# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 22:38:03 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2[nH]c(cc12)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]5CCNC5=O)[C@H](O)c6sc7ccccc7n6)C4(C)C
#
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
 4W8  4W8  "(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide"  ligand  78  43  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4W8
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
 4W8  C41  C  CR16  0  -0.255  -15.4698  16.6637  -0.6195
 4W8  C42  C  CR16  0  -0.265  -14.9902  15.9035  -1.6931
 4W8  C5   C  CR16  0  -0.259  -22.4566   8.3361   6.4419
 4W8  C40  C  CR16  0  -0.310  -15.0677  16.3996   0.6750
 4W8  C6   C  CR16  0  -0.332  -21.0855   8.2571   6.3779
 4W8  C4   C  CR16  0  -0.421  -23.2268   9.0171   5.4763
 4W8  C43  C  CR16  0  -0.271  -14.0961  14.8680  -1.4912
 4W8  C10  C  CR15  0  -0.405  -20.2813  10.0990   3.3668
 4W8  C11  C  CR56  0  -0.028  -21.2107   9.5800   4.3061
 4W8  C39  C  CR56  0   0.341  -14.1698  15.3555   0.9007
 4W8  C7   C  CR56  0   0.372  -20.4744   8.8945   5.2906
 4W8  C3   C  CR6   0   0.312  -22.6154   9.6413   4.4055
 4W8  C44  C  CR56  0  -0.239  -13.6908  14.6061  -0.1870
 4W8  C9   C  CR5   0   0.274  -19.0291   9.7246   3.7974
 4W8  C37  C  CR5   0   0.045  -12.8925  13.9674   2.0215
 4W8  C33  C  CR5   0   0.573  -13.1440  10.0634   7.0133
 4W8  C12  C  C     0   0.492  -17.6438   9.9554   3.3458
 4W8  C35  C  CH1   0   0.004  -12.2523  13.2745   3.1917
 4W8  C30  C  CH2   0  -0.467  -14.8712  11.6562   6.5951
 4W8  C31  C  CH2   0  -0.260  -15.2831  10.7161   7.7279
 4W8  C15  C  CH2   0  -0.289  -18.3560  11.1812   1.2648
 4W8  C28  C  CR15  0  -0.421  -13.7552  10.8876   5.8897
 4W8  C20  C  CR15  0  -0.188  -16.0109  10.8849   1.8550
 4W8  C16  C  CR15  0  -0.261  -17.5215  11.7257   0.1348
 4W8  C18  C  CR15  0  -0.277  -16.0767  11.5486   0.4965
 4W8  C46  C  CT    0   0.003  -16.6576  10.7872  -0.6600
 4W8  C47  C  CH3   0  -0.660  -16.2382  11.2865  -2.0240
 4W8  C48  C  CH3   0  -0.683  -16.8500   9.2903  -0.6148
 4W8  C1   C  CH3   0  -0.434  -24.6504  10.4314   3.4931
 4W8  C27  C  CH2   0  -0.446  -12.7295  11.7182   5.1387
 4W8  C25  C  CH1   0  -0.109  -13.3400  12.5373   4.0012
 4W8  N38  N  N     0  -0.383  -13.6947  14.9629   2.1296
 4W8  N8   N  NR15  0  -0.724  -19.1663   9.0005   4.9565
 4W8  N32  N  NR15  0  -0.632  -14.0450  10.0200   8.0099
 4W8  N14  N  NR5   0  -0.497  -17.3937  10.5922   2.1882
 4W8  N24  N  NH1   0  -0.645  -14.1143  11.6998   3.1134
 4W8  O13  O  O     0  -0.501  -16.7225   9.5535   4.0567
 4W8  O36  O  OH1   0  -0.652  -11.5924  14.2454   3.9585
 4W8  O23  O  O     0  -0.475  -16.1076  12.7615   3.3373
 4W8  S45  S  S2    0   0.223  -12.6039  13.3970   0.3997
 4W8  H1   H  HCR6  0   0.262  -16.1674  17.4687  -0.8088
 4W8  H2   H  HCR6  0   0.265  -15.3233  16.1285  -2.6976
