# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 02:59:20 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(c3)C(=O)N4CCC[C@@H]4c5scc(C)n5
#
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
 8FP  8FP  N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide  ligand  93  49  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8FP
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
 8FP  C2   C  CR6   0   0.405  -2.6699   2.7497  -1.1105
 8FP  O39  O  O2    0  -0.457  -1.4419   3.2603  -1.2297
 8FP  C40  C  CH3   0  -0.442  -0.9928   4.2020  -0.2716
 8FP  C3   C  CR16  0  -0.314  -3.0278   1.7766  -2.0488
 8FP  C4   C  CR16  0  -0.230  -4.2609   1.1631  -1.9808
 8FP  C5   C  CR6   0  -0.232  -5.1499   1.5110  -0.9679
 8FP  C6   C  CR16  0  -0.210  -4.8180   2.5006  -0.0534
 8FP  C7   C  CR16  0  -0.372  -3.5865   3.1290  -0.1259
 8FP  S8   S  S     0   1.377  -6.6046   0.5551  -0.6998
 8FP  O9   O  OS    0  -0.661  -7.6458   1.3920  -0.1184
 8FP  O10  O  OS    0  -0.657  -6.8988  -0.1529  -1.9407
 8FP  N11  N  N     0  -0.591  -6.1211  -0.4877   0.4766
 8FP  C12  C  CH2   0  -0.268  -7.0071  -0.7853   1.5986
 8FP  C13  C  CH1   0  -0.250  -8.2547  -1.6022   1.2615
 8FP  C14  C  CH3   0  -0.665  -7.9177  -2.9307   0.5961
 8FP  C15  C  CH3   0  -0.657  -9.0587  -1.8188   2.5392
 8FP  C16  C  CH2   0  -0.364  -4.9698  -1.3355   0.1945
 8FP  C17  C  CH1   0   0.045  -3.6803  -0.7993   0.8177
 8FP  O18  O  OH1   0  -0.657  -3.6703  -0.9062   2.2224
 8FP  C19  C  CH1   0  -0.093  -2.4342  -1.4067   0.1632
 8FP  N20  N  NH1   0  -0.643  -1.2700  -0.6756   0.6046
 8FP  C21  C  C     0   0.548  -0.3026  -0.2315  -0.2191
 8FP  O22  O  O     0  -0.472  -0.3358  -0.3333  -1.4340
 8FP  C32  C  CH2   0  -0.556  -2.2600  -2.9118   0.4247
 8FP  C33  C  CR16  0  -0.306   0.1925  -3.4715   0.3449
 8FP  C34  C  CR16  0  -0.234   1.3283  -3.8841  -0.3391
 8FP  C35  C  CR16  0  -0.272   1.2351  -4.2906  -1.6630
 8FP  C36  C  CR16  0  -0.241  -0.0018  -4.2853  -2.2954
 8FP  C37  C  CR16  0  -0.298  -1.1321  -3.8640  -1.6097
 8FP  C38  C  CR6   0   0.154  -1.0493  -3.4473  -0.2839
 8FP  C51  C  CR6   0  -0.015   0.8631   0.3999   0.4735
 8FP  C52  C  CR16  0  -0.287   0.7153   1.1976   1.6051
 8FP  C53  C  CR16  0  -0.232   1.8287   1.7587   2.2128
 8FP  C54  C  CR16  0  -0.259   3.0966   1.4973   1.7173
 8FP  C55  C  CR6   0  -0.033   3.2503   0.7030   0.5843
 8FP  C56  C  CR16  0  -0.304   2.1310   0.1849  -0.0534
 8FP  C58  C  C     0   0.519   4.5967   0.4635  -0.0139
 8FP  O59  O  O     0  -0.468   4.8045   0.6835  -1.1978
 8FP  N60  N  NT    0  -0.500   5.5647   0.0224   0.8160
 8FP  C61  C  CH2   0  -0.278   5.3643  -0.6269   2.1147
 8FP  C69  C  CH2   0  -0.471   6.4695  -1.6729   2.1414
