# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:49:14 2022
#   Inital geometry file: a 222 line input string
#   Ligand name: N-(phenylcarbonyl)-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c3ccccc3
#
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
 BGD  BGD  N-(phenylcarbonyl)-L-alpha-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide  ligand  83  54  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGD
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
 BGD  C1    C  C      0   0.593  -1.0058  -1.4368   0.6004
 BGD  O2    O  O      0  -0.483  -0.7201  -0.9582  -0.4852
 BGD  C3    C  CH2    0  -0.393  -1.1775  -3.9201   0.4268
 BGD  C4    C  CH2    0  -0.590  -2.0338  -5.1660   0.5663
 BGD  C5    C  C      0   0.417  -1.2860  -6.4973   0.3711
 BGD  O6    O  O      0  -0.607  -0.0833  -6.4501   0.0468
 BGD  O7    O  OC    -1  -0.631  -1.9640  -7.5306   0.5516
 BGD  C8    C  C      0   0.523  -4.3342  -2.5736   0.0774
 BGD  O9    O  O      0  -0.490  -4.7390  -3.0086   1.1471
 BGD  C10   C  CR6    0  -0.038  -5.2829  -2.1997  -1.0147
 BGD  C11   C  CR16   0  -0.277  -6.4366  -2.9631  -1.1847
 BGD  C12   C  CR16   0  -0.273  -5.0687  -1.0894  -1.8258
 BGD  C13   C  CR16   0  -0.246  -7.3436  -2.6427  -2.1818
 BGD  C14   C  CR16   0  -0.232  -5.9897  -0.7572  -2.8097
 BGD  C15   C  CR16   0  -0.256  -7.1199  -1.5390  -2.9976
 BGD  N16   N  NH1    0  -0.628  -3.0352  -2.4099  -0.2201
 BGD  C17   C  CH1    0  -0.231  -1.9524  -2.6269   0.7086
 BGD  N18   N  NH1    0  -0.632  -0.4940  -1.0144   1.7680
 BGD  C19   C  CH1    0  -0.229   0.3281   0.1579   1.8940
 BGD  C20   C  C      0   0.581   1.5249  -0.1328   2.7865
 BGD  O21   O  O      0  -0.482   1.4602  -0.9071   3.7275
 BGD  C22   C  CH2    0  -0.522  -0.4752   1.3316   2.4934
 BGD  C23   C  CR6    0   0.134  -1.6424   1.6874   1.6208
 BGD  C24   C  CR16   0  -0.295  -2.8998   1.1357   1.8338
 BGD  C25   C  CR16   0  -0.294  -3.9648   1.4301   0.9913
 BGD  C26   C  CR16   0  -0.290  -1.4774   2.5431   0.5340
 BGD  C27   C  CR16   0  -0.266  -2.5349   2.8434  -0.3058
 BGD  C28   C  CR6    0  -0.054  -3.7954   2.2874  -0.0890
 BGD  C29   C  CT     0   0.462  -4.9173   2.6583  -1.0071
 BGD  F30   F  F      0  -0.386  -4.5050   2.3924  -2.3062
 BGD  F31   F  F      0  -0.371  -5.9747   1.7996  -0.7998
 BGD  P32   P  P      0   1.108  -5.5319   4.4400  -0.8660
 BGD  O33   O  O      0  -0.888  -6.6444   4.5175  -1.9088
 BGD  O34   O  OP    -1  -0.881  -6.0008   4.5081   0.5835
 BGD  O35   O  OP    -1  -0.874  -4.2958   5.2742  -1.1921
 BGD  N36   N  NH1    0  -0.638   2.6315   0.5609   2.4837
 BGD  C37   C  CH1    0  -0.170   3.7755   0.5698   3.3534
 BGD  C38   C  CH2    0  -0.566   4.9096   1.3888   2.7182
 BGD  C39   C  CR6    0   0.138   5.3390   0.8237   1.3930
 BGD  C40   C  CR16   0  -0.322   4.9244   1.3976   0.1951
