# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 00:42:04 2020
#   Inital geometry file: a 285 line input string
#   Ligand name: (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
#
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
 FX8  FX8  (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  125  65  .  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_FX8
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
 FX8  N1   N  NH1   0  -0.649    7.4791    3.0785   0.0157
 FX8  C4   C  C     0   0.593    5.6928    1.4927   0.0431
 FX8  C5   C  CH3   0  -0.643    5.8652    5.1118  -1.3601
 FX8  C6   C  CH3   0  -0.681    3.9596    3.5154  -1.4019
 FX8  C7   C  CH3   0  -0.651    6.0578    2.9870  -2.6413
 FX8  C10  C  CR15  0  -0.216    4.3388   -0.2775   0.9589
 FX8  C13  C  CH2   0  -0.306    3.8623    1.9737   1.7033
 FX8  C15  C  C     0   0.590    3.7745   -0.7945  -0.3611
 FX8  C20  C  CR6   0   0.404    2.2778   -4.6818  -0.4794
 FX8  C21  C  CR16  0  -0.444    2.0709   -6.0372  -0.2506
 FX8  C22  C  CR6   0   0.112    2.8425   -6.9975  -0.9119
 FX8  C24  C  CR16  0  -0.269    4.0081   -5.2306  -2.0440
 FX8  C26  C  CR5   0   0.323    3.5305   -9.4210  -0.4341
 FX8  C28  C  CR15  0  -0.222    1.6906  -10.6234  -0.2800
 FX8  C2   C  CH1   0  -0.185    6.0402    2.9754  -0.0768
 FX8  C3   C  CT    0  -0.086    5.4858    3.6289  -1.3768
 FX8  N8   N  NR5   0  -0.471    4.6941    1.1291   0.8600
 FX8  O9   O  O     0  -0.494    6.3316    0.6566  -0.5846
 FX8  C11  C  CH2   0  -0.521    3.2546   -0.3001   2.0411
 FX8  C12  C  CR15  0   0.030    2.6419    1.0884   1.9589
 FX8  O14  O  OH1   0  -0.662    1.9390    1.3928   3.1306
 FX8  O16  O  O     0  -0.482    3.0874   -0.0926  -1.0872
 FX8  N17  N  NH1   0  -0.626    4.0258   -2.0874  -0.5979
 FX8  C18  C  CH2   0  -0.318    3.4534   -2.8090  -1.7146
 FX8  C19  C  CR6   0  -0.045    3.2535   -4.2642  -1.4000
 FX8  C23  C  CR16  0  -0.325    3.8149   -6.5863  -1.8160
 FX8  C25  C  CR5   0  -0.316    2.6200   -8.4214  -0.6541
 FX8  N27  N  N     0  -0.373    2.9813  -10.6576  -0.2271
 FX8  S29  S  S2    0   0.223    1.0239   -9.0773  -0.5900
 FX8  C31  C  C     0   0.500    8.1095    3.8792   0.8864
 FX8  C32  C  CT    0   0.283    9.6040    3.8209   0.8470
 FX8  O33  O  O     0  -0.491    7.5501    4.6282   1.6734
 FX8  F34  F  F     0  -0.342   10.0999    2.9281  -0.0733
 FX8  C35  C  CH2   0  -0.518   10.3918    5.0663   1.0668
 FX8  C36  C  CH2   0  -0.517   10.3794    3.9869   2.1078
 FX8  O37  O  O2    0  -0.454    1.5953   -3.7060   0.1404
 FX8  C38  C  CH2   0  -0.227    0.4561   -4.0380   0.9145
 FX8  O39  O  O2    0  -0.479   -0.3589   -1.8219   0.6176
 FX8  C40  C  CH2   0  -0.181   -0.6870   -0.5708   1.1673
 FX8  C41  C  CH2   0  -0.175   -0.6559    0.4799   0.0880
 FX8  O42  O  O2    0  -0.483   -1.7205    0.2806  -0.8044
 FX8  C43  C  CH2   0  -0.159   -0.0460   -2.7860   1.5836
 FX8  C44  C  CH2   0  -0.156   -1.7457    1.2240  -1.8447
 FX8  C45  C  CH2   0  -0.306   -3.0056    1.0386  -2.6639
 FX8  N46  N  NT    0  -0.418   -4.2253    1.2409  -1.9059
 FX8  C47  C  CH2   0  -0.287   -4.4586    2.6343  -1.5868
 FX8  C48  C  CH2   0  -0.324   -5.6950    2.7984  -0.7247
 FX8  N49  N  NT    0  -0.515   -6.8470    2.2330  -1.4035
 FX8  C50  C  CH2   0  -0.335   -6.6203    0.8235  -1.7284
 FX8  C51  C  CH2   0  -0.284   -5.3785    0.6849  -2.5836
 FX8  C52  C  CR6   0   0.350   -8.0965    2.5562  -0.9018
 FX8  C53  C  CR16  0  -0.406   -8.3218    3.0550   0.3540
 FX8  C54  C  CR6   0   0.394   -9.6363    3.3641   0.7518
 FX8  N55  N  N     0  -0.441  -10.6395    3.1689  -0.0851