 8FP  C70  C  CH2   0  -0.470   7.6123  -0.9707   1.4207
 8FP  C62  C  CH1   0  -0.110   6.9036  -0.2113   0.2878
 8FP  C63  C  CR5   0   0.079   7.5880   1.0703  -0.0635
 8FP  N64  N  N     0  -0.400   8.5505   1.1770  -0.9151
 8FP  C65  C  CR5   0   0.312   9.0501   2.4558  -0.9600
 8FP  C66  C  CR15  0  -0.549   8.4391   3.3272  -0.1149
 8FP  S67  S  S2    0   0.207   7.1987   2.5336   0.7679
 8FP  C68  C  CH3   0  -0.725  10.1711   2.7767  -1.8888
 8FP  H1   H  HCH3  0   0.266   0.0283   4.4536  -0.5445
 8FP  H2   H  HCH3  0   0.238  -1.5961   5.1126  -0.2820
 8FP  H3   H  HCH3  0   0.231  -0.9957   3.7833   0.7376
 8FP  H4   H  HCR6  0   0.277  -2.3206   1.4906  -2.8151
 8FP  H5   H  HCR6  0   0.289  -4.5114   0.4018  -2.7073
 8FP  H6   H  HCR6  0   0.286  -5.5038   2.7825   0.7348
 8FP  H7   H  HCR6  0   0.294  -3.3547   3.8948   0.6011
 8FP  H8   H  HCH2  0   0.249  -6.3980  -1.3301   2.3227
 8FP  H9   H  HCH2  0   0.258  -7.2949   0.1468   2.0874
 8FP  H10  H  HCH1  0   0.225  -8.8712  -1.0164   0.5714
 8FP  H11  H  HCH3  0   0.216  -7.2881  -3.5464   1.2436
 8FP  H12  H  HCH3  0   0.236  -8.8260  -3.4966   0.3838
 8FP  H13  H  HCH3  0   0.232  -7.3970  -2.7931  -0.3524
 8FP  H14  H  HCH3  0   0.229  -9.3396  -0.8720   3.0037
 8FP  H15  H  HCH3  0   0.233  -9.9766  -2.3706   2.3333
 8FP  H16  H  HCH3  0   0.218  -8.4848  -2.3923   3.2710
 8FP  H17  H  HCH2  0   0.279  -5.1884  -2.3431   0.5555
 8FP  H18  H  HCH2  0   0.270  -4.8371  -1.4489  -0.8844
 8FP  H19  H  HCH1  0   0.259  -3.6257   0.2711   0.6147
 8FP  H20  H  HOH1  0   0.450  -3.7762  -1.8294   2.4766
 8FP  H21  H  HCH1  0   0.270  -2.5250  -1.2456  -0.9128
 8FP  H22  H  HNH1  0   0.399  -1.1044  -0.6529   1.5991
 8FP  H23  H  HCH2  0   0.251  -2.1656  -3.0920   1.4995
 8FP  H24  H  HCH2  0   0.268  -3.1560  -3.4415   0.0902
 8FP  H26  H  HCR6  0   0.248   2.2866  -3.8903   0.1647
 8FP  H27  H  HCR6  0   0.251   2.1194  -4.6145  -2.1967
 8FP  H28  H  HCR6  0   0.251  -0.0871  -4.6084  -3.3252
 8FP  H29  H  HCR6  0   0.242  -2.0921  -3.8591  -2.1141
 8FP  H30  H  HCR6  0   0.264  -0.2683   1.4064   2.0080
 8FP  H31  H  HCR6  0   0.271   1.7079   2.3985   3.0764
 8FP  H32  H  HCR6  0   0.268   3.9607   1.9306   2.2052
 8FP  H33  H  HCR6  0   0.263   2.2449  -0.4221  -0.9423
 8FP  H34  H  HCH2  0   0.250   5.4865   0.0895   2.9307
 8FP  H35  H  HCH2  0   0.267   4.3688  -1.0601   2.1900
 8FP  H36  H  HCH2  0   0.262   6.7277  -1.9723   3.1559
 8FP  H37  H  HCH2  0   0.248   6.1570  -2.5633   1.5924
 8FP  H38  H  HCH2  0   0.247   8.1092  -0.2699   2.0954
 8FP  H39  H  HCH2  0   0.270   8.3690  -1.6465   1.0272
 8FP  H40  H  HCH1  0   0.287   6.8611  -0.8309  -0.6129
 8FP  H41  H  HCR5  0   0.300   8.6457   4.3772   0.0206
