.79  3.000
 G0Y  O05  C02  C01  110.91  3.000
 G0Y  C03  C02  C01  109.74  3.000
 G0Y  H12  C04  H11  108.64  3.000
 G0Y  H12  C04  H10  107.95  3.000
 G0Y  H11  C04  H10  107.56  3.000
 G0Y  H12  C04  C02  112.56  3.000
 G0Y  H11  C04  C02  111.06  3.000
 G0Y  H10  C04  C02  108.91  3.000
 G0Y  H13  C16  C17  120.01  3.000
 G0Y  H13  C16  C15  119.88  3.000
 G0Y  C17  C16  C15  120.11  3.000
 G0Y  O07  C06  O05  125.87  3.000
 G0Y  O05  C06  N08  109.57  3.000
 G0Y  O07  C06  N08  124.54  3.000
 G0Y  H14  C18  C19  119.84  3.000
 G0Y  H14  C18  C17  120.08  3.000
 G0Y  C19  C18  C17  120.08  3.000
 G0Y  H16  C23  H15  107.20  3.000
 G0Y  H16  C23  N22  108.45  3.000
 G0Y  H15  C23  N22  110.61  3.000
 G0Y  H16  C23  C24  110.15  3.000
 G0Y  H15  C23  C24  110.16  3.000
 G0Y  N22  C23  C24  110.21  3.000
 G0Y  H18  C31  H17  106.88  3.000
 G0Y  H18  C31  C09  108.39  3.000
 G0Y  H17  C31  C09  109.07  3.000
 G0Y  H18  C31  C32  110.26  3.000
 G0Y  H17  C31  C32  110.48  3.000
 G0Y  C09  C31  C32  111.63  3.000
 G0Y  C37  C32  C33  118.51  3.000
 G0Y  C33  C32  C31  120.41  3.000
 G0Y  C37  C32  C31  121.02  3.000
 G0Y  H19  C33  C34  119.67  3.000
 G0Y  H19  C33  C32  119.42  3.000
 G0Y  C34  C33  C32  120.91  3.000
 G0Y  H20  C09  N08  107.40  3.000
 G0Y  H20  C09  C31  108.63  3.000
 G0Y  N08  C09  C31  111.46  3.000
 G0Y  H20  C09  C10  108.65  3.000
 G0Y  N08  C09  C10  110.21  3.000
 G0Y  C31  C09  C10  110.39  3.000
 G0Y  H21  C12  S11  108.10  3.000
 G0Y  H21  C12  C13  109.65  3.000
 G0Y  S11  C12  C13  112.81  3.000
 G0Y  H21  C12  C20  110.77  3.000
 G0Y  C13  C12  C20  109.17  3.000
 G0Y  S11  C12  C20  106.30  3.000
 G0Y  H24  C03  H23  107.81  3.000
 G0Y  H24  C03  H22  107.81  3.000
 G0Y  H23  C03  H22  108.39  3.000
 G0Y  H24  C03  C02  109.86  3.000
 G0Y  H23  C03  C02  111.42  3.000
 G0Y  H22  C03  C02  111.41  3.000
 G0Y  H26  C13  H25  107.11  3.000
 G0Y  H26  C13  C14  110.32  3.000
 G0Y  H25  C13  C14  110.42  3.000
 G0Y  H26  C13  C12  108.82  3.000
 G0Y  H25  C13  C12  108.79  3.000
 G0Y  C14  C13  C12  111.26  3.000
 G0Y  C19  C14  C13  120.54  3.000
 G0Y  C19  C14  C15  118.66  3.000
 G0Y  C13  C14  C15  120.72  3.000
 G0Y  H27  C19  C14  119.35  3.000
 G0Y  H27  C19  C18  119.87  3.000
 G0Y  C14  C19  C18  120.78  3.000
 G0Y  C30  C25  C26  117.02  3.000
 G0Y  C30  C25  C24  121.00  3.000
 G0Y  C26  C25  C24  121.96  3.000
 G0Y  H28  C26  C27  120.20  3.000
 G0Y  H28  C26  C25  120.39  3.000
 G0Y  C27  C26  C25  119.40  3.000
 G0Y  H29  C27  C28  120.28  3.000
 G0Y  H29  C27  C26  121.23  3.000
