# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 15:29:19 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1
#
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
 P90  P90  '[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid'  ligand  65  42  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P90
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
 P90  C1    C  CT     0   0.038  -0.6005   1.1410   1.1056
 P90  C32   C  CH2    0  -0.524  -0.6481   2.0571  -0.1435
 P90  C33   C  CR6    0   0.142  -0.3807   1.3072  -1.4170
 P90  C4A   C  CR16   0  -0.304  -1.4218   0.7373  -2.1446
 P90  C4B   C  CR16   0  -0.286   0.9186   1.1286  -1.8847
 P90  C5A   C  CR16   0  -0.279  -1.1732  -0.0095  -3.2859
 P90  C5B   C  CR16   0  -0.280   1.1719   0.3850  -3.0264
 P90  C36   C  CR6    0  -0.051   0.1301  -0.2146  -3.7276
 P90  C37   C  CT     0   0.453   0.3968  -1.0011  -4.9695
 P90  F38   F  F      0  -0.379  -0.5187  -2.0355  -5.0415
 P90  F39   F  F      0  -0.378   1.6184  -1.6350  -4.8372
 P90  P40   P  P      0   1.101   0.3560   0.0138  -6.5595
 P90  O41   O  OP    -1  -0.877   1.4372   1.0611  -6.3147
 P90  O42   O  O      0  -0.888   0.6820  -1.0057  -7.6486
 P90  O43   O  OP    -1  -0.877  -1.0752   0.5405  -6.5780
 P90  N61   N  NR5    0  -0.391  -1.5996   0.0864   0.9489
 P90  N62   N  N      0  -0.063  -1.2512  -1.1816   0.7867
 P90  N63   N  N      0  -0.299  -2.2763  -1.9181   0.6264
 P90  C7A   C  CR56   0   0.127  -3.3785  -1.1167   0.6703
 P90  C7B   C  CR56   0   0.370  -2.9568   0.2003   0.8758
 P90  C8A   C  CR16   0  -0.290  -4.7334  -1.4373   0.5390
 P90  C8B   C  CR16   0  -0.285  -3.8724   1.2573   0.9424
 P90  C9A   C  CR16   0  -0.267  -5.6333  -0.4012   0.6137
 P90  C9B   C  CR16   0  -0.257  -5.2023   0.9272   0.8095
 P90  C51   C  CR5    0   0.080   0.8201   0.6082   1.2529
 P90  S52   S  S2     0   0.269   1.3767  -1.0424   1.1454
 P90  N53   N  N      0  -0.409   1.7434   1.4793   1.4677
 P90  C54   C  CR56   0   0.366   2.9839   0.9066   1.5683
 P90  C55   C  CR56   0  -0.236   2.9900  -0.4855   1.4196
 P90  C56   C  CR16   0  -0.288   4.1710  -1.2192   1.4941
 P90  C57   C  CR16   0  -0.264   5.3474  -0.5290   1.7197
 P90  C58   C  CR16   0  -0.261   5.3517   0.8646   1.8699
 P90  C59   C  CR16   0  -0.308   4.1800   1.5905   1.7962
 P90  C12   C  CH2    0  -0.512  -0.9172   1.9407   2.3921
 P90  C13   C  C1     0  -0.211  -0.9972   1.0602   3.5961
 P90  C14   C  C1     0  -0.269  -0.0679   1.0237   4.5516
 P90  C15   C  CR6    0   0.147  -0.0783   0.1681   5.7420
 P90  C1A   C  CR16   0  -0.323  -0.9729  -0.8942   5.9092
 P90  C1B   C  CR16   0  -0.316   0.8454   0.4179   6.7593
 P90  C2A   C  CR16   0  -0.235  -0.9528  -1.6633   7.0606
 P90  C2B   C  CR16   0  -0.240   0.8664  -0.3515   7.9142
 P90  C16   C  CR16   0  -0.270  -0.0353  -1.3944   8.0711
 P90  H321  H  HCH2   0   0.284   0.0879   2.8466   0.0064
 P90  H322  H  HCH2   0   0.274  -1.6272   2.5402  -0.1858