 8FP  H42  H  HCH3  0   0.249   9.9004   2.5505  -2.9210
 8FP  H43  H  HCH3  0   0.246  10.4413   3.8292  -1.8312
 8FP  H44  H  HCH3  0   0.249  11.0563   2.1860  -1.6476
 8FP  H25  H  HCR6  0   0.244   0.2757  -3.1662   1.3815

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
 8FP  C68  C65  single    1.491  0.020  1.491
 8FP  C35  C36  aromatic  1.389  0.020  1.389
 8FP  C35  C34  aromatic  1.388  0.020  1.388
 8FP  C36  C37  aromatic  1.388  0.020  1.388
 8FP  C65  N64  aromatic  1.374  0.020  1.374
 8FP  C65  C66  aromatic  1.359  0.020  1.359
 8FP  N64  C63  aromatic  1.290  0.020  1.290
 8FP  C34  C33  aromatic  1.388  0.020  1.388
 8FP  C37  C38  aromatic  1.392  0.020  1.392
 8FP  C69  C70  single    1.523  0.020  1.523
 8FP  C69  C61  single    1.522  0.020  1.522
 8FP  C70  C62  single    1.537  0.020  1.537
 8FP  C7   C6   aromatic  1.384  0.020  1.384
 8FP  C7   C2   aromatic  1.398  0.020  1.398
 8FP  O39  C2   single    1.335  0.020  1.335
 8FP  O39  C40  single    1.417  0.020  1.417
 8FP  C33  C38  aromatic  1.392  0.020  1.392
 8FP  C66  S67  aromatic  1.717  0.020  1.717
 8FP  C38  C32  single    1.502  0.020  1.502
 8FP  C6   C5   aromatic  1.388  0.020  1.388
 8FP  O9   S8   double    1.457  0.020  1.457
 8FP  C2   C3   aromatic  1.398  0.020  1.398
 8FP  C63  C62  single    1.495  0.020  1.495
 8FP  C63  S67  aromatic  1.727  0.020  1.727
 8FP  C3   C4   aromatic  1.379  0.020  1.379
 8FP  C5   C4   aromatic  1.392  0.020  1.392
 8FP  C5   S8   single    1.761  0.020  1.761
 8FP  C62  N60  single    1.458  0.020  1.458
 8FP  C61  N60  single    1.466  0.020  1.466
 8FP  C32  C19  single    1.538  0.020  1.538
 8FP  S8   O10  double    1.459  0.020  1.459
 8FP  S8   N11  single    1.645  0.020  1.645
 8FP  N60  C58  single    1.349  0.020  1.349
 8FP  C19  N20  single    1.444  0.020  1.444
 8FP  C19  C17  single    1.533  0.020  1.533
 8FP  C16  N11  single    1.457  0.020  1.457
 8FP  C16  C17  single    1.529  0.020  1.529
 8FP  N11  C12  single    1.460  0.020  1.460
 8FP  C58  O59  double    1.222  0.020  1.222
 8FP  C58  C55  single    1.493  0.020  1.493
 8FP  N20  C21  single    1.346  0.020  1.346
 8FP  C56  C55  aromatic  1.388  0.020  1.388
 8FP  C56  C51  aromatic  1.390  0.020  1.390
 8FP  C17  O18  single    1.409  0.020  1.409
 8FP  C21  O22  double    1.220  0.020  1.220
 8FP  C21  C51  single    1.496  0.020  1.496
 8FP  C55  C54  aromatic  1.392  0.020  1.392
 8FP  C12  C13  single    1.529  0.020  1.529
 8FP  C51  C52  aromatic  1.392  0.020  1.392
 8FP  C54  C53  aromatic  1.386  0.020  1.386
 8FP  C14  C13  single    1.524  0.020  1.524
 8FP  C13  C15  single    1.525  0.020  1.525
 8FP  C52  C53  aromatic  1.387  0.020  1.387
