# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 09:46:14 2022
#   Inital geometry file: a 201 line input string
#   Ligand name: (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@@H]3C[C@H]4[C@H](OC[C@@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
#
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
 G8R  G8R  "(1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate"  ligand  88  46  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G8R
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
 G8R  C36  C  CR16  0  -0.240  21.0249  22.0185  19.9526
 G8R  C35  C  CR16  0  -0.273  21.7390  23.1535  20.3161
 G8R  C34  C  CR16  0  -0.239  21.0565  24.3341  20.5760
 G8R  C37  C  CR16  0  -0.307  19.6420  22.0684  19.8445
 G8R  C38  C  CR6   0   0.137  18.9458  23.2498  20.0950
 G8R  C33  C  CR16  0  -0.311  19.6726  24.3795  20.4643
 G8R  C32  C  CH2   0  -0.526  17.4545  23.3184  19.9214
 G8R  C19  C  CH1   0  -0.086  17.0731  23.5479  18.4487
 G8R  N20  N  NH1   0  -0.659  17.6682  24.7713  17.9589
 G8R  C21  C  C     0   0.752  18.7076  24.8162  17.1088
 G8R  O23  O  O2    0  -0.501  19.0631  26.0909  16.8853
 G8R  C24  C  CH1   0   0.035  20.1687  26.3565  16.0236
 G8R  C31  C  CH1   0  -0.319  21.5052  26.2724  16.7750
 G8R  C27  C  CR15  0  -0.396  22.6151  26.9734  15.9657
 G8R  C30  C  CH2   0  -0.152  21.5620  27.0165  18.1034
 G8R  O29  O  O2    0  -0.495  22.0199  28.3300  17.8221
 G8R  C28  C  CR15  0   0.328  22.6029  28.3929  16.5548
 G8R  O42  O  O     0  -0.496  21.8295  29.1712  15.6775
 G8R  C41  C  CR15  0  -0.017  21.1785  28.3055  14.7510
 G8R  C26  C  CH2   0  -0.455  22.2287  27.2265  14.5132
 G8R  C25  C  CH2   0  -0.474  19.9022  27.7021  15.3504
 G8R  O22  O  O     0  -0.511  19.2458  23.8584  16.5921
 G8R  C17  C  CH1   0   0.049  15.5652  23.6150  18.2028
 G8R  O18  O  OH1   0  -0.669  15.0355  24.5957  19.0664
 G8R  C16  C  CH2   0  -0.363  14.8199  22.2928  18.4142
 G8R  N11  N  N     0  -0.562  15.1419  21.2767  17.4106
 G8R  C12  C  CH2   0  -0.284  14.2363  21.2094  16.2583
 G8R  C13  C  CH1   0  -0.261  14.5176  22.2582  15.1829
 G8R  C15  C  CH3   0  -0.649  13.5400  22.0365  14.0323
 G8R  C14  C  CH3   0  -0.655  15.9583  22.1972  14.6944
 G8R  S8   S  S     0   1.360  15.7364  19.8357  17.9729
 G8R  O9   O  OS    0  -0.643  16.7783  20.1472  18.9386
 G8R  O10  O  OS    0  -0.644  16.0669  19.0238  16.8131
 G8R  C5   C  CR6   0  -0.207  14.4132  19.0554  18.8459
 G8R  C6   C  CR16  0  -0.242  14.2941  19.2419  20.2254
 G8R  C7   C  CR16  0  -0.318  13.2252  18.7002  20.9121
 G8R  C2   C  CR56  0   0.372  12.2627  17.9651  20.2195
 G8R  N52  N  N     0  -0.466  11.1627  17.3819  20.7741
 G8R  C4   C  CR16  0  -0.271  13.4764  18.3196  18.1279
 G8R  C3   C  CR56  0  -0.227  12.4132  17.7885  18.8291
 G8R  S51  S  S2    0   0.191  11.0887  16.8395  18.2224
 G8R  C53  C  CR5   0   0.327  10.4588  16.7748  19.8663
 G8R  N54  N  NH1   0  -0.637   9.3156  16.1277  20.1001
 G8R  C55  C  CH1   0  -0.128   8.6263  15.3789  19.1039
