# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 01:48:10 2020
#   Inital geometry file: a 289 line input string
#   Ligand name: (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]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(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)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
 FWZ  FWZ  (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]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  124  66  .  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_FWZ
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
 FWZ  N1   N  NH1   0  -0.649   -9.8914  -1.4753   0.3572
 FWZ  C4   C  C     0   0.595   -7.5499  -1.0497   0.2326
 FWZ  C5   C  CH3   0  -0.679   -7.1735  -3.8941  -0.7923
 FWZ  C6   C  CH3   0  -0.651   -8.6810  -2.5044  -2.2163
 FWZ  C7   C  CH3   0  -0.644   -9.6381  -4.1989  -0.6655
 FWZ  C10  C  CR15  0  -0.216   -5.4385  -0.1011   0.8782
 FWZ  C13  C  CH2   0  -0.315   -6.1178  -2.1339   2.0011
 FWZ  C15  C  C     0   0.590   -4.8036  -0.1560  -0.5091
 FWZ  C20  C  CR6   0   0.404   -1.6500   2.1696  -1.4407
 FWZ  C21  C  CR16  0  -0.451   -0.7082   3.1899  -1.3930
 FWZ  C22  C  CR6   0   0.124   -0.8926   4.3648  -2.1301
 FWZ  C24  C  CR16  0  -0.273   -2.9728   3.4844  -2.9450
 FWZ  C26  C  CR5   0   0.321   -0.0395   6.7838  -2.0353
 FWZ  C28  C  CR15  0  -0.222    2.1627   6.7152  -2.0345
 FWZ  C2   C  CH1   0  -0.182   -8.6104  -2.1444   0.3209
 FWZ  C3   C  CT    0  -0.083   -8.5199  -3.1705  -0.8486
 FWZ  N8   N  NR5   0  -0.472   -6.4583  -1.1310   1.0049
 FWZ  O9   O  O     0  -0.495   -7.7096  -0.1048  -0.5319
 FWZ  C11  C  CH2   0  -0.521   -4.4237  -0.4622   1.9677
 FWZ  C12  C  CR15  0   0.048   -4.6040  -1.9610   2.1566
 FWZ  O14  O  OH1   0  -0.662   -4.1110  -2.3674   3.4027
 FWZ  O16  O  O     0  -0.489   -4.5461  -1.2215  -1.0482
 FWZ  N17  N  NH1   0  -0.623   -4.5109   1.0385  -1.0348
 FWZ  C18  C  CH2   0  -0.335   -3.8258   1.2139  -2.2965
 FWZ  C19  C  CR6   0  -0.028   -2.8055   2.3132  -2.2259
 FWZ  C23  C  CR16  0  -0.328   -2.0312   4.5047  -2.9152
 FWZ  C25  C  CR5   0  -0.316    0.1174   5.4229  -2.0841
 FWZ  N27  N  N     0  -0.372    1.1305   7.4928  -2.0091
 FWZ  S29  S  S2    0   0.222    1.8021   5.0435  -2.0952
 FWZ  C31  C  C     0   0.500  -10.8326  -1.7206   1.2782
 FWZ  C32  C  CT    0   0.283  -12.0871  -0.9159   1.1460
 FWZ  O33  O  O     0  -0.491  -10.7293  -2.5416   2.1777
 FWZ  F34  F  F     0  -0.342  -12.0628  -0.0130   0.1101
 FWZ  C35  C  CH2   0  -0.518  -13.3970  -1.5588   1.4482
 FWZ  C36  C  CH2   0  -0.517  -12.8362  -0.5176   2.3697
 FWZ  O37  O  O2    0  -0.462   -1.5325   1.0118  -0.7694
 FWZ  C38  C  CH2   0  -0.169   -0.3218   0.7339  -0.0865
 FWZ  C39  C  CH2   0  -0.548   -0.4147  -0.6626   0.5064
 FWZ  C40  C  CH2   0  -0.346    4.7750  -1.8393   2.8674
 FWZ  N41  N  NT    0  -0.405    5.4640  -0.5957   3.1765
 FWZ  C42  C  CH2   0  -0.321    5.7657   0.2243   2.0171
 FWZ  C43  C  CH2   0  -0.331    6.9295  -0.2982   1.1820
 FWZ  N44  N  NT    0  -0.511    8.1065  -0.4219   2.0291
 FWZ  C45  C  CH2   0  -0.341    7.8542  -1.3006   3.1778
 FWZ  C46  C  CH2   0  -0.330    6.6645  -0.7767   3.9716
 FWZ  C47  C  CR6   0   0.349    9.3241  -0.6002   1.3927
 FWZ  C48  C  CR16  0  -0.400    9.4700  -1.0400   0.1038
 FWZ  C49  C  CR6   0   0.393   10.7623  -1.1834  -0.4366
 FWZ  N50  N  N     0  -0.440   11.8191  -0.8878   0.2988
 FWZ  N51  N  N     0  -0.283   11.7130  -0.4126   1.5214
 FWZ  C52  C  CR6   0   0.370   10.5315  -0.2522   2.0772
 FWZ  N53  N  NH2   0  -0.825   10.4900   0.2534   3.3404
 FWZ  C54  C  CR6   0  -0.105   11.0165  -1.6831  -1.8013
 FWZ  C55  C  CR6   0   0.351   12.3330  -1.8949  -2.2722