 8FP  C40  H1   single    0.970  0.020  1.090
 8FP  C40  H2   single    0.970  0.020  1.090
 8FP  C40  H3   single    0.970  0.020  1.090
 8FP  C3   H4   single    0.930  0.020  1.080
 8FP  C4   H5   single    0.930  0.020  1.080
 8FP  C6   H6   single    0.930  0.020  1.080
 8FP  C7   H7   single    0.930  0.020  1.080
 8FP  C12  H8   single    0.970  0.020  1.090
 8FP  C12  H9   single    0.970  0.020  1.090
 8FP  C13  H10  single    0.970  0.020  1.090
 8FP  C14  H11  single    0.970  0.020  1.090
 8FP  C14  H12  single    0.970  0.020  1.090
 8FP  C14  H13  single    0.970  0.020  1.090
 8FP  C15  H14  single    0.970  0.020  1.090
 8FP  C15  H15  single    0.970  0.020  1.090
 8FP  C15  H16  single    0.970  0.020  1.090
 8FP  C16  H17  single    0.970  0.020  1.090
 8FP  C16  H18  single    0.970  0.020  1.090
 8FP  C17  H19  single    0.970  0.020  1.090
 8FP  O18  H20  single    0.850  0.020  0.980
 8FP  C19  H21  single    0.970  0.020  1.090
 8FP  N20  H22  single    0.860  0.020  1.020
 8FP  C32  H23  single    0.970  0.020  1.090
 8FP  C32  H24  single    0.970  0.020  1.090
 8FP  C33  H25  single    0.930  0.020  1.080
 8FP  C34  H26  single    0.930  0.020  1.080
 8FP  C35  H27  single    0.930  0.020  1.080
 8FP  C36  H28  single    0.930  0.020  1.080
 8FP  C37  H29  single    0.930  0.020  1.080
 8FP  C52  H30  single    0.930  0.020  1.080
 8FP  C53  H31  single    0.930  0.020  1.080
 8FP  C54  H32  single    0.930  0.020  1.080
 8FP  C56  H33  single    0.930  0.020  1.080
 8FP  C61  H34  single    0.970  0.020  1.090
 8FP  C61  H35  single    0.970  0.020  1.090
 8FP  C69  H36  single    0.970  0.020  1.090
 8FP  C69  H37  single    0.970  0.020  1.090
 8FP  C70  H38  single    0.970  0.020  1.090
 8FP  C70  H39  single    0.970  0.020  1.090
 8FP  C62  H40  single    0.970  0.020  1.090
 8FP  C66  H41  single    0.930  0.020  1.080
 8FP  C68  H42  single    0.970  0.020  1.090
 8FP  C68  H43  single    0.970  0.020  1.090
 8FP  C68  H44  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
 8FP  C7   C2   C3   119.58  3.000
 8FP  C3   C2   O39  116.20  3.000
 8FP  C7   C2   O39  124.21  3.000
 8FP  C40  O39  C2   119.04  3.000
 8FP  H3   C40  H2   109.07  3.000
 8FP  H3   C40  H1   108.86  3.000
 8FP  H2   C40  H1   108.88  3.000
 8FP  H3   C40  O39  111.66  3.000
 8FP  H2   C40  O39  111.88  3.000
 8FP  H1   C40  O39  106.38  3.000
 8FP  H4   C3   C4   120.14  3.000
 8FP  H4   C3   C2   119.49  3.000
 8FP  C4   C3   C2   120.36  3.000
 8FP  H5   C4   C5   121.11  3.000
 8FP  H5   C4   C3   119.15  3.000
 8FP  C5   C4   C3   119.73  3.000
 8FP  S8   C5   C6   118.97  3.000
 8FP  S8   C5   C4   120.18  3.000
 8FP  C6   C5   C4   120.33  3.000