 4W8  H3   H  HCR6  0   0.255  -22.9759   7.8610   7.2642
 4W8  H4   H  HCR6  0   0.265  -15.4384  16.9816   1.5087
 4W8  H5   H  HCR6  0   0.258  -20.5095   7.7329   7.1285
 4W8  H6   H  HCR6  0   0.273  -24.3012   9.0364   5.5973
 4W8  H7   H  HCR6  0   0.274  -13.7266  14.2826  -2.3225
 4W8  H8   H  HCR5  0   0.267  -20.5306  10.6826   2.4997
 4W8  H9   H  HCH1  0   0.246  -11.5475  12.5243   2.8059
 4W8  H10  H  HCH2  0   0.243  -14.4790  12.5886   7.0103
 4W8  H11  H  HCH2  0   0.256  -15.7056  11.9053   5.9435
 4W8  H12  H  HCH2  0   0.250  -15.6462  11.2461   8.6078
 4W8  H13  H  HCH2  0   0.233  -16.0653  10.0219   7.4048
 4W8  H14  H  HCH2  0   0.261  -18.9123  11.9941   1.7388
 4W8  H15  H  HCH2  0   0.256  -19.0732  10.4298   0.9262
 4W8  H16  H  HCR5  0   0.284  -14.2090  10.1645   5.1998
 4W8  H17  H  HCR5  0   0.284  -15.4211   9.9627   1.8343
 4W8  H18  H  HCR5  0   0.267  -17.8706  12.6360  -0.3372
 4W8  H19  H  HCR5  0   0.282  -15.3475  12.3232   0.2884
 4W8  H20  H  HCH3  0   0.230  -16.0968  12.3687  -2.0350
 4W8  H21  H  HCH3  0   0.230  -15.2976  10.8255  -2.3312
 4W8  H22  H  HCH3  0   0.231  -16.9908  11.0418  -2.7760
 4W8  H23  H  HCH3  0   0.239  -17.1659   8.9098   0.3555
 4W8  H24  H  HCH3  0   0.234  -17.6032   8.9870  -1.3443
 4W8  H25  H  HCH3  0   0.233  -15.9188   8.7845  -0.8771
 4W8  H26  H  HCH3  0   0.258  -24.9530  11.0138   2.6264
 4W8  H27  H  HCH3  0   0.228  -25.1418   9.4558   3.4518
 4W8  H28  H  HCH3  0   0.228  -24.9747  10.9505   4.3988
 4W8  H29  H  HCH2  0   0.244  -11.9563  11.0575   4.7341
 4W8  H30  H  HCH2  0   0.247  -12.2338  12.3981   5.8369
 4W8  H31  H  HCH1  0   0.275  -14.0177  13.2882   4.4105
 4W8  H32  H  HNR5  0   0.407  -18.3889   8.6261   5.4774
 4W8  H33  H  HNR5  0   0.393  -13.9207   9.4324   8.8197
 4W8  H34  H  HNH1  0   0.403  -13.6547  10.8942   2.7148
 4W8  H35  H  HOH1  0   0.464  -10.9011  13.8165   4.4730
 4W8  C22  C  C     0   0.570  -15.4238  11.8715   2.8626
 4W8  O34  O  O     0  -0.486  -12.0480   9.5281   7.0045
 4W8  O2   O  O2    0  -0.457  -23.2432  10.3159   3.4297

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
 4W8  C47  C46  single    1.512  0.020  1.512
 4W8  C42  C43  aromatic  1.383  0.020  1.383
 4W8  C42  C41  aromatic  1.400  0.020  1.400
 4W8  C43  C44  aromatic  1.391  0.020  1.391
 4W8  C46  C48  single    1.510  0.020  1.510
 4W8  C46  C16  single    1.503  0.020  1.503
 4W8  C46  C18  single    1.502  0.020  1.502
 4W8  C41  C40  aromatic  1.381  0.020  1.381
 4W8  C44  S45  aromatic  1.728  0.020  1.728
 4W8  C44  C39  aromatic  1.405  0.020  1.405
 4W8  C16  C18  single    1.500  0.020  1.500
 4W8  C16  C15  single    1.507  0.020  1.507
 4W8  S45  C37  aromatic  1.743  0.020  1.743
 4W8  C18  C20  single    1.513  0.020  1.513
 4W8  C40  C39  aromatic  1.395  0.020  1.395
 4W8  C39  N38  aromatic  1.375  0.020  1.375
 4W8  C15  N14  single    1.458  0.020  1.458
 4W8  C20  N14  single    1.452  0.020  1.452