 FWZ  C56  C  CR16  0  -0.347   12.5341  -2.3848  -3.5652
 FWZ  C57  C  CR16  0  -0.250   11.4643  -2.6593  -4.3949
 FWZ  C58  C  CR16  0  -0.268   10.1635  -2.4471  -3.9503
 FWZ  C59  C  CR16  0  -0.338    9.9580  -1.9663  -2.6712
 FWZ  O60  O  OH1   0  -0.640   13.4157  -1.6478  -1.5322
 FWZ  C61  C  CR6   0   0.099    0.8972  -1.0273   1.1443
 FWZ  C62  C  CR16  0  -0.291    1.8215  -1.8185   0.4731
 FWZ  C63  C  CR16  0  -0.293    3.0647  -2.0901   1.0318
 FWZ  C64  C  CR6   0   0.082    3.4167  -1.5775   2.2737
 FWZ  C65  C  CR16  0  -0.267    2.4871  -0.7916   2.9527
 FWZ  C66  C  CR16  0  -0.288    1.2464  -0.5244   2.3983
 FWZ  H1   H  HNH1  0   0.402  -10.0475  -0.7476  -0.3224
 FWZ  H2   H  HCH3  0   0.247   -6.3270  -3.2109  -0.8783
 FWZ  H3   H  HCH3  0   0.229   -7.0650  -4.4602   0.1355
 FWZ  H4   H  HCH3  0   0.241   -7.1001  -4.6097  -1.6133
 FWZ  H5   H  HCH3  0   0.236   -7.8660  -1.8189  -2.4452
 FWZ  H6   H  HCH3  0   0.230   -8.6974  -3.2710  -2.9929
 FWZ  H7   H  HCH3  0   0.221   -9.6195  -1.9517  -2.2917
 FWZ  H8   H  HCH3  0   0.235   -9.5518  -4.9779  -1.4247
 FWZ  H9   H  HCH3  0   0.228   -9.5892  -4.6784   0.3139
 FWZ  H10  H  HCH3  0   0.229  -10.6260  -3.7489  -0.7713
 FWZ  H11  H  HCR5  0   0.288   -5.8640   0.8889   1.0598
 FWZ  H12  H  HCH2  0   0.253   -6.6146  -1.9256   2.9538
 FWZ  H13  H  HCH2  0   0.265   -6.3837  -3.1395   1.6822
 FWZ  H14  H  HCR6  0   0.278    0.1737   3.0988  -0.7719
 FWZ  H15  H  HCR6  0   0.260   -3.8559   3.5974  -3.5624
 FWZ  H16  H  HCR5  0   0.302    3.1859   7.0647  -2.0186
 FWZ  H17  H  HCH1  0   0.282   -8.5196  -2.7028   1.2533
 FWZ  H18  H  HCH2  0   0.275   -3.4062  -0.1752   1.7027
 FWZ  H19  H  HCH2  0   0.266   -4.6878   0.0535   2.8937
 FWZ  H20  H  HCR5  0   0.227   -4.1051  -2.4931   1.3386
 FWZ  H21  H  HOH1  0   0.458   -4.1038  -3.3292   3.4291
 FWZ  H22  H  HNH1  0   0.401   -4.8340   1.8682  -0.5637
 FWZ  H23  H  HCH2  0   0.265   -3.3571   0.2661  -2.5596
 FWZ  H24  H  HCH2  0   0.261   -4.5459   1.4411  -3.0872
 FWZ  H25  H  HCR6  0   0.259   -2.1773   5.3882  -3.5211
 FWZ  H26  H  HCH3  0   0.256   -1.6811   7.7942  -2.9844
 FWZ  H27  H  HCH3  0   0.250   -2.1200   6.9357  -1.5145
 FWZ  H28  H  HCH3  0   0.259   -1.2142   8.4487  -1.4209
 FWZ  H29  H  HCH2  0   0.284  -14.2326  -1.2748   0.8212
 FWZ  H30  H  HCH2  0   0.273  -13.3876  -2.5943   1.7605
 FWZ  H31  H  HCH2  0   0.272  -12.4369  -0.8242   3.3269
 FWZ  H32  H  HCH2  0   0.284  -13.2973   0.4617   2.3565
 FWZ  H33  H  HCH2  0   0.234    0.5253   0.7903  -0.7796
 FWZ  H34  H  HCH2  0   0.230   -0.1512   1.4680   0.7088
 FWZ  H35  H  HCH2  0   0.256   -1.2195  -0.6953   1.2451
 FWZ  H36  H  HCH2  0   0.258   -0.6633  -1.3771  -0.2810
 FWZ  H37  H  HCH2  0   0.219    5.3327  -2.5081   2.1945
 FWZ  H38  H  HCH2  0   0.253    4.6625  -2.3863   3.8083
 FWZ  H40  H  HCH2  0   0.254    4.8805   0.3133   1.3856
 FWZ  H41  H  HCH2  0   0.240    6.0141   1.2318   2.3645
 FWZ  H42  H  HCH2  0   0.222    6.6625  -1.2563   0.7124
 FWZ  H43  H  HCH2  0   0.265    7.1377   0.4099   0.3779
 FWZ  H44  H  HCH2  0   0.240    7.6714  -2.3265   2.8297
 FWZ  H45  H  HCH2  0   0.270    8.7321  -1.3363   3.8209
 FWZ  H46  H  HCH2  0   0.241    6.9363   0.1893   4.4101
 FWZ  H47  H  HCH2  0   0.248    6.4536  -1.4590   4.7974
 FWZ  H48  H  HCR6  0   0.281    8.5967  -1.2996  -0.4751
 FWZ  H49  H  HNH2  0   0.392   11.3458   0.6805   3.6600
 FWZ  H50  H  HNH2  0   0.393    9.6627   0.7795   3.5779
 FWZ  H51  H  HCR6  0   0.261   13.5496  -2.5441  -3.9063
 FWZ  H52  H  HCR6  0   0.259   11.6470  -3.0385  -5.3921
 FWZ  H53  H  HCR6  0   0.255    9.3185  -2.6532  -4.5929
 FWZ  H54  H  HCR6  0   0.252    8.9387  -1.8052  -2.3477
 FWZ  H55  H  HOH1  0   0.471   13.0987  -1.2849  -0.6582