 BGD  C41   C  CR16   0  -0.272   5.2803   0.8426  -1.0258
 BGD  C42   C  CR16   0  -0.293   6.1366  -0.3157   1.3330
 BGD  C43   C  CR16   0  -0.286   6.4970  -0.8727   0.1160
 BGD  C44   C  CR6    0  -0.052   6.0560  -0.3109  -1.0791
 BGD  C45   C  CT     0   0.454   6.4503  -0.8901  -2.3993
 BGD  F46   F  F      0  -0.377   6.6632  -2.2469  -2.2420
 BGD  F47   F  F      0  -0.380   5.3637  -0.8112  -3.2525
 BGD  P48   P  P      0   1.101   7.9608  -0.0820  -3.1893
 BGD  O49   O  O      0  -0.888   8.1630  -0.8718  -4.4800
 BGD  O50   O  OP    -1  -0.876   7.5048   1.3605  -3.3840
 BGD  O51   O  OP    -1  -0.878   9.0370  -0.2908  -2.1291
 BGD  C52   C  C      0   0.515   3.4086   1.1798   4.7101
 BGD  O53   O  O      0  -0.476   2.5663   2.0559   4.8068
 BGD  N54   N  NH2    0  -0.800   4.1261   0.7102   5.7370
 BGD  H31   H  HCH2   0   0.224  -0.7456  -3.8651  -0.5756
 BGD  H32   H  HCH2   0   0.228  -0.3366  -3.9666   1.1234
 BGD  H41A  H  HCH2   0   0.224  -2.5170  -5.1779   1.5489
 BGD  H42A  H  HCH2   0   0.229  -2.8562  -5.1374  -0.1560
 BGD  H11   H  HCR6   0   0.258  -6.6164  -3.8164  -0.5437
 BGD  H12   H  HCR6   0   0.255  -4.2030  -0.4556  -1.6788
 BGD  H13   H  HCR6   0   0.259  -8.2283  -3.2504  -2.3198
 BGD  H14   H  HCR6   0   0.256  -5.8281   0.1200  -3.4204
 BGD  H15   H  HCR6   0   0.260  -7.8344  -1.2833  -3.7693
 BGD  H16   H  HNH1   0   0.400  -2.7782  -2.1096  -1.1475
 BGD  H17   H  HCH1   0   0.266  -2.3841  -2.6780   1.7099
 BGD  H18   H  HNH1   0   0.401  -0.8231  -1.4377   2.6221
 BGD  H19   H  HCH1   0   0.294   0.6681   0.4342   0.8947
 BGD  H221  H  HCH2   0   0.263  -0.8143   1.0505   3.4938
 BGD  H222  H  HCH2   0   0.266   0.1905   2.1892   2.6146
 BGD  H24   H  HCR6   0   0.239  -3.0568   0.4631   2.6692
 BGD  H25   H  HCR6   0   0.241  -4.9282   0.9828   1.1934
 BGD  H26   H  HCR6   0   0.238  -0.5058   2.9866   0.3449
 BGD  H27   H  HCR6   0   0.244  -2.3895   3.5349  -1.1231
 BGD  H36   H  HNH1   0   0.406   2.5966   1.2244   1.7259
 BGD  H37   H  HCH1   0   0.284   4.1254  -0.4570   3.4984
 BGD  H381  H  HCH2   0   0.274   4.5816   2.4250   2.6011
 BGD  H382  H  HCH2   0   0.281   5.7507   1.4014   3.4136
 BGD  H40   H  HCR6   0   0.248   4.3194   2.2978   0.2104
 BGD  H41   H  HCR6   0   0.247   4.9467   1.3173  -1.9380
 BGD  H42   H  HCR6   0   0.245   6.4855  -0.7758   2.2509
 BGD  H43   H  HCR6   0   0.247   7.1221  -1.7549   0.1088
 BGD  H541  H  HNH2   0   0.405   4.0090   1.0903   6.6622
 BGD  H542  H  HNH2   0   0.409   4.7837  -0.0428   5.6285

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
 BGD  C1   O2    double    1.220  0.020  1.220
 BGD  C1   C17   single    1.525  0.020  1.525
 BGD  C1   N18   single    1.343  0.020  1.343
 BGD  C3   C4    single    1.518  0.020  1.518
 BGD  C3   C17   single    1.534  0.020  1.534
 BGD  C3   H31   single    0.970  0.020  1.090
 BGD  C3   H32   single    0.970  0.020  1.090
