# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 09:49:18 2020
#   Inital geometry file: a 202 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC4(CC4)c5cccc(c5)C(C)C)c3
#
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
 0BI  0BI  'None                     '  ligand  87  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0BI
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
 0BI  N1    N  NH1   0  -0.644    1.2488  -0.2996   0.4431
 0BI  C3    C  CH1   0  -0.082   -0.1263  -0.7147   0.6337
 0BI  C5    C  CH2   0  -0.586   -0.1607  -2.0837   1.3261
 0BI  C8    C  CR6   0   0.190    0.2956  -3.2063   0.4359
 0BI  C9    C  CR16  0  -0.400    1.6207  -3.6274   0.4510
 0BI  C11   C  CR6   0   0.366    2.0476  -4.6751  -0.3624
 0BI  C12   C  CR16  0  -0.357    1.1356  -5.3151  -1.1944
 0BI  C14   C  CR16  0  -0.232   -0.1884  -4.8995  -1.2089
 0BI  C16   C  CR16  0  -0.331   -0.6079  -3.8474  -0.4078
 0BI  O18   O  O2    0  -0.507    3.3347  -5.1176  -0.3639
 0BI  C19   C  CH2   0  -0.179    4.3381  -4.1653  -0.7170
 0BI  C22   C  CH2   0  -0.474    5.0511  -3.5596   0.4808
 0BI  C25   C  CH2   0  -0.470    5.9553  -2.4088   0.0428
 0BI  C28   C  CH2   0  -0.316    6.2373  -1.4038   1.1719
 0BI  N31   N  NH1   0  -0.683    6.4091  -0.0417   0.7229
 0BI  C33   C  CR6   0   0.403    5.4070   0.6353   0.0782
 0BI  C34   C  CR16  0  -0.388    4.0756   0.1941   0.0939
 0BI  C36   C  CR6   0  -0.002    3.0823   0.8993  -0.5787
 0BI  C37   C  CR16  0  -0.378    3.3964   2.0578  -1.2782
 0BI  C39   C  CR6   0   0.118    4.7077   2.5219  -1.2865
 0BI  C40   C  CR16  0  -0.390    5.6953   1.8186  -0.6170
 0BI  C42   C  CH2   0  -0.211    5.0498   3.8012  -1.9942
 0BI  O45   O  O2    0  -0.482    5.0485   4.8472  -1.0502
 0BI  C46   C  CH3   0  -0.398    5.3644   6.0869  -1.6329
 0BI  C50   C  C     0   0.532    1.6610   0.4263  -0.6146
 0BI  O51   O  O     0  -0.486    0.9321   0.7001  -1.5582
 0BI  C52   C  CH1   0  -0.002   -0.9020   0.3727   1.3972
 0BI  O54   O  OH1   0  -0.666   -0.3684   0.5879   2.6878
 0BI  C56   C  CH2   0  -0.299   -2.4007   0.1127   1.4335
 0BI  N59   N  NH1   0  -0.624   -3.1079   1.2792   1.9268
 0BI  C61   C  CT    0   0.086   -4.5336   1.1286   1.9368
 0BI  C62   C  CH2   0  -0.492   -5.1451   0.1225   2.8842
 0BI  C65   C  CH2   0  -0.494   -5.2629   1.5860   3.1694
 0BI  C68   C  CR6   0   0.188   -5.1829   1.3937   0.6124
 0BI  C69   C  CR16  0  -0.452   -6.5061   1.0299   0.3527
 0BI  C71   C  CR6   0   0.202   -7.1290   1.3083  -0.8584
 0BI  C72   C  CR16  0  -0.338   -6.3982   1.9666  -1.8470
 0BI  C74   C  CR16  0  -0.221   -5.0833   2.3330  -1.6098
 0BI  C76   C  CR16  0  -0.334   -4.4776   2.0529  -0.3914
 0BI  C78   C  CH1   0  -0.326   -8.5593   0.8815  -1.0981
 0BI  C80   C  CH3   0  -0.647   -9.4488   2.0609  -1.4876
 0BI  C84   C  CH3   0  -0.642   -8.6289  -0.2300  -2.1463
 0BI  HN1   H  HNH1  0   0.398    1.8365  -0.3174   1.2621