 FWZ  H56  H  HCR6  0   0.248    1.5757  -2.2207  -0.5029
 FWZ  H57  H  HCR6  0   0.247    3.7717  -2.7039   0.4854
 FWZ  H58  H  HCR6  0   0.245    2.7436  -0.3785   3.9207
 FWZ  H59  H  HCR6  0   0.249    0.5387   0.0894   2.9442
 FWZ  C30  C  CH3   0  -0.750   -1.3345   7.5246  -1.9849

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
 FWZ  C35  C36  single    1.499  0.020  1.499
 FWZ  C35  C32  single    1.490  0.020  1.490
 FWZ  C36  C32  single    1.489  0.020  1.489
 FWZ  C32  F34  single    1.374  0.020  1.374
 FWZ  C32  C31  single    1.496  0.020  1.496
 FWZ  O33  C31  double    1.222  0.020  1.222
 FWZ  C31  N1   single    1.340  0.020  1.340
 FWZ  O60  C55  single    1.335  0.020  1.335
 FWZ  C56  C55  aromatic  1.397  0.020  1.397
 FWZ  C56  C57  aromatic  1.381  0.020  1.381
 FWZ  N1   C2   single    1.446  0.020  1.446
 FWZ  C6   C3   single    1.530  0.020  1.530
 FWZ  C55  C54  aromatic  1.414  0.020  1.414
 FWZ  C57  C58  aromatic  1.391  0.020  1.391
 FWZ  N50  N51  aromatic  1.316  0.020  1.316
 FWZ  N50  C49  aromatic  1.321  0.020  1.321
 FWZ  N51  C52  aromatic  1.316  0.020  1.316
 FWZ  C54  C49  single    1.475  0.020  1.475
 FWZ  C54  C59  aromatic  1.399  0.020  1.399
 FWZ  C2   C3   single    1.558  0.020  1.558
 FWZ  C2   C4   single    1.527  0.020  1.527
 FWZ  C49  C48  aromatic  1.408  0.020  1.408
 FWZ  C3   C7   single    1.530  0.020  1.530
 FWZ  C3   C5   single    1.530  0.020  1.530
 FWZ  C58  C59  aromatic  1.382  0.020  1.382
 FWZ  C52  N53  single    1.361  0.020  1.361
 FWZ  C52  C47  aromatic  1.431  0.020  1.431
 FWZ  C48  C47  aromatic  1.370  0.020  1.370
 FWZ  C4   O9   double    1.226  0.020  1.226
 FWZ  C4   N8   single    1.340  0.020  1.340
 FWZ  C47  N44  single    1.385  0.020  1.385
 FWZ  C43  N44  single    1.455  0.020  1.455
 FWZ  C43  C42  single    1.525  0.020  1.525
 FWZ  O14  C12  single    1.400  0.020  1.400
 FWZ  C13  N8   single    1.454  0.020  1.454
 FWZ  C13  C12  single    1.532  0.020  1.532
 FWZ  N8   C10  single    1.455  0.020  1.455
 FWZ  N44  C45  single    1.468  0.020  1.468
 FWZ  C42  N41  single    1.452  0.020  1.452
 FWZ  C12  C11  single    1.521  0.020  1.521
 FWZ  C10  C11  single    1.532  0.020  1.532
 FWZ  C10  C15  single    1.527  0.020  1.527
 FWZ  C45  C46  single    1.523  0.020  1.523
 FWZ  N41  C46  single    1.451  0.020  1.451
 FWZ  N41  C40  single    1.455  0.020  1.455
 FWZ  C15  O16  double    1.222  0.020  1.222
 FWZ  C15  N17  single    1.337  0.020  1.337
 FWZ  N17  C18  single    1.446  0.020  1.446
 FWZ  C40  C64  single    1.505  0.020  1.505
 FWZ  C18  C19  single    1.502  0.020  1.502
 FWZ  C63  C64  aromatic  1.389  0.020  1.389
 FWZ  C63  C62  aromatic  1.390  0.020  1.390
 FWZ  C64  C65  aromatic  1.394  0.020  1.394
 FWZ  C62  C61  aromatic  1.390  0.020  1.390
 FWZ  C65  C66  aromatic  1.385  0.020  1.385
 FWZ  C19  C24  aromatic  1.385  0.020  1.385
 FWZ  C19  C20  aromatic  1.404  0.020  1.404
 FWZ  C24  C23  aromatic  1.389  0.020  1.389
 FWZ  O37  C20  single    1.343  0.020  1.343
 FWZ  O37  C38  single    1.417  0.020  1.417
 FWZ  C61  C66  aromatic  1.395  0.020  1.395
 FWZ  C61  C39  single    1.504  0.020  1.504
 FWZ  C20  C21  aromatic  1.389  0.020  1.389
 FWZ  C23  C22  aromatic  1.390  0.020  1.390
 FWZ  C38  C39  single    1.520  0.020  1.520
 FWZ  C21  C22  aromatic  1.399  0.020  1.399
 FWZ  C22  C25  single    1.463  0.020  1.463
 FWZ  C25  S29  aromatic  1.727  0.020  1.727
 FWZ  C25  C26  aromatic  1.371  0.020  1.371
 FWZ  S29  C28  aromatic  1.711  0.020  1.711
 FWZ  C26  C30  single    1.493  0.020  1.493
 FWZ  C26  N27  aromatic  1.368  0.020  1.368
 FWZ  C28  N27  aromatic  1.293  0.020  1.293
 FWZ  N1   H1   single    0.860  0.020  1.020
