# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 07:45:05 2020
#   Inital geometry file: a 271 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O
#
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
 FWQ  FWQ  'None                     '  ligand  102  72  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FWQ
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
 FWQ  C1   C  CR16   0  -0.304   4.1475  -3.7809  -2.5700
 FWQ  C2   C  CR6    0   0.021   3.0889  -2.8842  -2.6259
 FWQ  C3   C  CR6    0   0.325   1.7867  -3.3852  -2.5746
 FWQ  C4   C  CR6    0   0.102   1.5398  -4.7569  -2.4975
 FWQ  C5   C  CR16   0  -0.352   2.6221  -5.6233  -2.4480
 FWQ  C6   C  CR6    0  -0.204   3.9233  -5.1446  -2.4788
 FWQ  C7   C  CH2    0  -0.666   3.3639  -1.4114  -2.7447
 FWQ  C8   C  CR6    0   0.037   3.3115  -0.6477  -1.4363
 FWQ  C9   C  CR16   0  -0.302   3.0992  -1.2755  -0.2177
 FWQ  C10  C  CR6    0  -0.178   3.1200  -0.5543   0.9668
 FWQ  C11  C  CR16   0  -0.312   3.3416   0.8107   0.9390
 FWQ  C12  C  CR6    0   0.117   3.5592   1.4758  -0.2601
 FWQ  C14  C  CH2    0  -0.683   3.8264   2.9639  -0.2543
 FWQ  C15  C  CH2    0  -0.645   0.1317  -5.2919  -2.5035
 FWQ  C16  C  CR6    0   0.098  -0.6861  -4.9357  -1.2833
 FWQ  C17  C  CR16   0  -0.323  -0.4170  -5.5754  -0.0775
 FWQ  C19  C  CR16   0  -0.351  -2.2927  -4.4927   0.9486
 FWQ  C21  C  CR6    0   0.286  -1.7469  -4.0336  -1.3322
 FWQ  C18  C  CR6    0  -0.176  -1.2061  -5.3544   1.0348
 FWQ  C20  C  CR6    0   0.124  -2.5778  -3.8217  -0.2292
 FWQ  C36  C  CR6    0   0.090  -3.4873  -1.4315  -0.2750
 FWQ  C37  C  CR16   0  -0.307  -3.3092  -0.8176   0.9570
 FWQ  C13  C  CR6    0   0.289   3.5442   0.7323  -1.4378
 FWQ  C29  C  CH2    0  -0.668  -3.7801  -2.9151  -0.3190
 FWQ  C38  C  CR6    0  -0.187  -3.1651   0.5553   1.0620
 FWQ  C39  C  CR16   0  -0.295  -3.2045   1.3404  -0.0804
 FWQ  C40  C  CR6    0  -0.010  -3.3737   0.7619  -1.3309
 FWQ  C41  C  CR6    0   0.251  -3.4920  -0.6318  -1.4226
 FWQ  C43  C  CH2    0  -0.580  -3.5128   1.5850  -2.5938
 FWQ  C44  C  CR6    0   0.096   2.5774   3.8149  -0.2148
 FWQ  C45  C  CR6    0   0.254   1.8500   4.1294  -1.3718
 FWQ  C46  C  CR6    0   0.075   0.7030   4.9265  -1.2921
 FWQ  C47  C  CR16   0  -0.293   0.3047   5.4130  -0.0564
 FWQ  C48  C  CR6    0  -0.177   1.0196   5.1204   1.0924
 FWQ  C49  C  CR16   0  -0.336   2.1445   4.3170   1.0044
 FWQ  C50  C  CR6    0   0.016  -3.1822   3.0455  -2.4600
 FWQ  C51  C  CR16   0  -0.324  -4.1937   3.9965  -2.4111
 FWQ  C52  C  CR6    0  -0.209  -3.8982   5.3493  -2.3770
 FWQ  C53  C  CR16   0  -0.342  -2.5718   5.7602  -2.4091
 FWQ  C54  C  CR6    0   0.068  -1.5363   4.8393  -2.4464