 0BI  H3    H  HCH1  0   0.267   -0.5818  -0.8103  -0.3538
 0BI  H5    H  HCH2  0   0.262    0.4553  -2.0599   2.2301
 0BI  H5A   H  HCH2  0   0.273   -1.1819  -2.2920   1.6508
 0BI  H9    H  HCR6  0   0.253    2.3086  -3.1478   1.1347
 0BI  H12   H  HCR6  0   0.261    1.4637  -6.1340  -1.8223
 0BI  H14   H  HCR6  0   0.257   -0.8959  -5.3989  -1.8580
 0BI  H16   H  HCR6  0   0.246   -1.6453  -3.5352  -0.4262
 0BI  H19   H  HCH2  0   0.246    5.0527  -4.6880  -1.3572
 0BI  H19A  H  HCH2  0   0.216    3.8909  -3.3648  -1.3171
 0BI  H22   H  HCH2  0   0.226    4.3100  -3.1712   1.1839
 0BI  H22A  H  HCH2  0   0.247    5.6122  -4.3235   1.0237
 0BI  H25   H  HCH2  0   0.249    6.8943  -2.7836  -0.3694
 0BI  H25A  H  HCH2  0   0.235    5.4622  -1.8742  -0.7747
 0BI  H28   H  HCH2  0   0.230    5.4219  -1.4311   1.9012
 0BI  H28A  H  HCH2  0   0.266    7.1359  -1.6799   1.7221
 0BI  HN31  H  HNH1  0   0.383    7.3445   0.2162   0.4539
 0BI  H34   H  HCR6  0   0.248    3.8243  -0.7310   0.5949
 0BI  H37   H  HCR6  0   0.247    2.6278   2.5960  -1.8173
 0BI  H40   H  HCR6  0   0.257    6.7198   2.1749  -0.6477
 0BI  H42   H  HCH2  0   0.213    6.0326   3.7177  -2.4783
 0BI  H42A  H  HCH2  0   0.216    4.3164   3.9945  -2.7886
 0BI  H46   H  HCH3  0   0.205    6.3657   6.0878  -2.0803
 0BI  H46A  H  HCH3  0   0.205    4.6489   6.3695  -2.4148
 0BI  H46B  H  HCH3  0   0.236    5.3353   6.8436  -0.8501
 0BI  H52   H  HCH1  0   0.246   -0.7508   1.3126   0.8573
 0BI  HO54  H  HOH1  0   0.451   -0.5939  -0.1632   3.2477
 0BI  H56   H  HCH2  0   0.238   -2.7407  -0.1014   0.4163
 0BI  H56A  H  HCH2  0   0.210   -2.6240  -0.7873   2.0288
 0BI  HN59  H  HNH1  0   0.352   -2.7707   1.5241   2.8486
 0BI  H62   H  HCH2  0   0.254   -6.0314  -0.4282   2.5969
 0BI  H62A  H  HCH2  0   0.261   -4.4511  -0.4516   3.4864
 0BI  H65   H  HCH2  0   0.262   -4.6792   2.0032   3.9820
 0BI  H65A  H  HCH2  0   0.260   -6.2269   2.0594   3.0268
 0BI  H69   H  HCR6  0   0.237   -7.0845   0.5135   1.1107
 0BI  H72   H  HCR6  0   0.242   -6.8536   2.1965  -2.8034
 0BI  H74   H  HCR6  0   0.247   -4.5207   2.8463  -2.3798
 0BI  H76   H  HCR6  0   0.250   -3.4545   2.3548  -0.2130
 0BI  H78   H  HCH1  0   0.237   -8.9410   0.4754  -0.1561
 0BI  H80   H  HCH3  0   0.219   -9.1377   2.5041  -2.4356
 0BI  H80A  H  HCH3  0   0.230  -10.4843   1.7364  -1.6024
 0BI  H80B  H  HCH3  0   0.231   -9.4258   2.8449  -0.7299
 0BI  H84   H  HCH3  0   0.230   -8.0332  -1.0936  -1.8476
 0BI  H84A  H  HCH3  0   0.228   -9.6573  -0.5673  -2.2860
 0BI  H84B  H  HCH3  0   0.220   -8.2583   0.1134  -3.1141

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
 0BI  N1   C3    single    1.449  0.020  1.449
 0BI  N1   C50   single    1.347  0.020  1.347
 0BI  C3   C5    single    1.535  0.020  1.535
 0BI  C3   C52   single    1.539  0.020  1.539
 0BI  C5   C8    single    1.504  0.020  1.504
