# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Aug 20 12:44:55 2020
#   Inital geometry file: a 379 line input string
#   Ligand name: (2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-{[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino}-3-methylbutanamide) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(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
 BAY  BAY  '(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-{[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino}-3-methylbutanamide) (non-preferred name)'  ligand  162  80  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BAY
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
 BAY  C1    C  CH3   0  -0.662   3.8874   5.2259  -6.5177
 BAY  C2    C  CH3   0  -0.645   4.0328   3.3410  -4.8672
 BAY  C3    C  CH3   0  -0.667   4.5191   2.9201  -7.3028
 BAY  C4    C  CT    0  -0.296   3.6979   3.7251  -6.3030
 BAY  S5    S  S     0   1.251   1.9200   3.4157  -6.6203
 BAY  O6    O  OS    0  -0.650   1.6257   3.8307  -7.9962
 BAY  O7    O  OS    0  -0.694   1.1382   4.0375  -5.5463
 BAY  C8    C  CH2   0  -0.607   1.6878   1.6267  -6.4953
 BAY  C9    C  CH1   0  -0.358   0.2213   1.2530  -6.2339
 BAY  C10   C  CH2   0  -0.562  -0.6768   1.5236  -7.4449
 BAY  C11   C  CR6   0   0.056  -2.1501   1.4362  -7.1360
 BAY  C12   C  CR16  0  -0.301  -2.7048   2.4400  -6.3777
 BAY  C13   C  CR16  0  -0.250  -4.0761   2.4712  -6.0700
 BAY  C14   C  CR16  0  -0.291  -4.9004   1.4802  -6.5242
 BAY  C15   C  CR66  0   0.310  -4.3805   0.4235  -7.3043
 BAY  C16   C  CR16  0  -0.373  -5.2291  -0.6051  -7.7803
 BAY  C17   C  CR16  0  -0.192  -4.7368  -1.6244  -8.5450
 BAY  C18   C  CR16  0  -0.324  -3.3645  -1.6584  -8.8658
 BAY  C19   C  CR16  0  -0.306  -2.5187  -0.6818  -8.4166
 BAY  C20   C  CR66  0   0.018  -2.9915   0.3918  -7.6200
 BAY  C21   C  C     0   0.611   0.2476  -0.2278  -5.8607
 BAY  O22   O  O     0  -0.587   0.2594  -1.1055  -6.7090
 BAY  N23   N  NH1   0  -0.583   0.3508  -0.4693  -4.5457
 BAY  C24   C  CH1   0  -0.164   0.5570  -1.7918  -4.0006
 BAY  C25   C  CH1   0  -0.260   2.0346  -2.2372  -4.1154
 BAY  C26   C  CH3   0  -0.655   3.0010  -1.3294  -3.3644
 BAY  C27   C  CH3   0  -0.664   2.2223  -3.6930  -3.7058
 BAY  C28   C  C     0   0.608   0.0772  -1.7628  -2.5531
 BAY  O29   O  O     0  -0.489   0.2703  -0.7855  -1.8501
 BAY  N30   N  NH1   0  -0.688  -0.5218  -2.8906  -2.1268
 BAY  C31   C  CH1   0  -0.048  -1.2076  -3.0023  -0.8555
 BAY  C32   C  CH2   0  -0.563  -2.7279  -2.8955  -1.0596
 BAY  C33   C  CR6   0   0.205  -3.0811  -1.5691  -1.6652
 BAY  C34   C  CR16  0  -0.331  -3.1722  -1.4167  -3.0460
 BAY  C35   C  CR16  0  -0.229  -3.3837  -0.1665  -3.6116
 BAY  C36   C  CR16  0  -0.250  -3.5283   0.9489  -2.7992
 BAY  C37   C  CR16  0  -0.216  -3.4604   0.8061  -1.4191
 BAY  C38   C  CR16  0  -0.353  -3.2308  -0.4425  -0.8607
 BAY  C39   C  CH1   0   0.016  -0.8216  -4.2931  -0.1241
 BAY  O40   O  OH1   0  -0.654  -1.2428  -5.4364  -0.8337
 BAY  C41   C  CH1   0   0.046   0.6712  -4.3807   0.2228
 BAY  O42   O  OH1   0  -0.536   0.9660  -5.5939   0.8766
 BAY  C43   C  CH1   0  -0.166   1.1918  -3.1716   1.0086
 BAY  C44   C  CH2   0  -0.508   2.7095  -3.2504   1.2378
 BAY  C45   C  CR6   0   0.113   3.1901  -2.0219   1.9530
 BAY  C46   C  CR16  0  -0.313   3.2765  -1.9959   3.3425
 BAY  C47   C  CR16  0  -0.255   3.6017  -0.8260   4.0142
 BAY  C48   C  CR16  0  -0.281   3.8669   0.3344   3.3011
 BAY  C49   C  CR16  0  -0.242   3.8047   0.3159   1.9135
 BAY  C50   C  CR16  0  -0.261   3.4629  -0.8527   1.2481
 BAY  N51   N  NH1   0  -0.626   0.4992  -3.0213   2.2722
 BAY  C52   C  C     0   0.543  -0.0259  -1.8577   2.6986
 BAY  O53   O  O     0  -0.495  -0.1384  -0.8656   1.9985
 BAY  C54   C  CH1   0  -0.158  -0.5342  -1.8670   4.1364
 BAY  C55   C  CH1   0  -0.199  -1.9910  -2.3824   4.2364
 BAY  C56   C  CH3   0  -0.654  -2.9555  -1.6230   3.3334
 BAY  C57   C  CH3   0  -0.708  -2.0938  -3.8861   4.0123
 BAY  N58   N  NH1   0  -0.639  -0.4113  -0.5184   4.6384
 BAY  C59   C  C     0   0.569  -0.3627  -0.2236   5.9441
 BAY  O60   O  O     0  -0.432  -0.3558  -1.0692   6.8262
 BAY  C61   C  CH1   0  -0.441  -0.3997   1.2696   6.2654
 BAY  C62   C  CH2   0  -0.627   0.5411   1.6363   7.4212
 BAY  C63   C  CR6   0   0.242   1.9689   1.8655   6.9907
 BAY  C64   C  CR16  0  -0.369   2.2631   3.0560   6.3693
 BAY  C65   C  CR16  0  -0.249   3.5722   3.3902   5.9804
 BAY  C66   C  CR16  0  -0.218   4.6006   2.5265   6.2325
 BAY  C67   C  CR66  0   0.064   4.3502   1.2839   6.8563
 BAY  C68   C  CR16  0  -0.246   5.4062   0.3743   7.1017
 BAY  C69   C  CR16  0  -0.293   5.1676  -0.8390   7.6841
 BAY  C70   C  CR16  0  -0.213   3.8522  -1.1959   8.0438