 G8R  C57  C  CH2   0  -0.485   7.9377  16.1220  17.9936
 G8R  C56  C  CH2   0  -0.495   7.1371  15.4694  19.0736
 G8R  H1   H  HCR6  0   0.249  21.5464  21.0907  19.7531
 G8R  H2   H  HCR6  0   0.250  22.8174  23.1159  20.4011
 G8R  H3   H  HCR6  0   0.250  21.6014  25.2234  20.8665
 G8R  H4   H  HCR6  0   0.252  19.0945  21.1792  19.5571
 G8R  H5   H  HCR6  0   0.243  19.1506  25.3065  20.6714
 G8R  H6   H  HCH2  0   0.251  17.0494  24.1262  20.5339
 G8R  H7   H  HCH2  0   0.259  16.9957  22.3922  20.2685
 G8R  H8   H  HCH1  0   0.271  17.4680  22.7250  17.8517
 G8R  H9   H  HNH1  0   0.393  17.3347  25.6393  18.3505
 G8R  H10  H  HCH1  0   0.257  20.1956  25.5917  15.2446
 G8R  H11  H  HCH1  0   0.270  21.7381  25.2183  16.9334
 G8R  H12  H  HCR5  0   0.276  23.5772  26.4785  16.0943
 G8R  H13  H  HCH2  0   0.232  20.6012  27.0720  18.6186
 G8R  H14  H  HCH2  0   0.217  22.2659  26.5159  18.7772
 G8R  H15  H  HCR5  0   0.225  23.5879  28.8611  16.6441
 G8R  H16  H  HCR5  0   0.252  20.9413  28.8982  13.8668
 G8R  H17  H  HCH2  0   0.256  21.8572  26.3457  13.9889
 G8R  H18  H  HCH2  0   0.261  23.0721  27.6211  13.9435
 G8R  H19  H  HCH2  0   0.250  19.4655  28.4156  16.0534
 G8R  H20  H  HCH2  0   0.250  19.1619  27.5501  14.5618
 G8R  H21  H  HCH1  0   0.239  15.4402  23.9199  17.1570
 G8R  H22  H  HOH1  0   0.458  14.1684  24.8592  18.7425
 G8R  H23  H  HCH2  0   0.265  13.7448  22.4936  18.3624
 G8R  H24  H  HCH2  0   0.274  15.0071  21.9261  19.4245
 G8R  H25  H  HCH2  0   0.248  13.2015  21.3008  16.6071
 G8R  H26  H  HCH2  0   0.260  14.3272  20.2313  15.7864
 G8R  H27  H  HCH1  0   0.233  14.3199  23.2544  15.5908
 G8R  H28  H  HCH3  0   0.229  12.5034  22.0866  14.3697
 G8R  H29  H  HCH3  0   0.234  13.6751  22.7935  13.2595
 G8R  H30  H  HCH3  0   0.219  13.6957  21.0582  13.5721
 G8R  H31  H  HCH3  0   0.235  16.6743  22.4241  15.4842
 G8R  H32  H  HCH3  0   0.217  16.1947  21.2031  14.3077
 G8R  H33  H  HCH3  0   0.228  16.1218  22.9138  13.8884
 G8R  H34  H  HCR6  0   0.283  15.0410  19.8037  20.7692
 G8R  H35  H  HCR6  0   0.269  13.1326  18.8394  21.9809
 G8R  H36  H  HCR6  0   0.297  13.5737  18.1628  17.0618
 G8R  H37  H  HNH1  0   0.410   9.0390  16.0327  21.0667
 G8R  H38  H  HCH1  0   0.282   9.0695  14.4181  18.8561
 G8R  H39  H  HCH2  0   0.266   7.9544  15.6720  17.0101
 G8R  H40  H  HCH2  0   0.268   7.9991  17.2026  17.9999
 G8R  H41  H  HCH2  0   0.265   6.6634  16.1122  19.8045
 G8R  H42  H  HCH2  0   0.266   6.5903  14.5650  18.8443

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
 G8R  C41  C26  single    1.524  0.020  1.524
 G8R  C41  C25  single    1.534  0.020  1.534
 G8R  C41  O42  single    1.425  0.020  1.425
 G8R  C26  C27  single    1.524  0.020  1.524
 G8R  C15  C13  single    1.526  0.020  1.526
 G8R  C25  C24  single    1.528  0.020  1.528
 G8R  C14  C13  single    1.522  0.020  1.522
 G8R  O42  C28  single    1.405  0.020  1.405
 G8R  C13  C12  single    1.528  0.020  1.528