 G0Y  C28  C27  C26  118.49  3.000
 G0Y  H30  C28  N29  116.64  3.000
 G0Y  H30  C28  C27  120.35  3.000
 G0Y  N29  C28  C27  123.00  3.000
 G0Y  H31  C30  N29  116.33  3.000
 G0Y  H31  C30  C25  119.46  3.000
 G0Y  N29  C30  C25  124.22  3.000
 G0Y  H32  C34  C35  120.06  3.000
 G0Y  H32  C34  C33  119.86  3.000
 G0Y  C35  C34  C33  120.07  3.000
 G0Y  H33  C35  C36  120.22  3.000
 G0Y  H33  C35  C34  120.24  3.000
 G0Y  C36  C35  C34  119.54  3.000
 G0Y  H34  C36  C37  119.83  3.000
 G0Y  H34  C36  C35  120.02  3.000
 G0Y  C37  C36  C35  120.15  3.000
 G0Y  H35  C37  C36  119.53  3.000
 G0Y  H35  C37  C32  119.66  3.000
 G0Y  C36  C37  C32  120.81  3.000
 G0Y  H36  N08  C09  117.40  3.000
 G0Y  H36  N08  C06  117.83  3.000
 G0Y  C09  N08  C06  123.24  3.000
 G0Y  H37  N22  C23  117.06  3.000
 G0Y  H37  N22  C20  118.26  3.000
 G0Y  C23  N22  C20  124.24  3.000
 G0Y  C30  N29  C28  117.86  3.000
 G0Y  C06  O05  C02  122.67  3.000
 G0Y  C12  S11  C10   99.97  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
 G0Y  CONST_01  C18  C19  C14  C15     0.00   0.0  0
 G0Y  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 G0Y  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 G0Y  CONST_04  C14  C19  C18  C17     0.00   0.0  0
 G0Y  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 G0Y  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 G0Y  CONST_07  C35  C36  C37  C32     0.00   0.0  0
 G0Y  CONST_08  C35  C34  C33  C32     0.00   0.0  0
 G0Y  CONST_09  C36  C37  C32  C33     0.00   0.0  0
 G0Y  CONST_10  C36  C35  C34  C33     0.00   0.0  0
 G0Y  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 G0Y  CONST_12  C28  N29  C30  C25     0.00   0.0  0
 G0Y  CONST_13  N29  C28  C27  C26     0.00   0.0  0
 G0Y  CONST_14  N29  C30  C25  C26     0.00   0.0  0
 G0Y  CONST_15  C30  N29  C28  C27     0.00   0.0  0
 G0Y  CONST_16  C30  C25  C26  C27     0.00   0.0  0
 G0Y  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 G0Y  CONST_18  C37  C32  C33  C34     0.00   0.0  0
 G0Y  CONST_19  C27  C26  C25  C24   180.00   0.0  0
 G0Y  CONST_20  N29  C30  C25  C24   180.00   0.0  0
 G0Y  CONST_21  C13  C14  C15  C16   180.00   0.0  0
 G0Y  CONST_22  C13  C14  C19  C18   180.00   0.0  0
 G0Y  CONST_23  C36  C37  C32  C31   180.00   0.0  0
 G0Y  CONST_24  C34  C33  C32  C31   180.00   0.0  0
 G0Y  CONST_25  H27  C19  C14  C15   180.00   0.0  0
 G0Y  CONST_26  H4   C17  C16  C15   180.00   0.0  0
 G0Y  CONST_27  H3   C15  C16  C17   180.00   0.0  0
 G0Y  CONST_28  H14  C18  C17  C16   180.00   0.0  0