 BAY  C71   C  CR16  0  -0.316   2.8113  -0.3341   7.8264
 BAY  C72   C  CR66  0   0.013   3.0206   0.9347   7.2298
 BAY  C73   C  CH2   0  -0.588  -1.8727   1.5697   6.5764
 BAY  S74   S  S     0   1.201  -2.1984   3.3478   6.6528
 BAY  O75   O  OS    0  -0.604  -1.8865   3.8226   8.0055
 BAY  O76   O  OS    0  -0.584  -1.4880   3.9780   5.5348
 BAY  C77   C  CT    0  -0.241  -3.9993   3.5504   6.3853
 BAY  C78   C  CH3   0  -0.653  -4.2671   5.0431   6.5715
 BAY  C79   C  CH3   0  -0.650  -4.3557   3.1114   4.9705
 BAY  C80   C  CH3   0  -0.665  -4.7454   2.7296   7.4306
 BAY  H11   H  HCH3  0   0.277   3.2667   5.8168  -5.8449
 BAY  H12A  H  HCH3  0   0.258   4.9287   5.4713  -6.3069
 BAY  H13A  H  HCH3  0   0.264   3.6791   5.5238  -7.5444
 BAY  H21   H  HCH3  0   0.236   3.4302   3.8848  -4.1420
 BAY  H22   H  HCH3  0   0.253   3.9245   2.2725  -4.6828
 BAY  H23   H  HCH3  0   0.286   5.0787   3.5877  -4.6833
 BAY  H31A  H  HCH3  0   0.253   4.2692   3.1694  -8.3329
 BAY  H32   H  HCH3  0   0.276   5.5737   3.1527  -7.1511
 BAY  H33   H  HCH3  0   0.270   4.4059   1.8445  -7.1648
 BAY  H81   H  HCH2  0   0.281   2.3112   1.2855  -5.6670
 BAY  H82   H  HCH2  0   0.280   2.0626   1.1743  -7.4139
 BAY  H9    H  HCH1  0   0.298  -0.1309   1.8315  -5.3758
 BAY  H101  H  HCH2  0   0.229  -0.4796   2.5327  -7.8059
 BAY  H102  H  HCH2  0   0.271  -0.3824   0.8599  -8.2556
 BAY  H12   H  HCR6  0   0.245  -2.0695   3.2413  -6.0153
 BAY  H13   H  HCR6  0   0.259  -4.4729   3.2850  -5.4771
 BAY  H14   H  HCR6  0   0.223  -5.9588   1.4927  -6.2933
 BAY  H16   H  HCR6  0   0.229  -6.2823  -0.5669  -7.5284
 BAY  H17   H  HCR6  0   0.254  -5.3944  -2.4048  -8.9055
 BAY  H18   H  HCR6  0   0.256  -2.9768  -2.4673  -9.4715
 BAY  H19   H  HCR6  0   0.260  -1.4710  -0.7430  -8.6706
 BAY  HN2   H  HNH1  0   0.393   0.3178   0.2980  -3.8914
 BAY  H24   H  HCH1  0   0.323  -0.0507  -2.4940  -4.5779
 BAY  H25   H  HCH1  0   0.238   2.2690  -2.1683  -5.1820
 BAY  H261  H  HCH3  0   0.221   4.0278  -1.5799  -3.6316
 BAY  H262  H  HCH3  0   0.257   2.8499  -0.2759  -3.6026
 BAY  H263  H  HCH3  0   0.199   2.9079  -1.4386  -2.2828
 BAY  H271  H  HCH3  0   0.231   2.0665  -3.8385  -2.6356
 BAY  H272  H  HCH3  0   0.232   1.5396  -4.3583  -4.2376
 BAY  H273  H  HCH3  0   0.243   3.2385  -4.0192  -3.9283
 BAY  HN3   H  HNH1  0   0.397  -0.7267  -3.5946  -2.8199
 BAY  H31   H  HCH1  0   0.286  -0.9014  -2.1511  -0.2486
 BAY  H321  H  HCH2  0   0.267  -3.0769  -3.7154  -1.6910
 BAY  H322  H  HCH2  0   0.231  -3.2169  -3.0166  -0.0892
 BAY  H34   H  HCR6  0   0.260  -3.0708  -2.2826  -3.6902
 BAY  H35   H  HCR6  0   0.242  -3.4352  -0.0635  -4.6874
 BAY  H36   H  HCR6  0   0.215  -3.7026   1.9221  -3.2389
 BAY  H37   H  HCR6  0   0.272  -3.5743   1.6701  -0.7767
 BAY  H38   H  HCR6  0   0.201  -3.1656  -0.5415   0.2173
 BAY  H39   H  HCH1  0   0.203  -1.3931  -4.2977   0.8124
 BAY  HO4   H  HOH1  0   0.427  -0.5643  -5.6928  -1.4668
 BAY  H41   H  HCH1  0   0.219   1.2409  -4.4042  -0.7141
 BAY  HO2   H  HOH1  0   0.445   0.2915  -5.7785   1.5387
 BAY  H43   H  HCH1  0   0.282   1.0004  -2.2694   0.4278
 BAY  H441  H  HCH2  0   0.286   2.9571  -4.1500   1.8052
 BAY  H442  H  HCH2  0   0.224   3.2003  -3.3460   0.2653
 BAY  H46   H  HCR6  0   0.243   3.0805  -2.8992   3.9086
 BAY  H47   H  HCR6  0   0.252   3.6450  -0.8205   5.0949
 BAY  H48   H  HCR6  0   0.251   4.1190   1.2472   3.8252
 BAY  H49   H  HCR6  0   0.251   4.0176   1.2148   1.3487
 BAY  H50   H  HCR6  0   0.259   3.4001  -0.8534   0.1653
 BAY  HN5   H  HNH1  0   0.371   0.6487  -3.7420   2.9624
 BAY  H54   H  HCH1  0   0.249   0.0968  -2.5216   4.7440
 BAY  H55   H  HCH1  0   0.273  -2.2844  -2.1950   5.2735
 BAY  H561  H  HCH3  0   0.170  -3.9838  -1.8912   3.5760
 BAY  H562  H  HCH3  0   0.234  -2.8639  -0.5420   3.4450
 BAY  H563  H  HCH3  0   0.240  -2.7996  -1.8605   2.2791
 BAY  H571  H  HCH3  0   0.246  -1.9091  -4.1647   2.9738
 BAY  H572  H  HCH3  0   0.230  -1.3908  -4.4378   4.6390
 BAY  H573  H  HCH3  0   0.245  -3.0974  -4.2332   4.2599
 BAY  HN8   H  HNH1  0   0.375  -0.3968   0.2239   3.9552
 BAY  H61   H  HCH1  0   0.312  -0.1186   1.8380   5.3756
 BAY  H621  H  HCH2  0   0.279   0.1966   2.5639   7.8766
 BAY  H622  H  HCH2  0   0.277   0.4571   0.8876   8.2081
 BAY  H64   H  HCR6  0   0.223   1.4633   3.7644   6.1814
 BAY  H65   H  HCR6  0   0.245   3.7618   4.3424   5.5022
 BAY  H66   H  HCR6  0   0.237   5.6151   2.7764   5.9461
 BAY  H68   H  HCR6  0   0.239   6.4118   0.6573   6.8141
 BAY  H69   H  HCR6  0   0.229   5.9825  -1.5277   7.8654
 BAY  H70   H  HCR6  0   0.265   3.6637  -2.1594   8.4996
 BAY  H71   H  HCR6  0   0.224   1.8113  -0.6460   8.0906