 G8R  C24  O23  single    1.427  0.020  1.427
 G8R  C24  C31  single    1.536  0.020  1.536
 G8R  C27  C28  single    1.537  0.020  1.537
 G8R  C27  C31  single    1.542  0.020  1.542
 G8R  O22  C21  double    1.214  0.020  1.214
 G8R  C28  O29  single    1.396  0.020  1.396
 G8R  O23  C21  single    1.342  0.020  1.342
 G8R  C12  N11  single    1.467  0.020  1.467
 G8R  C31  C30  single    1.524  0.020  1.524
 G8R  C21  N20  single    1.343  0.020  1.343
 G8R  O10  S8   double    1.454  0.020  1.454
 G8R  C57  C56  single    1.494  0.020  1.494
 G8R  C57  C55  single    1.503  0.020  1.503
 G8R  O29  C30  single    1.419  0.020  1.419
 G8R  N11  S8   single    1.657  0.020  1.657
 G8R  N11  C16  single    1.464  0.020  1.464
 G8R  N20  C19  single    1.446  0.020  1.446
 G8R  S51  C3   aromatic  1.739  0.020  1.739
 G8R  S51  C53  aromatic  1.762  0.020  1.762
 G8R  C4   C3   aromatic  1.380  0.020  1.380
 G8R  C4   C5   aromatic  1.391  0.020  1.391
 G8R  C17  C19  single    1.529  0.020  1.529
 G8R  C17  C16  single    1.532  0.020  1.532
 G8R  C17  O18  single    1.410  0.020  1.410
 G8R  S8   C5   single    1.767  0.020  1.767
 G8R  S8   O9   double    1.454  0.020  1.454
 G8R  C56  C55  single    1.492  0.020  1.492
 G8R  C19  C32  single    1.538  0.020  1.538
 G8R  C55  N54  single    1.424  0.020  1.424
 G8R  C3   C2   aromatic  1.410  0.020  1.410
 G8R  C5   C6   aromatic  1.397  0.020  1.397
 G8R  C53  N54  single    1.334  0.020  1.334
 G8R  C53  N52  aromatic  1.299  0.020  1.299
 G8R  C36  C37  aromatic  1.388  0.020  1.388
 G8R  C36  C35  aromatic  1.389  0.020  1.389
 G8R  C37  C38  aromatic  1.394  0.020  1.394
 G8R  C32  C38  single    1.503  0.020  1.503
 G8R  C38  C33  aromatic  1.393  0.020  1.393
 G8R  C35  C34  aromatic  1.388  0.020  1.388
 G8R  C2   N52  aromatic  1.363  0.020  1.363
 G8R  C2   C7   aromatic  1.395  0.020  1.395
 G8R  C34  C33  aromatic  1.389  0.020  1.389
 G8R  C6   C7   aromatic  1.381  0.020  1.381
 G8R  C36  H1   single    0.930  0.020  1.080
 G8R  C35  H2   single    0.930  0.020  1.080
 G8R  C34  H3   single    0.930  0.020  1.080
 G8R  C37  H4   single    0.930  0.020  1.080
 G8R  C33  H5   single    0.930  0.020  1.080
 G8R  C32  H6   single    0.970  0.020  1.090
 G8R  C32  H7   single    0.970  0.020  1.090
 G8R  C19  H8   single    0.970  0.020  1.090
 G8R  N20  H9   single    0.860  0.020  1.020
 G8R  C24  H10  single    0.970  0.020  1.090
 G8R  C31  H11  single    0.970  0.020  1.090
 G8R  C27  H12  single    0.970  0.020  1.090
 G8R  C30  H13  single    0.970  0.020  1.090
 G8R  C30  H14  single    0.970  0.020  1.090
 G8R  C28  H15  single    0.970  0.020  1.090
 G8R  C41  H16  single    0.970  0.020  1.090
 G8R  C26  H17  single    0.970  0.020  1.090
 G8R  C26  H18  single    0.970  0.020  1.090
 G8R  C25  H19  single    0.970  0.020  1.090
 G8R  C25  H20  single    0.970  0.020  1.090
 G8R  C17  H21  single    0.970  0.020  1.090
 G8R  O18  H22  single    0.850  0.020  0.980
 G8R  C16  H23  single    0.970  0.020  1.090