 P90  H4A   H  HCR6   0   0.241  -2.4473   0.8875  -1.8278
 P90  H4B   H  HCR6   0   0.246   1.7470   1.5856  -1.3574
 P90  H5A   H  HCR6   0   0.245  -2.0069  -0.4342  -3.8273
 P90  H5B   H  HCR6   0   0.244   2.1934   0.2715  -3.3611
 P90  H8A   H  HCR6   0   0.277  -5.0506  -2.4593   0.3819
 P90  H8B   H  HCR6   0   0.282  -3.5772   2.2866   1.0821
 P90  H9A   H  HCR6   0   0.268  -6.6921  -0.5995   0.5174
 P90  H9B   H  HCR6   0   0.273  -5.9420   1.7149   0.8538
 P90  H56   H  HCR6   0   0.272   4.1727  -2.2950   1.3796
 P90  H57   H  HCR6   0   0.263   6.2798  -1.0746   1.7815
 P90  H58   H  HCR6   0   0.262   6.2882   1.3766   2.0474
 P90  H59   H  HCR6   0   0.265   4.1763   2.6666   1.9103
 P90  H121  H  HCH2   0   0.287  -0.1377   2.6921   2.5068
 P90  H122  H  HCH2   0   0.273  -1.8533   2.4868   2.2602
 P90  H13   H  H      0   0.251  -1.8712   0.4191   3.6661
 P90  H14   H  H      0   0.245   0.7822   1.6959   4.4734
 P90  H1A   H  HCR6   0   0.247  -1.6881  -1.1324   5.1317
 P90  H1B   H  HCR6   0   0.254   1.5534   1.2304   6.6457
 P90  H2A   H  HCR6   0   0.258  -1.6528  -2.4817   7.1681
 P90  H2B   H  HCR6   0   0.257   1.5880  -0.1349   8.6912
 P90  H16   H  HCR6   0   0.257  -0.0227  -1.9977   8.9694

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
 P90  C1   C32   single    1.550  0.020  1.550
 P90  C1   N61   single    1.461  0.020  1.461
 P90  C1   C51   single    1.524  0.020  1.524
 P90  C1   C12   single    1.548  0.020  1.548
 P90  C32  C33   single    1.502  0.020  1.502
 P90  C32  H321  single    0.970  0.020  1.090
 P90  C32  H322  single    0.970  0.020  1.090
 P90  C33  C4A   aromatic  1.392  0.020  1.392
 P90  C33  C4B   aromatic  1.392  0.020  1.392
 P90  C4A  C5A   aromatic  1.386  0.020  1.386
 P90  C4A  H4A   single    0.930  0.020  1.080
 P90  C4B  C5B   aromatic  1.386  0.020  1.386
 P90  C4B  H4B   single    0.930  0.020  1.080
 P90  C5A  C36   aromatic  1.391  0.020  1.391
 P90  C5A  H5A   single    0.930  0.020  1.080
 P90  C5B  C36   aromatic  1.392  0.020  1.392
 P90  C5B  H5B   single    0.930  0.020  1.080
 P90  C36  C37   single    1.494  0.020  1.494
 P90  C37  F38   single    1.383  0.020  1.383
 P90  C37  F39   single    1.383  0.020  1.383
 P90  C37  P40   single    1.887  0.020  1.887
 P90  P40  O41   deloc     1.525  0.020  1.525
 P90  P40  O42   deloc     1.527  0.020  1.527
 P90  P40  O43   deloc     1.525  0.020  1.525
 P90  N61  N62   aromatic  1.325  0.020  1.325
 P90  N61  C7B   aromatic  1.364  0.020  1.364
 P90  N62  N63   aromatic  1.272  0.020  1.272
 P90  N63  C7A   aromatic  1.363  0.020  1.363
 P90  C7A  C7B   aromatic  1.398  0.020  1.398
 P90  C7A  C8A   aromatic  1.398  0.020  1.398
 P90  C7B  C8B   aromatic  1.400  0.020  1.400
 P90  C8A  C9A   aromatic  1.374  0.020  1.374
 P90  C8A  H8A   single    0.930  0.020  1.080
 P90  C8B  C9B   aromatic  1.377  0.020  1.377
 P90  C8B  H8B   single    0.930  0.020  1.080
 P90  C9A  C9B   aromatic  1.410  0.020  1.410
