# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 02:15:36 2021
#   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  67  42  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.034  23.4285  28.5427  18.4331
 P90  C32   C  CH2   0  -0.520  23.8132  28.0723  17.0090
 P90  C33   C  CR6   0   0.133  24.5364  29.1245  16.2145
 P90  C4A   C  CR16  0  -0.306  23.8500  29.8984  15.2838
 P90  C4B   C  CR16  0  -0.284  25.9045  29.3390  16.3688
 P90  C5A   C  CR16  0  -0.263  24.4943  30.8837  14.5526
 P90  C5B   C  CR16  0  -0.248  26.5593  30.3209  15.6450
 P90  C36   C  CR6   0  -0.139  25.8515  31.1126  14.7456
 P90  C37   C  CT    0   0.550  26.5678  32.1580  13.9505
 P90  F38   F  F     0  -0.332  27.5300  32.7605  14.7025
 P90  F39   F  F     0  -0.328  25.7097  33.1323  13.5484
 P90  P40   P  P     0   1.314  27.4037  31.4323  12.4623
 P90  O41   O  OH1   0  -0.734  26.1779  30.8945  11.5884
 P90  O42   O  O     0  -0.682  28.4416  30.4445  12.8228
 P90  O43   O  OH1   0  -0.735  27.8449  32.7552  11.6983
 P90  N61   N  NR5   0  -0.407  22.7967  27.4347  19.1488
 P90  N62   N  N     0  -0.052  22.3578  26.3499  18.5134
 P90  N63   N  N     0  -0.303  21.7848  25.5626  19.3348
 P90  C7A   C  CR56  0   0.116  21.8269  26.1302  20.5757
 P90  C7B   C  CR56  0   0.389  22.4839  27.3576  20.4707
 P90  C8A   C  CR16  0  -0.289  21.3415  25.6709  21.8044
 P90  C8B   C  CR16  0  -0.269  22.6871  28.1851  21.5797
 P90  C9A   C  CR16  0  -0.267  21.5392  26.4809  22.8979
 P90  C9B   C  CR16  0  -0.262  22.2029  27.7203  22.7821
 P90  C51   C  CR5   0   0.029  24.6962  28.8797  19.1896
 P90  S52   S  S2    0   0.257  25.1419  30.5234  19.5583
 P90  N53   N  N     0  -0.364  25.5237  27.9768  19.5720
 P90  C54   C  CR56  0   0.345  26.6137  28.5294  20.1978
 P90  C55   C  CR56  0  -0.222  26.5921  29.9305  20.2858
 P90  C56   C  CR16  0  -0.280  27.6259  30.6429  20.8846
 P90  C57   C  CR16  0  -0.262  28.6884  29.9223  21.3967
 P90  C58   C  CR16  0  -0.256  28.7227  28.5240  21.3163
 P90  C59   C  CR16  0  -0.305  27.6953  27.8197  20.7222
 P90  C12   C  CH2   0  -0.519  22.4530  29.7363  18.4018
 P90  C13   C  C1    0  -0.191  21.1359  29.4202  17.7726
 P90  C14   C  C1    0  -0.304  20.6127  30.1331  16.7742
 P90  C15   C  CR6   0   0.155  19.3154  29.9234  16.1264
 P90  C1A   C  CR16  0  -0.316  18.9123  30.8214  15.1356
 P90  C1B   C  CR16  0  -0.326  18.4594  28.8652  16.4478
 P90  C2A   C  CR16  0  -0.241  17.6921  30.6776  14.4905
 P90  C2B   C  CR16  0  -0.233  17.2420  28.7202  15.8044
 P90  C16   C  CR16  0  -0.269  16.8509  29.6258  14.8235
 P90  H321  H  HCH2  0   0.288  22.9056  27.7795  16.4812
 P90  H322  H  HCH2  0   0.289  24.4367  27.1813  17.0993
 P90  H4A   H  HCR6  0   0.268  22.7958  29.7213  15.1154
 P90  H4B   H  HCR6  0   0.266  26.4792  28.7234  17.0491
 P90  H5A   H  HCR6  0   0.271  23.9250  31.4633  13.8391
 P90  H5B   H  HCR6  0   0.270  27.6215  30.4616  15.7925