 G8R  C16  H24  single    0.970  0.020  1.090
 G8R  C12  H25  single    0.970  0.020  1.090
 G8R  C12  H26  single    0.970  0.020  1.090
 G8R  C13  H27  single    0.970  0.020  1.090
 G8R  C15  H28  single    0.970  0.020  1.090
 G8R  C15  H29  single    0.970  0.020  1.090
 G8R  C15  H30  single    0.970  0.020  1.090
 G8R  C14  H31  single    0.970  0.020  1.090
 G8R  C14  H32  single    0.970  0.020  1.090
 G8R  C14  H33  single    0.970  0.020  1.090
 G8R  C6   H34  single    0.930  0.020  1.080
 G8R  C7   H35  single    0.930  0.020  1.080
 G8R  C4   H36  single    0.930  0.020  1.080
 G8R  N54  H37  single    0.860  0.020  1.020
 G8R  C55  H38  single    0.970  0.020  1.090
 G8R  C57  H39  single    0.970  0.020  1.090
 G8R  C57  H40  single    0.970  0.020  1.090
 G8R  C56  H41  single    0.970  0.020  1.090
 G8R  C56  H42  single    0.970  0.020  1.090

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
 G8R  H1   C36  C37  119.76  3.000
 G8R  H1   C36  C35  120.04  3.000
 G8R  C37  C36  C35  120.20  3.000
 G8R  H2   C35  C34  120.30  3.000
 G8R  H2   C35  C36  120.28  3.000
 G8R  C34  C35  C36  119.41  3.000
 G8R  H3   C34  C33  119.75  3.000
 G8R  H3   C34  C35  120.09  3.000
 G8R  C33  C34  C35  120.16  3.000
 G8R  H4   C37  C38  119.41  3.000
 G8R  H4   C37  C36  119.65  3.000
 G8R  C38  C37  C36  120.94  3.000
 G8R  C32  C38  C33  120.74  3.000
 G8R  C33  C38  C37  118.32  3.000
 G8R  C32  C38  C37  120.90  3.000
 G8R  H5   C33  C38  119.54  3.000
 G8R  H5   C33  C34  119.49  3.000
 G8R  C38  C33  C34  120.97  3.000
 G8R  H7   C32  H6   107.08  3.000
 G8R  H7   C32  C19  109.09  3.000
 G8R  H6   C32  C19  109.56  3.000
 G8R  H7   C32  C38  109.99  3.000
 G8R  H6   C32  C38  109.71  3.000
 G8R  C19  C32  C38  111.31  3.000
 G8R  H8   C19  C17  107.58  3.000
 G8R  H8   C19  N20  107.69  3.000
 G8R  C17  C19  N20  108.31  3.000
 G8R  H8   C19  C32  108.77  3.000
 G8R  C17  C19  C32  113.88  3.000
 G8R  N20  C19  C32  110.39  3.000
 G8R  H9   N20  C21  118.20  3.000
 G8R  H9   N20  C19  117.41  3.000
 G8R  C21  N20  C19  124.13  3.000
 G8R  O22  C21  O23  124.13  3.000
 G8R  O23  C21  N20  110.00  3.000
 G8R  O22  C21  N20  125.86  3.000
 G8R  C24  O23  C21  118.86  3.000
 G8R  H10  C24  C25  107.86  3.000
 G8R  H10  C24  C31  106.82  3.000
 G8R  C25  C24  C31  114.56  3.000
 G8R  H10  C24  O23  108.64  3.000
 G8R  C31  C24  O23  111.64  3.000
 G8R  C25  C24  O23  107.15  3.000
 G8R  H11  C31  C30  109.70  3.000
 G8R  H11  C31  C27  111.21  3.000
 G8R  C30  C31  C27  102.05  3.000
 G8R  H11  C31  C24  108.04  3.000
 G8R  C30  C31  C24  115.62  3.000
 G8R  C27  C31  C24  110.17  3.000
 G8R  H12  C27  C26  114.32  3.000
 G8R  H12  C27  C28  112.41  3.000
 G8R  C26  C27  C28  102.12  3.000
 G8R  H12  C27  C31  111.54  3.000
 G8R  C28  C27  C31  102.29  3.000
 G8R  C26  C27  C31  113.15  3.000
 G8R  H14  C30  H13  107.37  3.000
 G8R  H14  C30  O29  109.73  3.000
 G8R  H13  C30  O29  109.29  3.000
 G8R  H14  C30  C31  109.70  3.000