 FWQ  C55  C  CR6    0   0.301  -1.8531   3.4766  -2.4430
 FWQ  O1   O  OH1    0  -0.654   2.2348   3.7327  -2.5995
 FWQ  O2   O  OH1    0  -0.667   3.7913   1.4133  -2.5880
 FWQ  O3   O  OH1    0  -0.642   0.7005  -2.5790  -2.6284
 FWQ  O4   O  OH1    0  -0.690  -2.0435  -3.3621  -2.4804
 FWQ  O5   O  OH1    0  -0.654  -3.6748  -1.1518  -2.6547
 FWQ  O6   O  OH1    0  -0.598  -0.8203   2.6128  -2.4745
 FWQ  S64  S  S      0   1.404   0.5967   5.8948   2.6409
 FWQ  S67  S  S      0   1.403   3.0330  -1.4203   2.5275
 FWQ  S68  S  S      0   1.411   5.3149  -6.2601  -2.3605
 FWQ  S69  S  S      0   1.410  -0.9332  -6.2634   2.5480
 FWQ  S70  S  S      0   1.408  -3.0007   1.2847   2.6855
 FWQ  S71  S  S      0   1.409  -5.2087   6.5530  -2.2366
 FWQ  C72  C  CH2    0  -0.573  -0.1014   5.2891  -2.5181
 FWQ  O7   O  OS     0  -0.747  -0.8532   6.1491   2.5965
 FWQ  O8   O  OS    -1  -0.755   1.0041   4.9511   3.6968
 FWQ  O9   O  OS     0  -0.778   1.3906   7.1417   2.6616
 FWQ  O10  O  OS     0  -0.746   2.4832  -0.4586   3.4974
 FWQ  O11  O  OS     0  -0.732   2.1806  -2.5962   2.2951
 FWQ  O12  O  OS    -1  -0.775   4.4369  -1.7783   2.8173
 FWQ  O13  O  OS     0  -0.753   6.3156  -5.7382  -3.3081
 FWQ  O14  O  OS    -1  -0.759   5.7552  -6.1815  -0.9567
 FWQ  O15  O  OS     0  -0.748   4.7960  -7.5882  -2.7326
 FWQ  O16  O  OS     0  -0.748   0.4418  -6.7862   2.4704
 FWQ  O17  O  OS     0  -0.754  -1.1341  -5.2925   3.6377
 FWQ  O18  O  OS    -1  -0.766  -1.9565  -7.3259   2.5354
 FWQ  O19  O  OS     0  -0.739  -3.1592   2.7353   2.4946
 FWQ  O20  O  OS     0  -0.777  -4.1035   0.6859   3.4697
 FWQ  O21  O  OS    -1  -0.741  -1.6767   0.8792   3.1765
 FWQ  O22  O  OS    -1  -0.763  -5.3965   6.7574  -0.7887
 FWQ  O23  O  OS     0  -0.754  -4.7184   7.7595  -2.9284
 FWQ  O24  O  OS     0  -0.754  -6.3825   5.9422  -2.8874
 FWQ  H1   H  HCR6   0   0.265   5.1584  -3.3941  -2.6182
 FWQ  H2   H  HCR6   0   0.262   2.4374  -6.6888  -2.3962
 FWQ  H3   H  HCH2   0   0.307   4.3612  -1.2953  -3.1792
 FWQ  H4   H  HCH2   0   0.275   2.6837  -0.9653  -3.4819
 FWQ  H5   H  HCR6   0   0.259   2.9243  -2.3429  -0.1866
 FWQ  H6   H  HCR6   0   0.251   3.3532   1.3803   1.8601
 FWQ  H7   H  HCH2   0   0.284   4.4120   3.1907   0.6378
 FWQ  H8   H  HCH2   0   0.275   4.4670   3.2469  -1.0926
 FWQ  H9   H  HCH2   0   0.275  -0.3783  -4.9837  -3.4193
 FWQ  H10  H  HCH2   0   0.287   0.1870  -6.3806  -2.5624
 FWQ  H11  H  HCR6   0   0.256   0.4133  -6.2692  -0.0277
 FWQ  H12  H  HCR6   0   0.256  -2.9301  -4.3308   1.8099
 FWQ  H13  H  HCR6   0   0.249  -3.3261  -1.4347   1.8485
 FWQ  H14  H  HCH2   0   0.272  -4.3717  -3.1636  -1.2036