 0BI  C8   C9    aromatic  1.390  0.020  1.390
 0BI  C8   C16   single    1.393  0.020  1.393
 0BI  C9   C11   aromatic  1.393  0.020  1.393
 0BI  C11  C12   single    1.391  0.020  1.391
 0BI  C11  O18   single    1.361  0.020  1.361
 0BI  C12  C14   aromatic  1.388  0.020  1.388
 0BI  C14  C16   aromatic  1.387  0.020  1.387
 0BI  O18  C19   single    1.428  0.020  1.428
 0BI  C19  C22   single    1.520  0.020  1.520
 0BI  C22  C25   single    1.528  0.020  1.528
 0BI  C25  C28   single    1.538  0.020  1.538
 0BI  C28  N31   single    1.444  0.020  1.444
 0BI  N31  C33   single    1.370  0.020  1.370
 0BI  C33  C34   aromatic  1.403  0.020  1.403
 0BI  C33  C40   single    1.402  0.020  1.402
 0BI  C34  C36   aromatic  1.391  0.020  1.391
 0BI  C36  C37   single    1.389  0.020  1.389
 0BI  C36  C50   single    1.498  0.020  1.498
 0BI  C37  C39   aromatic  1.391  0.020  1.391
 0BI  C39  C40   aromatic  1.385  0.020  1.385
 0BI  C39  C42   single    1.502  0.020  1.502
 0BI  C42  O45   single    1.409  0.020  1.409
 0BI  O45  C46   single    1.406  0.020  1.406
 0BI  C50  O51   double    1.223  0.020  1.223
 0BI  C52  O54   single    1.413  0.020  1.413
 0BI  C52  C56   single    1.522  0.020  1.522
 0BI  C56  N59   single    1.450  0.020  1.450
 0BI  N59  C61   single    1.434  0.020  1.434
 0BI  C61  C62   single    1.511  0.020  1.511
 0BI  C61  C65   single    1.503  0.020  1.503
 0BI  C61  C68   single    1.499  0.020  1.499
 0BI  C62  C65   single    1.496  0.020  1.496
 0BI  C68  C69   aromatic  1.397  0.020  1.397
 0BI  C68  C76   aromatic  1.393  0.020  1.393
 0BI  C69  C71   aromatic  1.390  0.020  1.390
 0BI  C71  C72   aromatic  1.395  0.020  1.395
 0BI  C71  C78   single    1.512  0.020  1.512
 0BI  C72  C74   aromatic  1.385  0.020  1.385
 0BI  C74  C76   aromatic  1.389  0.020  1.389
 0BI  C78  C80   single    1.528  0.020  1.528
 0BI  C78  C84   single    1.529  0.020  1.529
 0BI  N1   HN1   single    0.860  0.020  1.020
 0BI  C3   H3    single    0.970  0.020  1.090
 0BI  C5   H5    single    0.970  0.020  1.090
 0BI  C5   H5A   single    0.970  0.020  1.090
 0BI  C9   H9    single    0.930  0.020  1.080
 0BI  C12  H12   single    0.930  0.020  1.080
 0BI  C14  H14   single    0.930  0.020  1.080
 0BI  C16  H16   single    0.930  0.020  1.080
 0BI  C19  H19   single    0.970  0.020  1.090
 0BI  C19  H19A  single    0.970  0.020  1.090
 0BI  C22  H22   single    0.970  0.020  1.090
 0BI  C22  H22A  single    0.970  0.020  1.090
 0BI  C25  H25   single    0.970  0.020  1.090
 0BI  C25  H25A  single    0.970  0.020  1.090
 0BI  C28  H28   single    0.970  0.020  1.090
 0BI  C28  H28A  single    0.970  0.020  1.090
 0BI  N31  HN31  single    0.890  0.020  1.040
 0BI  C34  H34   single    0.930  0.020  1.080
 0BI  C37  H37   single    0.930  0.020  1.080
 0BI  C40  H40   single    0.930  0.020  1.080
 0BI  C42  H42   single    0.970  0.020  1.090