 G8R  H13  C30  C31  113.80  3.000
 G8R  O29  C30  C31  106.93  3.000
 G8R  C28  O29  C30  110.87  3.000
 G8R  H15  C28  O42  108.03  3.000
 G8R  H15  C28  O29  108.73  3.000
 G8R  O42  C28  O29  111.21  3.000
 G8R  H15  C28  C27  114.79  3.000
 G8R  O29  C28  C27  108.03  3.000
 G8R  O42  C28  C27  106.06  3.000
 G8R  C41  O42  C28  108.72  3.000
 G8R  H16  C41  C25  110.47  3.000
 G8R  H16  C41  C26  114.08  3.000
 G8R  C25  C41  C26  110.84  3.000
 G8R  H16  C41  O42  107.23  3.000
 G8R  C25  C41  O42  111.41  3.000
 G8R  C26  C41  O42  102.52  3.000
 G8R  H18  C26  H17  107.72  3.000
 G8R  H18  C26  C41  110.96  3.000
 G8R  H17  C26  C41  114.34  3.000
 G8R  H18  C26  C27  111.19  3.000
 G8R  H17  C26  C27  114.24  3.000
 G8R  C41  C26  C27   98.25  3.000
 G8R  H20  C25  H19  106.53  3.000
 G8R  H20  C25  C41  109.67  3.000
 G8R  H19  C25  C41  109.09  3.000
 G8R  H20  C25  C24  108.29  3.000
 G8R  H19  C25  C24  111.18  3.000
 G8R  C41  C25  C24  111.93  3.000
 G8R  H21  C17  C16  108.43  3.000
 G8R  H21  C17  O18  110.36  3.000
 G8R  C16  C17  O18  109.45  3.000
 G8R  H21  C17  C19  106.14  3.000
 G8R  O18  C17  C19  107.60  3.000
 G8R  C16  C17  C19  114.80  3.000
 G8R  H22  O18  C17  108.83  3.000
 G8R  H24  C16  H23  105.90  3.000
 G8R  H24  C16  N11  111.33  3.000
 G8R  H23  C16  N11  108.10  3.000
 G8R  H24  C16  C17  109.53  3.000
 G8R  H23  C16  C17  108.23  3.000
 G8R  N11  C16  C17  113.41  3.000
 G8R  S8   N11  C12  116.62  3.000
 G8R  S8   N11  C16  116.74  3.000
 G8R  C12  N11  C16  115.75  3.000
 G8R  H26  C12  H25  106.94  3.000
 G8R  H26  C12  C13  107.20  3.000
 G8R  H25  C12  C13  109.91  3.000
 G8R  H26  C12  N11  109.25  3.000
 G8R  H25  C12  N11  109.22  3.000
 G8R  C13  C12  N11  114.06  3.000
 G8R  H27  C13  C14  109.09  3.000
 G8R  H27  C13  C15  107.31  3.000
 G8R  C14  C13  C15  111.00  3.000
 G8R  H27  C13  C12  109.21  3.000
 G8R  C14  C13  C12  111.87  3.000
 G8R  C15  C13  C12  108.24  3.000
 G8R  H30  C15  H29  107.79  3.000
 G8R  H30  C15  H28  107.86  3.000
 G8R  H29  C15  H28  107.76  3.000
 G8R  H30  C15  C13  110.89  3.000
 G8R  H29  C15  C13  110.75  3.000
 G8R  H28  C15  C13  111.64  3.000
 G8R  H33  C14  H32  107.69  3.000
 G8R  H33  C14  H31  107.47  3.000
 G8R  H32  C14  H31  107.68  3.000
 G8R  H33  C14  C13  110.65  3.000
 G8R  H32  C14  C13  110.78  3.000
 G8R  H31  C14  C13  112.38  3.000
 G8R  C5   S8   O10  108.53  3.000
 G8R  C5   S8   O9   107.64  3.000
 G8R  O10  S8   O9   119.11  3.000
 G8R  O9   S8   N11  107.22  3.000
 G8R  C5   S8   N11  106.44  3.000
 G8R  O10  S8   N11  107.25  3.000
 G8R  C4   C5   C6   121.53  3.000
 G8R  C6   C5   S8   119.52  3.000
 G8R  C4   C5   S8   118.88  3.000
 G8R  H34  C6   C7   119.23  3.000
 G8R  H34  C6   C5   120.47  3.000
 G8R  C7   C6   C5   120.30  3.000
 G8R  H35  C7   C2   119.94  3.000
 G8R  H35  C7   C6   120.46  3.000
 G8R  C2   C7   C6   119.59  3.000
 G8R  C3   C2   N52  115.71  3.000
 G8R  N52  C2   C7   125.47  3.000
 G8R  C3   C2   C7   118.82  3.000