 P90  H41   H  HOH1  0   0.505  26.0276  29.9413  11.6493
 P90  H43   H  HOH1  0   0.508  28.5562  32.6371  11.0524
 P90  H8A   H  HCR6  0   0.275  20.8338  24.7191  21.8846
 P90  H8B   H  HCR6  0   0.274  23.1917  29.1399  21.5223
 P90  H9A   H  HCR6  0   0.267  21.1834  26.1673  23.8698
 P90  H9B   H  HCR6  0   0.271  22.3371  28.3253  23.6688
 P90  H56   H  HCR6  0   0.278  27.6020  31.7223  20.9482
 P90  H57   H  HCR6  0   0.269  29.5083  30.4482  21.8670
 P90  H58   H  HCR6  0   0.267  29.5698  27.9907  21.7264
 P90  H59   H  HCR6  0   0.270  27.7172  26.7400  20.6552
 P90  H121  H  HCH2  0   0.284  22.9244  30.5675  17.8713
 P90  H122  H  HCH2  0   0.282  22.2818  30.0780  19.4283
 P90  H13   H  H     0   0.255  20.5760  28.5939  18.1997
 P90  H14   H  H     0   0.252  21.1881  30.9696  16.3858
 P90  H1A   H  HCR6  0   0.255  19.5654  31.6439  14.8673
 P90  H1B   H  HCR6  0   0.248  18.7394  28.1423  17.2039
 P90  H2A   H  HCR6  0   0.258  17.3998  31.3887  13.7287
 P90  H2B   H  HCR6  0   0.259  16.5921  27.8960  16.0689
 P90  H16   H  HCR6  0   0.259  15.8974  29.5102  14.3250

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    1.548  0.020  1.548
 P90  C1   N61   single    1.463  0.020  1.463
 P90  C1   C51   single    1.514  0.020  1.514
 P90  C1   C12   single    1.542  0.020  1.542
 P90  C32  C33   single    1.504  0.020  1.504
 P90  C32  H321  single    0.970  0.020  1.090
 P90  C32  H322  single    0.970  0.020  1.090
 P90  C33  C4A   aromatic  1.391  0.020  1.391
 P90  C33  C4B   aromatic  1.393  0.020  1.393
 P90  C4A  C5A   aromatic  1.386  0.020  1.386
 P90  C4A  H4A   single    0.930  0.020  1.080
 P90  C4B  C5B   aromatic  1.384  0.020  1.384
 P90  C4B  H4B   single    0.930  0.020  1.080
 P90  C5A  C36   aromatic  1.390  0.020  1.390
 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    1.496  0.020  1.496
 P90  C37  F38   single    1.362  0.020  1.362
 P90  C37  F39   single    1.359  0.020  1.359
 P90  C37  P40   single    1.855  0.020  1.855
 P90  P40  O41   single    1.599  0.020  1.599
 P90  P40  O42   double    1.478  0.020  1.478
 P90  P40  O43   single    1.590  0.020  1.590
 P90  O41  H41   single    0.850  0.020  0.980
 P90  O43  H43   single    0.850  0.020  0.980
 P90  N61  N62   aromatic  1.332  0.020  1.332
 P90  N61  C7B   aromatic  1.361  0.020  1.361
 P90  N62  N63   aromatic  1.274  0.020  1.274
 P90  N63  C7A   aromatic  1.365  0.020  1.365
 P90  C7A  C7B   aromatic  1.396  0.020  1.396
 P90  C7A  C8A   aromatic  1.399  0.020  1.399
 P90  C7B  C8B   aromatic  1.399  0.020  1.399
 P90  C8A  C9A   aromatic  1.375  0.020  1.375
 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  1.411  0.020  1.411
 P90  C9A  H9A   single    0.930  0.020  1.080
 P90  C9B  H9B   single    0.930  0.020  1.080
 P90  C51  S52   aromatic  1.742  0.020  1.742
 P90  C51  N53   aromatic  1.283  0.020  1.283