 0BI  C42  H42A  single    0.970  0.020  1.090
 0BI  C46  H46   single    0.970  0.020  1.090
 0BI  C46  H46A  single    0.970  0.020  1.090
 0BI  C46  H46B  single    0.970  0.020  1.090
 0BI  C52  H52   single    0.970  0.020  1.090
 0BI  O54  HO54  single    0.850  0.020  0.980
 0BI  C56  H56   single    0.970  0.020  1.090
 0BI  C56  H56A  single    0.970  0.020  1.090
 0BI  N59  HN59  single    0.890  0.020  1.040
 0BI  C62  H62   single    0.970  0.020  1.090
 0BI  C62  H62A  single    0.970  0.020  1.090
 0BI  C65  H65   single    0.970  0.020  1.090
 0BI  C65  H65A  single    0.970  0.020  1.090
 0BI  C69  H69   single    0.930  0.020  1.080
 0BI  C72  H72   single    0.930  0.020  1.080
 0BI  C74  H74   single    0.930  0.020  1.080
 0BI  C76  H76   single    0.930  0.020  1.080
 0BI  C78  H78   single    0.970  0.020  1.090
 0BI  C80  H80   single    0.970  0.020  1.090
 0BI  C80  H80A  single    0.970  0.020  1.090
 0BI  C80  H80B  single    0.970  0.020  1.090
 0BI  C84  H84   single    0.970  0.020  1.090
 0BI  C84  H84A  single    0.970  0.020  1.090
 0BI  C84  H84B  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
 0BI  HN1   N1   C50   117.96  3.000
 0BI  HN1   N1   C3    116.19  3.000
 0BI  C50   N1   C3    123.23  3.000
 0BI  H3    C3   C52   107.48  3.000
 0BI  H3    C3   C5    108.71  3.000
 0BI  C52   C3   C5    113.29  3.000
 0BI  H3    C3   N1    107.58  3.000
 0BI  C52   C3   N1    109.95  3.000
 0BI  C5    C3   N1    109.65  3.000
 0BI  H5A   C5   H5    106.56  3.000
 0BI  H5A   C5   C8    108.52  3.000
 0BI  H5    C5   C8    109.55  3.000
 0BI  H5A   C5   C3    108.99  3.000
 0BI  H5    C5   C3    109.92  3.000
 0BI  C8    C5   C3    113.08  3.000
 0BI  C16   C8   C9    119.04  3.000
 0BI  C16   C8   C5    120.37  3.000
 0BI  C9    C8   C5    120.59  3.000
 0BI  H9    C9   C11   120.49  3.000
 0BI  H9    C9   C8    118.59  3.000
 0BI  C11   C9   C8    120.88  3.000
 0BI  O18   C11  C12   118.03  3.000
 0BI  O18   C11  C9    122.33  3.000
 0BI  C12   C11  C9    119.63  3.000
 0BI  H12   C12  C14   120.63  3.000
 0BI  H12   C12  C11   119.76  3.000
 0BI  C14   C12  C11   119.61  3.000
 0BI  H14   C14  C16   119.91  3.000
 0BI  H14   C14  C12   119.46  3.000
 0BI  C16   C14  C12   120.64  3.000
 0BI  H16   C16  C14   119.88  3.000
 0BI  H16   C16  C8    119.92  3.000
 0BI  C14   C16  C8    120.19  3.000
 0BI  C19   O18  C11   116.61  3.000
 0BI  H19A  C19  H19   107.19  3.000
 0BI  H19A  C19  C22   109.38  3.000
 0BI  H19   C19  C22   110.22  3.000
 0BI  H19A  C19  O18   109.63  3.000
 0BI  H19   C19  O18   106.59  3.000
 0BI  C22   C19  O18   113.62  3.000
 0BI  H22A  C22  H22   106.08  3.000
 0BI  H22A  C22  C25   111.43  3.000
 0BI  H22   C22  C25   108.55  3.000
 0BI  H22A  C22  C19   110.73  3.000
 0BI  H22   C22  C19   109.30  3.000
 0BI  C25   C22  C19   110.61  3.000
 0BI  H25A  C25  H25   105.86  3.000