 G8R  C53  N52  C2   110.66  3.000
 G8R  H36  C4   C3   120.95  3.000
 G8R  H36  C4   C5   121.65  3.000
 G8R  C3   C4   C5   117.41  3.000
 G8R  S51  C3   C4   128.29  3.000
 G8R  C4   C3   C2   122.36  3.000
 G8R  S51  C3   C2   109.35  3.000
 G8R  C53  S51  C3    88.10  3.000
 G8R  N54  C53  S51  119.19  3.000
 G8R  N54  C53  N52  124.63  3.000
 G8R  S51  C53  N52  116.18  3.000
 G8R  H37  N54  C55  119.18  3.000
 G8R  H37  N54  C53  116.61  3.000
 G8R  C55  N54  C53  123.17  3.000
 G8R  H38  C55  C56  117.13  3.000
 G8R  H38  C55  C57  117.10  3.000
 G8R  C56  C55  C57   59.86  3.000
 G8R  H38  C55  N54  115.27  3.000
 G8R  C56  C55  N54  117.73  3.000
 G8R  C57  C55  N54  118.59  3.000
 G8R  H40  C57  H39  114.82  3.000
 G8R  H40  C57  C56  117.53  3.000
 G8R  H39  C57  C56  118.92  3.000
 G8R  H40  C57  C55  117.60  3.000
 G8R  H39  C57  C55  117.32  3.000
 G8R  C56  C57  C55   59.71  3.000
 G8R  H42  C56  H41  114.73  3.000
 G8R  H42  C56  C57  118.87  3.000
 G8R  H41  C56  C57  117.59  3.000
 G8R  H42  C56  C55  117.27  3.000
 G8R  H41  C56  C55  117.32  3.000
 G8R  C57  C56  C55   60.43  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
 G8R  CONST_01  C33  C38  C37  C36     0.00   0.0  0
 G8R  CONST_02  C33  C34  C35  C36     0.00   0.0  0
 G8R  CONST_03  C38  C37  C36  C35     0.00   0.0  0
 G8R  CONST_04  C38  C33  C34  C35     0.00   0.0  0
 G8R  CONST_05  C37  C36  C35  C34     0.00   0.0  0
 G8R  CONST_06  C37  C38  C33  C34     0.00   0.0  0
 G8R  CONST_07  S51  C3   C4   C5    180.00   0.0  0
 G8R  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 G8R  CONST_09  C2   C7   C6   C5      0.00   0.0  0
 G8R  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 G8R  CONST_11  C3   C2   C7   C6      0.00   0.0  0
 G8R  CONST_12  N52  C2   C7   C6    180.00   0.0  0
 G8R  CONST_13  S51  C3   C2   C7    180.00   0.0  0
 G8R  CONST_14  C4   C3   C2   C7      0.00   0.0  0
 G8R  CONST_15  C53  N52  C2   C7    180.00   0.0  0
 G8R  CONST_16  C4   C5   C6   C7      0.00   0.0  0
 G8R  CONST_17  C53  S51  C3   C2      0.00   0.0  0
 G8R  CONST_18  S51  C53  N52  C2      0.00   0.0  0
 G8R  CONST_19  C3   S51  C53  N52     0.00   0.0  0
 G8R  CONST_20  S51  C3   C2   N52     0.00   0.0  0
 G8R  CONST_21  C4   C3   C2   N52   180.00   0.0  0
 G8R  CONST_22  C53  S51  C3   C4    180.00   0.0  0
 G8R  CONST_23  C53  N52  C2   C3      0.00   0.0  0
 G8R  CONST_24  C32  C38  C37  C36   180.00   0.0  0
 G8R  CONST_25  C32  C38  C33  C34   180.00   0.0  0
 G8R  CONST_26  C3   C4   C5   S8    180.00   0.0  0
 G8R  CONST_27  C7   C6   C5   S8    180.00   0.0  0
 G8R  CONST_28  N54  C53  N52  C2    180.00   0.0  0
 G8R  CONST_29  N54  C53  S51  C3    180.00   0.0  0
 G8R  CONST_30  C55  N54  C53  N52   180.00   0.0  0
 G8R  CONST_31  C55  N54  C53  S51     0.00   0.0  0
 G8R  CONST_32  H3   C34  C35  C36   180.00   0.0  0
 G8R  CONST_33  H4   C37  C36  C35   180.00   0.0  0
 G8R  CONST_34  H5   C33  C34  C35   180.00   0.0  0
 G8R  CONST_35  H1   C36  C35  C34   180.00   0.0  0