 P90  C9A  H9A   single    0.930  0.020  1.080
 P90  C9B  H9B   single    0.930  0.020  1.080
 P90  C51  S52   aromatic  1.745  0.020  1.745
 P90  C51  N53   aromatic  1.287  0.020  1.287
 P90  S52  C55   aromatic  1.729  0.020  1.729
 P90  N53  C54   aromatic  1.370  0.020  1.370
 P90  C54  C55   aromatic  1.400  0.020  1.400
 P90  C54  C59   aromatic  1.397  0.020  1.397
 P90  C55  C56   aromatic  1.392  0.020  1.392
 P90  C56  C57   aromatic  1.382  0.020  1.382
 P90  C56  H56   single    0.930  0.020  1.080
 P90  C57  C58   aromatic  1.402  0.020  1.402
 P90  C57  H57   single    0.930  0.020  1.080
 P90  C58  C59   aromatic  1.380  0.020  1.380
 P90  C58  H58   single    0.930  0.020  1.080
 P90  C59  H59   single    0.930  0.020  1.080
 P90  C12  C13   single    1.494  0.020  1.494
 P90  C12  H121  single    0.970  0.020  1.090
 P90  C12  H122  single    0.970  0.020  1.090
 P90  C13  C14   double    1.333  0.020  1.333
 P90  C13  H13   single    0.930  0.020  1.080
 P90  C14  C15   single    1.466  0.020  1.466
 P90  C14  H14   single    0.930  0.020  1.080
 P90  C15  C1A   aromatic  1.399  0.020  1.399
 P90  C15  C1B   aromatic  1.397  0.020  1.397
 P90  C1A  C2A   aromatic  1.385  0.020  1.385
 P90  C1A  H1A   single    0.930  0.020  1.080
 P90  C1B  C2B   aromatic  1.388  0.020  1.388
 P90  C1B  H1B   single    0.930  0.020  1.080
 P90  C2A  C16   aromatic  1.391  0.020  1.391
 P90  C2A  H2A   single    0.930  0.020  1.080
 P90  C2B  C16   aromatic  1.388  0.020  1.388
 P90  C2B  H2B   single    0.930  0.020  1.080
 P90  C16  H16   single    0.930  0.020  1.080

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
 P90  C12   C1   C51   106.92  3.000
 P90  C12   C1   N61   108.80  3.000
 P90  C51   C1   N61   113.28  3.000
 P90  C12   C1   C32   110.99  3.000
 P90  C51   C1   C32   108.24  3.000
 P90  N61   C1   C32   108.62  3.000
 P90  H322  C32  H321  106.87  3.000
 P90  H322  C32  C33   110.33  3.000
 P90  H321  C32  C33   110.99  3.000
 P90  H322  C32  C1    108.67  3.000
 P90  H321  C32  C1    107.26  3.000
 P90  C33   C32  C1    112.51  3.000
 P90  C4B   C33  C4A   118.02  3.000
 P90  C4B   C33  C32   121.00  3.000
 P90  C4A   C33  C32   120.96  3.000
 P90  H4A   C4A  C5A   119.01  3.000
 P90  H4A   C4A  C33   119.87  3.000
 P90  C5A   C4A  C33   121.11  3.000
 P90  H4B   C4B  C5B   119.19  3.000
 P90  H4B   C4B  C33   119.74  3.000
 P90  C5B   C4B  C33   121.07  3.000
 P90  H5A   C5A  C36   120.37  3.000
 P90  H5A   C5A  C4A   119.05  3.000
 P90  C36   C5A  C4A   120.58  3.000
 P90  H5B   C5B  C36   120.41  3.000
 P90  H5B   C5B  C4B   118.96  3.000
 P90  C36   C5B  C4B   120.63  3.000
 P90  C37   C36  C5B   120.80  3.000
 P90  C37   C36  C5A   120.57  3.000
 P90  C5B   C36  C5A   118.54  3.000
 P90  P40   C37  F39   110.26  3.000
 P90  P40   C37  F38   110.12  3.000
 P90  F39   C37  F38   104.29  3.000
 P90  P40   C37  C36   114.43  3.000
 P90  F39   C37  C36   108.63  3.000
 P90  F38   C37  C36   108.59  3.000