 BAY  H731  H  HCH2  0   0.319  -2.5078   1.1662   5.7852
 BAY  H732  H  HCH2  0   0.294  -2.1860   1.1336   7.5251
 BAY  H781  H  HCH3  0   0.239  -5.3268   5.2218   6.3882
 BAY  H782  H  HCH3  0   0.247  -4.0447   5.3775   7.5838
 BAY  H783  H  HCH3  0   0.234  -3.7027   5.6519   5.8659
 BAY  H791  H  HCH3  0   0.230  -3.8052   3.6683   4.2144
 BAY  H792  H  HCH3  0   0.265  -4.1913   2.0463   4.8092
 BAY  H793  H  HCH3  0   0.223  -5.4190   3.2955   4.8136
 BAY  H801  H  HCH3  0   0.264  -4.4690   3.0102   8.4458
 BAY  H802  H  HCH3  0   0.246  -5.8143   2.9140   7.3149
 BAY  H803  H  HCH3  0   0.246  -4.5910   1.6572   7.3087

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
 BAY  C1   C4    single    1.528  0.020  1.528
 BAY  C1   H11   single    0.970  0.020  1.090
 BAY  C1   H12A  single    0.970  0.020  1.090
 BAY  C1   H13A  single    0.970  0.020  1.090
 BAY  C2   C4    single    1.524  0.020  1.524
 BAY  C2   H21   single    0.970  0.020  1.090
 BAY  C2   H22   single    0.970  0.020  1.090
 BAY  C2   H23   single    0.970  0.020  1.090
 BAY  C3   C4    single    1.524  0.020  1.524
 BAY  C3   H31A  single    0.970  0.020  1.090
 BAY  C3   H32   single    0.970  0.020  1.090
 BAY  C3   H33   single    0.970  0.020  1.090
 BAY  C4   S5    single    1.832  0.020  1.832
 BAY  S5   O6    double    1.467  0.020  1.467
 BAY  S5   O7    double    1.467  0.020  1.467
 BAY  S5   C8    single    1.808  0.020  1.808
 BAY  C8   C9    single    1.536  0.020  1.536
 BAY  C8   H81   single    0.970  0.020  1.090
 BAY  C8   H82   single    0.970  0.020  1.090
 BAY  C9   C10   single    1.532  0.020  1.532
 BAY  C9   C21   single    1.527  0.020  1.527
 BAY  C9   H9    single    0.970  0.020  1.090
 BAY  C10  C11   single    1.508  0.020  1.508
 BAY  C10  H101  single    0.970  0.020  1.090
 BAY  C10  H102  single    0.970  0.020  1.090
 BAY  C11  C12   aromatic  1.375  0.020  1.375
 BAY  C11  C20   aromatic  1.426  0.020  1.426
 BAY  C12  C13   aromatic  1.406  0.020  1.406
 BAY  C12  H12   single    0.930  0.020  1.080
 BAY  C13  C14   aromatic  1.367  0.020  1.367
 BAY  C13  H13   single    0.930  0.020  1.080
 BAY  C14  C15   aromatic  1.413  0.020  1.413
 BAY  C14  H14   single    0.930  0.020  1.080
 BAY  C15  C16   aromatic  1.416  0.020  1.416
 BAY  C15  C20   aromatic  1.425  0.020  1.425
 BAY  C16  C17   aromatic  1.366  0.020  1.366
 BAY  C16  H16   single    0.930  0.020  1.080
 BAY  C17  C18   aromatic  1.410  0.020  1.410
 BAY  C17  H17   single    0.930  0.020  1.080
 BAY  C18  C19   aromatic  1.368  0.020  1.368
 BAY  C18  H18   single    0.930  0.020  1.080
 BAY  C19  C20   aromatic  1.418  0.020  1.418
 BAY  C19  H19   single    0.930  0.020  1.080
 BAY  C21  O22   double    1.221  0.020  1.221
 BAY  C21  N23   single    1.341  0.020  1.341
 BAY  N23  C24   single    1.445  0.020  1.445
 BAY  N23  HN2   single    0.860  0.020  1.020
 BAY  C24  C25   single    1.548  0.020  1.548
 BAY  C24  C28   single    1.525  0.020  1.525
 BAY  C24  H24   single    0.970  0.020  1.090
 BAY  C25  C26   single    1.524  0.020  1.524
 BAY  C25  C27   single    1.524  0.020  1.524
 BAY  C25  H25   single    0.970  0.020  1.090
 BAY  C26  H261  single    0.970  0.020  1.090
 BAY  C26  H262  single    0.970  0.020  1.090
 BAY  C26  H263  single    0.970  0.020  1.090
 BAY  C27  H271  single    0.970  0.020  1.090
 BAY  C27  H272  single    0.970  0.020  1.090
 BAY  C27  H273  single    0.970  0.020  1.090
 BAY  C28  O29   double    1.219  0.020  1.219
 BAY  C28  N30   single    1.346  0.020  1.346
 BAY  N30  C31   single    1.449  0.020  1.449
 BAY  N30  HN3   single    0.860  0.020  1.020
 BAY  C31  C32   single    1.538  0.020  1.538
 BAY  C31  C39   single    1.533  0.020  1.533
 BAY  C31  H31   single    0.970  0.020  1.090
 BAY  C32  C33   single    1.500  0.020  1.500
 BAY  C32  H321  single    0.970  0.020  1.090
 BAY  C32  H322  single    0.970  0.020  1.090
 BAY  C33  C34   aromatic  1.392  0.020  1.392
 BAY  C33  C38   aromatic  1.392  0.020  1.392
 BAY  C34  C35   aromatic  1.388  0.020  1.388
 BAY  C34  H34   single    0.930  0.020  1.080
 BAY  C35  C36   aromatic  1.387  0.020  1.387
 BAY  C35  H35   single    0.930  0.020  1.080
 BAY  C36  C37   aromatic  1.389  0.020  1.389
 BAY  C36  H36   single    0.930  0.020  1.080
 BAY  C37  C38   aromatic  1.387  0.020  1.387
 BAY  C37  H37   single    0.930  0.020  1.080
 BAY  C38  H38   single    0.930  0.020  1.080
 BAY  C39  O40   single    1.410  0.020  1.410
 BAY  C39  C41   single    1.535  0.020  1.535
 BAY  C39  H39   single    0.970  0.020  1.090
 BAY  O40  HO4   single    0.850  0.020  0.980
 BAY  C41  O42   single    1.409  0.020  1.409
 BAY  C41  C43   single    1.533  0.020  1.533