 FWZ  C5   H2   single    0.970  0.020  1.090
 FWZ  C5   H3   single    0.970  0.020  1.090
 FWZ  C5   H4   single    0.970  0.020  1.090
 FWZ  C6   H5   single    0.970  0.020  1.090
 FWZ  C6   H6   single    0.970  0.020  1.090
 FWZ  C6   H7   single    0.970  0.020  1.090
 FWZ  C7   H8   single    0.970  0.020  1.090
 FWZ  C7   H9   single    0.970  0.020  1.090
 FWZ  C7   H10  single    0.970  0.020  1.090
 FWZ  C10  H11  single    0.970  0.020  1.090
 FWZ  C13  H12  single    0.970  0.020  1.090
 FWZ  C13  H13  single    0.970  0.020  1.090
 FWZ  C21  H14  single    0.930  0.020  1.080
 FWZ  C24  H15  single    0.930  0.020  1.080
 FWZ  C28  H16  single    0.930  0.020  1.080
 FWZ  C2   H17  single    0.970  0.020  1.090
 FWZ  C11  H18  single    0.970  0.020  1.090
 FWZ  C11  H19  single    0.970  0.020  1.090
 FWZ  C12  H20  single    0.970  0.020  1.090
 FWZ  O14  H21  single    0.850  0.020  0.980
 FWZ  N17  H22  single    0.860  0.020  1.020
 FWZ  C18  H23  single    0.970  0.020  1.090
 FWZ  C18  H24  single    0.970  0.020  1.090
 FWZ  C23  H25  single    0.930  0.020  1.080
 FWZ  C30  H26  single    0.970  0.020  1.090
 FWZ  C30  H27  single    0.970  0.020  1.090
 FWZ  C30  H28  single    0.970  0.020  1.090
 FWZ  C35  H29  single    0.970  0.020  1.090
 FWZ  C35  H30  single    0.970  0.020  1.090
 FWZ  C36  H31  single    0.970  0.020  1.090
 FWZ  C36  H32  single    0.970  0.020  1.090
 FWZ  C38  H33  single    0.970  0.020  1.090
 FWZ  C38  H34  single    0.970  0.020  1.090
 FWZ  C39  H35  single    0.970  0.020  1.090
 FWZ  C39  H36  single    0.970  0.020  1.090
 FWZ  C40  H37  single    0.970  0.020  1.090
 FWZ  C40  H38  single    0.970  0.020  1.090
 FWZ  C42  H40  single    0.970  0.020  1.090
 FWZ  C42  H41  single    0.970  0.020  1.090
 FWZ  C43  H42  single    0.970  0.020  1.090
 FWZ  C43  H43  single    0.970  0.020  1.090
 FWZ  C45  H44  single    0.970  0.020  1.090
 FWZ  C45  H45  single    0.970  0.020  1.090
 FWZ  C46  H46  single    0.970  0.020  1.090
 FWZ  C46  H47  single    0.970  0.020  1.090
 FWZ  C48  H48  single    0.930  0.020  1.080
 FWZ  N53  H49  single    0.890  0.020  1.040
 FWZ  N53  H50  single    0.890  0.020  1.040
 FWZ  C56  H51  single    0.930  0.020  1.080
 FWZ  C57  H52  single    0.930  0.020  1.080
 FWZ  C58  H53  single    0.930  0.020  1.080
 FWZ  C59  H54  single    0.930  0.020  1.080
 FWZ  O60  H55  single    0.850  0.020  0.980
 FWZ  C62  H56  single    0.930  0.020  1.080
 FWZ  C63  H57  single    0.930  0.020  1.080
 FWZ  C65  H58  single    0.930  0.020  1.080
 FWZ  C66  H59  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
 FWZ  H1   N1   C31  119.15  3.000
 FWZ  H1   N1   C2   117.03  3.000
 FWZ  C31  N1   C2   123.72  3.000
 FWZ  O9   C4   N8   120.83  3.000
 FWZ  N8   C4   C2   119.28  3.000
 FWZ  O9   C4   C2   119.89  3.000
 FWZ  H4   C5   H3   107.00  3.000
 FWZ  H4   C5   H2   107.40  3.000
 FWZ  H3   C5   H2   108.32  3.000
 FWZ  H4   C5   C3   109.98  3.000
 FWZ  H3   C5   C3   111.34  3.000
 FWZ  H2   C5   C3   112.57  3.000
 FWZ  H7   C6   H6   107.07  3.000
 FWZ  H7   C6   H5   108.07  3.000
 FWZ  H6   C6   H5   107.68  3.000
 FWZ  H7   C6   C3   111.88  3.000
 FWZ  H6   C6   C3   109.38  3.000
 FWZ  H5   C6   C3   112.52  3.000
 FWZ  H10  C7   H9   107.99  3.000
 FWZ  H10  C7   H8   107.38  3.000
 FWZ  H9   C7   H8   107.89  3.000
 FWZ  H10  C7   C3   111.90  3.000
 FWZ  H9   C7   C3   111.71  3.000
 FWZ  H8   C7   C3   109.80  3.000
 FWZ  H11  C10  C11  110.69  3.000
 FWZ  H11  C10  N8   110.72  3.000
 FWZ  C11  C10  N8   103.62  3.000
 FWZ  H11  C10  C15  110.21  3.000
 FWZ  C11  C10  C15  111.24  3.000
 FWZ  N8   C10  C15  110.19  3.000
 FWZ  H13  C13  H12  108.67  3.000