 4W8  C20  C22  single    1.528  0.020  1.528
 4W8  C37  N38  aromatic  1.283  0.020  1.283
 4W8  C37  C35  single    1.503  0.020  1.503
 4W8  N14  C12  single    1.345  0.020  1.345
 4W8  C22  N24  single    1.344  0.020  1.344
 4W8  C22  O23  double    1.219  0.020  1.219
 4W8  C35  O36  single    1.402  0.020  1.402
 4W8  C35  C25  single    1.543  0.020  1.543
 4W8  N24  C25  single    1.445  0.020  1.445
 4W8  O2   C1   single    1.413  0.020  1.413
 4W8  O2   C3   single    1.342  0.020  1.342
 4W8  C10  C9   aromatic  1.376  0.020  1.376
 4W8  C10  C11  aromatic  1.420  0.020  1.420
 4W8  C12  C9   single    1.475  0.020  1.475
 4W8  C12  O13  double    1.231  0.020  1.231
 4W8  C9   N8   aromatic  1.374  0.020  1.374
 4W8  C25  C27  single    1.529  0.020  1.529
 4W8  C11  C3   aromatic  1.409  0.020  1.409
 4W8  C11  C7   aromatic  1.408  0.020  1.408
 4W8  C3   C4   aromatic  1.382  0.020  1.382
 4W8  N8   C7   aromatic  1.354  0.020  1.354
 4W8  C27  C28  single    1.519  0.020  1.519
 4W8  C7   C6   aromatic  1.401  0.020  1.401
 4W8  C4   C5   aromatic  1.410  0.020  1.410
 4W8  C28  C30  single    1.528  0.020  1.528
 4W8  C28  C33  single    1.522  0.020  1.522
 4W8  C6   C5   aromatic  1.375  0.020  1.375
 4W8  C30  C31  single    1.529  0.020  1.529
 4W8  O34  C33  double    1.220  0.020  1.220
 4W8  C33  N32  single    1.344  0.020  1.344
 4W8  C31  N32  single    1.448  0.020  1.448
 4W8  C41  H1   single    0.930  0.020  1.080
 4W8  C42  H2   single    0.930  0.020  1.080
 4W8  C5   H3   single    0.930  0.020  1.080
 4W8  C40  H4   single    0.930  0.020  1.080
 4W8  C6   H5   single    0.930  0.020  1.080
 4W8  C4   H6   single    0.930  0.020  1.080
 4W8  C43  H7   single    0.930  0.020  1.080
 4W8  C10  H8   single    0.930  0.020  1.080
 4W8  C35  H9   single    0.970  0.020  1.090
 4W8  C30  H10  single    0.970  0.020  1.090
 4W8  C30  H11  single    0.970  0.020  1.090
 4W8  C31  H12  single    0.970  0.020  1.090
 4W8  C31  H13  single    0.970  0.020  1.090
 4W8  C15  H14  single    0.970  0.020  1.090
 4W8  C15  H15  single    0.970  0.020  1.090
 4W8  C28  H16  single    0.970  0.020  1.090
 4W8  C20  H17  single    0.970  0.020  1.090
 4W8  C16  H18  single    0.970  0.020  1.090
 4W8  C18  H19  single    0.970  0.020  1.090
 4W8  C47  H20  single    0.970  0.020  1.090
 4W8  C47  H21  single    0.970  0.020  1.090
 4W8  C47  H22  single    0.970  0.020  1.090
 4W8  C48  H23  single    0.970  0.020  1.090
 4W8  C48  H24  single    0.970  0.020  1.090
 4W8  C48  H25  single    0.970  0.020  1.090
 4W8  C1   H26  single    0.970  0.020  1.090
 4W8  C1   H27  single    0.970  0.020  1.090
 4W8  C1   H28  single    0.970  0.020  1.090
 4W8  C27  H29  single    0.970  0.020  1.090
 4W8  C27  H30  single    0.970  0.020  1.090
 4W8  C25  H31  single    0.970  0.020  1.090
 4W8  N8   H32  single    0.860  0.020  1.020
 4W8  N32  H33  single    0.860  0.020  1.020