 BAY  C41  H41   single    0.970  0.020  1.090
 BAY  O42  HO2   single    0.850  0.020  0.980
 BAY  C43  C44   single    1.537  0.020  1.537
 BAY  C43  N51   single    1.449  0.020  1.449
 BAY  C43  H43   single    0.970  0.020  1.090
 BAY  C44  C45   single    1.501  0.020  1.501
 BAY  C44  H441  single    0.970  0.020  1.090
 BAY  C44  H442  single    0.970  0.020  1.090
 BAY  C45  C46   aromatic  1.392  0.020  1.392
 BAY  C45  C50   aromatic  1.392  0.020  1.392
 BAY  C46  C47   aromatic  1.388  0.020  1.388
 BAY  C46  H46   single    0.930  0.020  1.080
 BAY  C47  C48   aromatic  1.388  0.020  1.388
 BAY  C47  H47   single    0.930  0.020  1.080
 BAY  C48  C49   aromatic  1.389  0.020  1.389
 BAY  C48  H48   single    0.930  0.020  1.080
 BAY  C49  C50   aromatic  1.388  0.020  1.388
 BAY  C49  H49   single    0.930  0.020  1.080
 BAY  C50  H50   single    0.930  0.020  1.080
 BAY  N51  C52   single    1.346  0.020  1.346
 BAY  N51  HN5   single    0.860  0.020  1.020
 BAY  C52  O53   double    1.219  0.020  1.219
 BAY  C52  C54   single    1.525  0.020  1.525
 BAY  C54  C55   single    1.549  0.020  1.549
 BAY  C54  N58   single    1.444  0.020  1.444
 BAY  C54  H54   single    0.970  0.020  1.090
 BAY  C55  C56   single    1.524  0.020  1.524
 BAY  C55  C57   single    1.524  0.020  1.524
 BAY  C55  H55   single    0.970  0.020  1.090
 BAY  C56  H561  single    0.970  0.020  1.090
 BAY  C56  H562  single    0.970  0.020  1.090
 BAY  C56  H563  single    0.970  0.020  1.090
 BAY  C57  H571  single    0.970  0.020  1.090
 BAY  C57  H572  single    0.970  0.020  1.090
 BAY  C57  H573  single    0.970  0.020  1.090
 BAY  N58  C59   single    1.339  0.020  1.339
 BAY  N58  HN8   single    0.860  0.020  1.020
 BAY  C59  O60   double    1.222  0.020  1.222
 BAY  C59  C61   single    1.528  0.020  1.528
 BAY  C61  C62   single    1.535  0.020  1.535
 BAY  C61  C73   single    1.535  0.020  1.535
 BAY  C61  H61   single    0.970  0.020  1.090
 BAY  C62  C63   single    1.509  0.020  1.509
 BAY  C62  H621  single    0.970  0.020  1.090
 BAY  C62  H622  single    0.970  0.020  1.090
 BAY  C63  C64   aromatic  1.375  0.020  1.375
 BAY  C63  C72   aromatic  1.425  0.020  1.425
 BAY  C64  C65   aromatic  1.406  0.020  1.406
 BAY  C64  H64   single    0.930  0.020  1.080
 BAY  C65  C66   aromatic  1.366  0.020  1.366
 BAY  C65  H65   single    0.930  0.020  1.080
 BAY  C66  C67   aromatic  1.413  0.020  1.413
 BAY  C66  H66   single    0.930  0.020  1.080
 BAY  C67  C68   aromatic  1.415  0.020  1.415
 BAY  C67  C72   aromatic  1.424  0.020  1.424
 BAY  C68  C69   aromatic  1.367  0.020  1.367
 BAY  C68  H68   single    0.930  0.020  1.080
 BAY  C69  C70   aromatic  1.410  0.020  1.410
 BAY  C69  H69   single    0.930  0.020  1.080
 BAY  C70  C71   aromatic  1.369  0.020  1.369
 BAY  C70  H70   single    0.930  0.020  1.080
 BAY  C71  C72   aromatic  1.418  0.020  1.418
 BAY  C71  H71   single    0.930  0.020  1.080
 BAY  C73  S74   single    1.809  0.020  1.809
 BAY  C73  H731  single    0.970  0.020  1.090
 BAY  C73  H732  single    0.970  0.020  1.090
 BAY  S74  O75   double    1.467  0.020  1.467
 BAY  S74  O76   double    1.467  0.020  1.467
 BAY  S74  C77   single    1.832  0.020  1.832
 BAY  C77  C78   single    1.528  0.020  1.528
 BAY  C77  C79   single    1.524  0.020  1.524
 BAY  C77  C80   single    1.524  0.020  1.524
 BAY  C78  H781  single    0.970  0.020  1.090
 BAY  C78  H782  single    0.970  0.020  1.090
 BAY  C78  H783  single    0.970  0.020  1.090
 BAY  C79  H791  single    0.970  0.020  1.090
 BAY  C79  H792  single    0.970  0.020  1.090
 BAY  C79  H793  single    0.970  0.020  1.090
 BAY  C80  H801  single    0.970  0.020  1.090
 BAY  C80  H802  single    0.970  0.020  1.090
 BAY  C80  H803  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
 BAY  H13A  C1   H12A  107.66  3.000
 BAY  H13A  C1   H11   108.95  3.000
 BAY  H12A  C1   H11   107.62  3.000
 BAY  H13A  C1   C4    112.18  3.000
 BAY  H12A  C1   C4    108.20  3.000
 BAY  H11   C1   C4    112.04  3.000
 BAY  H23   C2   H22   106.78  3.000
 BAY  H23   C2   H21   107.80  3.000
 BAY  H22   C2   H21   108.79  3.000
 BAY  H23   C2   C4    108.23  3.000
 BAY  H22   C2   C4    112.63  3.000
 BAY  H21   C2   C4    112.35  3.000
 BAY  H33   C3   H32   107.05  3.000
 BAY  H33   C3   H31A  108.77  3.000
 BAY  H32   C3   H31A  107.74  3.000
 BAY  H33   C3   C4    112.46  3.000
 BAY  H32   C3   C4    108.49  3.000
 BAY  H31A  C3   C4    112.09  3.000
 BAY  S5    C4   C3    108.67  3.000
 BAY  S5    C4   C2    109.51  3.000
 BAY  C3    C4   C2    111.51  3.000
 BAY  S5    C4   C1    105.18  3.000
 BAY  C3    C4   C1    111.09  3.000
 BAY  C2    C4   C1    110.66  3.000
 BAY  C8    S5   O7    107.48  3.000