 0BI  H25A  C25  C28   108.18  3.000
 0BI  H25   C25  C28   110.11  3.000
 0BI  H25A  C25  C22   108.39  3.000
 0BI  H25   C25  C22   111.02  3.000
 0BI  C28   C25  C22   112.98  3.000
 0BI  H28A  C28  H28   105.77  3.000
 0BI  H28A  C28  N31   107.33  3.000
 0BI  H28   C28  N31   108.62  3.000
 0BI  H28A  C28  C25   110.89  3.000
 0BI  H28   C28  C25   109.66  3.000
 0BI  N31   C28  C25   114.20  3.000
 0BI  HN31  N31  C33   115.28  3.000
 0BI  HN31  N31  C28   115.79  3.000
 0BI  C33   N31  C28   121.68  3.000
 0BI  C40   C33  C34   117.78  3.000
 0BI  C40   C33  N31   119.98  3.000
 0BI  C34   C33  N31   122.23  3.000
 0BI  H34   C34  C36   119.44  3.000
 0BI  H34   C34  C33   119.65  3.000
 0BI  C36   C34  C33   120.84  3.000
 0BI  C50   C36  C37   117.75  3.000
 0BI  C50   C36  C34   121.92  3.000
 0BI  C37   C36  C34   120.30  3.000
 0BI  H37   C37  C39   120.05  3.000
 0BI  H37   C37  C36   120.33  3.000
 0BI  C39   C37  C36   119.63  3.000
 0BI  C42   C39  C40   119.87  3.000
 0BI  C42   C39  C37   120.12  3.000
 0BI  C40   C39  C37   119.99  3.000
 0BI  H40   C40  C39   119.52  3.000
 0BI  H40   C40  C33   119.02  3.000
 0BI  C39   C40  C33   121.44  3.000
 0BI  H42A  C42  H42   106.98  3.000
 0BI  H42A  C42  O45   110.69  3.000
 0BI  H42   C42  O45   110.63  3.000
 0BI  H42A  C42  C39   109.80  3.000
 0BI  H42   C42  C39   110.29  3.000
 0BI  O45   C42  C39   108.45  3.000
 0BI  C46   O45  C42   112.13  3.000
 0BI  H46B  C46  H46A  108.41  3.000
 0BI  H46B  C46  H46   108.48  3.000
 0BI  H46A  C46  H46   107.74  3.000
 0BI  H46B  C46  O45   107.99  3.000
 0BI  H46A  C46  O45   112.09  3.000
 0BI  H46   C46  O45   112.02  3.000
 0BI  O51   C50  C36   120.87  3.000
 0BI  O51   C50  N1    122.94  3.000
 0BI  C36   C50  N1    116.19  3.000
 0BI  H52   C52  C56   107.13  3.000
 0BI  H52   C52  O54   105.53  3.000
 0BI  C56   C52  O54   112.10  3.000
 0BI  H52   C52  C3    107.01  3.000
 0BI  C56   C52  C3    112.81  3.000
 0BI  O54   C52  C3    111.75  3.000
 0BI  HO54  O54  C52   108.89  3.000
 0BI  H56A  C56  H56   106.23  3.000
 0BI  H56A  C56  N59   111.99  3.000
 0BI  H56   C56  N59   108.79  3.000
 0BI  H56A  C56  C52   110.61  3.000
 0BI  H56   C56  C52   108.51  3.000
 0BI  N59   C56  C52   110.54  3.000
 0BI  HN59  N59  C61   110.52  3.000
 0BI  HN59  N59  C56   110.00  3.000
 0BI  C61   N59  C56   113.75  3.000
 0BI  C68   C61  C65   117.42  3.000
 0BI  C68   C61  C62   119.77  3.000
 0BI  C65   C61  C62    59.49  3.000
 0BI  C68   C61  N59   113.96  3.000
 0BI  C65   C61  N59   117.14  3.000
 0BI  C62   C61  N59   118.47  3.000
 0BI  H62A  C62  H62   113.74  3.000
 0BI  H62A  C62  C65   117.58  3.000
 0BI  H62   C62  C65   118.94  3.000
 0BI  H62A  C62  C61   116.23  3.000
 0BI  H62   C62  C61   120.24  3.000
 0BI  C65   C62  C61    60.00  3.000
 0BI  H65A  C65  H65   114.18  3.000
 0BI  H65A  C65  C62   118.20  3.000
 0BI  H65   C65  C62   118.49  3.000