 FWZ  H13  C13  C12  112.07  3.000
 FWZ  H12  C13  C12  109.80  3.000
 FWZ  H13  C13  N8   112.30  3.000
 FWZ  H12  C13  N8   111.03  3.000
 FWZ  C12  C13  N8   102.90  3.000
 FWZ  N17  C15  O16  124.01  3.000
 FWZ  N17  C15  C10  114.59  3.000
 FWZ  O16  C15  C10  121.34  3.000
 FWZ  O37  C20  C19  116.07  3.000
 FWZ  O37  C20  C21  123.80  3.000
 FWZ  C19  C20  C21  120.12  3.000
 FWZ  H14  C21  C22  118.71  3.000
 FWZ  H14  C21  C20  120.67  3.000
 FWZ  C22  C21  C20  120.61  3.000
 FWZ  C25  C22  C23  120.68  3.000
 FWZ  C25  C22  C21  119.97  3.000
 FWZ  C23  C22  C21  119.34  3.000
 FWZ  H15  C24  C23  119.23  3.000
 FWZ  H15  C24  C19  118.86  3.000
 FWZ  C23  C24  C19  121.89  3.000
 FWZ  C30  C26  N27  118.95  3.000
 FWZ  N27  C26  C25  114.66  3.000
 FWZ  C30  C26  C25  126.38  3.000
 FWZ  H16  C28  S29  121.04  3.000
 FWZ  H16  C28  N27  124.12  3.000
 FWZ  S29  C28  N27  114.84  3.000
 FWZ  H17  C2   C3   107.44  3.000
 FWZ  H17  C2   C4   111.02  3.000
 FWZ  C3   C2   C4   112.85  3.000
 FWZ  H17  C2   N1   106.82  3.000
 FWZ  C4   C2   N1   106.56  3.000
 FWZ  C3   C2   N1   112.03  3.000
 FWZ  C2   C3   C7   108.07  3.000
 FWZ  C7   C3   C6   108.82  3.000
 FWZ  C2   C3   C6   112.22  3.000
 FWZ  C7   C3   C5   108.72  3.000
 FWZ  C2   C3   C5   109.57  3.000
 FWZ  C6   C3   C5   109.37  3.000
 FWZ  C13  N8   C10  112.57  3.000
 FWZ  C10  N8   C4   118.55  3.000
 FWZ  C13  N8   C4   128.88  3.000
 FWZ  H19  C11  H18  107.91  3.000
 FWZ  H19  C11  C12  109.34  3.000
 FWZ  H18  C11  C12  113.60  3.000
 FWZ  H19  C11  C10  109.35  3.000
 FWZ  H18  C11  C10  112.54  3.000
 FWZ  C12  C11  C10  104.01  3.000
 FWZ  H20  C12  O14  111.28  3.000
 FWZ  H20  C12  C11  109.37  3.000
 FWZ  O14  C12  C11  110.78  3.000
 FWZ  H20  C12  C13  108.62  3.000
 FWZ  C11  C12  C13  102.46  3.000
 FWZ  O14  C12  C13  113.93  3.000
 FWZ  H21  O14  C12  108.50  3.000
 FWZ  H22  N17  C18  117.39  3.000
 FWZ  H22  N17  C15  118.79  3.000
 FWZ  C18  N17  C15  123.70  3.000
 FWZ  H24  C18  H23  106.82  3.000
 FWZ  H24  C18  C19  109.23  3.000
 FWZ  H23  C18  C19  110.85  3.000
 FWZ  H24  C18  N17  110.13  3.000
 FWZ  H23  C18  N17  108.00  3.000
 FWZ  C19  C18  N17  111.69  3.000
 FWZ  C18  C19  C24  120.85  3.000
 FWZ  C24  C19  C20  118.45  3.000
 FWZ  C18  C19  C20  120.70  3.000
 FWZ  H25  C23  C24  119.78  3.000
 FWZ  H25  C23  C22  120.62  3.000
 FWZ  C24  C23  C22  119.58  3.000
 FWZ  S29  C25  C26  109.27  3.000
 FWZ  C26  C25  C22  129.79  3.000
 FWZ  S29  C25  C22  120.94  3.000
 FWZ  C28  N27  C26  111.76  3.000
 FWZ  C25  S29  C28   89.47  3.000
 FWZ  O33  C31  C32  119.81  3.000
 FWZ  O33  C31  N1   124.73  3.000
 FWZ  C32  C31  N1   115.46  3.000
 FWZ  C36  C32  C35   60.43  3.000
 FWZ  C36  C32  F34  116.91  3.000
 FWZ  C35  C32  F34  116.87  3.000
 FWZ  F34  C32  C31  113.90  3.000
 FWZ  C36  C32  C31  119.54  3.000
 FWZ  C35  C32  C31  119.15  3.000
 FWZ  H30  C35  H29  115.16  3.000
 FWZ  H30  C35  C36  118.96  3.000
 FWZ  H29  C35  C36  117.55  3.000
 FWZ  H30  C35  C32  117.64  3.000
 FWZ  H29  C35  C32  116.60  3.000
 FWZ  C36  C35  C32   59.75  3.000
 FWZ  H32  C36  H31  115.12  3.000
 FWZ  H32  C36  C35  117.48  3.000
 FWZ  H31  C36  C35  119.03  3.000
 FWZ  H32  C36  C32  116.50  3.000
 FWZ  H31  C36  C32  117.76  3.000
 FWZ  C35  C36  C32   59.82  3.000
 FWZ  C38  O37  C20  118.98  3.000
 FWZ  H34  C38  H33  107.71  3.000
 FWZ  H34  C38  C39  109.99  3.000
 FWZ  H33  C38  C39  109.95  3.000
 FWZ  H34  C38  O37  110.57  3.000
 FWZ  H33  C38  O37  110.21  3.000
 FWZ  C39  C38  O37  108.41  3.000
 FWZ  H36  C39  H35  107.47  3.000
 FWZ  H36  C39  C61  110.23  3.000
 FWZ  H35  C39  C61  110.39  3.000
 FWZ  H36  C39  C38  109.50  3.000
 FWZ  H35  C39  C38  109.64  3.000