 FWQ  H15  H  HCH2   0   0.283  -4.4323  -3.1441   0.5256
 FWQ  H16  H  HCR6   0   0.258  -3.1170   2.4155   0.0085
 FWQ  H17  H  HCH2   0   0.263  -2.9084   1.1416  -3.3918
 FWQ  H18  H  HCH2   0   0.282  -4.5432   1.4997  -2.9495
 FWQ  H19  H  HCR6   0   0.243  -0.5859   6.0278  -0.0006
 FWQ  H20  H  HCR6   0   0.245   2.7094   4.0762   1.8971
 FWQ  H21  H  HCR6   0   0.257  -5.2239   3.6617  -2.4273
 FWQ  H22  H  HCR6   0   0.254  -2.3302   6.8163  -2.4178
 FWQ  H23  H  HOH1   0   0.488   2.8631   2.9932  -2.5824
 FWQ  H24  H  HOH1   0   0.499   3.7226   0.8585  -3.3734
 FWQ  H25  H  HOH1   0   0.480   0.9256  -1.6521  -2.4965
 FWQ  H26  H  HOH1   0   0.491  -1.2190  -3.0831  -2.9073
 FWQ  H27  H  HOH1   0   0.486  -3.2809  -2.0412  -2.6889
 FWQ  H28  H  HOH1   0   0.467  -1.1022   1.7275  -2.2211
 FWQ  H29  H  HCH2   0   0.262  -0.0914   6.3758  -2.6381
 FWQ  H30  H  HCH2   0   0.266   0.3651   4.8833  -3.4151

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
 FWQ  O24  S71  deloc     1.475  0.020  1.475
 FWQ  C43  C50  single    1.503  0.020  1.503
 FWQ  C43  C40  single    1.514  0.020  1.514
 FWQ  C51  C52  aromatic  1.385  0.020  1.385
 FWQ  C51  C50  single    1.389  0.020  1.389
 FWQ  S71  O23  deloc     1.475  0.020  1.475
 FWQ  S71  C52  single    1.785  0.020  1.785
 FWQ  S71  O22  deloc     1.474  0.020  1.474
 FWQ  C52  C53  aromatic  1.389  0.020  1.389
 FWQ  C50  C55  aromatic  1.397  0.020  1.397
 FWQ  O19  S70  deloc     1.472  0.020  1.472
 FWQ  C39  C40  single    1.388  0.020  1.388
 FWQ  C39  C38  aromatic  1.387  0.020  1.387
 FWQ  O20  S70  deloc     1.480  0.020  1.480
 FWQ  C40  C41  aromatic  1.402  0.020  1.402
 FWQ  C55  O6   single    1.347  0.020  1.347
 FWQ  C55  C54  aromatic  1.399  0.020  1.399
 FWQ  C53  C54  single    1.386  0.020  1.386
 FWQ  C54  C72  single    1.505  0.020  1.505
 FWQ  S70  C38  single    1.787  0.020  1.787
 FWQ  S70  O21  deloc     1.469  0.020  1.469
 FWQ  C38  C37  aromatic  1.384  0.020  1.384
 FWQ  C41  O5   single    1.350  0.020  1.350
 FWQ  C41  C36  aromatic  1.399  0.020  1.399
 FWQ  C72  C46  single    1.510  0.020  1.510
 FWQ  C37  C36  single    1.388  0.020  1.388
 FWQ  C36  C29  single    1.513  0.020  1.513
 FWQ  C29  C20  single    1.508  0.020  1.508
 FWQ  C46  C45  aromatic  1.399  0.020  1.399
 FWQ  C46  C47  single    1.386  0.020  1.386
 FWQ  O1   C45  single    1.346  0.020  1.346
 FWQ  O17  S69  deloc     1.473  0.020  1.473
 FWQ  C45  C44  aromatic  1.402  0.020  1.402
 FWQ  C19  C20  single    1.385  0.020  1.385
 FWQ  C19  C18  aromatic  1.389  0.020  1.389
 FWQ  C47  C48  aromatic  1.384  0.020  1.384
 FWQ  C20  C21  aromatic  1.397  0.020  1.397