 BAY  C8    S5   O6    108.60  3.000
 BAY  O7    S5   O6    117.38  3.000
 BAY  C8    S5   C4    106.24  3.000
 BAY  O7    S5   C4    108.59  3.000
 BAY  O6    S5   C4    108.02  3.000
 BAY  H82   C8   H81   108.25  3.000
 BAY  H82   C8   C9    111.76  3.000
 BAY  H81   C8   C9    109.89  3.000
 BAY  H82   C8   S5    107.94  3.000
 BAY  H81   C8   S5    106.76  3.000
 BAY  C9    C8   S5    112.03  3.000
 BAY  H9    C9   C21   109.07  3.000
 BAY  H9    C9   C10   109.77  3.000
 BAY  C21   C9   C10   112.00  3.000
 BAY  H9    C9   C8    108.21  3.000
 BAY  C21   C9   C8    105.13  3.000
 BAY  C10   C9   C8    112.48  3.000
 BAY  H102  C10  H101  105.60  3.000
 BAY  H102  C10  C11   112.43  3.000
 BAY  H101  C10  C11   107.36  3.000
 BAY  H102  C10  C9    108.82  3.000
 BAY  H101  C10  C9    108.62  3.000
 BAY  C11   C10  C9    113.62  3.000
 BAY  C20   C11  C12   118.94  3.000
 BAY  C20   C11  C10   123.33  3.000
 BAY  C12   C11  C10   117.71  3.000
 BAY  H12   C12  C13   118.80  3.000
 BAY  H12   C12  C11   119.15  3.000
 BAY  C13   C12  C11   122.04  3.000
 BAY  H13   C13  C14   120.41  3.000
 BAY  H13   C13  C12   119.62  3.000
 BAY  C14   C13  C12   119.97  3.000
 BAY  H14   C14  C15   119.07  3.000
 BAY  H14   C14  C13   120.67  3.000
 BAY  C15   C14  C13   120.26  3.000
 BAY  C20   C15  C16   119.58  3.000
 BAY  C20   C15  C14   119.86  3.000
 BAY  C16   C15  C14   120.57  3.000
 BAY  H16   C16  C17   120.44  3.000
 BAY  H16   C16  C15   118.61  3.000
 BAY  C17   C16  C15   120.95  3.000
 BAY  H17   C17  C18   119.89  3.000
 BAY  H17   C17  C16   120.36  3.000
 BAY  C18   C17  C16   119.75  3.000
 BAY  H18   C18  C19   119.73  3.000
 BAY  H18   C18  C17   119.61  3.000
 BAY  C19   C18  C17   120.67  3.000
 BAY  H19   C19  C20   119.91  3.000
 BAY  H19   C19  C18   118.84  3.000
 BAY  C20   C19  C18   121.25  3.000
 BAY  C19   C20  C15   117.81  3.000
 BAY  C19   C20  C11   123.26  3.000
 BAY  C15   C20  C11   118.93  3.000
 BAY  N23   C21  O22   123.45  3.000
 BAY  N23   C21  C9    114.56  3.000
 BAY  O22   C21  C9    121.84  3.000
 BAY  HN2   N23  C24   117.13  3.000
 BAY  HN2   N23  C21   119.77  3.000
 BAY  C24   N23  C21   123.07  3.000
 BAY  H24   C24  C28   109.78  3.000
 BAY  H24   C24  C25   107.86  3.000
 BAY  C28   C24  C25   112.10  3.000
 BAY  H24   C24  N23   108.01  3.000
 BAY  C28   C24  N23   107.20  3.000
 BAY  C25   C24  N23   111.81  3.000
 BAY  H25   C25  C27   107.21  3.000
 BAY  H25   C25  C26   107.88  3.000
 BAY  C27   C25  C26   111.01  3.000
 BAY  H25   C25  C24   105.00  3.000
 BAY  C27   C25  C24   111.87  3.000
 BAY  C26   C25  C24   113.42  3.000
 BAY  H263  C26  H262  107.54  3.000
 BAY  H263  C26  H261  107.48  3.000
 BAY  H262  C26  H261  107.39  3.000
 BAY  H263  C26  C25   112.01  3.000
 BAY  H262  C26  C25   112.32  3.000
 BAY  H261  C26  C25   109.86  3.000
 BAY  H273  C27  H272  107.53  3.000
 BAY  H273  C27  H271  107.05  3.000
 BAY  H272  C27  H271  107.89  3.000
 BAY  H273  C27  C25   110.23  3.000
 BAY  H272  C27  C25   111.98  3.000
 BAY  H271  C27  C25   111.92  3.000
 BAY  N30   C28  O29   124.01  3.000
 BAY  N30   C28  C24   115.12  3.000
 BAY  O29   C28  C24   120.84  3.000
 BAY  HN3   N30  C31   116.93  3.000
 BAY  HN3   N30  C28   117.21  3.000
 BAY  C31   N30  C28   123.58  3.000
 BAY  H31   C31  C39   108.74  3.000
 BAY  H31   C31  C32   107.31  3.000
 BAY  C39   C31  C32   111.77  3.000
 BAY  H31   C31  N30   107.19  3.000
 BAY  C39   C31  N30   111.37  3.000
 BAY  C32   C31  N30   110.25  3.000
 BAY  H322  C32  H321  106.67  3.000
 BAY  H322  C32  C33   110.54  3.000
 BAY  H321  C32  C33   110.80  3.000
 BAY  H322  C32  C31   108.46  3.000
 BAY  H321  C32  C31   109.91  3.000
 BAY  C33   C32  C31   110.35  3.000
 BAY  C38   C33  C34   118.51  3.000
 BAY  C38   C33  C32   120.49  3.000
 BAY  C34   C33  C32   120.84  3.000
 BAY  H34   C34  C35   119.43  3.000
 BAY  H34   C34  C33   119.72  3.000
 BAY  C35   C34  C33   120.84  3.000
 BAY  H35   C35  C36   120.05  3.000
 BAY  H35   C35  C34   119.87  3.000
 BAY  C36   C35  C34   120.08  3.000
 BAY  H36   C36  C37   120.27  3.000
 BAY  H36   C36  C35   120.13  3.000
 BAY  C37   C36  C35   119.60  3.000
 BAY  H37   C37  C38   119.79  3.000
 BAY  H37   C37  C36   120.16  3.000
 BAY  C38   C37  C36   120.04  3.000
 BAY  H38   C38  C37   119.50  3.000
 BAY  H38   C38  C33   119.60  3.000
 BAY  C37   C38  C33   120.90  3.000
 BAY  H39   C39  C41   108.27  3.000
 BAY  H39   C39  O40   105.70  3.000
 BAY  C41   C39  O40   110.98  3.000
 BAY  H39   C39  C31   106.23  3.000
 BAY  C41   C39  C31   113.62  3.000
 BAY  O40   C39  C31   111.56  3.000
 BAY  HO4   O40  C39   109.66  3.000
 BAY  H41   C41  C43   106.16  3.000
 BAY  H41   C41  O42   105.62  3.000