 BGD  C4   C5    single    1.539  0.020  1.539
 BGD  C4   H41A  single    0.970  0.020  1.090
 BGD  C4   H42A  single    0.970  0.020  1.090
 BGD  C5   O6    deloc     1.247  0.020  1.247
 BGD  C5   O7    deloc     1.249  0.020  1.249
 BGD  C8   O9    double    1.224  0.020  1.224
 BGD  C8   C10   single    1.494  0.020  1.494
 BGD  C8   N16   single    1.343  0.020  1.343
 BGD  C10  C11   aromatic  1.394  0.020  1.394
 BGD  C10  C12   aromatic  1.392  0.020  1.392
 BGD  C11  C13   aromatic  1.386  0.020  1.386
 BGD  C11  H11   single    0.930  0.020  1.080
 BGD  C12  C14   aromatic  1.388  0.020  1.388
 BGD  C12  H12   single    0.930  0.020  1.080
 BGD  C13  C15   aromatic  1.391  0.020  1.391
 BGD  C13  H13   single    0.930  0.020  1.080
 BGD  C14  C15   aromatic  1.387  0.020  1.387
 BGD  C14  H14   single    0.930  0.020  1.080
 BGD  C15  H15   single    0.930  0.020  1.080
 BGD  N16  C17   single    1.443  0.020  1.443
 BGD  N16  H16   single    0.860  0.020  1.020
 BGD  C17  H17   single    0.970  0.020  1.090
 BGD  N18  C19   single    1.437  0.020  1.437
 BGD  N18  H18   single    0.860  0.020  1.020
 BGD  C19  C20   single    1.521  0.020  1.521
 BGD  C19  C22   single    1.543  0.020  1.543
 BGD  C19  H19   single    0.970  0.020  1.090
 BGD  C20  O21   double    1.220  0.020  1.220
 BGD  C20  N36   single    1.341  0.020  1.341
 BGD  C22  C23   single    1.500  0.020  1.500
 BGD  C22  H221  single    0.970  0.020  1.090
 BGD  C22  H222  single    0.970  0.020  1.090
 BGD  C23  C24   aromatic  1.390  0.020  1.390
 BGD  C23  C26   aromatic  1.393  0.020  1.393
 BGD  C24  C25   aromatic  1.389  0.020  1.389
 BGD  C24  H24   single    0.930  0.020  1.080
 BGD  C25  C28   aromatic  1.390  0.020  1.390
 BGD  C25  H25   single    0.930  0.020  1.080
 BGD  C26  C27   aromatic  1.383  0.020  1.383
 BGD  C26  H26   single    0.930  0.020  1.080
 BGD  C27  C28   aromatic  1.395  0.020  1.395
 BGD  C27  H27   single    0.930  0.020  1.080
 BGD  C28  C29   single    1.496  0.020  1.496
 BGD  C29  F30   single    1.389  0.020  1.389
 BGD  C29  F31   single    1.378  0.020  1.378
 BGD  C29  P32   single    1.890  0.020  1.890
 BGD  P32  O33   deloc     1.527  0.020  1.527
 BGD  P32  O34   deloc     1.525  0.020  1.525
 BGD  P32  O35   deloc     1.527  0.020  1.527
 BGD  N36  C37   single    1.437  0.020  1.437
 BGD  N36  H36   single    0.860  0.020  1.020
 BGD  C37  C38   single    1.536  0.020  1.536
 BGD  C37  C52   single    1.532  0.020  1.532
 BGD  C37  H37   single    0.970  0.020  1.090
 BGD  C38  C39   single    1.503  0.020  1.503
 BGD  C38  H381  single    0.970  0.020  1.090
 BGD  C38  H382  single    0.970  0.020  1.090
 BGD  C39  C40   aromatic  1.391  0.020  1.391
 BGD  C39  C42   aromatic  1.392  0.020  1.392
 BGD  C40  C41   aromatic  1.388  0.020  1.388
 BGD  C40  H40   single    0.930  0.020  1.080