 P90  O43   P40  O42   114.98  3.000
 P90  O43   P40  O41   115.47  3.000
 P90  O42   P40  O41   114.94  3.000
 P90  O43   P40  C37   102.49  3.000
 P90  O42   P40  C37   103.73  3.000
 P90  O41   P40  C37   102.64  3.000
 P90  C7B   N61  N62   109.57  3.000
 P90  C7B   N61  C1    128.74  3.000
 P90  N62   N61  C1    121.61  3.000
 P90  N63   N62  N61   110.95  3.000
 P90  C7A   N63  N62   107.88  3.000
 P90  C8A   C7A  C7B   121.46  3.000
 P90  C8A   C7A  N63   130.20  3.000
 P90  C7B   C7A  N63   108.34  3.000
 P90  C8B   C7B  C7A   121.40  3.000
 P90  C8B   C7B  N61   135.34  3.000
 P90  C7A   C7B  N61   103.26  3.000
 P90  H8A   C8A  C9A   121.88  3.000
 P90  H8A   C8A  C7A   120.96  3.000
 P90  C9A   C8A  C7A   117.16  3.000
 P90  H8B   C8B  C9B   120.34  3.000
 P90  H8B   C8B  C7B   123.17  3.000
 P90  C9B   C8B  C7B   116.49  3.000
 P90  H9A   C9A  C9B   118.96  3.000
 P90  H9A   C9A  C8A   119.87  3.000
 P90  C9B   C9A  C8A   121.17  3.000
 P90  H9B   C9B  C9A   118.87  3.000
 P90  H9B   C9B  C8B   118.82  3.000
 P90  C9A   C9B  C8B   122.31  3.000
 P90  N53   C51  S52   114.93  3.000
 P90  N53   C51  C1    116.62  3.000
 P90  S52   C51  C1    128.45  3.000
 P90  C55   S52  C51    89.04  3.000
 P90  C54   N53  C51   112.26  3.000
 P90  C59   C54  C55   120.03  3.000
 P90  C59   C54  N53   125.65  3.000
 P90  C55   C54  N53   114.32  3.000
 P90  C56   C55  C54   121.47  3.000
 P90  C56   C55  S52   129.08  3.000
 P90  C54   C55  S52   109.46  3.000
 P90  H56   C56  C57   120.82  3.000
 P90  H56   C56  C55   121.31  3.000
 P90  C57   C56  C55   117.87  3.000
 P90  H57   C57  C58   119.51  3.000
 P90  H57   C57  C56   119.39  3.000
 P90  C58   C57  C56   121.09  3.000
 P90  H58   C58  C59   119.64  3.000
 P90  H58   C58  C57   119.39  3.000
 P90  C59   C58  C57   120.97  3.000
 P90  H59   C59  C58   121.34  3.000
 P90  H59   C59  C54   120.09  3.000
 P90  C58   C59  C54   118.57  3.000
 P90  H122  C12  H121  106.34  3.000
 P90  H122  C12  C13   110.26  3.000
 P90  H121  C12  C13   111.12  3.000
 P90  H122  C12  C1    109.48  3.000
 P90  H121  C12  C1    107.32  3.000
 P90  C13   C12  C1    112.11  3.000
 P90  H13   C13  C14   119.90  3.000
 P90  H13   C13  C12   116.30  3.000
 P90  C14   C13  C12   123.81  3.000
 P90  H14   C14  C15   115.16  3.000
 P90  H14   C14  C13   118.47  3.000
 P90  C15   C14  C13   126.36  3.000
 P90  C1B   C15  C1A   118.15  3.000
 P90  C1B   C15  C14   118.84  3.000
 P90  C1A   C15  C14   123.01  3.000
 P90  H1A   C1A  C2A   118.97  3.000
 P90  H1A   C1A  C15   120.24  3.000
 P90  C2A   C1A  C15   120.79  3.000
 P90  H1B   C1B  C2B   119.54  3.000
 P90  H1B   C1B  C15   119.34  3.000
 P90  C2B   C1B  C15   121.12  3.000
 P90  H2A   C2A  C16   120.03  3.000
 P90  H2A   C2A  C1A   119.55  3.000
 P90  C16   C2A  C1A   120.41  3.000
 P90  H2B   C2B  C16   120.17  3.000
 P90  H2B   C2B  C1B   119.77  3.000
 P90  C16   C2B  C1B   120.07  3.000
 P90  H16   C16  C2B   120.35  3.000