 BAY  C43   C41  O42   111.72  3.000
 BAY  H41   C41  C39   108.26  3.000
 BAY  C43   C41  C39   113.65  3.000
 BAY  O42   C41  C39   110.94  3.000
 BAY  HO2   O42  C41   109.72  3.000
 BAY  H43   C43  N51   107.15  3.000
 BAY  H43   C43  C44   107.18  3.000
 BAY  N51   C43  C44   110.32  3.000
 BAY  H43   C43  C41   108.67  3.000
 BAY  N51   C43  C41   111.50  3.000
 BAY  C44   C43  C41   111.80  3.000
 BAY  H442  C44  H441  106.75  3.000
 BAY  H442  C44  C45   110.59  3.000
 BAY  H441  C44  C45   110.74  3.000
 BAY  H442  C44  C43   108.36  3.000
 BAY  H441  C44  C43   110.10  3.000
 BAY  C45   C44  C43   110.21  3.000
 BAY  C50   C45  C46   118.51  3.000
 BAY  C50   C45  C44   120.60  3.000
 BAY  C46   C45  C44   120.72  3.000
 BAY  H46   C46  C47   119.48  3.000
 BAY  H46   C46  C45   119.63  3.000
 BAY  C47   C46  C45   120.89  3.000
 BAY  H47   C47  C48   120.10  3.000
 BAY  H47   C47  C46   119.82  3.000
 BAY  C48   C47  C46   120.07  3.000
 BAY  H48   C48  C49   120.35  3.000
 BAY  H48   C48  C47   120.07  3.000
 BAY  C49   C48  C47   119.58  3.000
 BAY  H49   C49  C50   119.83  3.000
 BAY  H49   C49  C48   120.08  3.000
 BAY  C50   C49  C48   120.09  3.000
 BAY  H50   C50  C49   119.58  3.000
 BAY  H50   C50  C45   119.57  3.000
 BAY  C49   C50  C45   120.85  3.000
 BAY  HN5   N51  C52   117.29  3.000
 BAY  HN5   N51  C43   116.85  3.000
 BAY  C52   N51  C43   123.55  3.000
 BAY  C54   C52  O53   121.03  3.000
 BAY  C54   C52  N51   115.06  3.000
 BAY  O53   C52  N51   123.88  3.000
 BAY  H54   C54  N58   108.47  3.000
 BAY  H54   C54  C55   107.92  3.000
 BAY  N58   C54  C55   111.62  3.000
 BAY  H54   C54  C52   109.58  3.000
 BAY  N58   C54  C52   107.08  3.000
 BAY  C55   C54  C52   112.11  3.000
 BAY  H55   C55  C57   106.88  3.000
 BAY  H55   C55  C56   107.85  3.000
 BAY  C57   C55  C56   111.22  3.000
 BAY  H55   C55  C54   104.86  3.000
 BAY  C57   C55  C54   112.48  3.000
 BAY  C56   C55  C54   113.03  3.000
 BAY  H563  C56  H562  107.60  3.000
 BAY  H563  C56  H561  107.22  3.000
 BAY  H562  C56  H561  107.48  3.000
 BAY  H563  C56  C55   111.92  3.000
 BAY  H562  C56  C55   112.35  3.000
 BAY  H561  C56  C55   110.03  3.000
 BAY  H573  C57  H572  107.55  3.000
 BAY  H573  C57  H571  106.90  3.000
 BAY  H572  C57  H571  107.97  3.000
 BAY  H573  C57  C55   110.05  3.000
 BAY  H572  C57  C55   111.77  3.000
 BAY  H571  C57  C55   112.37  3.000
 BAY  HN8   N58  C59   119.85  3.000
 BAY  HN8   N58  C54   116.93  3.000
 BAY  C59   N58  C54   123.19  3.000
 BAY  C61   C59  O60   121.65  3.000
 BAY  C61   C59  N58   114.78  3.000
 BAY  O60   C59  N58   123.47  3.000
 BAY  H61   C61  C73   108.07  3.000
 BAY  H61   C61  C62   109.35  3.000
 BAY  C73   C61  C62   112.89  3.000
 BAY  H61   C61  C59   109.33  3.000
 BAY  C73   C61  C59   104.89  3.000
 BAY  C62   C61  C59   112.15  3.000
 BAY  H622  C62  H621  105.00  3.000
 BAY  H622  C62  C63   112.55  3.000
 BAY  H621  C62  C63   106.81  3.000
 BAY  H622  C62  C61   109.42  3.000
 BAY  H621  C62  C61   108.93  3.000
 BAY  C63   C62  C61   113.67  3.000
 BAY  C72   C63  C64   118.92  3.000
 BAY  C72   C63  C62   123.46  3.000
 BAY  C64   C63  C62   117.59  3.000
 BAY  H64   C64  C65   118.90  3.000
 BAY  H64   C64  C63   119.08  3.000
 BAY  C65   C64  C63   122.02  3.000
 BAY  H65   C65  C66   120.39  3.000
 BAY  H65   C65  C64   119.64  3.000
 BAY  C66   C65  C64   119.96  3.000
 BAY  H66   C66  C67   119.06  3.000
 BAY  H66   C66  C65   120.67  3.000
 BAY  C67   C66  C65   120.27  3.000
 BAY  C72   C67  C68   119.56  3.000
 BAY  C72   C67  C66   119.79  3.000
 BAY  C68   C67  C66   120.64  3.000
 BAY  H68   C68  C69   120.46  3.000
 BAY  H68   C68  C67   118.59  3.000
 BAY  C69   C68  C67   120.95  3.000
 BAY  H69   C69  C70   119.92  3.000
 BAY  H69   C69  C68   120.32  3.000
 BAY  C70   C69  C68   119.76  3.000
 BAY  H70   C70  C71   119.67  3.000
 BAY  H70   C70  C69   119.69  3.000
 BAY  C71   C70  C69   120.64  3.000
 BAY  H71   C71  C72   119.87  3.000
 BAY  H71   C71  C70   118.91  3.000
 BAY  C72   C71  C70   121.20  3.000
 BAY  C71   C72  C67   117.88  3.000
 BAY  C71   C72  C63   123.12  3.000
 BAY  C67   C72  C63   119.00  3.000
 BAY  H732  C73  H731  108.40  3.000
 BAY  H732  C73  S74   107.74  3.000
 BAY  H731  C73  S74   106.81  3.000
 BAY  H732  C73  C61   111.95  3.000
 BAY  H731  C73  C61   109.82  3.000
 BAY  S74   C73  C61   111.92  3.000
 BAY  C77   S74  O76   108.50  3.000
 BAY  C77   S74  O75   107.93  3.000
 BAY  O76   S74  O75   117.43  3.000
 BAY  C77   S74  C73   106.23  3.000
 BAY  O76   S74  C73   107.63  3.000
 BAY  O75   S74  C73   108.59  3.000
 BAY  C80   C77  C79   111.54  3.000
 BAY  C80   C77  C78   110.90  3.000
 BAY  C79   C77  C78   110.71  3.000