 BGD  C41  C44   aromatic  1.391  0.020  1.391
 BGD  C41  H41   single    0.930  0.020  1.080
 BGD  C42  C43   aromatic  1.386  0.020  1.386
 BGD  C42  H42   single    0.930  0.020  1.080
 BGD  C43  C44   aromatic  1.392  0.020  1.392
 BGD  C43  H43   single    0.930  0.020  1.080
 BGD  C44  C45   single    1.495  0.020  1.495
 BGD  C45  F46   single    1.382  0.020  1.382
 BGD  C45  F47   single    1.384  0.020  1.384
 BGD  C45  P48   single    1.886  0.020  1.886
 BGD  P48  O49   deloc     1.527  0.020  1.527
 BGD  P48  O50   deloc     1.525  0.020  1.525
 BGD  P48  O51   deloc     1.525  0.020  1.525
 BGD  C52  O53   double    1.219  0.020  1.219
 BGD  C52  N54   single    1.338  0.020  1.338
 BGD  N54  H541  single    0.860  0.020  1.020
 BGD  N54  H542  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 BGD  N18   C1   C17   114.87  3.000
 BGD  N18   C1   O2    124.11  3.000
 BGD  C17   C1   O2    120.97  3.000
 BGD  H32   C3   H31   106.42  3.000
 BGD  H32   C3   C17   107.91  3.000
 BGD  H31   C3   C17   109.01  3.000
 BGD  H32   C3   C4    109.91  3.000
 BGD  H31   C3   C4    110.39  3.000
 BGD  C17   C3   C4    112.96  3.000
 BGD  H42A  C4   H41A  105.12  3.000
 BGD  H42A  C4   C5    107.69  3.000
 BGD  H41A  C4   C5    108.59  3.000
 BGD  H42A  C4   C3    109.97  3.000
 BGD  H41A  C4   C3    109.89  3.000
 BGD  C5    C4   C3    115.09  3.000
 BGD  O7    C5   O6    126.35  3.000
 BGD  O7    C5   C4    115.68  3.000
 BGD  O6    C5   C4    117.97  3.000
 BGD  N16   C8   C10   114.95  3.000
 BGD  N16   C8   O9    123.85  3.000
 BGD  C10   C8   O9    121.19  3.000
 BGD  C12   C10  C11   119.56  3.000
 BGD  C12   C10  C8    121.87  3.000
 BGD  C11   C10  C8    118.53  3.000
 BGD  H11   C11  C13   119.99  3.000
 BGD  H11   C11  C10   119.81  3.000
 BGD  C13   C11  C10   120.20  3.000
 BGD  H12   C12  C14   119.12  3.000
 BGD  H12   C12  C10   120.72  3.000
 BGD  C14   C12  C10   120.13  3.000
 BGD  H13   C13  C15   120.17  3.000
 BGD  H13   C13  C11   119.80  3.000
 BGD  C15   C13  C11   120.03  3.000
 BGD  H14   C14  C15   120.17  3.000
 BGD  H14   C14  C12   119.70  3.000
 BGD  C15   C14  C12   120.12  3.000
 BGD  H15   C15  C14   120.09  3.000
 BGD  H15   C15  C13   119.97  3.000
 BGD  C14   C15  C13   119.93  3.000
 BGD  H16   N16  C17   116.46  3.000
 BGD  H16   N16  C8    119.13  3.000
 BGD  C17   N16  C8    124.41  3.000
 BGD  H17   C17  N16   107.50  3.000
 BGD  H17   C17  C3    109.20  3.000
 BGD  N16   C17  C3    112.82  3.000
 BGD  H17   C17  C1    110.31  3.000
 BGD  N16   C17  C1    107.63  3.000
 BGD  C3    C17  C1    109.36  3.000
 BGD  H18   N18  C19   117.05  3.000
 BGD  H18   N18  C1    118.68  3.000
 BGD  C19   N18  C1    123.42  3.000
 BGD  H19   C19  C22   108.98  3.000
 BGD  H19   C19  C20   109.92  3.000
 BGD  C22   C19  C20   109.08  3.000
 BGD  H19   C19  N18   107.72  3.000