 FWZ  C61  C39  C38  109.57  3.000
 FWZ  H38  C40  H37  105.91  3.000
 FWZ  H38  C40  C64  109.47  3.000
 FWZ  H37  C40  C64  108.78  3.000
 FWZ  H38  C40  N41  107.06  3.000
 FWZ  H37  C40  N41  114.16  3.000
 FWZ  C64  C40  N41  111.25  3.000
 FWZ  C46  N41  C42  109.64  3.000
 FWZ  C46  N41  C40  113.67  3.000
 FWZ  C42  N41  C40  114.30  3.000
 FWZ  H41  C42  H40  107.03  3.000
 FWZ  H41  C42  C43  108.42  3.000
 FWZ  H40  C42  C43  109.28  3.000
 FWZ  H41  C42  N41  108.29  3.000
 FWZ  H40  C42  N41  109.86  3.000
 FWZ  C43  C42  N41  113.73  3.000
 FWZ  H43  C43  H42  107.27  3.000
 FWZ  H43  C43  N44  109.25  3.000
 FWZ  H42  C43  N44  111.76  3.000
 FWZ  H43  C43  C42  109.07  3.000
 FWZ  H42  C43  C42  110.31  3.000
 FWZ  N44  C43  C42  109.12  3.000
 FWZ  C47  N44  C45  115.69  3.000
 FWZ  C45  N44  C43  111.55  3.000
 FWZ  C47  N44  C43  117.02  3.000
 FWZ  H45  C45  H44  106.90  3.000
 FWZ  H45  C45  C46  109.47  3.000
 FWZ  H44  C45  C46  110.88  3.000
 FWZ  H45  C45  N44  110.06  3.000
 FWZ  H44  C45  N44  109.85  3.000
 FWZ  C46  C45  N44  109.64  3.000
 FWZ  H47  C46  H46  107.23  3.000
 FWZ  H47  C46  C45  109.28  3.000
 FWZ  H46  C46  C45  108.56  3.000
 FWZ  H47  C46  N41  109.42  3.000
 FWZ  H46  C46  N41  108.34  3.000
 FWZ  C45  C46  N41  113.80  3.000
 FWZ  C52  C47  C48  116.00  3.000
 FWZ  C48  C47  N44  124.56  3.000
 FWZ  C52  C47  N44  119.38  3.000
 FWZ  H48  C48  C49  120.81  3.000
 FWZ  H48  C48  C47  119.72  3.000
 FWZ  C49  C48  C47  119.44  3.000
 FWZ  C54  C49  N50  116.93  3.000
 FWZ  C54  C49  C48  123.20  3.000
 FWZ  N50  C49  C48  119.85  3.000
 FWZ  N51  N50  C49  122.25  3.000
 FWZ  C52  N51  N50  120.59  3.000
 FWZ  N53  C52  N51  117.69  3.000
 FWZ  N53  C52  C47  120.57  3.000
 FWZ  N51  C52  C47  121.74  3.000
 FWZ  H50  N53  H49  113.61  3.000
 FWZ  H50  N53  C52  115.92  3.000
 FWZ  H49  N53  C52  115.18  3.000
 FWZ  C59  C54  C55  117.84  3.000
 FWZ  C59  C54  C49  120.89  3.000
 FWZ  C55  C54  C49  121.27  3.000
 FWZ  O60  C55  C56  117.47  3.000
 FWZ  C56  C55  C54  119.65  3.000
 FWZ  O60  C55  C54  122.89  3.000
 FWZ  H51  C56  C57  120.51  3.000
 FWZ  H51  C56  C55  118.55  3.000
 FWZ  C57  C56  C55  120.93  3.000
 FWZ  H52  C57  C58  120.38  3.000
 FWZ  H52  C57  C56  119.49  3.000
 FWZ  C58  C57  C56  120.13  3.000
 FWZ  H53  C58  C59  120.02  3.000
 FWZ  H53  C58  C57  120.78  3.000
 FWZ  C59  C58  C57  119.21  3.000
 FWZ  H54  C59  C58  117.96  3.000
 FWZ  H54  C59  C54  119.80  3.000
 FWZ  C58  C59  C54  122.24  3.000
 FWZ  H55  O60  C55  107.17  3.000
 FWZ  C66  C61  C62  118.22  3.000
 FWZ  C66  C61  C39  120.81  3.000
 FWZ  C62  C61  C39  120.90  3.000
 FWZ  H56  C62  C63  119.50  3.000
 FWZ  H56  C62  C61  119.70  3.000
 FWZ  C63  C62  C61  120.80  3.000
 FWZ  H57  C63  C64  119.63  3.000
 FWZ  H57  C63  C62  119.43  3.000
 FWZ  C64  C63  C62  120.94  3.000
 FWZ  C65  C64  C63  118.34  3.000
 FWZ  C65  C64  C40  120.51  3.000
 FWZ  C63  C64  C40  121.14  3.000
 FWZ  H58  C65  C66  119.75  3.000
 FWZ  H58  C65  C64  119.50  3.000
 FWZ  C66  C65  C64  120.75  3.000
 FWZ  H59  C66  C65  119.50  3.000
 FWZ  H59  C66  C61  119.54  3.000
 FWZ  C65  C66  C61  120.96  3.000
 FWZ  H28  C30  H27  108.36  3.000
 FWZ  H28  C30  H26  107.43  3.000
 FWZ  H27  C30  H26  107.46  3.000
 FWZ  H28  C30  C26  110.04  3.000
 FWZ  H27  C30  C26  111.84  3.000
 FWZ  H26  C30  C26  111.53  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
 FWZ  CONST_01  C23  C24  C19  C20     0.00   0.0  0
 FWZ  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 FWZ  CONST_03  C25  C22  C21  C20   180.00   0.0  0
 FWZ  CONST_04  C24  C19  C20  C21     0.00   0.0  0
 FWZ  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 FWZ  CONST_08  C19  C24  C23  C22     0.00   0.0  0