 FX8  N56  N  N     0  -0.283  -10.4535    2.7358  -1.3136
 FX8  C57  C  CR6   0   0.369   -9.2462    2.4423  -1.7460
 FX8  N58  N  NH2   0  -0.825   -9.1217    2.0170  -3.0335
 FX8  C59  C  CR6   0  -0.106   -9.9724    3.8923   2.0878
 FX8  C60  C  CR6   0   0.352  -11.3113    4.1576   2.4561
 FX8  C61  C  CR16  0  -0.347  -11.5921    4.6586   3.7300
 FX8  C62  C  CR16  0  -0.250  -10.5785    4.9030   4.6359
 FX8  C63  C  CR16  0  -0.267   -9.2555    4.6509   4.2880
 FX8  C64  C  CR16  0  -0.341   -8.9718    4.1530   3.0306
 FX8  O65  O  OH1   0  -0.641  -12.3434    3.9507   1.6357
 FX8  H1   H  HNH1  0   0.402    8.0261    2.4631  -0.5653
 FX8  H2   H  HCH3  0   0.234    5.4253    5.6167  -2.2223
 FX8  H3   H  HCH3  0   0.228    5.5017    5.6089  -0.4585
 FX8  H4   H  HCH3  0   0.230    6.9446    5.2571  -1.4146
 FX8  H5   H  HCH3  0   0.251    3.6160    2.4798  -1.3764
 FX8  H6   H  HCH3  0   0.230    3.5028    4.0492  -0.5656
 FX8  H7   H  HCH3  0   0.240    3.5726    3.9649  -2.3182
 FX8  H8   H  HCH3  0   0.237    5.7626    1.9446  -2.7529
 FX8  H9   H  HCH3  0   0.230    5.6881    3.5282  -3.5144
 FX8  H10  H  HCH3  0   0.222    7.1481    3.0361  -2.6707
 FX8  H11  H  HCR5  0   0.289    5.2033   -0.8753   1.2593
 FX8  H12  H  HCH2  0   0.254    4.3630    2.2122   2.6471
 FX8  H13  H  HCH2  0   0.266    3.5870    2.9034   1.2117
 FX8  H14  H  HCR6  0   0.278    1.3233   -6.3677   0.4588
 FX8  H15  H  HCR6  0   0.260    4.7573   -4.9159  -2.7602
 FX8  H16  H  HCR5  0   0.302    1.0552  -11.4874  -0.1415
 FX8  H17  H  HCH1  0   0.283    5.6339    3.5337   0.7667
 FX8  H18  H  HCH2  0   0.278    2.5340   -1.1042   1.8900
 FX8  H19  H  HCH2  0   0.267    3.7136   -0.4415   3.0224
 FX8  H20  H  HCR5  0   0.233    1.9943    1.1445   1.0757
 FX8  H21  H  HOH1  0   0.457    1.4462    2.2074   2.9926
 FX8  H22  H  HNH1  0   0.402    4.6671   -2.5799   0.0031
 FX8  H23  H  HCH2  0   0.262    2.5039   -2.3377  -1.9695
 FX8  H24  H  HCH2  0   0.256    4.0989   -2.7252  -2.5938
 FX8  H25  H  HCR6  0   0.259    4.3996   -7.3117  -2.3650
 FX8  H26  H  HCH3  0   0.255    5.4851   -9.5499  -1.3150
 FX8  H27  H  HCH3  0   0.249    5.3074   -8.2465  -0.1458
 FX8  H28  H  HCH3  0   0.257    5.4232   -9.9207   0.4015
 FX8  H29  H  HCH2  0   0.285   11.2899    5.1813   0.4735
 FX8  H30  H  HCH2  0   0.273    9.8448    5.9802   1.2561
 FX8  H31  H  HCH2  0   0.273    9.8236    4.1492   3.0214
 FX8  H32  H  HCH2  0   0.285   11.2693    3.3793   2.2114
 FX8  H33  H  HCH2  0   0.236   -0.3167   -4.4837   0.2782
 FX8  H34  H  HCH2  0   0.236    0.6998   -4.7600   1.7006
 FX8  H35  H  HCH2  0   0.213   -1.6743   -0.5921   1.6507
 FX8  H36  H  HCH2  0   0.205    0.0338   -0.2798   1.9437
 FX8  H37  H  HCH2  0   0.202   -0.7256    1.4682   0.5662
 FX8  H38  H  HCH2  0   0.207    0.3150    0.4430  -0.4291
 FX8  H39  H  HCH2  0   0.221   -0.9204   -3.0589   2.1910
 FX8  H40  H  HCH2  0   0.205    0.7164   -2.4107   2.2808
 FX8  H41  H  HCH2  0   0.201   -1.6824    2.2451  -1.4434
 FX8  H42  H  HCH2  0   0.212   -0.8794    1.1043  -2.5106
 FX8  H43  H  HCH2  0   0.204   -2.9451    1.7108  -3.5362
 FX8  H44  H  HCH2  0   0.239   -3.0161    0.0198  -3.0608
 FX8  H46  H  HCH2  0   0.247   -3.6113    3.0365  -1.0291
 FX8  H47  H  HCH2  0   0.200   -4.5640    3.2486  -2.4979
 FX8  H48  H  HCH2  0   0.225   -5.5216    2.3225   0.2510
 FX8  H49  H  HCH2  0   0.262   -5.8661    3.8618  -0.5507
 FX8  H50  H  HCH2  0   0.236   -6.5037    0.2408  -0.8047
 FX8  H51  H  HCH2  0   0.268   -7.4772    0.4159  -2.2621
 FX8  H52  H  HCH2  0   0.197   -5.5611    1.1653  -3.5610