 G0Y  CONST_29  H13  C16  C17  C18   180.00   0.0  0
 G0Y  CONST_30  H34  C36  C37  C32   180.00   0.0  0
 G0Y  CONST_31  H32  C34  C33  C32   180.00   0.0  0
 G0Y  CONST_32  H35  C37  C32  C33   180.00   0.0  0
 G0Y  CONST_33  H33  C35  C34  C33   180.00   0.0  0
 G0Y  CONST_34  H29  C27  C26  C25   180.00   0.0  0
 G0Y  CONST_35  H30  C28  C27  C26   180.00   0.0  0
 G0Y  CONST_36  H31  C30  C25  C26   180.00   0.0  0
 G0Y  CONST_37  H28  C26  C27  C28   180.00   0.0  0
 G0Y  CONST_38  H19  C33  C34  C35   180.00   0.0  0
 G0Y  CONST_39  C12  C20  N22  C23   180.00   0.0  0
 G0Y  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 G0Y  CONST_41  H37  N22  C20  C12     0.00   0.0  0
 G0Y  Var_01    C12  C13  C14  C15    75.63  30.0  2
 G0Y  Var_02    C26  C25  C24  C23    78.87  30.0  2
 G0Y  Var_03    C09  C31  C32  C33    85.84  30.0  2
 G0Y  Var_04    N22  C23  C24  C25   178.20  30.0  3
 G0Y  Var_05    C24  C23  N22  C20  -134.99  30.0  3
 G0Y  Var_06    O07  C06  O05  C02     2.42  30.0  1
 G0Y  Var_07    C03  C02  O05  C06  -179.85  30.0  3
 G0Y  Var_08    H22  C03  C02  C01    56.99  30.0  3
 G0Y  Var_09    H10  C04  C02  C01    65.15  30.0  3
 G0Y  Var_10    H7   C01  C02  C04   178.56  30.0  3
 G0Y  Var_11    H1   C10  S11  C12    64.67  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
 G0Y  chir_01  C09  C31  C10  N08  positiv
 G0Y  chir_02  C12  S11  C13  C20  negativ

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
 G0Y  plan-1  C15  0.020
 G0Y  plan-1  C17  0.020
 G0Y  plan-1  C16  0.020
 G0Y  plan-1  C18  0.020
 G0Y  plan-1  C13  0.020
 G0Y  plan-1  C14  0.020
 G0Y  plan-1  C19  0.020
 G0Y  plan-1  H3   0.020
 G0Y  plan-1  H4   0.020
 G0Y  plan-1  H13  0.020
 G0Y  plan-1  H14  0.020
 G0Y  plan-1  H27  0.020
 G0Y  plan-2  C24  0.020
 G0Y  plan-2  C25  0.020
 G0Y  plan-2  C26  0.020
 G0Y  plan-2  C27  0.020
 G0Y  plan-2  C28  0.020
 G0Y  plan-2  C30  0.020
 G0Y  plan-2  N29  0.020
 G0Y  plan-2  H28  0.020
 G0Y  plan-2  H29  0.020
 G0Y  plan-2  H30  0.020
 G0Y  plan-2  H31  0.020
 G0Y  plan-3  C31  0.020
 G0Y  plan-3  C32  0.020
 G0Y  plan-3  C33  0.020
 G0Y  plan-3  C34  0.020
 G0Y  plan-3  C35  0.020
 G0Y  plan-3  C36  0.020
 G0Y  plan-3  C37  0.020
 G0Y  plan-3  H19  0.020
 G0Y  plan-3  H32  0.020
 G0Y  plan-3  H33  0.020
 G0Y  plan-3  H34  0.020
 G0Y  plan-3  H35  0.020
 G0Y  plan-4  C20  0.020
 G0Y  plan-4  C23  0.020
 G0Y  plan-4  C12  0.020
 G0Y  plan-4  N22  0.020
 G0Y  plan-4  O21  0.020
 G0Y  plan-4  H37  0.020
 G0Y  plan-5  C06  0.020
 G0Y  plan-5  N08  0.020
 G0Y  plan-5  O05  0.020
 G0Y  plan-5  O07  0.020