 BGD  C22   C19  N18   110.89  3.000
 BGD  C20   C19  N18   110.22  3.000
 BGD  N36   C20  O21   123.11  3.000
 BGD  N36   C20  C19   114.71  3.000
 BGD  O21   C20  C19   122.14  3.000
 BGD  H222  C22  H221  106.83  3.000
 BGD  H222  C22  C23   110.63  3.000
 BGD  H221  C22  C23   110.61  3.000
 BGD  H222  C22  C19   108.84  3.000
 BGD  H221  C22  C19   108.74  3.000
 BGD  C23   C22  C19   111.06  3.000
 BGD  C26   C23  C24   118.08  3.000
 BGD  C26   C23  C22   120.49  3.000
 BGD  C24   C23  C22   121.38  3.000
 BGD  H24   C24  C25   119.20  3.000
 BGD  H24   C24  C23   119.71  3.000
 BGD  C25   C24  C23   121.09  3.000
 BGD  H25   C25  C28   120.61  3.000
 BGD  H25   C25  C24   118.81  3.000
 BGD  C28   C25  C24   120.58  3.000
 BGD  H26   C26  C27   119.36  3.000
 BGD  H26   C26  C23   119.55  3.000
 BGD  C27   C26  C23   121.09  3.000
 BGD  H27   C27  C28   119.64  3.000
 BGD  H27   C27  C26   119.69  3.000
 BGD  C28   C27  C26   120.66  3.000
 BGD  C29   C28  C27   118.91  3.000
 BGD  C29   C28  C25   122.58  3.000
 BGD  C27   C28  C25   118.49  3.000
 BGD  P32   C29  F31   109.07  3.000
 BGD  P32   C29  F30   110.30  3.000
 BGD  F31   C29  F30   104.44  3.000
 BGD  P32   C29  C28   115.57  3.000
 BGD  F31   C29  C28   109.19  3.000
 BGD  F30   C29  C28   107.69  3.000
 BGD  O35   P32  O34   115.32  3.000
 BGD  O35   P32  O33   114.61  3.000
 BGD  O34   P32  O33   115.02  3.000
 BGD  O35   P32  C29   103.64  3.000
 BGD  O34   P32  C29   102.30  3.000
 BGD  O33   P32  C29   103.52  3.000
 BGD  H36   N36  C37   118.59  3.000
 BGD  H36   N36  C20   118.81  3.000
 BGD  C37   N36  C20   121.57  3.000
 BGD  H37   C37  C52   109.44  3.000
 BGD  H37   C37  C38   108.60  3.000
 BGD  C52   C37  C38   109.31  3.000
 BGD  H37   C37  N36   109.20  3.000
 BGD  C52   C37  N36   110.35  3.000
 BGD  C38   C37  N36   109.92  3.000
 BGD  H382  C38  H381  106.77  3.000
 BGD  H382  C38  C39   110.24  3.000
 BGD  H381  C38  C39   110.34  3.000
 BGD  H382  C38  C37   108.16  3.000
 BGD  H381  C38  C37   109.15  3.000
 BGD  C39   C38  C37   112.02  3.000
 BGD  C42   C39  C40   118.11  3.000
 BGD  C42   C39  C38   120.62  3.000
 BGD  C40   C39  C38   121.25  3.000
 BGD  H40   C40  C41   119.17  3.000
 BGD  H40   C40  C39   119.76  3.000
 BGD  C41   C40  C39   121.07  3.000
 BGD  H41   C41  C44   120.25  3.000
 BGD  H41   C41  C40   119.19  3.000
 BGD  C44   C41  C40   120.56  3.000
 BGD  H42   C42  C43   119.28  3.000
 BGD  H42   C42  C39   119.68  3.000
 BGD  C43   C42  C39   121.05  3.000
 BGD  H43   C43  C44   120.44  3.000
 BGD  H43   C43  C42   118.95  3.000
 BGD  C44   C43  C42   120.61  3.000
 BGD  C45   C44  C43   121.22  3.000
 BGD  C45   C44  C41   120.15  3.000
 BGD  C43   C44  C41   118.58  3.000
 BGD  P48   C45  F47   110.25  3.000
 BGD  P48   C45  F46   110.17  3.000
 BGD  F47   C45  F46   104.30  3.000
 BGD  P48   C45  C44   114.53  3.000