 FX8  H53  H  HCH2  0   0.246   -5.2044   -0.3763  -2.7743
 FX8  H54  H  HCR6  0   0.287   -7.4957    3.1826   1.0364
 FX8  H55  H  HNH2  0   0.392   -9.9218    2.1949  -3.6211
 FX8  H56  H  HNH2  0   0.394   -8.2415    2.2212  -3.4821
 FX8  H57  H  HCR6  0   0.261  -12.6243    4.8521   3.9945
 FX8  H58  H  HCR6  0   0.259  -10.8222    5.2933   5.6156
 FX8  H59  H  HCR6  0   0.254   -8.4536    4.8405   4.9882
 FX8  H60  H  HCR6  0   0.255   -7.9357    3.9678   2.7820
 FX8  H61  H  HOH1  0   0.471  -11.9735    3.6030   0.7767
 FX8  C30  C  CH3   0  -0.744    5.0140   -9.2701  -0.3707

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
 FX8  C35  C36  single    1.500  0.020  1.500
 FX8  C35  C32  single    1.490  0.020  1.490
 FX8  C36  C32  single    1.489  0.020  1.489
 FX8  C32  F34  single    1.375  0.020  1.375
 FX8  C32  C31  single    1.496  0.020  1.496
 FX8  O33  C31  double    1.222  0.020  1.222
 FX8  C31  N1   single    1.340  0.020  1.340
 FX8  O65  C60  single    1.334  0.020  1.334
 FX8  N1   C2   single    1.446  0.020  1.446
 FX8  C7   C3   single    1.529  0.020  1.529
 FX8  C61  C60  aromatic  1.397  0.020  1.397
 FX8  C61  C62  aromatic  1.381  0.020  1.381
 FX8  C60  C59  aromatic  1.414  0.020  1.414
 FX8  N56  N55  aromatic  1.316  0.020  1.316
 FX8  N56  C57  aromatic  1.316  0.020  1.316
 FX8  N55  C54  aromatic  1.321  0.020  1.321
 FX8  C2   C3   single    1.557  0.020  1.557
 FX8  C2   C4   single    1.528  0.020  1.528
 FX8  C3   C6   single    1.531  0.020  1.531
 FX8  C3   C5   single    1.531  0.020  1.531
 FX8  C62  C63  aromatic  1.391  0.020  1.391
 FX8  N58  C57  single    1.362  0.020  1.362
 FX8  C59  C54  single    1.475  0.020  1.475
 FX8  C59  C64  aromatic  1.399  0.020  1.399
 FX8  C57  C52  aromatic  1.431  0.020  1.431
 FX8  C54  C53  aromatic  1.408  0.020  1.408
 FX8  C4   O9   double    1.225  0.020  1.225
 FX8  C4   N8   single    1.341  0.020  1.341
 FX8  C63  C64  aromatic  1.382  0.020  1.382
 FX8  C53  C52  aromatic  1.370  0.020  1.370
 FX8  C52  N49  single    1.385  0.020  1.385
 FX8  O14  C12  single    1.400  0.020  1.400
 FX8  C50  N49  single    1.464  0.020  1.464
 FX8  C50  C51  single    1.514  0.020  1.514
 FX8  C13  N8   single    1.455  0.020  1.455
 FX8  C13  C12  single    1.529  0.020  1.529
 FX8  N8   C10  single    1.454  0.020  1.454
 FX8  N49  C48  single    1.452  0.020  1.452
 FX8  C12  C11  single    1.520  0.020  1.520
 FX8  C51  N46  single    1.449  0.020  1.449
 FX8  C10  C11  single    1.532  0.020  1.532
 FX8  C10  C15  single    1.526  0.020  1.526
 FX8  C48  C47  single    1.516  0.020  1.516
 FX8  N46  C47  single    1.448  0.020  1.448
 FX8  N46  C45  single    1.450  0.020  1.450
 FX8  C15  O16  double    1.221  0.020  1.221
 FX8  C15  N17  single    1.338  0.020  1.338
 FX8  C45  C44  single    1.514  0.020  1.514
 FX8  N17  C18  single    1.448  0.020  1.448
 FX8  C18  C19  single    1.502  0.020  1.502
 FX8  O42  C44  single    1.405  0.020  1.405
 FX8  O42  C41  single    1.403  0.020  1.403
 FX8  C19  C24  aromatic  1.385  0.020  1.385
 FX8  C19  C20  aromatic  1.405  0.020  1.405
 FX8  C41  C40  single    1.507  0.020  1.507
 FX8  C24  C23  aromatic  1.388  0.020  1.388
 FX8  C40  O39  single    1.405  0.020  1.405
 FX8  O39  C43  single    1.400  0.020  1.400
 FX8  O37  C20  single    1.342  0.020  1.342
 FX8  O37  C38  single    1.417  0.020  1.417
 FX8  C20  C21  aromatic  1.390  0.020  1.390
 FX8  C23  C22  aromatic  1.390  0.020  1.390
 FX8  C38  C43  single    1.506  0.020  1.506
 FX8  C21  C22  aromatic  1.398  0.020  1.398
 FX8  C22  C25  single    1.464  0.020  1.464