 4W8  N24  H34  single    0.860  0.020  1.020
 4W8  O36  H35  single    0.850  0.020  0.980

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
 4W8  H1   C41  C40  119.60  3.000
 4W8  H1   C41  C42  119.39  3.000
 4W8  C40  C41  C42  121.01  3.000
 4W8  H2   C42  C43  119.36  3.000
 4W8  H2   C42  C41  119.57  3.000
 4W8  C43  C42  C41  121.07  3.000
 4W8  H3   C5   C4   118.04  3.000
 4W8  H3   C5   C6   119.25  3.000
 4W8  C4   C5   C6   122.71  3.000
 4W8  H4   C40  C39  119.88  3.000
 4W8  H4   C40  C41  121.30  3.000
 4W8  C39  C40  C41  118.82  3.000
 4W8  H5   C6   C7   121.80  3.000
 4W8  H5   C6   C5   121.78  3.000
 4W8  C7   C6   C5   116.43  3.000
 4W8  H6   C4   C3   121.21  3.000
 4W8  H6   C4   C5   118.33  3.000
 4W8  C3   C4   C5   120.46  3.000
 4W8  H7   C43  C44  121.28  3.000
 4W8  H7   C43  C42  120.92  3.000
 4W8  C44  C43  C42  117.80  3.000
 4W8  H8   C10  C9   127.69  3.000
 4W8  H8   C10  C11  125.49  3.000
 4W8  C9   C10  C11  106.81  3.000
 4W8  C3   C11  C7   119.55  3.000
 4W8  C7   C11  C10  107.36  3.000
 4W8  C3   C11  C10  133.10  3.000
 4W8  N38  C39  C44  114.95  3.000
 4W8  N38  C39  C40  125.50  3.000
 4W8  C44  C39  C40  119.55  3.000
 4W8  N8   C7   C11  107.13  3.000
 4W8  N8   C7   C6   130.43  3.000
 4W8  C11  C7   C6   122.43  3.000
 4W8  O2   C3   C11  115.89  3.000
 4W8  C11  C3   C4   118.42  3.000
 4W8  O2   C3   C4   125.69  3.000
 4W8  S45  C44  C39  108.95  3.000
 4W8  C39  C44  C43  121.75  3.000
 4W8  S45  C44  C43  129.30  3.000
 4W8  N8   C9   C12  115.76  3.000
 4W8  N8   C9   C10  108.46  3.000
 4W8  C12  C9   C10  135.74  3.000
 4W8  S45  C37  N38  115.84  3.000
 4W8  N38  C37  C35  123.94  3.000
 4W8  S45  C37  C35  120.20  3.000
 4W8  O34  C33  N32  126.40  3.000
 4W8  N32  C33  C28  107.20  3.000
 4W8  O34  C33  C28  126.39  3.000
 4W8  O13  C12  N14  120.83  3.000
 4W8  O13  C12  C9   118.35  3.000
 4W8  N14  C12  C9   120.81  3.000
 4W8  H9   C35  O36  111.27  3.000
 4W8  H9   C35  C25  108.06  3.000
 4W8  O36  C35  C25  112.06  3.000
 4W8  H9   C35  C37  108.32  3.000
 4W8  C25  C35  C37  109.17  3.000
 4W8  O36  C35  C37  107.88  3.000
 4W8  H11  C30  H10  107.90  3.000
 4W8  H11  C30  C28  113.52  3.000
 4W8  H10  C30  C28  110.02  3.000
 4W8  H11  C30  C31  112.22  3.000
 4W8  H10  C30  C31  109.85  3.000
 4W8  C28  C30  C31  103.28  3.000
 4W8  H13  C31  H12  107.99  3.000
 4W8  H13  C31  N32  111.32  3.000
 4W8  H12  C31  N32  111.19  3.000
 4W8  H13  C31  C30  111.34  3.000
 4W8  H12  C31  C30  112.90  3.000
 4W8  N32  C31  C30  102.09  3.000
 4W8  H15  C15  H14  108.17  3.000
 4W8  H15  C15  N14  110.59  3.000
 4W8  H14  C15  N14  111.20  3.000
 4W8  H15  C15  C16  112.32  3.000
 4W8  H14  C15  C16  109.78  3.000
 4W8  N14  C15  C16  104.80  3.000
 4W8  H16  C28  C27  109.20  3.000
 4W8  H16  C28  C30  108.64  3.000
 4W8  C27  C28  C30  116.52  3.000
 4W8  H16  C28  C33  105.86  3.000