 FWZ  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 FWZ  CONST_10  C28  S29  C25  C22   180.00   0.0  0
 FWZ  CONST_11  N27  C26  C25  C22   180.00   0.0  0
 FWZ  CONST_12  C25  C22  C23  C24   180.00   0.0  0
 FWZ  CONST_14  C28  S29  C25  C26     0.00   0.0  0
 FWZ  CONST_15  S29  C28  N27  C26     0.00   0.0  0
 FWZ  CONST_16  C25  C26  N27  C28     0.00   0.0  0
 FWZ  CONST_18  N27  C28  S29  C25     0.00   0.0  0
 FWZ  CONST_19  S29  C25  C26  N27     0.00   0.0  0
 FWZ  CONST_20  N50  N51  C52  C47     0.00   0.0  0
 FWZ  CONST_21  N50  C49  C48  C47     0.00   0.0  0
 FWZ  CONST_22  C54  C49  C48  C47   180.00   0.0  0
 FWZ  CONST_23  N51  N50  C49  C48     0.00   0.0  0
 FWZ  CONST_24  C55  C54  C49  C48   180.00   0.0  0
 FWZ  CONST_25  C59  C54  C49  C48     0.00   0.0  0
 FWZ  CONST_26  N51  C52  C47  C48     0.00   0.0  0
 FWZ  CONST_27  C52  N51  N50  C49     0.00   0.0  0
 FWZ  CONST_28  C56  C55  C54  C49   180.00   0.0  0
 FWZ  CONST_29  C58  C59  C54  C49   180.00   0.0  0
 FWZ  CONST_30  C52  C47  C48  C49     0.00   0.0  0
 FWZ  CONST_31  C55  C54  C49  N50     0.00   0.0  0
 FWZ  CONST_32  C59  C54  C49  N50   180.00   0.0  0
 FWZ  CONST_33  C54  C49  N50  N51   180.00   0.0  0
 FWZ  CONST_34  C57  C56  C55  C54     0.00   0.0  0
 FWZ  CONST_35  C57  C58  C59  C54     0.00   0.0  0
 FWZ  CONST_36  C58  C57  C56  C55     0.00   0.0  0
 FWZ  CONST_37  C58  C59  C54  C55     0.00   0.0  0
 FWZ  CONST_38  C59  C54  C55  C56     0.00   0.0  0
 FWZ  CONST_39  C59  C58  C57  C56     0.00   0.0  0
 FWZ  CONST_40  C64  C63  C62  C61     0.00   0.0  0
 FWZ  CONST_41  C64  C65  C66  C61     0.00   0.0  0
 FWZ  CONST_42  C65  C64  C63  C62     0.00   0.0  0
 FWZ  CONST_43  C65  C66  C61  C62     0.00   0.0  0
 FWZ  CONST_44  C66  C65  C64  C63     0.00   0.0  0
 FWZ  CONST_45  C66  C61  C62  C63     0.00   0.0  0
 FWZ  CONST_46  N51  C52  C47  N44   180.00   0.0  0
 FWZ  CONST_47  C49  C48  C47  N44   180.00   0.0  0
 FWZ  CONST_48  C18  C19  C20  C21   180.00   0.0  0
 FWZ  CONST_49  O37  C20  C21  C22   180.00   0.0  0
 FWZ  CONST_50  C30  C26  C25  C22     0.00   0.0  0
 FWZ  CONST_51  O37  C20  C19  C24   180.00   0.0  0
 FWZ  CONST_52  C30  C26  N27  C28   180.00   0.0  0
 FWZ  CONST_53  C23  C24  C19  C18   180.00   0.0  0
 FWZ  CONST_54  C30  C26  C25  S29   180.00   0.0  0
 FWZ  CONST_55  C63  C62  C61  C39   180.00   0.0  0
 FWZ  CONST_56  C65  C66  C61  C39   180.00   0.0  0
 FWZ  CONST_57  C62  C63  C64  C40   180.00   0.0  0
 FWZ  CONST_58  C66  C65  C64  C40   180.00   0.0  0
 FWZ  CONST_59  N53  C52  C47  N44     0.00   0.0  0
 FWZ  CONST_60  N53  C52  C47  C48   180.00   0.0  0
 FWZ  CONST_61  O60  C55  C54  C49     0.00   0.0  0
 FWZ  CONST_62  N53  C52  N51  N50   180.00   0.0  0
 FWZ  CONST_63  O60  C55  C56  C57   180.00   0.0  0
 FWZ  CONST_64  O60  C55  C54  C59   180.00   0.0  0
 FWZ  CONST_65  H15  C24  C19  C20   180.00   0.0  0
 FWZ  CONST_66  H25  C23  C22  C21   180.00   0.0  0
 FWZ  CONST_67  H16  C28  N27  C26   180.00   0.0  0
 FWZ  CONST_68  H14  C21  C20  C19   180.00   0.0  0
 FWZ  CONST_69  H48  C48  C47  N44     0.00   0.0  0
 FWZ  CONST_70  H54  C59  C54  C49     0.00   0.0  0
 FWZ  CONST_71  H51  C56  C55  C54   180.00   0.0  0
 FWZ  CONST_72  H53  C58  C59  C54   180.00   0.0  0
 FWZ  CONST_73  H52  C57  C56  C55   180.00   0.0  0
 FWZ  CONST_74  H57  C63  C62  C61   180.00   0.0  0
 FWZ  CONST_75  H58  C65  C66  C61   180.00   0.0  0
 FWZ  CONST_76  H59  C66  C61  C62   180.00   0.0  0
 FWZ  CONST_77  H56  C62  C63  C64   180.00   0.0  0
 FWZ  CONST_78  C2   C4   N8   C10   180.00   0.0  0
 FWZ  CONST_79  O9   C4   N8   C10     0.00   0.0  0
 FWZ  CONST_80  C2   C4   N8   C13     0.00   0.0  0