 BGD  F47   C45  C44   108.38  3.000
 BGD  F46   C45  C44   108.69  3.000
 BGD  O51   P48  O50   115.41  3.000
 BGD  O51   P48  O49   115.05  3.000
 BGD  O50   P48  O49   114.90  3.000
 BGD  O51   P48  C45   102.43  3.000
 BGD  O50   P48  C45   102.66  3.000
 BGD  O49   P48  C45   103.80  3.000
 BGD  N54   C52  O53   124.19  3.000
 BGD  N54   C52  C37   114.30  3.000
 BGD  O53   C52  C37   121.45  3.000
 BGD  H542  N54  H541  117.24  3.000
 BGD  H542  N54  C52   122.06  3.000
 BGD  H541  N54  C52   120.68  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
 BGD  CONST_01  C15   C13  C11  C10     0.00   0.0  0
 BGD  CONST_02  C15   C14  C12  C10     0.00   0.0  0
 BGD  CONST_03  C14   C12  C10  C11     0.00   0.0  0
 BGD  CONST_04  C14   C15  C13  C11     0.00   0.0  0
 BGD  CONST_05  C13   C11  C10  C12     0.00   0.0  0
 BGD  CONST_06  C13   C15  C14  C12     0.00   0.0  0
 BGD  CONST_07  C28   C25  C24  C23     0.00   0.0  0
 BGD  CONST_08  C28   C27  C26  C23     0.00   0.0  0
 BGD  CONST_09  C27   C26  C23  C24     0.00   0.0  0
 BGD  CONST_10  C27   C28  C25  C24     0.00   0.0  0
 BGD  CONST_11  C26   C23  C24  C25     0.00   0.0  0
 BGD  CONST_12  C26   C27  C28  C25     0.00   0.0  0
 BGD  CONST_13  C44   C41  C40  C39     0.00   0.0  0
 BGD  CONST_14  C44   C43  C42  C39     0.00   0.0  0
 BGD  CONST_15  C43   C42  C39  C40     0.00   0.0  0
 BGD  CONST_16  C43   C44  C41  C40     0.00   0.0  0
 BGD  CONST_17  C42   C39  C40  C41     0.00   0.0  0
 BGD  CONST_18  C42   C43  C44  C41     0.00   0.0  0
 BGD  CONST_19  C13   C11  C10  C8    180.00   0.0  0
 BGD  CONST_20  C14   C12  C10  C8    180.00   0.0  0
 BGD  CONST_21  C25   C24  C23  C22   180.00   0.0  0
 BGD  CONST_22  C27   C26  C23  C22   180.00   0.0  0
 BGD  CONST_23  C29   C28  C25  C24   180.00   0.0  0
 BGD  CONST_24  C29   C28  C27  C26   180.00   0.0  0
 BGD  CONST_25  C41   C40  C39  C38   180.00   0.0  0
 BGD  CONST_26  C43   C42  C39  C38   180.00   0.0  0
 BGD  CONST_27  C45   C44  C41  C40   180.00   0.0  0
 BGD  CONST_28  C45   C44  C43  C42   180.00   0.0  0
 BGD  CONST_29  H13   C13  C11  C10   180.00   0.0  0
 BGD  CONST_30  H14   C14  C12  C10   180.00   0.0  0
 BGD  CONST_31  H12   C12  C10  C11   180.00   0.0  0
 BGD  CONST_32  H15   C15  C13  C11   180.00   0.0  0
 BGD  CONST_33  H11   C11  C10  C12   180.00   0.0  0
 BGD  CONST_34  H25   C25  C24  C23   180.00   0.0  0
 BGD  CONST_35  H27   C27  C26  C23   180.00   0.0  0
 BGD  CONST_36  H26   C26  C23  C24   180.00   0.0  0
 BGD  CONST_37  H24   C24  C23  C26   180.00   0.0  0
 BGD  CONST_38  H41   C41  C40  C39   180.00   0.0  0
 BGD  CONST_39  H43   C43  C42  C39   180.00   0.0  0
 BGD  CONST_40  H42   C42  C39  C40   180.00   0.0  0
 BGD  CONST_41  H40   C40  C39  C42   180.00   0.0  0
 BGD  CONST_42  C17   N16  C8   C10   180.00   0.0  0
 BGD  CONST_43  H16   N16  C8   C10     0.00   0.0  0