 4W8  C30  C28  C33  103.00  3.000
 4W8  C27  C28  C33  112.97  3.000
 4W8  H17  C20  N14  110.34  3.000
 4W8  H17  C20  C18  112.07  3.000
 4W8  N14  C20  C18  104.65  3.000
 4W8  H17  C20  C22  110.45  3.000
 4W8  N14  C20  C22  110.17  3.000
 4W8  C18  C20  C22  109.00  3.000
 4W8  H18  C16  C46  118.65  3.000
 4W8  H18  C16  C18  120.98  3.000
 4W8  C46  C16  C18   60.00  3.000
 4W8  H18  C16  C15  116.88  3.000
 4W8  C18  C16  C15  108.06  3.000
 4W8  C46  C16  C15  119.30  3.000
 4W8  H19  C18  C46  118.35  3.000
 4W8  H19  C18  C16  121.15  3.000
 4W8  C46  C18  C16   60.10  3.000
 4W8  H19  C18  C20  117.16  3.000
 4W8  C16  C18  C20  108.06  3.000
 4W8  C46  C18  C20  119.07  3.000
 4W8  C48  C46  C47  112.94  3.000
 4W8  C48  C46  C18  121.93  3.000
 4W8  C47  C46  C18  114.84  3.000
 4W8  C18  C46  C16   59.90  3.000
 4W8  C48  C46  C16  122.00  3.000
 4W8  C47  C46  C16  115.49  3.000
 4W8  H22  C47  H21  107.78  3.000
 4W8  H22  C47  H20  107.74  3.000
 4W8  H21  C47  H20  107.71  3.000
 4W8  H22  C47  C46  110.87  3.000
 4W8  H21  C47  C46  110.70  3.000
 4W8  H20  C47  C46  111.87  3.000
 4W8  H25  C48  H24  107.41  3.000
 4W8  H25  C48  H23  107.43  3.000
 4W8  H24  C48  H23  107.35  3.000
 4W8  H25  C48  C46  110.09  3.000
 4W8  H24  C48  C46  110.08  3.000
 4W8  H23  C48  C46  114.21  3.000
 4W8  H28  C1   H27  108.77  3.000
 4W8  H28  C1   H26  108.88  3.000
 4W8  H27  C1   H26  108.84  3.000
 4W8  H28  C1   O2   111.79  3.000
 4W8  H27  C1   O2   111.90  3.000
 4W8  H26  C1   O2   106.57  3.000
 4W8  H30  C27  H29  106.92  3.000
 4W8  H30  C27  C25  108.85  3.000
 4W8  H29  C27  C25  109.30  3.000
 4W8  H30  C27  C28  109.30  3.000
 4W8  H29  C27  C28  109.25  3.000
 4W8  C25  C27  C28  113.04  3.000
 4W8  H31  C25  N24  107.24  3.000
 4W8  H31  C25  C27  109.73  3.000
 4W8  N24  C25  C27  111.13  3.000
 4W8  H31  C25  C35  107.80  3.000
 4W8  C27  C25  C35  111.39  3.000
 4W8  N24  C25  C35  109.40  3.000
 4W8  C37  N38  C39  111.24  3.000
 4W8  H32  N8   C9   123.70  3.000
 4W8  H32  N8   C7   126.05  3.000
 4W8  C9   N8   C7   110.24  3.000
 4W8  H33  N32  C31  122.82  3.000
 4W8  H33  N32  C33  122.12  3.000
 4W8  C31  N32  C33  114.41  3.000
 4W8  C20  N14  C15  113.69  3.000
 4W8  C20  N14  C12  118.04  3.000
 4W8  C15  N14  C12  127.87  3.000
 4W8  H34  N24  C25  117.45  3.000
 4W8  H34  N24  C22  118.14  3.000
 4W8  C25  N24  C22  124.23  3.000
 4W8  H35  O36  C35  108.77  3.000
 4W8  C37  S45  C44   89.01  3.000
 4W8  O23  C22  N24  124.55  3.000
 4W8  O23  C22  C20  120.86  3.000
 4W8  N24  C22  C20  114.52  3.000
 4W8  C1   O2   C3   118.31  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
 4W8  CONST_01  C44  C43  C42  C41     0.00   0.0  0
 4W8  CONST_02  C44  C39  C40  C41     0.00   0.0  0
 4W8  CONST_03  N38  C39  C40  C41   180.00   0.0  0
 4W8  CONST_04  S45  C44  C43  C42   180.00   0.0  0
 4W8  CONST_05  C39  C44  C43  C42     0.00   0.0  0