 FX8  C25  S29  aromatic  1.727  0.020  1.727
 FX8  C25  C26  aromatic  1.370  0.020  1.370
 FX8  S29  C28  aromatic  1.712  0.020  1.712
 FX8  C26  C30  single    1.493  0.020  1.493
 FX8  C26  N27  aromatic  1.369  0.020  1.369
 FX8  C28  N27  aromatic  1.292  0.020  1.292
 FX8  N1   H1   single    0.860  0.020  1.020
 FX8  C5   H2   single    0.970  0.020  1.090
 FX8  C5   H3   single    0.970  0.020  1.090
 FX8  C5   H4   single    0.970  0.020  1.090
 FX8  C6   H5   single    0.970  0.020  1.090
 FX8  C6   H6   single    0.970  0.020  1.090
 FX8  C6   H7   single    0.970  0.020  1.090
 FX8  C7   H8   single    0.970  0.020  1.090
 FX8  C7   H9   single    0.970  0.020  1.090
 FX8  C7   H10  single    0.970  0.020  1.090
 FX8  C10  H11  single    0.970  0.020  1.090
 FX8  C13  H12  single    0.970  0.020  1.090
 FX8  C13  H13  single    0.970  0.020  1.090
 FX8  C21  H14  single    0.930  0.020  1.080
 FX8  C24  H15  single    0.930  0.020  1.080
 FX8  C28  H16  single    0.930  0.020  1.080
 FX8  C2   H17  single    0.970  0.020  1.090
 FX8  C11  H18  single    0.970  0.020  1.090
 FX8  C11  H19  single    0.970  0.020  1.090
 FX8  C12  H20  single    0.970  0.020  1.090
 FX8  O14  H21  single    0.850  0.020  0.980
 FX8  N17  H22  single    0.860  0.020  1.020
 FX8  C18  H23  single    0.970  0.020  1.090
 FX8  C18  H24  single    0.970  0.020  1.090
 FX8  C23  H25  single    0.930  0.020  1.080
 FX8  C30  H26  single    0.970  0.020  1.090
 FX8  C30  H27  single    0.970  0.020  1.090
 FX8  C30  H28  single    0.970  0.020  1.090
 FX8  C35  H29  single    0.970  0.020  1.090
 FX8  C35  H30  single    0.970  0.020  1.090
 FX8  C36  H31  single    0.970  0.020  1.090
 FX8  C36  H32  single    0.970  0.020  1.090
 FX8  C38  H33  single    0.970  0.020  1.090
 FX8  C38  H34  single    0.970  0.020  1.090
 FX8  C40  H35  single    0.970  0.020  1.090
 FX8  C40  H36  single    0.970  0.020  1.090
 FX8  C41  H37  single    0.970  0.020  1.090
 FX8  C41  H38  single    0.970  0.020  1.090
 FX8  C43  H39  single    0.970  0.020  1.090
 FX8  C43  H40  single    0.970  0.020  1.090
 FX8  C44  H41  single    0.970  0.020  1.090
 FX8  C44  H42  single    0.970  0.020  1.090
 FX8  C45  H43  single    0.970  0.020  1.090
 FX8  C45  H44  single    0.970  0.020  1.090
 FX8  C47  H46  single    0.970  0.020  1.090
 FX8  C47  H47  single    0.970  0.020  1.090
 FX8  C48  H48  single    0.970  0.020  1.090
 FX8  C48  H49  single    0.970  0.020  1.090
 FX8  C50  H50  single    0.970  0.020  1.090
 FX8  C50  H51  single    0.970  0.020  1.090
 FX8  C51  H52  single    0.970  0.020  1.090
 FX8  C51  H53  single    0.970  0.020  1.090
 FX8  C53  H54  single    0.930  0.020  1.080
 FX8  N58  H55  single    0.890  0.020  1.040
 FX8  N58  H56  single    0.890  0.020  1.040
 FX8  C61  H57  single    0.930  0.020  1.080
 FX8  C62  H58  single    0.930  0.020  1.080
 FX8  C63  H59  single    0.930  0.020  1.080
 FX8  C64  H60  single    0.930  0.020  1.080
 FX8  O65  H61  single    0.850  0.020  0.980

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
 FX8  H1   N1   C31  118.94  3.000
 FX8  H1   N1   C2   117.38  3.000
 FX8  C31  N1   C2   123.53  3.000
 FX8  O9   C4   N8   121.03  3.000
 FX8  N8   C4   C2   118.72  3.000
 FX8  O9   C4   C2   120.24  3.000
 FX8  H4   C5   H3   108.07  3.000
 FX8  H4   C5   H2   107.32  3.000
 FX8  H3   C5   H2   107.90  3.000
 FX8  H4   C5   C3   111.95  3.000
 FX8  H3   C5   C3   111.57  3.000
 FX8  H2   C5   C3   109.85  3.000
 FX8  H7   C6   H6   107.05  3.000
 FX8  H7   C6   H5   107.38  3.000
 FX8  H6   C6   H5   108.31  3.000
 FX8  H7   C6   C3   109.68  3.000