 P90  S52  C55   aromatic  1.727  0.020  1.727
 P90  N53  C54   aromatic  1.373  0.020  1.373
 P90  C54  C55   aromatic  1.404  0.020  1.404
 P90  C54  C59   aromatic  1.396  0.020  1.396
 P90  C55  C56   aromatic  1.391  0.020  1.391
 P90  C56  C57   aromatic  1.382  0.020  1.382
 P90  C56  H56   single    0.930  0.020  1.080
 P90  C57  C58   aromatic  1.401  0.020  1.401
 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    1.334  0.020  1.334
 P90  C13  H13   single    0.930  0.020  1.080
 P90  C14  C15   single    1.465  0.020  1.465
 P90  C14  H14   single    0.930  0.020  1.080
 P90  C15  C1A   aromatic  1.397  0.020  1.397
 P90  C15  C1B   aromatic  1.399  0.020  1.399
 P90  C1A  C2A   aromatic  1.388  0.020  1.388
 P90  C1A  H1A   single    0.930  0.020  1.080
 P90  C1B  C2B   aromatic  1.385  0.020  1.385
 P90  C1B  H1B   single    0.930  0.020  1.080
 P90  C2A  C16   aromatic  1.387  0.020  1.387
 P90  C2A  H2A   single    0.930  0.020  1.080
 P90  C2B  C16   aromatic  1.391  0.020  1.391
 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   111.57  3.000
 P90  C12   C1   N61   108.85  3.000
 P90  C51   C1   N61   106.60  3.000
 P90  C12   C1   C32   111.95  3.000
 P90  C51   C1   C32   108.61  3.000
 P90  N61   C1   C32   109.10  3.000
 P90  H322  C32  H321  107.25  3.000
 P90  H322  C32  C33   109.90  3.000
 P90  H321  C32  C33   109.42  3.000
 P90  H322  C32  C1    108.30  3.000
 P90  H321  C32  C1    108.67  3.000
 P90  C33   C32  C1    113.13  3.000
 P90  C4B   C33  C4A   118.21  3.000
 P90  C4B   C33  C32   121.43  3.000
 P90  C4A   C33  C32   120.35  3.000
 P90  H4A   C4A  C5A   119.15  3.000
 P90  H4A   C4A  C33   119.57  3.000
 P90  C5A   C4A  C33   121.27  3.000
 P90  H4B   C4B  C5B   118.74  3.000
 P90  H4B   C4B  C33   120.21  3.000
 P90  C5B   C4B  C33   121.04  3.000
 P90  H5A   C5A  C36   121.17  3.000
 P90  H5A   C5A  C4A   118.98  3.000
 P90  C36   C5A  C4A   119.85  3.000
 P90  H5B   C5B  C36   120.91  3.000
 P90  H5B   C5B  C4B   119.03  3.000
 P90  C36   C5B  C4B   120.05  3.000
 P90  C37   C36  C5B   119.83  3.000
 P90  C37   C36  C5A   120.58  3.000
 P90  C5B   C36  C5A   119.52  3.000
 P90  P40   C37  F39   109.12  3.000
 P90  P40   C37  F38   107.32  3.000
 P90  F39   C37  F38   107.00  3.000
 P90  P40   C37  C36   111.64  3.000
 P90  F39   C37  C36   110.85  3.000
 P90  F38   C37  C36   110.73  3.000
 P90  O43   P40  O42   118.59  3.000
 P90  O43   P40  O41   103.30  3.000
 P90  O42   P40  O41   116.56  3.000
 P90  O43   P40  C37   100.67  3.000
 P90  O42   P40  C37   112.48  3.000
 P90  O41   P40  C37   102.99  3.000
 P90  H41   O41  P40   114.61  3.000
 P90  H43   O43  P40   115.02  3.000
 P90  C7B   N61  N62   109.98  3.000
 P90  C7B   N61  C1    128.14  3.000
 P90  N62   N61  C1    121.74  3.000
 P90  N63   N62  N61   110.12  3.000
 P90  C7A   N63  N62   108.37  3.000
 P90  C8A   C7A  C7B   121.20  3.000
 P90  C8A   C7A  N63   130.64  3.000