 BAY  C80   C77  S74   108.76  3.000
 BAY  C79   C77  S74   109.49  3.000
 BAY  C78   C77  S74   105.22  3.000
 BAY  H783  C78  H782  108.94  3.000
 BAY  H783  C78  H781  107.64  3.000
 BAY  H782  C78  H781  107.73  3.000
 BAY  H783  C78  C77   112.10  3.000
 BAY  H782  C78  C77   112.18  3.000
 BAY  H781  C78  C77   108.06  3.000
 BAY  H793  C79  H792  106.91  3.000
 BAY  H793  C79  H791  107.87  3.000
 BAY  H792  C79  H791  108.72  3.000
 BAY  H793  C79  C77   108.24  3.000
 BAY  H792  C79  C77   112.57  3.000
 BAY  H791  C79  C77   112.29  3.000
 BAY  H803  C80  H802  107.05  3.000
 BAY  H803  C80  H801  108.77  3.000
 BAY  H802  C80  H801  107.70  3.000
 BAY  H803  C80  C77   112.56  3.000
 BAY  H802  C80  C77   108.42  3.000
 BAY  H801  C80  C77   112.11  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
 BAY  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 BAY  CONST_02  C14   C15  C20  C11     0.00   0.0  0
 BAY  CONST_03  C16   C15  C20  C11   180.00   0.0  0
 BAY  CONST_04  C18   C19  C20  C11   180.00   0.0  0
 BAY  CONST_05  C15   C20  C11  C12     0.00   0.0  0
 BAY  CONST_06  C19   C20  C11  C12   180.00   0.0  0
 BAY  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 BAY  CONST_08  C20   C11  C12  C13     0.00   0.0  0
 BAY  CONST_09  C16   C15  C14  C13   180.00   0.0  0
 BAY  CONST_10  C20   C15  C14  C13     0.00   0.0  0
 BAY  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 BAY  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 BAY  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 BAY  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 BAY  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 BAY  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 BAY  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 BAY  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 BAY  CONST_19  C36   C35  C34  C33     0.00   0.0  0
 BAY  CONST_20  C36   C37  C38  C33     0.00   0.0  0
 BAY  CONST_21  C37   C38  C33  C34     0.00   0.0  0
 BAY  CONST_22  C37   C36  C35  C34     0.00   0.0  0
 BAY  CONST_23  C38   C33  C34  C35     0.00   0.0  0
 BAY  CONST_24  C38   C37  C36  C35     0.00   0.0  0
 BAY  CONST_25  C48   C47  C46  C45     0.00   0.0  0
 BAY  CONST_26  C48   C49  C50  C45     0.00   0.0  0
 BAY  CONST_27  C49   C50  C45  C46     0.00   0.0  0
 BAY  CONST_28  C49   C48  C47  C46     0.00   0.0  0
 BAY  CONST_29  C50   C45  C46  C47     0.00   0.0  0
 BAY  CONST_30  C50   C49  C48  C47     0.00   0.0  0
 BAY  CONST_31  C66   C65  C64  C63     0.00   0.0  0
 BAY  CONST_32  C66   C67  C72  C63     0.00   0.0  0
 BAY  CONST_33  C68   C67  C72  C63   180.00   0.0  0
 BAY  CONST_34  C70   C71  C72  C63   180.00   0.0  0
 BAY  CONST_35  C67   C72  C63  C64     0.00   0.0  0
 BAY  CONST_36  C71   C72  C63  C64   180.00   0.0  0
 BAY  CONST_37  C67   C66  C65  C64     0.00   0.0  0
 BAY  CONST_38  C72   C63  C64  C65     0.00   0.0  0
 BAY  CONST_39  C68   C67  C66  C65   180.00   0.0  0
 BAY  CONST_40  C72   C67  C66  C65     0.00   0.0  0
 BAY  CONST_41  C69   C68  C67  C66   180.00   0.0  0
 BAY  CONST_42  C71   C72  C67  C66   180.00   0.0  0
 BAY  CONST_43  C70   C69  C68  C67     0.00   0.0  0
 BAY  CONST_44  C70   C71  C72  C67     0.00   0.0  0
 BAY  CONST_45  C71   C72  C67  C68     0.00   0.0  0
 BAY  CONST_46  C71   C70  C69  C68     0.00   0.0  0
 BAY  CONST_47  C72   C67  C68  C69     0.00   0.0  0
 BAY  CONST_48  C72   C71  C70  C69     0.00   0.0  0
 BAY  CONST_49  C13   C12  C11  C10   180.00   0.0  0
 BAY  CONST_50  C15   C20  C11  C10   180.00   0.0  0
 BAY  CONST_51  C19   C20  C11  C10     0.00   0.0  0
 BAY  CONST_52  C35   C34  C33  C32   180.00   0.0  0
 BAY  CONST_53  C37   C38  C33  C32   180.00   0.0  0
 BAY  CONST_54  C47   C46  C45  C44   180.00   0.0  0
 BAY  CONST_55  C49   C50  C45  C44   180.00   0.0  0
 BAY  CONST_56  C65   C64  C63  C62   180.00   0.0  0
 BAY  CONST_57  C67   C72  C63  C62   180.00   0.0  0
 BAY  CONST_58  C71   C72  C63  C62     0.00   0.0  0
 BAY  CONST_59  H13   C13  C12  C11   180.00   0.0  0
 BAY  CONST_60  H19   C19  C20  C11     0.00   0.0  0
 BAY  CONST_61  H14   C14  C13  C12   180.00   0.0  0
 BAY  CONST_62  H12   C12  C13  C14   180.00   0.0  0
 BAY  CONST_63  H16   C16  C15  C14     0.00   0.0  0
 BAY  CONST_64  H17   C17  C16  C15   180.00   0.0  0
 BAY  CONST_65  H18   C18  C17  C16   180.00   0.0  0
 BAY  CONST_66  H35   C35  C34  C33   180.00   0.0  0
 BAY  CONST_67  H37   C37  C38  C33   180.00   0.0  0
 BAY  CONST_68  H38   C38  C33  C34   180.00   0.0  0
 BAY  CONST_69  H36   C36  C35  C34   180.00   0.0  0
 BAY  CONST_70  H34   C34  C35  C36   180.00   0.0  0
 BAY  CONST_71  H47   C47  C46  C45   180.00   0.0  0