 FX8  H6   C6   C3   111.60  3.000
 FX8  H5   C6   C3   112.58  3.000
 FX8  H10  C7   H9   107.12  3.000
 FX8  H10  C7   H8   108.12  3.000
 FX8  H9   C7   H8   107.51  3.000
 FX8  H10  C7   C3   112.14  3.000
 FX8  H9   C7   C3   109.06  3.000
 FX8  H8   C7   C3   112.65  3.000
 FX8  H11  C10  C11  110.95  3.000
 FX8  H11  C10  N8   110.76  3.000
 FX8  C11  C10  N8   103.60  3.000
 FX8  H11  C10  C15  110.18  3.000
 FX8  C11  C10  C15  110.14  3.000
 FX8  N8   C10  C15  111.05  3.000
 FX8  H13  C13  H12  108.63  3.000
 FX8  H13  C13  C12  111.62  3.000
 FX8  H12  C13  C12  110.30  3.000
 FX8  H13  C13  N8   112.28  3.000
 FX8  H12  C13  N8   111.40  3.000
 FX8  C12  C13  N8   102.54  3.000
 FX8  N17  C15  O16  123.76  3.000
 FX8  N17  C15  C10  114.27  3.000
 FX8  O16  C15  C10  121.84  3.000
 FX8  O37  C20  C19  116.07  3.000
 FX8  O37  C20  C21  123.86  3.000
 FX8  C19  C20  C21  120.07  3.000
 FX8  H14  C21  C22  118.78  3.000
 FX8  H14  C21  C20  120.55  3.000
 FX8  C22  C21  C20  120.65  3.000
 FX8  C25  C22  C23  120.57  3.000
 FX8  C25  C22  C21  120.05  3.000
 FX8  C23  C22  C21  119.38  3.000
 FX8  H15  C24  C23  119.25  3.000
 FX8  H15  C24  C19  118.78  3.000
 FX8  C23  C24  C19  121.96  3.000
 FX8  C30  C26  N27  118.93  3.000
 FX8  N27  C26  C25  114.63  3.000
 FX8  C30  C26  C25  126.42  3.000
 FX8  H16  C28  S29  121.06  3.000
 FX8  H16  C28  N27  124.09  3.000
 FX8  S29  C28  N27  114.85  3.000
 FX8  H17  C2   C3   107.36  3.000
 FX8  H17  C2   C4   110.58  3.000
 FX8  C3   C2   C4   113.08  3.000
 FX8  H17  C2   N1   106.55  3.000
 FX8  C4   C2   N1   106.89  3.000
 FX8  C3   C2   N1   112.21  3.000
 FX8  C2   C3   C7   112.40  3.000
 FX8  C2   C3   C6   109.73  3.000
 FX8  C7   C3   C6   109.16  3.000
 FX8  C6   C3   C5   108.61  3.000
 FX8  C2   C3   C5   108.01  3.000
 FX8  C7   C3   C5   108.85  3.000
 FX8  C13  N8   C10  112.49  3.000
 FX8  C10  N8   C4   119.07  3.000
 FX8  C13  N8   C4   128.44  3.000
 FX8  H19  C11  H18  107.86  3.000
 FX8  H19  C11  C12  109.65  3.000
 FX8  H18  C11  C12  113.57  3.000
 FX8  H19  C11  C10  109.82  3.000
 FX8  H18  C11  C10  112.37  3.000
 FX8  C12  C11  C10  103.51  3.000
 FX8  H20  C12  O14  111.50  3.000
 FX8  H20  C12  C11  109.17  3.000
 FX8  O14  C12  C11  110.84  3.000
 FX8  H20  C12  C13  107.88  3.000
 FX8  C11  C12  C13  102.48  3.000
 FX8  O14  C12  C13  114.50  3.000
 FX8  H21  O14  C12  108.74  3.000
 FX8  H22  N17  C18  117.92  3.000
 FX8  H22  N17  C15  119.10  3.000
 FX8  C18  N17  C15  122.95  3.000
 FX8  H24  C18  H23  107.03  3.000
 FX8  H24  C18  C19  108.73  3.000
 FX8  H23  C18  C19  110.60  3.000
 FX8  H24  C18  N17  110.40  3.000
 FX8  H23  C18  N17  108.01  3.000
 FX8  C19  C18  N17  111.96  3.000
 FX8  C18  C19  C24  120.40  3.000
 FX8  C24  C19  C20  118.40  3.000
 FX8  C18  C19  C20  121.17  3.000
 FX8  H25  C23  C24  119.77  3.000
 FX8  H25  C23  C22  120.67  3.000
 FX8  C24  C23  C22  119.54  3.000
 FX8  S29  C25  C26  109.35  3.000
 FX8  C26  C25  C22  129.56  3.000
 FX8  S29  C25  C22  121.09  3.000
 FX8  C28  N27  C26  111.76  3.000
 FX8  C25  S29  C28   89.41  3.000
 FX8  O33  C31  C32  119.87  3.000
 FX8  O33  C31  N1   124.69  3.000
 FX8  C32  C31  N1   115.44  3.000
 FX8  C36  C32  C35   60.44  3.000
 FX8  C36  C32  F34  116.82  3.000
 FX8  C35  C32  F34  116.80  3.000
 FX8  F34  C32  C31  113.78  3.000
 FX8  C36  C32  C31  119.56  3.000
 FX8  C35  C32  C31  119.45  3.000
 FX8  H30  C35  H29  115.19  3.000
 FX8  H30  C35  C36  118.84  3.000
 FX8  H29  C35  C36  117.63  3.000
 FX8  H30  C35  C32  117.69  3.000
 FX8  H29  C35  C32  116.53  3.000