 4W8  CONST_06  C39  C40  C41  C42     0.00   0.0  0
 4W8  CONST_07  C11  C3   C4   C5      0.00   0.0  0
 4W8  CONST_08  C11  C7   C6   C5      0.00   0.0  0
 4W8  CONST_09  N8   C7   C6   C5    180.00   0.0  0
 4W8  CONST_10  C43  C42  C41  C40     0.00   0.0  0
 4W8  CONST_11  C43  C44  C39  C40     0.00   0.0  0
 4W8  CONST_12  S45  C44  C39  C40   180.00   0.0  0
 4W8  CONST_13  C37  N38  C39  C40   180.00   0.0  0
 4W8  CONST_14  C10  C11  C7   C6    180.00   0.0  0
 4W8  CONST_15  C3   C11  C7   C6      0.00   0.0  0
 4W8  CONST_16  C9   N8   C7   C6    180.00   0.0  0
 4W8  CONST_17  C3   C4   C5   C6      0.00   0.0  0
 4W8  CONST_18  C10  C11  C3   C4    180.00   0.0  0
 4W8  CONST_19  C7   C11  C3   C4      0.00   0.0  0
 4W8  CONST_20  C7   C6   C5   C4      0.00   0.0  0
 4W8  CONST_21  C37  S45  C44  C43   180.00   0.0  0
 4W8  CONST_22  N38  C39  C44  C43   180.00   0.0  0
 4W8  CONST_23  C7   N8   C9   C10     0.00   0.0  0
 4W8  CONST_24  N8   C7   C11  C10     0.00   0.0  0
 4W8  CONST_25  N8   C9   C10  C11     0.00   0.0  0
 4W8  CONST_26  C9   N8   C7   C11     0.00   0.0  0
 4W8  CONST_27  C37  S45  C44  C39     0.00   0.0  0
 4W8  CONST_28  S45  C37  N38  C39     0.00   0.0  0
 4W8  CONST_29  C9   C10  C11  C7      0.00   0.0  0
 4W8  CONST_30  C9   C10  C11  C3    180.00   0.0  0
 4W8  CONST_31  N8   C7   C11  C3    180.00   0.0  0
 4W8  CONST_32  N38  C37  S45  C44     0.00   0.0  0
 4W8  CONST_33  C37  N38  C39  C44     0.00   0.0  0
 4W8  CONST_34  S45  C44  C39  N38     0.00   0.0  0
 4W8  CONST_35  C28  C33  N32  C31     0.00   0.0  0
 4W8  CONST_36  O2   C3   C4   C5    180.00   0.0  0
 4W8  CONST_37  O2   C3   C11  C10     0.00   0.0  0
 4W8  CONST_38  C12  C9   C10  C11   180.00   0.0  0
 4W8  CONST_39  C35  C37  N38  C39   180.00   0.0  0
 4W8  CONST_40  O2   C3   C11  C7    180.00   0.0  0
 4W8  CONST_41  C12  C9   N8   C7    180.00   0.0  0
 4W8  CONST_42  C35  C37  S45  C44   180.00   0.0  0
 4W8  CONST_43  C15  N14  C12  C9      0.00   0.0  0
 4W8  CONST_44  C20  N14  C12  C9    180.00   0.0  0
 4W8  CONST_45  O34  C33  N32  C31   180.00   0.0  0
 4W8  CONST_46  H7   C43  C42  C41   180.00   0.0  0
 4W8  CONST_47  H4   C40  C41  C42   180.00   0.0  0
 4W8  CONST_48  H2   C42  C41  C40   180.00   0.0  0
 4W8  CONST_49  H32  N8   C7   C6      0.00   0.0  0
 4W8  CONST_50  H6   C4   C5   C6    180.00   0.0  0
 4W8  CONST_51  H5   C6   C5   C4    180.00   0.0  0
 4W8  CONST_52  H1   C41  C42  C43   180.00   0.0  0
 4W8  CONST_53  H32  N8   C9   C10   180.00   0.0  0
 4W8  CONST_54  H6   C4   C3   C11   180.00   0.0  0
 4W8  CONST_55  H32  N8   C7   C11   180.00   0.0  0
 4W8  CONST_56  H5   C6   C7   C11   180.00   0.0  0
 4W8  CONST_57  H7   C43  C44  C39   180.00   0.0  0
 4W8  CONST_58  H1   C41  C40  C39   180.00   0.0  0
 4W8  CONST_59  H8   C10  C11  C7    180.00   0.0  0
 4W8  CONST_60  H3   C5   C6   C7    180.00   0.0  0