 FWQ  O16  S69  deloc     1.473  0.020  1.473
 FWQ  S69  C18  single    1.786  0.020  1.786
 FWQ  S69  O18  deloc     1.475  0.020  1.475
 FWQ  C18  C17  aromatic  1.382  0.020  1.382
 FWQ  C21  O4   single    1.363  0.020  1.363
 FWQ  C21  C16  aromatic  1.393  0.020  1.393
 FWQ  C44  C14  single    1.512  0.020  1.512
 FWQ  C44  C49  single    1.388  0.020  1.388
 FWQ  C48  C49  aromatic  1.385  0.020  1.385
 FWQ  C48  S64  single    1.782  0.020  1.782
 FWQ  O9   S64  deloc     1.478  0.020  1.478
 FWQ  C14  C12  single    1.512  0.020  1.512
 FWQ  C17  C16  single    1.391  0.020  1.391
 FWQ  S64  O7   deloc     1.473  0.020  1.473
 FWQ  S64  O8   deloc     1.474  0.020  1.474
 FWQ  C16  C15  single    1.511  0.020  1.511
 FWQ  O2   C13  single    1.359  0.020  1.359
 FWQ  C15  C4   single    1.506  0.020  1.506
 FWQ  C12  C13  aromatic  1.393  0.020  1.393
 FWQ  C12  C11  single    1.388  0.020  1.388
 FWQ  O3   C3   single    1.354  0.020  1.354
 FWQ  C13  C8   aromatic  1.399  0.020  1.399
 FWQ  C11  C10  aromatic  1.383  0.020  1.383
 FWQ  C4   C3   aromatic  1.396  0.020  1.396
 FWQ  C4   C5   single    1.387  0.020  1.387
 FWQ  C3   C2   aromatic  1.396  0.020  1.396
 FWQ  C8   C7   single    1.516  0.020  1.516
 FWQ  C8   C9   single    1.387  0.020  1.387
 FWQ  C10  C9   aromatic  1.387  0.020  1.387
 FWQ  C10  S67  single    1.787  0.020  1.787
 FWQ  C2   C7   single    1.503  0.020  1.503
 FWQ  C2   C1   single    1.388  0.020  1.388
 FWQ  C5   C6   aromatic  1.387  0.020  1.387
 FWQ  O10  S67  deloc     1.472  0.020  1.472
 FWQ  S67  O11  deloc     1.471  0.020  1.471
 FWQ  S67  O12  deloc     1.477  0.020  1.477
 FWQ  C1   C6   aromatic  1.385  0.020  1.385
 FWQ  C6   S68  single    1.787  0.020  1.787
 FWQ  O15  S68  deloc     1.474  0.020  1.474
 FWQ  S68  O13  deloc     1.474  0.020  1.474
 FWQ  S68  O14  deloc     1.473  0.020  1.473
 FWQ  C1   H1   single    0.930  0.020  1.080
 FWQ  C5   H2   single    0.930  0.020  1.080
 FWQ  C7   H3   single    0.970  0.020  1.090
 FWQ  C7   H4   single    0.970  0.020  1.090
 FWQ  C9   H5   single    0.930  0.020  1.080
 FWQ  C11  H6   single    0.930  0.020  1.080
 FWQ  C14  H7   single    0.970  0.020  1.090
 FWQ  C14  H8   single    0.970  0.020  1.090
 FWQ  C15  H9   single    0.970  0.020  1.090
 FWQ  C15  H10  single    0.970  0.020  1.090
 FWQ  C17  H11  single    0.930  0.020  1.080
 FWQ  C19  H12  single    0.930  0.020  1.080
 FWQ  C37  H13  single    0.930  0.020  1.080
 FWQ  C29  H14  single    0.970  0.020  1.090
 FWQ  C29  H15  single    0.970  0.020  1.090
 FWQ  C39  H16  single    0.930  0.020  1.080
 FWQ  C43  H17  single    0.970  0.020  1.090
 FWQ  C43  H18  single    0.970  0.020  1.090