 BGD  CONST_44  C19   N18  C1   O2      0.00   0.0  0
 BGD  CONST_45  C17   N16  C8   O9      0.00   0.0  0
 BGD  CONST_46  C19   N18  C1   C17   180.00   0.0  0
 BGD  CONST_47  C37   N36  C20  C19   180.00   0.0  0
 BGD  CONST_48  C37   N36  C20  O21     0.00   0.0  0
 BGD  CONST_49  H18   N18  C1   O2    180.00   0.0  0
 BGD  CONST_50  H36   N36  C20  C19     0.00   0.0  0
 BGD  CONST_51  H541  N54  C52  C37   180.00   0.0  0
 BGD  CONST_52  H542  N54  C52  C37     0.00   0.0  0
 BGD  Var_01    C11   C10  C8   O9    -35.84  30.0  2
 BGD  Var_02    C24   C23  C22  C19    92.98  30.0  2
 BGD  Var_03    F30   C29  C28  C25  -126.88  30.0  2
 BGD  Var_04    C40   C39  C38  C37   101.75  30.0  2
 BGD  Var_05    F46   C45  C44  C41  -153.71  30.0  2
 BGD  Var_06    O33   P32  C29  C28   179.62  30.0  3
 BGD  Var_07    O49   P48  C45  C44   178.54  30.0  3
 BGD  Var_08    O6    C5   C4   C3     -3.91  30.0  3
 BGD  Var_09    C17   C3   C4   C5   -176.74  30.0  1

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
 BGD  chir_01  C17  C1   C3   N16  positiv
 BGD  chir_02  C19  N18  C20  C22  positiv
 BGD  chir_03  C37  N36  C38  C52  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BGD  plan-1  C8    0.020
 BGD  plan-1  C10   0.020
 BGD  plan-1  C11   0.020
 BGD  plan-1  C12   0.020
 BGD  plan-1  C13   0.020
 BGD  plan-1  C14   0.020
 BGD  plan-1  C15   0.020
 BGD  plan-1  H11   0.020
 BGD  plan-1  H12   0.020
 BGD  plan-1  H13   0.020
 BGD  plan-1  H14   0.020
 BGD  plan-1  H15   0.020
 BGD  plan-2  C4    0.020
 BGD  plan-2  C5    0.020
 BGD  plan-2  O6    0.020
 BGD  plan-2  O7    0.020
 BGD  plan-3  C22   0.020
 BGD  plan-3  C23   0.020
 BGD  plan-3  C24   0.020
 BGD  plan-3  C25   0.020
 BGD  plan-3  C26   0.020
 BGD  plan-3  C27   0.020
 BGD  plan-3  C28   0.020
 BGD  plan-3  C29   0.020
 BGD  plan-3  H24   0.020
 BGD  plan-3  H25   0.020
 BGD  plan-3  H26   0.020
 BGD  plan-3  H27   0.020
 BGD  plan-4  C38   0.020
 BGD  plan-4  C39   0.020
 BGD  plan-4  C40   0.020
 BGD  plan-4  C41   0.020
 BGD  plan-4  C42   0.020
 BGD  plan-4  C43   0.020
 BGD  plan-4  C44   0.020
 BGD  plan-4  C45   0.020
 BGD  plan-4  H40   0.020
 BGD  plan-4  H41   0.020
 BGD  plan-4  H42   0.020
 BGD  plan-4  H43   0.020
 BGD  plan-5  C1    0.020
 BGD  plan-5  O2    0.020
 BGD  plan-5  C17   0.020
 BGD  plan-5  N18   0.020
 BGD  plan-5  C19   0.020
 BGD  plan-5  H18   0.020
 BGD  plan-6  C8    0.020
 BGD  plan-6  O9    0.020
 BGD  plan-6  C10   0.020
 BGD  plan-6  N16   0.020
 BGD  plan-6  C17   0.020
 BGD  plan-6  H16   0.020
 BGD  plan-7  C19   0.020
 BGD  plan-7  C20   0.020
 BGD  plan-7  O21   0.020
 BGD  plan-7  N36   0.020
 BGD  plan-7  C37   0.020
 BGD  plan-7  H36   0.020
 BGD  plan-8  C37   0.020
 BGD  plan-8  C52   0.020
 BGD  plan-8  O53   0.020
 BGD  plan-8  N54   0.020
 BGD  plan-8  H541  0.020
 BGD  plan-8  H542  0.020