 4W8  CONST_61  H8   C10  C11  C3      0.00   0.0  0
 4W8  CONST_62  H3   C5   C4   C3    180.00   0.0  0
 4W8  CONST_63  H2   C42  C43  C44   180.00   0.0  0
 4W8  CONST_64  H4   C40  C39  C44   180.00   0.0  0
 4W8  CONST_65  H4   C40  C39  N38     0.00   0.0  0
 4W8  CONST_66  H8   C10  C9   N8    180.00   0.0  0
 4W8  CONST_67  H5   C6   C7   N8      0.00   0.0  0
 4W8  CONST_68  H7   C43  C44  S45     0.00   0.0  0
 4W8  CONST_69  H33  N32  C33  C28   180.00   0.0  0
 4W8  CONST_70  O13  C12  N14  C15   180.00   0.0  0
 4W8  CONST_71  O13  C12  N14  C20     0.00   0.0  0
 4W8  CONST_72  H33  N32  C33  O34     0.00   0.0  0
 4W8  CONST_73  C25  N24  C22  C20   180.00   0.0  0
 4W8  CONST_74  H34  N24  C22  C20     0.00   0.0  0
 4W8  CONST_75  O23  C22  N24  C25     0.00   0.0  0
 4W8  CONST_76  H34  N24  C22  O23   180.00   0.0  0
 4W8  Var_01    C30  C31  N32  C33   -20.05  30.0  1
 4W8  Var_02    C18  C46  C16  C15   -94.97  30.0  1
 4W8  Var_03    C20  C18  C16  C15     0.26  30.0  1
 4W8  Var_04    N32  C31  C30  C28    29.94  30.0  1
 4W8  Var_05    C16  C46  C18  C20    95.14  30.0  1
 4W8  Var_06    C16  C15  N14  C20     8.77  30.0  1
 4W8  Var_07    N14  C15  C16  C18    -5.18  30.0  1
 4W8  Var_08    N14  C15  C16  C46    59.99  30.0  1
 4W8  Var_09    N14  C12  C9   C10    -6.23  30.0  1
 4W8  Var_10    C16  C15  N14  C12  -178.77  30.0  1
 4W8  Var_11    C47  C46  C16  C15   159.87  30.0  1
 4W8  Var_12    C48  C46  C16  C15    16.04  30.0  1
 4W8  Var_13    C47  C46  C18  C20  -158.61  30.0  1
 4W8  Var_14    C48  C46  C18  C20   -15.99  30.0  1
 4W8  Var_15    C47  C46  C18  C16   106.25  30.0  1
 4W8  Var_16    C48  C46  C18  C16  -111.13  30.0  1
 4W8  Var_17    N14  C12  C9   N8    176.56  30.0  1
 4W8  Var_18    H12  C31  N32  C33  -140.70  30.0  1
 4W8  Var_19    H13  C31  N32  C33    98.84  30.0  1
 4W8  Var_20    H33  N32  C31  C30   169.08  30.0  1
 4W8  Var_21    H19  C18  C16  C15  -139.04  30.0  1
 4W8  Var_22    H12  C31  C30  C28   149.40  30.0  1
 4W8  Var_23    H13  C31  C30  C28   -88.93  30.0  1
 4W8  Var_24    H18  C16  C18  C20   138.89  30.0  1
 4W8  Var_25    H14  C15  N14  C20  -109.78  30.0  1
 4W8  Var_26    H15  C15  N14  C20   130.02  30.0  1
 4W8  Var_27    H19  C18  C46  C16  -111.58  30.0  1
 4W8  Var_28    H18  C16  C46  C18   111.22  30.0  1
 4W8  Var_29    H14  C15  C16  C18   114.33  30.0  1
 4W8  Var_30    H15  C15  C16  C18  -125.29  30.0  1
 4W8  Var_31    H14  C15  C16  C46   179.50  30.0  1
 4W8  Var_32    H15  C15  C16  C46   -60.12  30.0  1
 4W8  Var_33    H10  C30  C31  N32   -87.39  30.0  1
 4W8  Var_34    H11  C30  C31  N32   152.58  30.0  1
 4W8  Var_35    H18  C16  C15  N14  -145.74  30.0  1
 4W8  Var_36    C1   O2   C3   C4      1.17  30.0  1
 4W8  Var_37    O13  C12  C9   C10   173.58  30.0  1
 4W8  Var_38    C1   O2   C3   C11  -178.80  30.0  1
 4W8  Var_39    O13  C12  C9   N8     -3.62  30.0  1
 4W8  Var_40    H14  C15  N14  C12    62.69  30.0  1