 G8R  CONST_36  H2   C35  C36  C37   180.00   0.0  0
 G8R  CONST_37  H5   C33  C38  C37   180.00   0.0  0
 G8R  CONST_38  H1   C36  C37  C38   180.00   0.0  0
 G8R  CONST_39  H3   C34  C33  C38   180.00   0.0  0
 G8R  CONST_40  H4   C37  C38  C33   180.00   0.0  0
 G8R  CONST_41  H2   C35  C34  C33   180.00   0.0  0
 G8R  CONST_42  H35  C7   C6   C5    180.00   0.0  0
 G8R  CONST_43  H36  C4   C5   C6    180.00   0.0  0
 G8R  CONST_44  H36  C4   C3   C2    180.00   0.0  0
 G8R  CONST_45  H34  C6   C7   C2    180.00   0.0  0
 G8R  CONST_46  H35  C7   C2   N52     0.00   0.0  0
 G8R  CONST_47  H34  C6   C5   C4    180.00   0.0  0
 G8R  CONST_48  H35  C7   C2   C3    180.00   0.0  0
 G8R  CONST_49  H36  C4   C3   S51     0.00   0.0  0
 G8R  CONST_50  H37  N54  C53  N52     0.00   0.0  0
 G8R  CONST_51  H37  N54  C53  S51   180.00   0.0  0
 G8R  Var_01    C28  O29  C30  C31   -16.42  30.0  1
 G8R  Var_02    C57  C55  N54  C53   -71.06  30.0  1
 G8R  Var_03    C56  C55  N54  C53  -139.99  30.0  1
 G8R  Var_04    C56  C57  C55  N54  -107.24  30.0  1
 G8R  Var_05    H13  C30  O29  C28  -140.02  30.0  1
 G8R  Var_06    H14  C30  O29  C28   102.49  30.0  1
 G8R  Var_07    H41  C56  C57  C55   107.40  30.0  1
 G8R  Var_08    H42  C56  C57  C55  -106.79  30.0  1
 G8R  Var_09    H39  C57  C56  C55   106.52  30.0  1
 G8R  Var_10    H40  C57  C56  C55  -107.49  30.0  1
 G8R  Var_11    H38  C55  C56  C57  -107.12  30.0  1
 G8R  Var_12    C19  C32  C38  C37   -82.20  30.0  2
 G8R  Var_13    C19  C32  C38  C33    95.47  30.0  2
 G8R  Var_14    C4   C5   S8   N11    83.61  30.0  2
 G8R  Var_15    C6   C5   S8   N11   -93.36  30.0  2
 G8R  Var_16    C4   C5   S8   O9   -161.70  30.0  2
 G8R  Var_17    C6   C5   S8   O9     21.33  30.0  2
 G8R  Var_18    C4   C5   S8   O10   -31.54  30.0  2
 G8R  Var_19    C6   C5   S8   O10   151.49  30.0  2
 G8R  Var_20    H6   C32  C38  C37   156.37  30.0  2
 G8R  Var_21    H7   C32  C38  C37    38.83  30.0  2
 G8R  Var_22    H6   C32  C38  C33   -25.96  30.0  2
 G8R  Var_23    H7   C32  C38  C33  -143.50  30.0  2
 G8R  Var_24    H38  C55  N54  C53    75.14  30.0  1
 G8R  Var_25    H39  C57  C55  N54   143.57  30.0  1
 G8R  Var_26    H40  C57  C55  N54     0.13  30.0  1
 G8R  Var_27    H41  C56  C55  N54     0.83  30.0  1
 G8R  Var_28    H42  C56  C55  N54  -141.94  30.0  1
 G8R  Var_29    H37  N54  C55  C57   121.00  30.0  3
 G8R  Var_30    H37  N54  C55  C56    52.07  30.0  3
 G8R  Var_31    C24  O23  C21  N20   178.91  30.0  2
 G8R  Var_32    O22  C21  O23  C24    -2.16  30.0  3
 G8R  Var_33    C5   S8   N11  C16    67.76  30.0  3
 G8R  Var_34    C5   S8   N11  C12   -75.05  30.0  3
 G8R  Var_35    O22  C21  N20  C19     3.57  30.0  1
 G8R  Var_36    O23  C21  N20  C19  -177.52  30.0  1
 G8R  Var_37    C12  N11  C16  C17   -94.08  30.0  2
 G8R  Var_38    S8   N11  C16  C17   122.79  30.0  2
 G8R  Var_39    C13  C12  N11  C16    80.87  30.0  3
 G8R  Var_40    O10  S8   N11  C16  -176.23  30.0  3