 FX8  C36  C35  C32   59.76  3.000
 FX8  H32  C36  H31  115.20  3.000
 FX8  H32  C36  C35  117.62  3.000
 FX8  H31  C36  C35  118.86  3.000
 FX8  H32  C36  C32  116.51  3.000
 FX8  H31  C36  C32  117.66  3.000
 FX8  C35  C36  C32   59.79  3.000
 FX8  C38  O37  C20  119.38  3.000
 FX8  H34  C38  H33  107.80  3.000
 FX8  H34  C38  C43  107.66  3.000
 FX8  H33  C38  C43  111.16  3.000
 FX8  H34  C38  O37  111.59  3.000
 FX8  H33  C38  O37  110.19  3.000
 FX8  C43  C38  O37  108.42  3.000
 FX8  C43  O39  C40  113.28  3.000
 FX8  H36  C40  H35  106.47  3.000
 FX8  H36  C40  C41  107.94  3.000
 FX8  H35  C40  C41  110.30  3.000
 FX8  H36  C40  O39  111.04  3.000
 FX8  H35  C40  O39  111.37  3.000
 FX8  C41  C40  O39  109.62  3.000
 FX8  H38  C41  H37  106.87  3.000
 FX8  H38  C41  O42  111.45  3.000
 FX8  H37  C41  O42  110.85  3.000
 FX8  H38  C41  C40  109.35  3.000
 FX8  H37  C41  C40  108.29  3.000
 FX8  O42  C41  C40  109.93  3.000
 FX8  C44  O42  C41  112.90  3.000
 FX8  H40  C43  H39  106.62  3.000
 FX8  H40  C43  O39  110.95  3.000
 FX8  H39  C43  O39  111.99  3.000
 FX8  H40  C43  C38  109.54  3.000
 FX8  H39  C43  C38  107.72  3.000
 FX8  O39  C43  C38  109.90  3.000
 FX8  H42  C44  H41  106.08  3.000
 FX8  H42  C44  C45  108.34  3.000
 FX8  H41  C44  C45  111.06  3.000
 FX8  H42  C44  O42  111.18  3.000
 FX8  H41  C44  O42  110.64  3.000
 FX8  C45  C44  O42  109.47  3.000
 FX8  H44  C45  H43  106.34  3.000
 FX8  H44  C45  N46  108.16  3.000
 FX8  H43  C45  N46  112.00  3.000
 FX8  H44  C45  C44  108.57  3.000
 FX8  H43  C45  C44  107.91  3.000
 FX8  N46  C45  C44  113.57  3.000
 FX8  C51  N46  C47  110.13  3.000
 FX8  C47  N46  C45  112.63  3.000
 FX8  C51  N46  C45  111.81  3.000
 FX8  H47  C47  H46  106.91  3.000
 FX8  H47  C47  C48  109.34  3.000
 FX8  H46  C47  C48  107.62  3.000
 FX8  H47  C47  N46  111.65  3.000
 FX8  H46  C47  N46  110.01  3.000
 FX8  C48  C47  N46  111.14  3.000
 FX8  H49  C48  H48  107.76  3.000
 FX8  H49  C48  N49  109.25  3.000
 FX8  H48  C48  N49  111.81  3.000
 FX8  H49  C48  C47  108.91  3.000
 FX8  H48  C48  C47  109.22  3.000
 FX8  N49  C48  C47  109.83  3.000
 FX8  C52  N49  C50  116.41  3.000
 FX8  C50  N49  C48  110.84  3.000
 FX8  C52  N49  C48  117.12  3.000
 FX8  H51  C50  H50  107.29  3.000
 FX8  H51  C50  C51  109.53  3.000
 FX8  H50  C50  C51  109.84  3.000
 FX8  H51  C50  N49  110.33  3.000
 FX8  H50  C50  N49  109.90  3.000
 FX8  C51  C50  N49  109.91  3.000
 FX8  H53  C51  H52  107.13  3.000
 FX8  H53  C51  C50  108.56  3.000
 FX8  H52  C51  C50  108.93  3.000
 FX8  H53  C51  N46  109.13  3.000
 FX8  H52  C51  N46  112.26  3.000
 FX8  C50  C51  N46  110.70  3.000
 FX8  C57  C52  C53  115.95  3.000
 FX8  C53  C52  N49  124.44  3.000
 FX8  C57  C52  N49  119.52  3.000
 FX8  H54  C53  C54  120.68  3.000
 FX8  H54  C53  C52  119.79  3.000
 FX8  C54  C53  C52  119.51  3.000
 FX8  C59  C54  N55  116.97  3.000
 FX8  C59  C54  C53  123.17  3.000
 FX8  N55  C54  C53  119.85  3.000
 FX8  N56  N55  C54  122.20  3.000
 FX8  C57  N56  N55  120.66  3.000
 FX8  N58  C57  N56  117.67  3.000
 FX8  N58  C57  C52  120.62  3.000
 FX8  N56  C57  C52  121.72  3.000
 FX8  H56  N58  H55  113.42  3.000
 FX8  H56  N58  C57  115.91  3.000
 FX8  H55  N58  C57  115.05  3.000
 FX8  C64  C59  C60  117.82  3.000
 FX8  C64  C59  C54  120.93  3.000
 FX8  C60  C59  C54  121.25  3.000
 FX8  O65  C60  C61  117.43  3.000
 FX8  C61  C60  C59  119.67  3.000
 FX8  O65  C60  C59  122.90  3.000
 FX8  H57  C61  C62  120.51  3.000
 FX8  H57  C61  C60  118.57  3.000
 FX8  C62  C61  C60  120.92  3.000
 FX8  H58  C62  C63  120.39  3.000
 FX8  H58  C62  C61  119.49  3.000