 8FP  H6   C6   C7   118.92  3.000
 8FP  H6   C6   C5   120.94  3.000
 8FP  C7   C6   C5   120.13  3.000
 8FP  H7   C7   C6   118.49  3.000
 8FP  H7   C7   C2   121.69  3.000
 8FP  C6   C7   C2   119.81  3.000
 8FP  N11  S8   O10  111.10  3.000
 8FP  N11  S8   O9   106.79  3.000
 8FP  O10  S8   O9   118.30  3.000
 8FP  N11  S8   C5   102.14  3.000
 8FP  O10  S8   C5   107.49  3.000
 8FP  O9   S8   C5   109.83  3.000
 8FP  C16  N11  C12  120.63  3.000
 8FP  C12  N11  S8   120.03  3.000
 8FP  C16  N11  S8   117.56  3.000
 8FP  H9   C12  H8   106.04  3.000
 8FP  H9   C12  C13  109.88  3.000
 8FP  H8   C12  C13  109.56  3.000
 8FP  H9   C12  N11  109.28  3.000
 8FP  H8   C12  N11  105.83  3.000
 8FP  C13  C12  N11  115.76  3.000
 8FP  H10  C13  C15  107.89  3.000
 8FP  H10  C13  C14  108.40  3.000
 8FP  C15  C13  C14  111.02  3.000
 8FP  H10  C13  C12  108.21  3.000
 8FP  C15  C13  C12  108.75  3.000
 8FP  C14  C13  C12  112.44  3.000
 8FP  H13  C14  H12  107.08  3.000
 8FP  H13  C14  H11  108.13  3.000
 8FP  H12  C14  H11  107.61  3.000
 8FP  H13  C14  C13  112.05  3.000
 8FP  H12  C14  C13  110.67  3.000
 8FP  H11  C14  C13  111.09  3.000
 8FP  H16  C15  H15  107.64  3.000
 8FP  H16  C15  H14  107.78  3.000
 8FP  H15  C15  H14  107.62  3.000
 8FP  H16  C15  C13  111.02  3.000
 8FP  H15  C15  C13  110.95  3.000
 8FP  H14  C15  C13  111.65  3.000
 8FP  H18  C16  H17  104.76  3.000
 8FP  H18  C16  C17  109.65  3.000
 8FP  H17  C16  C17  110.94  3.000
 8FP  H18  C16  N11  110.32  3.000
 8FP  H17  C16  N11  108.34  3.000
 8FP  C17  C16  N11  112.54  3.000
 8FP  H19  C17  C19  105.58  3.000
 8FP  H19  C17  O18  105.05  3.000
 8FP  C19  C17  O18  112.94  3.000
 8FP  H19  C17  C16  108.08  3.000
 8FP  O18  C17  C16  112.69  3.000
 8FP  C19  C17  C16  111.87  3.000
 8FP  H20  O18  C17  109.58  3.000
 8FP  H21  C19  C32  108.75  3.000
 8FP  H21  C19  N20  107.08  3.000
 8FP  C32  C19  N20  110.63  3.000
 8FP  H21  C19  C17  107.14  3.000
 8FP  N20  C19  C17  108.92  3.000
 8FP  C32  C19  C17  114.03  3.000
 8FP  H22  N20  C21  118.56  3.000
 8FP  H22  N20  C19  116.44  3.000
 8FP  C21  N20  C19  124.02  3.000
 8FP  C51  C21  O22  121.18  3.000
 8FP  C51  C21  N20  114.59  3.000
 8FP  O22  C21  N20  124.23  3.000
 8FP  H24  C32  H23  106.95  3.000
 8FP  H24  C32  C38  110.10  3.000
 8FP  H23  C32  C38  109.59  3.000
 8FP  H24  C32  C19  109.23  3.000
 8FP  H23  C32  C19  109.76  3.000
 8FP  C38  C32  C19  111.11  3.000
 8FP  H25  C33  C38  119.70  3.000
 8FP  H25  C33  C34  119.48  3.000
 8FP  C38  C33  C34  120.82  3.000
 8FP  H26  C34  C35  120.10  3.000
 8FP  H26  C34  C33  119.77  3.000
 8FP  C35  C34  C33  120.13  3.000
 8FP  H27  C35  C36  120.27  3.000
 8FP  H27  C35  C34  120.20  3.000