 BAY  CONST_72  H49   C49  C50  C45   180.00   0.0  0
 BAY  CONST_73  H50   C50  C45  C46   180.00   0.0  0
 BAY  CONST_74  H48   C48  C47  C46   180.00   0.0  0
 BAY  CONST_75  H46   C46  C47  C48   180.00   0.0  0
 BAY  CONST_76  H65   C65  C64  C63   180.00   0.0  0
 BAY  CONST_77  H71   C71  C72  C63     0.00   0.0  0
 BAY  CONST_78  H66   C66  C65  C64   180.00   0.0  0
 BAY  CONST_79  H64   C64  C65  C66   180.00   0.0  0
 BAY  CONST_80  H68   C68  C67  C66     0.00   0.0  0
 BAY  CONST_81  H69   C69  C68  C67   180.00   0.0  0
 BAY  CONST_82  H70   C70  C69  C68   180.00   0.0  0
 BAY  CONST_83  C24   N23  C21  C9    180.00   0.0  0
 BAY  CONST_84  C24   N23  C21  O22     0.00   0.0  0
 BAY  CONST_85  C31   N30  C28  C24   180.00   0.0  0
 BAY  CONST_86  C31   N30  C28  O29     0.00   0.0  0
 BAY  CONST_87  O53   C52  N51  C43     0.00   0.0  0
 BAY  CONST_88  C54   C52  N51  C43   180.00   0.0  0
 BAY  CONST_89  O60   C59  N58  C54     0.00   0.0  0
 BAY  CONST_90  C61   C59  N58  C54   180.00   0.0  0
 BAY  CONST_91  HN2   N23  C21  C9      0.00   0.0  0
 BAY  CONST_92  HN3   N30  C28  C24     0.00   0.0  0
 BAY  CONST_93  HN5   N51  C52  O53   180.00   0.0  0
 BAY  CONST_94  HN8   N58  C59  O60   180.00   0.0  0
 BAY  Var_01    C12   C11  C10  C9     71.54  30.0  2
 BAY  Var_02    C34   C33  C32  C31    91.83  30.0  2
 BAY  Var_03    C46   C45  C44  C43    92.33  30.0  2
 BAY  Var_04    C64   C63  C62  C61    76.59  30.0  2
 BAY  Var_05    O6    S5   C4   C1     59.50  30.0  3
 BAY  Var_06    C9    C8   S5   C4    159.43  30.0  3
 BAY  Var_07    O75   S74  C73  C61   -85.24  30.0  3
 BAY  Var_08    C78   C77  S74  C73   175.35  30.0  3
 BAY  Var_09    H21   C2   C4   C1     57.69  30.0  3
 BAY  Var_10    H31A  C3   C4   C1    -57.49  30.0  3
 BAY  Var_11    H11   C1   C4   C2    -58.56  30.0  3
 BAY  Var_12    H261  C26  C25  C24  -169.50  30.0  3
 BAY  Var_13    H271  C27  C25  C24   -68.91  30.0  3
 BAY  Var_14    H561  C56  C55  C54  -169.36  30.0  3
 BAY  Var_15    H571  C57  C55  C54   -70.78  30.0  3
 BAY  Var_16    H781  C78  C77  S74   178.11  30.0  3
 BAY  Var_17    H791  C79  C77  S74   -57.73  30.0  3
 BAY  Var_18    H801  C80  C77  S74    56.97  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
 BAY  chir_01  C9   C8   C10  C21  negativ
 BAY  chir_02  C24  N23  C25  C28  negativ
 BAY  chir_03  C31  N30  C32  C39  negativ
 BAY  chir_04  C39  O40  C31  C41  positiv
 BAY  chir_05  C41  O42  C39  C43  negativ
 BAY  chir_06  C43  N51  C44  C41  negativ
 BAY  chir_07  C54  N58  C52  C55  positiv
 BAY  chir_08  C61  C59  C62  C73  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
 BAY  plan-1  C32  0.020
 BAY  plan-1  C33  0.020
 BAY  plan-1  C34  0.020
 BAY  plan-1  C35  0.020
 BAY  plan-1  C36  0.020
 BAY  plan-1  C37  0.020
 BAY  plan-1  C38  0.020
 BAY  plan-1  H34  0.020
 BAY  plan-1  H35  0.020
 BAY  plan-1  H36  0.020
 BAY  plan-1  H37  0.020
 BAY  plan-1  H38  0.020
 BAY  plan-2  C44  0.020
 BAY  plan-2  C45  0.020
 BAY  plan-2  C46  0.020
 BAY  plan-2  C47  0.020
 BAY  plan-2  C48  0.020
 BAY  plan-2  C49  0.020
 BAY  plan-2  C50  0.020
 BAY  plan-2  H46  0.020
 BAY  plan-2  H47  0.020
 BAY  plan-2  H48  0.020
 BAY  plan-2  H49  0.020
 BAY  plan-2  H50  0.020
 BAY  plan-3  C10  0.020
 BAY  plan-3  C11  0.020
 BAY  plan-3  C12  0.020
 BAY  plan-3  C13  0.020
 BAY  plan-3  C14  0.020
 BAY  plan-3  C15  0.020
 BAY  plan-3  C16  0.020
 BAY  plan-3  C17  0.020
 BAY  plan-3  C18  0.020
 BAY  plan-3  C19  0.020
 BAY  plan-3  C20  0.020
 BAY  plan-3  H12  0.020
 BAY  plan-3  H13  0.020
 BAY  plan-3  H14  0.020
 BAY  plan-3  H16  0.020
 BAY  plan-3  H17  0.020
 BAY  plan-3  H18  0.020
 BAY  plan-3  H19  0.020
 BAY  plan-4  C62  0.020
 BAY  plan-4  C63  0.020
 BAY  plan-4  C64  0.020
 BAY  plan-4  C65  0.020
 BAY  plan-4  C66  0.020
 BAY  plan-4  C67  0.020
 BAY  plan-4  C68  0.020
 BAY  plan-4  C69  0.020
 BAY  plan-4  C70  0.020
 BAY  plan-4  C71  0.020
 BAY  plan-4  C72  0.020
 BAY  plan-4  H64  0.020
 BAY  plan-4  H65  0.020
 BAY  plan-4  H66  0.020
 BAY  plan-4  H68  0.020
 BAY  plan-4  H69  0.020
 BAY  plan-4  H70  0.020
 BAY  plan-4  H71  0.020
 BAY  plan-5  C9   0.020
 BAY  plan-5  C21  0.020
 BAY  plan-5  O22  0.020
 BAY  plan-5  N23  0.020
 BAY  plan-5  C24  0.020
 BAY  plan-5  HN2  0.020
 BAY  plan-6  C24  0.020
 BAY  plan-6  C28  0.020
 BAY  plan-6  O29  0.020
 BAY  plan-6  N30  0.020
 BAY  plan-6  C31  0.020
 BAY  plan-6  HN3  0.020
 BAY  plan-7  C43  0.020
 BAY  plan-7  N51  0.020
 BAY  plan-7  C52  0.020
 BAY  plan-7  O53  0.020
 BAY  plan-7  C54  0.020
 BAY  plan-7  HN5  0.020
 BAY  plan-8  C54  0.020
 BAY  plan-8  N58  0.020
 BAY  plan-8  C59  0.020
 BAY  plan-8  O60  0.020
 BAY  plan-8  C61  0.020
 BAY  plan-8  HN8  0.020