 FWQ  C47  H19  single    0.930  0.020  1.080
 FWQ  C49  H20  single    0.930  0.020  1.080
 FWQ  C51  H21  single    0.930  0.020  1.080
 FWQ  C53  H22  single    0.930  0.020  1.080
 FWQ  O1   H23  single    0.850  0.020  0.980
 FWQ  O2   H24  single    0.850  0.020  0.980
 FWQ  O3   H25  single    0.850  0.020  0.980
 FWQ  O4   H26  single    0.850  0.020  0.980
 FWQ  O5   H27  single    0.850  0.020  0.980
 FWQ  O6   H28  single    0.850  0.020  0.980
 FWQ  C72  H29  single    0.970  0.020  1.090
 FWQ  C72  H30  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
 FWQ  H1   C1   C6   120.36  3.000
 FWQ  H1   C1   C2   118.63  3.000
 FWQ  C6   C1   C2   121.00  3.000
 FWQ  C7   C2   C3   121.68  3.000
 FWQ  C7   C2   C1   119.77  3.000
 FWQ  C3   C2   C1   118.55  3.000
 FWQ  O3   C3   C4   116.46  3.000
 FWQ  C4   C3   C2   121.30  3.000
 FWQ  O3   C3   C2   122.22  3.000
 FWQ  C15  C4   C5   120.50  3.000
 FWQ  C5   C4   C3   118.54  3.000
 FWQ  C15  C4   C3   120.94  3.000
 FWQ  H2   C5   C6   120.06  3.000
 FWQ  H2   C5   C4   118.90  3.000
 FWQ  C6   C5   C4   121.04  3.000
 FWQ  S68  C6   C5   120.91  3.000
 FWQ  S68  C6   C1   119.52  3.000
 FWQ  C5   C6   C1   119.55  3.000
 FWQ  H4   C7   H3   104.77  3.000
 FWQ  H4   C7   C8   110.70  3.000
 FWQ  H3   C7   C8   108.72  3.000
 FWQ  H4   C7   C2   109.75  3.000
 FWQ  H3   C7   C2   107.59  3.000
 FWQ  C8   C7   C2   114.78  3.000
 FWQ  C13  C8   C9   118.20  3.000
 FWQ  C9   C8   C7   122.38  3.000
 FWQ  C13  C8   C7   119.35  3.000
 FWQ  H5   C9   C10  119.39  3.000
 FWQ  H5   C9   C8   119.76  3.000
 FWQ  C10  C9   C8   120.84  3.000
 FWQ  S67  C10  C11  120.24  3.000
 FWQ  S67  C10  C9   119.55  3.000
 FWQ  C11  C10  C9   119.90  3.000
 FWQ  H6   C11  C12  118.74  3.000
 FWQ  H6   C11  C10  120.25  3.000
 FWQ  C12  C11  C10  121.01  3.000
 FWQ  C13  C12  C14  122.04  3.000
 FWQ  C13  C12  C11  118.22  3.000
 FWQ  C14  C12  C11  119.73  3.000
 FWQ  H8   C14  H7   105.00  3.000
 FWQ  H8   C14  C44  111.02  3.000
 FWQ  H7   C14  C44  107.76  3.000
 FWQ  H8   C14  C12  110.84  3.000
 FWQ  H7   C14  C12  107.61  3.000
 FWQ  C44  C14  C12  114.09  3.000
 FWQ  H10  C15  H9   105.05  3.000
 FWQ  H10  C15  C16  107.82  3.000
 FWQ  H9   C15  C16  110.95  3.000
 FWQ  H10  C15  C4   107.88  3.000
 FWQ  H9   C15  C4   109.85  3.000
 FWQ  C16  C15  C4   114.76  3.000
 FWQ  C21  C16  C17  118.38  3.000
 FWQ  C17  C16  C15  119.12  3.000
 FWQ  C21  C16  C15  122.42  3.000
 FWQ  H11  C17  C18  120.22  3.000
 FWQ  H11  C17  C16  118.86  3.000
 FWQ  C18  C17  C16  120.92  3.000
 FWQ  H12  C19  C20  118.84  3.000
 FWQ  H12  C19  C18  120.22  3.000
 FWQ  C20  C19  C18  120.94  3.000