 G8R  Var_41    O9   S8   N11  C16   -47.21  30.0  3
 G8R  Var_42    C15  C13  C12  N11   177.94  30.0  3
 G8R  Var_43    C14  C13  C12  N11    55.33  30.0  3
 G8R  Var_44    O10  S8   N11  C12    40.96  30.0  3
 G8R  Var_45    O9   S8   N11  C12   169.98  30.0  3
 G8R  Var_46    S8   N11  C12  C13  -135.96  30.0  3
 G8R  Var_47    H9   N20  C21  O23    -3.57  30.0  2
 G8R  Var_48    H9   N20  C21  O22   177.52  30.0  2
 G8R  Var_49    H25  C12  N11  C16   -42.54  30.0  3
 G8R  Var_50    H26  C12  N11  C16  -159.19  30.0  3
 G8R  Var_51    H27  C13  C12  N11   -65.54  30.0  3
 G8R  Var_52    H28  C15  C13  C12    57.35  30.0  3
 G8R  Var_53    H29  C15  C13  C12   177.42  30.0  3
 G8R  Var_54    H30  C15  C13  C12   -62.95  30.0  3
 G8R  Var_55    H31  C14  C13  C12   -63.12  30.0  3
 G8R  Var_56    H32  C14  C13  C12    57.38  30.0  3
 G8R  Var_57    H33  C14  C13  C12   176.74  30.0  3
 G8R  Var_58    H23  C16  N11  C12    25.94  30.0  3
 G8R  Var_59    H24  C16  N11  C12   141.85  30.0  3
 G8R  Var_60    H31  C14  C13  C15   175.86  30.0  3
 G8R  Var_61    H32  C14  C13  C15   -63.64  30.0  3
 G8R  Var_62    H33  C14  C13  C15    55.72  30.0  3
 G8R  Var_63    H25  C12  C13  C15   -59.03  30.0  3
 G8R  Var_64    H26  C12  C13  C15    56.86  30.0  3
 G8R  Var_65    H28  C15  C13  C14  -179.52  30.0  3
 G8R  Var_66    H29  C15  C13  C14   -59.44  30.0  3
 G8R  Var_67    H30  C15  C13  C14    60.18  30.0  3
 G8R  Var_68    H25  C12  C13  C14   178.36  30.0  3
 G8R  Var_69    H26  C12  C13  C14   -65.75  30.0  3
 G8R  Var_70    H25  C12  N11  S8    100.64  30.0  3
 G8R  Var_71    H26  C12  N11  S8    -16.02  30.0  3
 G8R  Var_72    H23  C16  N11  S8   -117.19  30.0  3
 G8R  Var_73    H24  C16  N11  S8     -1.28  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
 G8R  chir_01  C19  N20  C17  C32  positiv
 G8R  chir_02  C24  O23  C25  C31  negativ
 G8R  chir_03  C31  C24  C27  C30  negativ
 G8R  chir_04  C27  C26  C28  C31  negativ
 G8R  chir_05  C28  O42  O29  C27  negativ
 G8R  chir_06  C41  O42  C25  C26  positiv
 G8R  chir_07  C17  C19  C16  O18  negativ
 G8R  chir_08  C55  C57  C56  N54  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
 G8R  plan-1  C36  0.020
 G8R  plan-1  C35  0.020
 G8R  plan-1  C34  0.020
 G8R  plan-1  C37  0.020
 G8R  plan-1  C38  0.020
 G8R  plan-1  C33  0.020
 G8R  plan-1  C32  0.020
 G8R  plan-1  H1   0.020
 G8R  plan-1  H2   0.020
 G8R  plan-1  H3   0.020
 G8R  plan-1  H4   0.020
 G8R  plan-1  H5   0.020
 G8R  plan-2  S8   0.020
 G8R  plan-2  C5   0.020
 G8R  plan-2  C6   0.020
 G8R  plan-2  C7   0.020
 G8R  plan-2  C2   0.020
 G8R  plan-2  N52  0.020
 G8R  plan-2  C4   0.020
 G8R  plan-2  C3   0.020
 G8R  plan-2  S51  0.020
 G8R  plan-2  C53  0.020
 G8R  plan-2  N54  0.020
 G8R  plan-2  H34  0.020
 G8R  plan-2  H35  0.020
 G8R  plan-2  H36  0.020
 G8R  plan-3  C53  0.020
 G8R  plan-3  N54  0.020
 G8R  plan-3  C55  0.020
 G8R  plan-3  H37  0.020
 G8R  plan-4  N20  0.020
 G8R  plan-4  C21  0.020
 G8R  plan-4  O23  0.020
 G8R  plan-4  O22  0.020