 FWZ  CONST_81  O9   C4   N8   C13   180.00   0.0  0
 FWZ  CONST_82  H49  N53  C52  C47   180.00   0.0  0
 FWZ  CONST_84  C18  N17  C15  C10   180.00   0.0  0
 FWZ  CONST_85  C32  C31  N1   C2    180.00   0.0  0
 FWZ  CONST_86  H22  N17  C15  C10     0.00   0.0  0
 FWZ  CONST_87  H1   N1   C31  C32     0.00   0.0  0
 FWZ  CONST_88  O33  C31  N1   C2      0.00   0.0  0
 FWZ  CONST_89  C18  N17  C15  O16     0.00   0.0  0
 FWZ  Var_01    C12  C13  N8   C10   -19.30  30.0  1
 FWZ  Var_02    N44  C43  C42  N41   -56.56  30.0  1
 FWZ  Var_03    N44  C45  C46  N41    54.80  30.0  1
 FWZ  Var_04    C47  N44  C43  C42  -166.29  30.0  1
 FWZ  Var_05    C45  C46  N41  C42   -52.90  30.0  1
 FWZ  Var_06    C52  C47  N44  C43   157.52  30.0  2
 FWZ  Var_07    C46  C45  N44  C43   -56.70  30.0  1
 FWZ  Var_08    C46  N41  C42  C43    53.79  30.0  1
 FWZ  Var_09    C36  C35  C32  C31   109.43  30.0  1
 FWZ  Var_10    C63  C64  C40  N41   123.30  30.0  2
 FWZ  Var_11    C64  C40  N41  C42   -63.81  30.0  3
 FWZ  Var_12    H31  C36  C35  C32  -107.07  30.0  1
 FWZ  Var_13    C35  C32  C31  N1    142.64  30.0  1
 FWZ  Var_14    N17  C18  C19  C20    68.01  30.0  3
 FWZ  Var_15    C62  C61  C39  C38   -98.68  30.0  2
 FWZ  Var_16    H26  C30  C26  C25   -92.39  30.0  2
 FWZ  Var_17    C19  C18  N17  C15  -138.51  30.0  3
 FWZ  Var_18    C39  C38  O37  C20  -176.30  30.0  3
 FWZ  Var_19    C61  C39  C38  O37   175.55  30.0  3
 FWZ  Var_20    H5   C6   C3   C5    -56.56  30.0  3
 FWZ  Var_21    H8   C7   C3   C5    -56.61  30.0  3
 FWZ  Var_22    H2   C5   C3   C6     63.51  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
 FWZ  chir_01  C10  N8   C11  C15  negativ
 FWZ  chir_02  C2   N1   C3   C4   negativ
 FWZ  chir_03  C12  O14  C13  C11  negativ
 FWZ  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
 FWZ  plan-1  C4   0.020
 FWZ  plan-1  C10  0.020
 FWZ  plan-1  C13  0.020
 FWZ  plan-1  C2   0.020
 FWZ  plan-1  N8   0.020
 FWZ  plan-1  O9   0.020
 FWZ  plan-2  C10  0.020
 FWZ  plan-2  C15  0.020
 FWZ  plan-2  O16  0.020
 FWZ  plan-2  N17  0.020
 FWZ  plan-2  C18  0.020
 FWZ  plan-2  H22  0.020
 FWZ  plan-3  N1   0.020
 FWZ  plan-3  C2   0.020
 FWZ  plan-3  C31  0.020
 FWZ  plan-3  C32  0.020
 FWZ  plan-3  O33  0.020
 FWZ  plan-3  H1   0.020
 FWZ  plan-4  C22  0.020
 FWZ  plan-4  C26  0.020
 FWZ  plan-4  C28  0.020
 FWZ  plan-4  C25  0.020
 FWZ  plan-4  N27  0.020
 FWZ  plan-4  S29  0.020
 FWZ  plan-4  H16  0.020
 FWZ  plan-4  C30  0.020
 FWZ  plan-5  C20  0.020
 FWZ  plan-5  C21  0.020
 FWZ  plan-5  C22  0.020
 FWZ  plan-5  C24  0.020
 FWZ  plan-5  C18  0.020
 FWZ  plan-5  C19  0.020
 FWZ  plan-5  C23  0.020
 FWZ  plan-5  C25  0.020
 FWZ  plan-5  O37  0.020
 FWZ  plan-5  H14  0.020
 FWZ  plan-5  H15  0.020
 FWZ  plan-5  H25  0.020
 FWZ  plan-6  N44  0.020
 FWZ  plan-6  C47  0.020
 FWZ  plan-6  C48  0.020
 FWZ  plan-6  C49  0.020
 FWZ  plan-6  N50  0.020
 FWZ  plan-6  N51  0.020
 FWZ  plan-6  C52  0.020
 FWZ  plan-6  N53  0.020
 FWZ  plan-6  C54  0.020
 FWZ  plan-6  H48  0.020
 FWZ  plan-7  C49  0.020
 FWZ  plan-7  C54  0.020
 FWZ  plan-7  C55  0.020
 FWZ  plan-7  C56  0.020
 FWZ  plan-7  C57  0.020
 FWZ  plan-7  C58  0.020
 FWZ  plan-7  C59  0.020
 FWZ  plan-7  O60  0.020
 FWZ  plan-7  H51  0.020
 FWZ  plan-7  H52  0.020
 FWZ  plan-7  H53  0.020
 FWZ  plan-7  H54  0.020
 FWZ  plan-8  C39  0.020
 FWZ  plan-8  C40  0.020
 FWZ  plan-8  C61  0.020
 FWZ  plan-8  C62  0.020
 FWZ  plan-8  C63  0.020
 FWZ  plan-8  C64  0.020
 FWZ  plan-8  C65  0.020
 FWZ  plan-8  C66  0.020
 FWZ  plan-8  H56  0.020
 FWZ  plan-8  H57  0.020
 FWZ  plan-8  H58  0.020
 FWZ  plan-8  H59  0.020
 FWZ  plan-9  C52  0.020
 FWZ  plan-9  N53  0.020
 FWZ  plan-9  H49  0.020
 FWZ  plan-9  H50  0.020