 4W8  Var_41    H15  C15  N14  C12   -57.51  30.0  1
 4W8  Var_42    H20  C47  C46  C16    33.36  30.0  3
 4W8  Var_43    H21  C47  C46  C16   153.51  30.0  3
 4W8  Var_44    H22  C47  C46  C16   -86.93  30.0  3
 4W8  Var_45    H23  C48  C46  C16   -34.54  30.0  3
 4W8  Var_46    H24  C48  C46  C16    86.28  30.0  3
 4W8  Var_47    H25  C48  C46  C16  -155.49  30.0  3
 4W8  Var_48    H20  C47  C46  C18   -33.59  30.0  3
 4W8  Var_49    H21  C47  C46  C18    86.56  30.0  3
 4W8  Var_50    H22  C47  C46  C18  -153.87  30.0  3
 4W8  Var_51    H23  C48  C46  C18    37.55  30.0  3
 4W8  Var_52    H24  C48  C46  C18   158.38  30.0  3
 4W8  Var_53    H25  C48  C46  C18   -83.39  30.0  3
 4W8  Var_54    H18  C16  C46  C47     6.06  30.0  1
 4W8  Var_55    H19  C18  C46  C47    -5.33  30.0  1
 4W8  Var_56    H18  C16  C46  C48  -137.77  30.0  1
 4W8  Var_57    H19  C18  C46  C48   137.29  30.0  1
 4W8  Var_58    H26  C1   O2   C3    179.47  30.0  3
 4W8  Var_59    H27  C1   O2   C3    -61.67  30.0  3
 4W8  Var_60    H28  C1   O2   C3     60.62  30.0  3
 4W8  Var_61    H23  C48  C46  C47  -179.19  30.0  3
 4W8  Var_62    H24  C48  C46  C47   -58.37  30.0  3
 4W8  Var_63    H25  C48  C46  C47    59.86  30.0  3
 4W8  Var_64    H20  C47  C46  C48  -179.56  30.0  3
 4W8  Var_65    H21  C47  C46  C48   -59.42  30.0  3
 4W8  Var_66    H22  C47  C46  C48    60.15  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
 4W8  chir_01  C35  C37  O36  C25  negativ
 4W8  chir_02  C28  C27  C30  C33  positiv
 4W8  chir_03  C20  N14  C18  C22  negativ
 4W8  chir_06  C25  C35  N24  C27  negativ
 4W8  chir_07  C16  C46  C18  C15  both
 4W8  chir_08  C18  C20  C16  C46  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
 4W8  plan-1  C5   0.020
 4W8  plan-1  C6   0.020
 4W8  plan-1  C4   0.020
 4W8  plan-1  C10  0.020
 4W8  plan-1  C11  0.020
 4W8  plan-1  C7   0.020
 4W8  plan-1  C3   0.020
 4W8  plan-1  C9   0.020
 4W8  plan-1  C12  0.020
 4W8  plan-1  N8   0.020
 4W8  plan-1  H3   0.020
 4W8  plan-1  H5   0.020
 4W8  plan-1  H6   0.020
 4W8  plan-1  H8   0.020
 4W8  plan-1  H32  0.020
 4W8  plan-1  O2   0.020
 4W8  plan-2  C41  0.020
 4W8  plan-2  C42  0.020
 4W8  plan-2  C40  0.020
 4W8  plan-2  C43  0.020
 4W8  plan-2  C39  0.020
 4W8  plan-2  C44  0.020
 4W8  plan-2  C37  0.020
 4W8  plan-2  C35  0.020
 4W8  plan-2  N38  0.020
 4W8  plan-2  S45  0.020
 4W8  plan-2  H1   0.020
 4W8  plan-2  H2   0.020
 4W8  plan-2  H4   0.020
 4W8  plan-2  H7   0.020
 4W8  plan-3  C9   0.020
 4W8  plan-3  C12  0.020
 4W8  plan-3  C15  0.020
 4W8  plan-3  C20  0.020
 4W8  plan-3  N14  0.020
 4W8  plan-3  O13  0.020
 4W8  plan-4  C20  0.020
 4W8  plan-4  C25  0.020
 4W8  plan-4  N24  0.020
 4W8  plan-4  O23  0.020
 4W8  plan-4  H34  0.020
 4W8  plan-4  C22  0.020
 4W8  plan-5  C33  0.020
 4W8  plan-5  C31  0.020
 4W8  plan-5  C28  0.020
 4W8  plan-5  N32  0.020
 4W8  plan-5  H33  0.020
 4W8  plan-5  O34  0.020