 P90  H16   C16  C2A   120.20  3.000
 P90  C2B   C16  C2A   119.45  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
 P90  CONST_01  C36  C5A  C4A  C33     0.00   0.0  0
 P90  CONST_02  C36  C5B  C4B  C33     0.00   0.0  0
 P90  CONST_03  C5B  C4B  C33  C4A     0.00   0.0  0
 P90  CONST_04  C5B  C36  C5A  C4A     0.00   0.0  0
 P90  CONST_05  C5A  C4A  C33  C4B     0.00   0.0  0
 P90  CONST_06  C5A  C36  C5B  C4B     0.00   0.0  0
 P90  CONST_07  C7A  N63  N62  N61     0.00   0.0  0
 P90  CONST_08  N63  C7A  C7B  N61     0.00   0.0  0
 P90  CONST_09  C8A  C7A  C7B  N61   180.00   0.0  0
 P90  CONST_10  C9B  C8B  C7B  N61   180.00   0.0  0
 P90  CONST_11  C7A  C7B  N61  N62     0.00   0.0  0
 P90  CONST_12  C8B  C7B  N61  N62   180.00   0.0  0
 P90  CONST_13  C7B  C7A  N63  N62     0.00   0.0  0
 P90  CONST_14  C8A  C7A  N63  N62   180.00   0.0  0
 P90  CONST_15  C7B  N61  N62  N63     0.00   0.0  0
 P90  CONST_16  C8B  C7B  C7A  N63   180.00   0.0  0
 P90  CONST_17  C9A  C8A  C7A  N63   180.00   0.0  0
 P90  CONST_18  C9B  C8B  C7B  C7A     0.00   0.0  0
 P90  CONST_19  C9B  C9A  C8A  C7A     0.00   0.0  0
 P90  CONST_20  C9A  C8A  C7A  C7B     0.00   0.0  0
 P90  CONST_21  C9A  C9B  C8B  C7B     0.00   0.0  0
 P90  CONST_22  C8B  C7B  C7A  C8A     0.00   0.0  0
 P90  CONST_23  C8B  C9B  C9A  C8A     0.00   0.0  0
 P90  CONST_24  C54  C55  S52  C51     0.00   0.0  0
 P90  CONST_25  C56  C55  S52  C51   180.00   0.0  0
 P90  CONST_26  C55  C54  N53  C51     0.00   0.0  0
 P90  CONST_27  C59  C54  N53  C51   180.00   0.0  0
 P90  CONST_28  C54  N53  C51  S52     0.00   0.0  0
 P90  CONST_29  N53  C54  C55  S52     0.00   0.0  0
 P90  CONST_30  C59  C54  C55  S52   180.00   0.0  0
 P90  CONST_31  C57  C56  C55  S52   180.00   0.0  0
 P90  CONST_32  C55  S52  C51  N53     0.00   0.0  0
 P90  CONST_33  C56  C55  C54  N53   180.00   0.0  0
 P90  CONST_34  C58  C59  C54  N53   180.00   0.0  0
 P90  CONST_35  C57  C56  C55  C54     0.00   0.0  0
 P90  CONST_36  C57  C58  C59  C54     0.00   0.0  0
 P90  CONST_37  C58  C59  C54  C55     0.00   0.0  0
 P90  CONST_38  C58  C57  C56  C55     0.00   0.0  0
 P90  CONST_39  C59  C54  C55  C56     0.00   0.0  0
 P90  CONST_40  C59  C58  C57  C56     0.00   0.0  0
 P90  CONST_41  C16  C2A  C1A  C15     0.00   0.0  0
 P90  CONST_42  C16  C2B  C1B  C15     0.00   0.0  0
 P90  CONST_43  C2B  C1B  C15  C1A     0.00   0.0  0
 P90  CONST_44  C2B  C16  C2A  C1A     0.00   0.0  0
 P90  CONST_45  C2A  C1A  C15  C1B     0.00   0.0  0
 P90  CONST_46  C2A  C16  C2B  C1B     0.00   0.0  0
 P90  CONST_47  N63  N62  N61  C1    180.00   0.0  0
 P90  CONST_48  C7A  C7B  N61  C1    180.00   0.0  0
 P90  CONST_49  C8B  C7B  N61  C1      0.00   0.0  0
 P90  CONST_50  C55  S52  C51  C1    180.00   0.0  0
 P90  CONST_51  C54  N53  C51  C1    180.00   0.0  0
 P90  CONST_52  C5A  C4A  C33  C32   180.00   0.0  0
 P90  CONST_53  C5B  C4B  C33  C32   180.00   0.0  0
 P90  CONST_54  C37  C36  C5A  C4A   180.00   0.0  0