 0BI  H65A  C65  C61   117.18  3.000
 0BI  H65   C65  C61   118.07  3.000
 0BI  C62   C65  C61    60.51  3.000
 0BI  C76   C68  C69   117.97  3.000
 0BI  C76   C68  C61   120.09  3.000
 0BI  C69   C68  C61   121.92  3.000
 0BI  H69   C69  C71   117.74  3.000
 0BI  H69   C69  C68   119.96  3.000
 0BI  C71   C69  C68   122.30  3.000
 0BI  C78   C71  C72   121.11  3.000
 0BI  C78   C71  C69   120.37  3.000
 0BI  C72   C71  C69   118.51  3.000
 0BI  H72   C72  C74   119.59  3.000
 0BI  H72   C72  C71   120.35  3.000
 0BI  C74   C72  C71   120.06  3.000
 0BI  H74   C74  C76   119.51  3.000
 0BI  H74   C74  C72   119.78  3.000
 0BI  C76   C74  C72   120.71  3.000
 0BI  H76   C76  C74   120.06  3.000
 0BI  H76   C76  C68   119.49  3.000
 0BI  C74   C76  C68   120.45  3.000
 0BI  H78   C78  C84   107.72  3.000
 0BI  H78   C78  C80   107.63  3.000
 0BI  C84   C78  C80   111.09  3.000
 0BI  H78   C78  C71   107.35  3.000
 0BI  C84   C78  C71   110.91  3.000
 0BI  C80   C78  C71   111.92  3.000
 0BI  H80B  C80  H80A  107.87  3.000
 0BI  H80B  C80  H80   107.78  3.000
 0BI  H80A  C80  H80   107.44  3.000
 0BI  H80B  C80  C78   111.45  3.000
 0BI  H80A  C80  C78   110.47  3.000
 0BI  H80   C80  C78   111.64  3.000
 0BI  H84B  C84  H84A  107.68  3.000
 0BI  H84B  C84  H84   107.84  3.000
 0BI  H84A  C84  H84   107.76  3.000
 0BI  H84B  C84  C78   111.31  3.000
 0BI  H84A  C84  C78   110.80  3.000
 0BI  H84   C84  C78   111.27  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
 0BI  CONST_01  C12  C11  C9   C8      0.00   0.0  0
 0BI  CONST_02  C12  C14  C16  C8      0.00   0.0  0
 0BI  CONST_03  C14  C16  C8   C9      0.00   0.0  0
 0BI  CONST_04  C14  C12  C11  C9      0.00   0.0  0
 0BI  CONST_05  C16  C8   C9   C11     0.00   0.0  0
 0BI  CONST_06  C16  C14  C12  C11     0.00   0.0  0
 0BI  CONST_07  C37  C36  C34  C33     0.00   0.0  0
 0BI  CONST_08  C37  C39  C40  C33     0.00   0.0  0
 0BI  CONST_09  C39  C40  C33  C34     0.00   0.0  0
 0BI  CONST_10  C39  C37  C36  C34     0.00   0.0  0
 0BI  CONST_11  C40  C33  C34  C36     0.00   0.0  0
 0BI  CONST_12  C40  C39  C37  C36     0.00   0.0  0
 0BI  CONST_13  C72  C71  C69  C68     0.00   0.0  0
 0BI  CONST_14  C72  C74  C76  C68     0.00   0.0  0
 0BI  CONST_15  C74  C76  C68  C69     0.00   0.0  0
 0BI  CONST_16  C74  C72  C71  C69     0.00   0.0  0
 0BI  CONST_17  C76  C68  C69  C71     0.00   0.0  0
 0BI  CONST_18  C76  C74  C72  C71     0.00   0.0  0
 0BI  CONST_19  C71  C69  C68  C61   180.00   0.0  0
 0BI  CONST_20  C74  C76  C68  C61   180.00   0.0  0
 0BI  CONST_21  C36  C50  N1   C3    180.00   0.0  0
 0BI  CONST_24  C42  C39  C40  C33   180.00   0.0  0
 0BI  CONST_25  C42  C39  C37  C36   180.00   0.0  0
 0BI  CONST_26  C78  C71  C69  C68   180.00   0.0  0
 0BI  CONST_27  C78  C71  C72  C74   180.00   0.0  0
 0BI  CONST_28  O51  C50  N1   C3      0.00   0.0  0
 0BI  CONST_29  H9   C9   C8   C5      0.00   0.0  0