 8FP  C36  C35  C34  119.52  3.000
 8FP  H28  C36  C37  119.77  3.000
 8FP  H28  C36  C35  120.13  3.000
 8FP  C37  C36  C35  120.10  3.000
 8FP  H29  C37  C38  119.62  3.000
 8FP  H29  C37  C36  119.51  3.000
 8FP  C38  C37  C36  120.87  3.000
 8FP  C37  C38  C33  118.55  3.000
 8FP  C33  C38  C32  120.82  3.000
 8FP  C37  C38  C32  120.55  3.000
 8FP  C56  C51  C52  119.58  3.000
 8FP  C52  C51  C21  122.37  3.000
 8FP  C56  C51  C21  118.05  3.000
 8FP  H30  C52  C53  119.20  3.000
 8FP  H30  C52  C51  120.61  3.000
 8FP  C53  C52  C51  120.18  3.000
 8FP  H31  C53  C54  119.95  3.000
 8FP  H31  C53  C52  119.97  3.000
 8FP  C54  C53  C52  120.09  3.000
 8FP  H32  C54  C55  120.45  3.000
 8FP  H32  C54  C53  119.57  3.000
 8FP  C55  C54  C53  119.97  3.000
 8FP  C58  C55  C56  118.89  3.000
 8FP  C56  C55  C54  119.84  3.000
 8FP  C58  C55  C54  121.15  3.000
 8FP  H33  C56  C55  120.11  3.000
 8FP  H33  C56  C51  119.61  3.000
 8FP  C55  C56  C51  120.24  3.000
 8FP  N60  C58  O59  122.20  3.000
 8FP  O59  C58  C55  120.85  3.000
 8FP  N60  C58  C55  116.94  3.000
 8FP  C62  N60  C61  112.06  3.000
 8FP  C61  N60  C58  126.28  3.000
 8FP  C62  N60  C58  119.23  3.000
 8FP  H35  C61  H34  108.16  3.000
 8FP  H35  C61  C69  112.92  3.000
 8FP  H34  C61  C69  110.87  3.000
 8FP  H35  C61  N60  111.27  3.000
 8FP  H34  C61  N60  110.86  3.000
 8FP  C69  C61  N60  102.75  3.000
 8FP  H37  C69  H36  108.18  3.000
 8FP  H37  C69  C70  110.67  3.000
 8FP  H36  C69  C70  112.94  3.000
 8FP  H37  C69  C61  110.11  3.000
 8FP  H36  C69  C61  112.18  3.000
 8FP  C70  C69  C61  102.70  3.000
 8FP  H39  C70  H38  107.79  3.000
 8FP  H39  C70  C62  111.16  3.000
 8FP  H38  C70  C62  110.37  3.000
 8FP  H39  C70  C69  113.99  3.000
 8FP  H38  C70  C69  110.18  3.000
 8FP  C62  C70  C69  103.33  3.000
 8FP  H40  C62  C63  108.05  3.000
 8FP  H40  C62  C70  110.18  3.000
 8FP  C63  C62  C70  112.69  3.000
 8FP  H40  C62  N60  110.69  3.000
 8FP  C63  C62  N60  111.60  3.000
 8FP  C70  C62  N60  103.63  3.000
 8FP  S67  C63  N64  114.58  3.000
 8FP  S67  C63  C62  120.66  3.000
 8FP  N64  C63  C62  124.60  3.000
 8FP  C65  N64  C63  111.72  3.000
 8FP  C68  C65  C66  125.98  3.000
 8FP  C66  C65  N64  114.40  3.000
 8FP  C68  C65  N64  119.62  3.000
 8FP  H41  C66  S67  121.58  3.000
 8FP  H41  C66  C65  128.04  3.000
 8FP  S67  C66  C65  110.37  3.000
 8FP  C66  S67  C63   88.93  3.000
 8FP  H44  C68  H43  108.09  3.000
 8FP  H44  C68  H42  107.35  3.000
 8FP  H43  C68  H42  108.20  3.000
 8FP  H44  C68  C65  110.84  3.000
 8FP  H43  C68  C65  111.22  3.000
 8FP  H42  C68  C65  111.00  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