 FX8  C63  C62  C61  120.12  3.000
 FX8  H59  C63  C64  120.01  3.000
 FX8  H59  C63  C62  120.77  3.000
 FX8  C64  C63  C62  119.22  3.000
 FX8  H60  C64  C63  117.88  3.000
 FX8  H60  C64  C59  119.89  3.000
 FX8  C63  C64  C59  122.24  3.000
 FX8  H61  O65  C60  107.25  3.000
 FX8  H28  C30  H27  108.30  3.000
 FX8  H28  C30  H26  107.33  3.000
 FX8  H27  C30  H26  107.67  3.000
 FX8  H28  C30  C26  110.06  3.000
 FX8  H27  C30  C26  111.83  3.000
 FX8  H26  C30  C26  111.48  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
 FX8  CONST_01  C23  C24  C19  C20     0.00   0.0  0
 FX8  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 FX8  CONST_03  C25  C22  C21  C20   180.00   0.0  0
 FX8  CONST_04  C24  C19  C20  C21     0.00   0.0  0
 FX8  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 FX8  CONST_08  C19  C24  C23  C22     0.00   0.0  0
 FX8  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 FX8  CONST_10  C28  S29  C25  C22   180.00   0.0  0
 FX8  CONST_11  N27  C26  C25  C22   180.00   0.0  0
 FX8  CONST_12  C25  C22  C23  C24   180.00   0.0  0
 FX8  CONST_14  C28  S29  C25  C26     0.00   0.0  0
 FX8  CONST_15  S29  C28  N27  C26     0.00   0.0  0
 FX8  CONST_16  C25  C26  N27  C28     0.00   0.0  0
 FX8  CONST_18  N27  C28  S29  C25     0.00   0.0  0
 FX8  CONST_19  S29  C25  C26  N27     0.00   0.0  0
 FX8  CONST_20  N55  N56  C57  C52     0.00   0.0  0
 FX8  CONST_21  N55  C54  C53  C52     0.00   0.0  0
 FX8  CONST_22  C59  C54  C53  C52   180.00   0.0  0
 FX8  CONST_23  N56  N55  C54  C53     0.00   0.0  0
 FX8  CONST_24  C60  C59  C54  C53   180.00   0.0  0
 FX8  CONST_25  C64  C59  C54  C53     0.00   0.0  0
 FX8  CONST_26  N56  C57  C52  C53     0.00   0.0  0
 FX8  CONST_27  C57  N56  N55  C54     0.00   0.0  0
 FX8  CONST_28  C61  C60  C59  C54   180.00   0.0  0
 FX8  CONST_29  C63  C64  C59  C54   180.00   0.0  0
 FX8  CONST_30  C57  C52  C53  C54     0.00   0.0  0
 FX8  CONST_31  C60  C59  C54  N55     0.00   0.0  0
 FX8  CONST_32  C64  C59  C54  N55   180.00   0.0  0
 FX8  CONST_33  C59  C54  N55  N56   180.00   0.0  0
 FX8  CONST_34  C62  C61  C60  C59     0.00   0.0  0
 FX8  CONST_35  C62  C63  C64  C59     0.00   0.0  0
 FX8  CONST_36  C63  C62  C61  C60     0.00   0.0  0
 FX8  CONST_37  C63  C64  C59  C60     0.00   0.0  0
 FX8  CONST_38  C64  C59  C60  C61     0.00   0.0  0
 FX8  CONST_39  C64  C63  C62  C61     0.00   0.0  0
 FX8  CONST_40  N56  C57  C52  N49   180.00   0.0  0
 FX8  CONST_41  C54  C53  C52  N49   180.00   0.0  0
 FX8  CONST_42  C18  C19  C20  C21   180.00   0.0  0
 FX8  CONST_43  O37  C20  C21  C22   180.00   0.0  0
 FX8  CONST_44  C30  C26  C25  C22     0.00   0.0  0
 FX8  CONST_45  O37  C20  C19  C24   180.00   0.0  0
 FX8  CONST_46  C30  C26  N27  C28   180.00   0.0  0
 FX8  CONST_47  C23  C24  C19  C18   180.00   0.0  0
 FX8  CONST_48  C30  C26  C25  S29   180.00   0.0  0
 FX8  CONST_49  N58  C57  C52  N49     0.00   0.0  0
 FX8  CONST_50  N58  C57  C52  C53   180.00   0.0  0
 FX8  CONST_51  O65  C60  C59  C54     0.00   0.0  0
 FX8  CONST_52  N58  C57  N56  N55   180.00   0.0  0
 FX8  CONST_53  O65  C60  C61  C62   180.00   0.0  0
 FX8  CONST_54  O65  C60  C59  C64   180.00   0.0  0
 FX8  CONST_55  H15  C24  C19  C20   180.00   0.0  0
 FX8  CONST_56  H25  C23  C22  C21   180.00   0.0  0
 FX8  CONST_57  H16  C28  N27  C26   180.00   0.0  0
 FX8  CONST_58  H14  C21  C20  C19   180.00   0.0  0
 FX8  CONST_59  H54  C53  C52  N49     0.00   0.0  0
 FX8  CONST_60  H60  C64  C59  C54     0.00   0.0  0
 FX8  CONST_61  H57  C61  C60  C59   180.00   0.0  0
 FX8  CONST_62  H59  C63  C64  C59   180.00   0.0  0