 P90  CONST_55  C37  C36  C5B  C4B   180.00   0.0  0
 P90  CONST_56  C2A  C1A  C15  C14   180.00   0.0  0
 P90  CONST_57  C2B  C1B  C15  C14   180.00   0.0  0
 P90  CONST_58  H5A  C5A  C4A  C33   180.00   0.0  0
 P90  CONST_59  H5B  C5B  C4B  C33   180.00   0.0  0
 P90  CONST_60  H4B  C4B  C33  C4A   180.00   0.0  0
 P90  CONST_61  H4A  C4A  C33  C4B   180.00   0.0  0
 P90  CONST_62  H8B  C8B  C7B  N61     0.00   0.0  0
 P90  CONST_63  H8A  C8A  C7A  N63     0.00   0.0  0
 P90  CONST_64  H9A  C9A  C8A  C7A   180.00   0.0  0
 P90  CONST_65  H9B  C9B  C8B  C7B   180.00   0.0  0
 P90  CONST_66  H56  C56  C55  S52     0.00   0.0  0
 P90  CONST_67  H59  C59  C54  N53     0.00   0.0  0
 P90  CONST_68  H58  C58  C59  C54   180.00   0.0  0
 P90  CONST_69  H57  C57  C56  C55   180.00   0.0  0
 P90  CONST_70  H2A  C2A  C1A  C15   180.00   0.0  0
 P90  CONST_71  H2B  C2B  C1B  C15   180.00   0.0  0
 P90  CONST_72  H1B  C1B  C15  C1A   180.00   0.0  0
 P90  CONST_73  H16  C16  C2A  C1A   180.00   0.0  0
 P90  CONST_74  H1A  C1A  C15  C1B   180.00   0.0  0
 P90  Var_01    C4A  C33  C32  C1     90.39  30.0  2
 P90  Var_02    F38  C37  C36  C5A   -36.57  30.0  2
 P90  Var_03    C1A  C15  C14  C13    11.25  30.0  2
 P90  Var_04    C15  C14  C13  C12  -178.92   0.0  2
 P90  Var_05    O41  P40  C37  C36    58.90  30.0  3
 P90  Var_06    C14  C13  C12  C1    107.35  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
 P90  chir_01  C1  N61  C51  C12  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
 P90  plan-1  C32  0.020
 P90  plan-1  C33  0.020
 P90  plan-1  C4A  0.020
 P90  plan-1  C4B  0.020
 P90  plan-1  C5A  0.020
 P90  plan-1  C5B  0.020
 P90  plan-1  C36  0.020
 P90  plan-1  C37  0.020
 P90  plan-1  H4A  0.020
 P90  plan-1  H4B  0.020
 P90  plan-1  H5A  0.020
 P90  plan-1  H5B  0.020
 P90  plan-2  C14  0.020
 P90  plan-2  C15  0.020
 P90  plan-2  C1A  0.020
 P90  plan-2  C1B  0.020
 P90  plan-2  C2A  0.020
 P90  plan-2  C2B  0.020
 P90  plan-2  C16  0.020
 P90  plan-2  H1A  0.020
 P90  plan-2  H1B  0.020
 P90  plan-2  H2A  0.020
 P90  plan-2  H2B  0.020
 P90  plan-2  H16  0.020
 P90  plan-3  C1   0.020
 P90  plan-3  N61  0.020
 P90  plan-3  N62  0.020
 P90  plan-3  N63  0.020
 P90  plan-3  C7A  0.020
 P90  plan-3  C7B  0.020
 P90  plan-3  C8A  0.020
 P90  plan-3  C8B  0.020
 P90  plan-3  C9A  0.020
 P90  plan-3  C9B  0.020
 P90  plan-3  H8A  0.020
 P90  plan-3  H8B  0.020
 P90  plan-3  H9A  0.020
 P90  plan-3  H9B  0.020
 P90  plan-4  C1   0.020
 P90  plan-4  C51  0.020
 P90  plan-4  S52  0.020
 P90  plan-4  N53  0.020
 P90  plan-4  C54  0.020
 P90  plan-4  C55  0.020
 P90  plan-4  C56  0.020
 P90  plan-4  C57  0.020
 P90  plan-4  C58  0.020
 P90  plan-4  C59  0.020
 P90  plan-4  H56  0.020
 P90  plan-4  H57  0.020
 P90  plan-4  H58  0.020
 P90  plan-4  H59  0.020
 P90  plan-5  C12  0.020
 P90  plan-5  C13  0.020
 P90  plan-5  C14  0.020
 P90  plan-5  C15  0.020
 P90  plan-5  H13  0.020
 P90  plan-5  H14  0.020