 8FP  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 8FP  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 8FP  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 8FP  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 8FP  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 8FP  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 8FP  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 8FP  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 8FP  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 8FP  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 8FP  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 8FP  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 8FP  CONST_13  C54  C55  C56  C51     0.00   0.0  0
 8FP  CONST_14  C54  C53  C52  C51     0.00   0.0  0
 8FP  CONST_15  C55  C56  C51  C52     0.00   0.0  0
 8FP  CONST_16  C55  C54  C53  C52     0.00   0.0  0
 8FP  CONST_17  C56  C55  C54  C53     0.00   0.0  0
 8FP  CONST_18  C56  C51  C52  C53     0.00   0.0  0
 8FP  CONST_19  C66  C65  N64  C63     0.00   0.0  0
 8FP  CONST_20  C65  C66  S67  C63     0.00   0.0  0
 8FP  CONST_21  S67  C66  C65  N64     0.00   0.0  0
 8FP  CONST_22  C66  S67  C63  N64     0.00   0.0  0
 8FP  CONST_23  S67  C63  N64  C65     0.00   0.0  0
 8FP  CONST_24  C65  N64  C63  C62   180.00   0.0  0
 8FP  CONST_25  C66  S67  C63  C62   180.00   0.0  0
 8FP  CONST_26  C6   C7   C2   O39   180.00   0.0  0
 8FP  CONST_27  C4   C3   C2   O39   180.00   0.0  0
 8FP  CONST_28  S8   C5   C4   C3    180.00   0.0  0
 8FP  CONST_29  S8   C5   C6   C7    180.00   0.0  0
 8FP  CONST_30  C55  C56  C51  C21   180.00   0.0  0
 8FP  CONST_31  C53  C52  C51  C21   180.00   0.0  0
 8FP  CONST_32  C36  C37  C38  C32   180.00   0.0  0
 8FP  CONST_33  C34  C33  C38  C32   180.00   0.0  0
 8FP  CONST_34  C58  C55  C56  C51   180.00   0.0  0
 8FP  CONST_35  C58  C55  C54  C53   180.00   0.0  0
 8FP  CONST_36  C68  C65  N64  C63   180.00   0.0  0
 8FP  CONST_37  C68  C65  C66  S67   180.00   0.0  0
 8FP  CONST_38  C62  N60  C58  C55   180.00   0.0  0
 8FP  CONST_40  H6   C6   C7   C2    180.00   0.0  0
 8FP  CONST_41  H5   C4   C3   C2    180.00   0.0  0
 8FP  CONST_42  H7   C7   C2   C3    180.00   0.0  0
 8FP  CONST_43  H4   C3   C4   C5    180.00   0.0  0
 8FP  CONST_44  H27  C35  C34  C33   180.00   0.0  0
 8FP  CONST_45  H29  C37  C38  C33   180.00   0.0  0
 8FP  CONST_46  H28  C36  C35  C34   180.00   0.0  0
 8FP  CONST_47  H25  C33  C34  C35   180.00   0.0  0
 8FP  CONST_48  H26  C34  C35  C36   180.00   0.0  0
 8FP  CONST_49  H31  C53  C52  C51   180.00   0.0  0
 8FP  CONST_50  H33  C56  C51  C52   180.00   0.0  0
 8FP  CONST_51  H32  C54  C53  C52   180.00   0.0  0
 8FP  CONST_52  H30  C52  C53  C54   180.00   0.0  0