 0BI  CONST_30  H16  C16  C8   C5      0.00   0.0  0
 0BI  CONST_31  H14  C14  C16  C8    180.00   0.0  0
 0BI  CONST_32  H12  C12  C11  C9    180.00   0.0  0
 0BI  CONST_33  H34  C34  C33  N31     0.00   0.0  0
 0BI  CONST_34  H40  C40  C33  N31     0.00   0.0  0
 0BI  CONST_35  H37  C37  C36  C34   180.00   0.0  0
 0BI  CONST_36  H69  C69  C68  C61     0.00   0.0  0
 0BI  CONST_37  H76  C76  C68  C61     0.00   0.0  0
 0BI  CONST_38  H74  C74  C76  C68   180.00   0.0  0
 0BI  CONST_39  H72  C72  C71  C69   180.00   0.0  0
 0BI  CONST_40  HN1  N1   C50  C36     0.00   0.0  0
 0BI  Var_01    C34  C36  C50  N1     28.80  30.0  1
 0BI  Var_02    C9   C8   C5   C3     93.93  30.0  1
 0BI  Var_03    C22  C19  O18  C11    99.40  30.0  1
 0BI  Var_04    C25  C22  C19  O18  -171.57  30.0  1
 0BI  Var_05    C28  C25  C22  C19   156.10  30.0  1
 0BI  Var_06    N31  C28  C25  C22  -147.71  30.0  1
 0BI  Var_07    C33  N31  C28  C25    61.37  30.0  1
 0BI  Var_08    C69  C68  C61  C62    17.50  30.0  2
 0BI  Var_09    C68  C61  C65  C62   110.09  30.0  1
 0BI  Var_10    H65  C65  C62  C61  -107.94  30.0  1
 0BI  Var_11    O45  C42  C39  C37    95.87  30.0  2
 0BI  Var_12    C62  C61  N59  C56    66.80  30.0  3
 0BI  Var_13    C80  C78  C71  C69   124.11  30.0  2
 0BI  Var_14    C61  N59  C56  C52   177.54  30.0  3
 0BI  Var_15    H80  C80  C78  C71    63.54  30.0  3
 0BI  Var_16    H84  C84  C78  C71    57.63  30.0  3
 0BI  Var_17    H46  C46  O45  C42   -61.12  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
 0BI  chir_01  C3   N1   C5   C52  negativ
 0BI  chir_02  C52  O54  C3   C56  negativ
 0BI  chir_03  C61  C62  C65  C68  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
 0BI  plan-1  C5    0.020
 0BI  plan-1  C8    0.020
 0BI  plan-1  C9    0.020
 0BI  plan-1  C11   0.020
 0BI  plan-1  C12   0.020
 0BI  plan-1  C14   0.020
 0BI  plan-1  C16   0.020
 0BI  plan-1  O18   0.020
 0BI  plan-1  H9    0.020
 0BI  plan-1  H12   0.020
 0BI  plan-1  H14   0.020
 0BI  plan-1  H16   0.020
 0BI  plan-2  N31   0.020
 0BI  plan-2  C33   0.020
 0BI  plan-2  C34   0.020
 0BI  plan-2  C36   0.020
 0BI  plan-2  C37   0.020
 0BI  plan-2  C39   0.020
 0BI  plan-2  C40   0.020
 0BI  plan-2  C42   0.020
 0BI  plan-2  C50   0.020
 0BI  plan-2  H34   0.020
 0BI  plan-2  H37   0.020
 0BI  plan-2  H40   0.020
 0BI  plan-3  C61   0.020
 0BI  plan-3  C68   0.020
 0BI  plan-3  C69   0.020
 0BI  plan-3  C71   0.020
 0BI  plan-3  C72   0.020
 0BI  plan-3  C74   0.020
 0BI  plan-3  C76   0.020
 0BI  plan-3  C78   0.020
 0BI  plan-3  H69   0.020
 0BI  plan-3  H72   0.020
 0BI  plan-3  H74   0.020
 0BI  plan-3  H76   0.020
 0BI  plan-4  C28   0.020
 0BI  plan-4  N31   0.020
 0BI  plan-4  C33   0.020
 0BI  plan-4  HN31  0.020
 0BI  plan-5  N1    0.020
 0BI  plan-5  C3    0.020
 0BI  plan-5  C36   0.020
 0BI  plan-5  C50   0.020
 0BI  plan-5  O51   0.020
 0BI  plan-5  HN1   0.020