 P90  C7B   C7A  N63   108.16  3.000
 P90  C8B   C7B  C7A   121.93  3.000
 P90  C8B   C7B  N61   134.71  3.000
 P90  C7A   C7B  N61   103.36  3.000
 P90  H8A   C8A  C9A   121.79  3.000
 P90  H8A   C8A  C7A   121.12  3.000
 P90  C9A   C8A  C7A   117.08  3.000
 P90  H8B   C8B  C9B   120.56  3.000
 P90  H8B   C8B  C7B   123.24  3.000
 P90  C9B   C8B  C7B   116.21  3.000
 P90  H9A   C9A  C9B   118.90  3.000
 P90  H9A   C9A  C8A   119.77  3.000
 P90  C9B   C9A  C8A   121.33  3.000
 P90  H9B   C9B  C9A   118.85  3.000
 P90  H9B   C9B  C8B   118.90  3.000
 P90  C9A   C9B  C8B   122.25  3.000
 P90  N53   C51  S52   115.84  3.000
 P90  N53   C51  C1    122.16  3.000
 P90  S52   C51  C1    121.99  3.000
 P90  C55   S52  C51    88.86  3.000
 P90  C54   N53  C51   111.38  3.000
 P90  C59   C54  C55   119.72  3.000
 P90  C59   C54  N53   125.57  3.000
 P90  C55   C54  N53   114.71  3.000
 P90  C56   C55  C54   121.78  3.000
 P90  C56   C55  S52   129.01  3.000
 P90  C54   C55  S52   109.21  3.000
 P90  H56   C56  C57   121.03  3.000
 P90  H56   C56  C55   121.34  3.000
 P90  C57   C56  C55   117.63  3.000
 P90  H57   C57  C58   119.45  3.000
 P90  H57   C57  C56   119.36  3.000
 P90  C58   C57  C56   121.19  3.000
 P90  H58   C58  C59   119.64  3.000
 P90  H58   C58  C57   119.31  3.000
 P90  C59   C58  C57   121.05  3.000
 P90  H59   C59  C58   121.39  3.000
 P90  H59   C59  C54   119.99  3.000
 P90  C58   C59  C54   118.62  3.000
 P90  H122  C12  H121  106.56  3.000
 P90  H122  C12  C13   108.84  3.000
 P90  H121  C12  C13   109.69  3.000
 P90  H122  C12  C1    108.74  3.000
 P90  H121  C12  C1    109.01  3.000
 P90  C13   C12  C1    113.75  3.000
 P90  H13   C13  C14   119.94  3.000
 P90  H13   C13  C12   116.75  3.000
 P90  C14   C13  C12   123.24  3.000
 P90  H14   C14  C15   114.89  3.000
 P90  H14   C14  C13   118.11  3.000
 P90  C15   C14  C13   127.00  3.000
 P90  C1B   C15  C1A   118.23  3.000
 P90  C1B   C15  C14   123.27  3.000
 P90  C1A   C15  C14   118.50  3.000
 P90  H1A   C1A  C2A   119.56  3.000
 P90  H1A   C1A  C15   119.31  3.000
 P90  C2A   C1A  C15   121.12  3.000
 P90  H1B   C1B  C2B   118.81  3.000
 P90  H1B   C1B  C15   120.49  3.000
 P90  C2B   C1B  C15   120.70  3.000
 P90  H2A   C2A  C16   120.22  3.000
 P90  H2A   C2A  C1A   119.77  3.000
 P90  C16   C2A  C1A   120.01  3.000
 P90  H2B   C2B  C16   119.95  3.000
 P90  H2B   C2B  C1B   119.61  3.000
 P90  C16   C2B  C1B   120.44  3.000
 P90  H16   C16  C2B   120.20  3.000
 P90  H16   C16  C2A   120.31  3.000
 P90  C2B   C16  C2A   119.49  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    -99.07  30.0  2
 P90  Var_02    F38  C37  C36  C5A   144.99  30.0  2
 P90  Var_03    C1A  C15  C14  C13   176.88  30.0  2
 P90  Var_04    C15  C14  C13  C12  -177.97   0.0  2
 P90  Var_05    O41  P40  C37  C36    64.18  30.0  3
 P90  Var_06    C14  C13  C12  C1   -126.60  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