 FX8  CONST_63  H58  C62  C61  C60   180.00   0.0  0
 FX8  CONST_64  C2   C4   N8   C10   180.00   0.0  0
 FX8  CONST_65  O9   C4   N8   C10     0.00   0.0  0
 FX8  CONST_66  C2   C4   N8   C13     0.00   0.0  0
 FX8  CONST_67  O9   C4   N8   C13   180.00   0.0  0
 FX8  CONST_70  C18  N17  C15  C10   180.00   0.0  0
 FX8  CONST_71  C32  C31  N1   C2    180.00   0.0  0
 FX8  CONST_72  H22  N17  C15  C10     0.00   0.0  0
 FX8  CONST_73  H1   N1   C31  C32     0.00   0.0  0
 FX8  CONST_74  O33  C31  N1   C2      0.00   0.0  0
 FX8  CONST_75  C18  N17  C15  O16     0.00   0.0  0
 FX8  Var_01    C12  C13  N8   C10   -19.66  30.0  1
 FX8  Var_02    N49  C50  C51  N46    57.67  30.0  1
 FX8  Var_03    N49  C48  C47  N46   -57.44  30.0  1
 FX8  Var_04    C52  N49  C48  C47  -166.02  30.0  1
 FX8  Var_05    C50  C51  N46  C47   -57.94  30.0  1
 FX8  Var_06    C57  C52  N49  C48   158.34  30.0  3
 FX8  Var_07    C51  C50  N49  C48   -57.49  30.0  1
 FX8  Var_08    C51  N46  C47  C48    57.87  30.0  1
 FX8  Var_09    C36  C35  C32  C31   109.34  30.0  1
 FX8  Var_10    H31  C36  C35  C32  -107.01  30.0  1
 FX8  Var_11    C35  C32  C31  N1    143.56  30.0  1
 FX8  Var_12    N17  C18  C19  C20    69.62  30.0  2
 FX8  Var_13    H26  C30  C26  C25   -99.03  30.0  2
 FX8  Var_14    C19  C18  N17  C15  -149.48  30.0  3
 FX8  Var_15    C43  C38  O37  C20   175.39  30.0  3
 FX8  Var_16    N46  C45  C44  O42    61.55  30.0  2
 FX8  Var_17    O39  C43  C38  O37    58.49  30.0  3
 FX8  Var_18    O42  C41  C40  O39    69.33  30.0  2
 FX8  Var_19    C45  C44  O42  C41  -173.49  30.0  3
 FX8  Var_20    H8   C7   C3   C5   -175.83  30.0  3
 FX8  Var_21    H5   C6   C3   C5   -177.81  30.0  3
 FX8  Var_22    H2   C5   C3   C6    -56.75  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
 FX8  chir_01  C10  N8   C11  C15  negativ
 FX8  chir_02  C2   N1   C3   C4   negativ
 FX8  chir_03  C12  O14  C13  C11  negativ
 FX8  chir_04  C32  C36  F34  C31  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
 FX8  plan-1  C10  0.020
 FX8  plan-1  C15  0.020
 FX8  plan-1  O16  0.020
 FX8  plan-1  N17  0.020
 FX8  plan-1  C18  0.020
 FX8  plan-1  H22  0.020
 FX8  plan-2  N1   0.020
 FX8  plan-2  C2   0.020
 FX8  plan-2  C31  0.020
 FX8  plan-2  C32  0.020
 FX8  plan-2  O33  0.020
 FX8  plan-2  H1   0.020
 FX8  plan-3  C22  0.020
 FX8  plan-3  C26  0.020
 FX8  plan-3  C28  0.020
 FX8  plan-3  C25  0.020
 FX8  plan-3  N27  0.020
 FX8  plan-3  S29  0.020
 FX8  plan-3  H16  0.020
 FX8  plan-3  C30  0.020
 FX8  plan-4  C20  0.020
 FX8  plan-4  C21  0.020
 FX8  plan-4  C22  0.020
 FX8  plan-4  C24  0.020
 FX8  plan-4  C18  0.020
 FX8  plan-4  C19  0.020
 FX8  plan-4  C23  0.020
 FX8  plan-4  C25  0.020
 FX8  plan-4  O37  0.020
 FX8  plan-4  H14  0.020
 FX8  plan-4  H15  0.020
 FX8  plan-4  H25  0.020
 FX8  plan-5  C4   0.020
 FX8  plan-5  C10  0.020
 FX8  plan-5  C13  0.020
 FX8  plan-5  C2   0.020
 FX8  plan-5  N8   0.020
 FX8  plan-5  O9   0.020
 FX8  plan-6  N49  0.020
 FX8  plan-6  C52  0.020
 FX8  plan-6  C53  0.020
 FX8  plan-6  C54  0.020
 FX8  plan-6  N55  0.020
 FX8  plan-6  N56  0.020
 FX8  plan-6  C57  0.020
 FX8  plan-6  N58  0.020
 FX8  plan-6  C59  0.020
 FX8  plan-6  H54  0.020
 FX8  plan-7  C54  0.020
 FX8  plan-7  C59  0.020
 FX8  plan-7  C60  0.020
 FX8  plan-7  C61  0.020
 FX8  plan-7  C62  0.020
 FX8  plan-7  C63  0.020
 FX8  plan-7  C64  0.020
 FX8  plan-7  O65  0.020
 FX8  plan-7  H57  0.020
 FX8  plan-7  H58  0.020
 FX8  plan-7  H59  0.020
 FX8  plan-7  H60  0.020
 FX8  plan-8  C57  0.020
 FX8  plan-8  N58  0.020
 FX8  plan-8  H55  0.020
 FX8  plan-8  H56  0.020