 8FP  CONST_53  H41  C66  S67  C63   180.00   0.0  0
 8FP  CONST_54  C62  N60  C58  O59     0.00   0.0  0
 8FP  CONST_56  C51  C21  N20  C19   180.00   0.0  0
 8FP  CONST_57  H22  N20  C21  C51     0.00   0.0  0
 8FP  CONST_58  O22  C21  N20  C19     0.00   0.0  0
 8FP  Var_01    C70  C69  C61  N60    35.48  30.0  1
 8FP  Var_02    C62  C70  C69  C61   -38.97  30.0  1
 8FP  Var_03    C62  N60  C61  C69   -19.24  30.0  1
 8FP  Var_04    N60  C58  C55  C54    52.04  30.0  2
 8FP  Var_05    C7   C2   O39  C40     3.15  30.0  2
 8FP  Var_06    O9   S8   C5   C4   -152.28  30.0  2
 8FP  Var_07    C37  C38  C32  C19   -85.81  30.0  3
 8FP  Var_08    C56  C51  C21  N20   143.02  30.0  2
 8FP  Var_09    H42  C68  C65  N64    58.05  30.0  2
 8FP  Var_10    C16  N11  S8   C5    -57.67  30.0  3
 8FP  Var_11    H1   C40  O39  C2    178.29  30.0  3
 8FP  Var_12    C17  C16  N11  S8     99.82  30.0  2
 8FP  Var_13    C13  C12  N11  S8     69.25  30.0  3
 8FP  Var_14    C14  C13  C12  N11    56.62  30.0  3
 8FP  Var_15    H11  C14  C13  C12    59.56  30.0  3
 8FP  Var_16    H14  C15  C13  C12    58.03  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
 8FP  chir_01  C17  C19  C16  O18  negativ
 8FP  chir_02  C19  N20  C32  C17  negativ
 8FP  chir_03  C62  C70  C63  N60  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
 8FP  plan-1  C62  0.020
 8FP  plan-1  C63  0.020
 8FP  plan-1  N64  0.020
 8FP  plan-1  C65  0.020
 8FP  plan-1  C66  0.020
 8FP  plan-1  S67  0.020
 8FP  plan-1  C68  0.020
 8FP  plan-1  H41  0.020
 8FP  plan-2  C2   0.020
 8FP  plan-2  O39  0.020
 8FP  plan-2  C3   0.020
 8FP  plan-2  C4   0.020
 8FP  plan-2  C5   0.020
 8FP  plan-2  C6   0.020
 8FP  plan-2  C7   0.020
 8FP  plan-2  S8   0.020
 8FP  plan-2  H4   0.020
 8FP  plan-2  H5   0.020
 8FP  plan-2  H6   0.020
 8FP  plan-2  H7   0.020
 8FP  plan-3  C32  0.020
 8FP  plan-3  C33  0.020
 8FP  plan-3  C34  0.020
 8FP  plan-3  C35  0.020
 8FP  plan-3  C36  0.020
 8FP  plan-3  C37  0.020
 8FP  plan-3  C38  0.020
 8FP  plan-3  H26  0.020
 8FP  plan-3  H27  0.020
 8FP  plan-3  H28  0.020
 8FP  plan-3  H29  0.020
 8FP  plan-3  H25  0.020
 8FP  plan-4  C21  0.020
 8FP  plan-4  C51  0.020
 8FP  plan-4  C52  0.020
 8FP  plan-4  C53  0.020
 8FP  plan-4  C54  0.020
 8FP  plan-4  C55  0.020
 8FP  plan-4  C56  0.020
 8FP  plan-4  C58  0.020
 8FP  plan-4  H30  0.020
 8FP  plan-4  H31  0.020
 8FP  plan-4  H32  0.020
 8FP  plan-4  H33  0.020
 8FP  plan-5  C55  0.020
 8FP  plan-5  C58  0.020
 8FP  plan-5  O59  0.020
 8FP  plan-5  N60  0.020
 8FP  plan-5  C61  0.020
 8FP  plan-5  C62  0.020
 8FP  plan-6  C19  0.020
 8FP  plan-6  N20  0.020
 8FP  plan-6  C21  0.020
 8FP  plan-6  O22  0.020
 8FP  plan-6  C51  0.020
 8FP  plan-6  H22  0.020