 FWQ  O4   C21  C20  117.45  3.000
 FWQ  O4   C21  C16  120.95  3.000
 FWQ  C20  C21  C16  121.55  3.000
 FWQ  S69  C18  C19  119.19  3.000
 FWQ  S69  C18  C17  120.89  3.000
 FWQ  C19  C18  C17  119.73  3.000
 FWQ  C29  C20  C21  121.21  3.000
 FWQ  C21  C20  C19  118.38  3.000
 FWQ  C29  C20  C19  120.39  3.000
 FWQ  C41  C36  C29  122.42  3.000
 FWQ  C29  C36  C37  118.97  3.000
 FWQ  C41  C36  C37  118.41  3.000
 FWQ  H13  C37  C38  120.24  3.000
 FWQ  H13  C37  C36  118.43  3.000
 FWQ  C38  C37  C36  121.28  3.000
 FWQ  O2   C13  C12  116.49  3.000
 FWQ  C12  C13  C8   121.82  3.000
 FWQ  O2   C13  C8   121.68  3.000
 FWQ  H15  C29  H14  104.79  3.000
 FWQ  H15  C29  C36  107.39  3.000
 FWQ  H14  C29  C36  110.57  3.000
 FWQ  H15  C29  C20  107.70  3.000
 FWQ  H14  C29  C20  110.06  3.000
 FWQ  C36  C29  C20  115.68  3.000
 FWQ  S70  C38  C39  121.32  3.000
 FWQ  S70  C38  C37  118.89  3.000
 FWQ  C39  C38  C37  119.74  3.000
 FWQ  H16  C39  C40  119.85  3.000
 FWQ  H16  C39  C38  119.51  3.000
 FWQ  C40  C39  C38  120.64  3.000
 FWQ  C43  C40  C41  118.57  3.000
 FWQ  C41  C40  C39  118.92  3.000
 FWQ  C43  C40  C39  122.42  3.000
 FWQ  O5   C41  C40  117.02  3.000
 FWQ  O5   C41  C36  121.95  3.000
 FWQ  C40  C41  C36  120.96  3.000
 FWQ  H18  C43  H17  104.57  3.000
 FWQ  H18  C43  C50  108.18  3.000
 FWQ  H17  C43  C50  109.69  3.000
 FWQ  H18  C43  C40  108.40  3.000
 FWQ  H17  C43  C40  109.70  3.000
 FWQ  C50  C43  C40  115.71  3.000
 FWQ  C49  C44  C45  118.81  3.000
 FWQ  C49  C44  C14  118.96  3.000
 FWQ  C45  C44  C14  122.22  3.000
 FWQ  O1   C45  C46  117.01  3.000
 FWQ  O1   C45  C44  122.55  3.000
 FWQ  C46  C45  C44  120.40  3.000
 FWQ  C72  C46  C47  119.09  3.000
 FWQ  C47  C46  C45  119.09  3.000
 FWQ  C72  C46  C45  121.81  3.000
 FWQ  H19  C47  C48  120.10  3.000
 FWQ  H19  C47  C46  118.76  3.000
 FWQ  C48  C47  C46  121.14  3.000
 FWQ  S64  C48  C49  119.99  3.000
 FWQ  S64  C48  C47  120.44  3.000
 FWQ  C49  C48  C47  119.29  3.000
 FWQ  H20  C49  C48  120.00  3.000
 FWQ  H20  C49  C44  118.74  3.000
 FWQ  C48  C49  C44  121.26  3.000
 FWQ  C55  C50  C51  118.75  3.000
 FWQ  C55  C50  C43  120.66  3.000
 FWQ  C51  C50  C43  120.53  3.000
 FWQ  H21  C51  C52  120.34  3.000
 FWQ  H21  C51  C50  118.71  3.000
 FWQ  C52  C51  C50  120.93  3.000
 FWQ  S71  C52  C53  120.23  3.000
 FWQ  C53  C52  C51  119.48  3.000
 FWQ  S71  C52  C51  120.26  3.000
 FWQ  H22  C53  C54  118.73  3.000
 FWQ  H22  C53  C52  120.10  3.000
 FWQ  C54  C53  C52  121.16  3.000
 FWQ  C72  C54  C55  120.46  3.000
 FWQ  C72  C54  C53  120.98  3.000
 FWQ  C55  C54  C53  118.55  3.000
 FWQ  O6   C55  C54  116.81  3.000
 FWQ  C54  C55  C50  121.05  3.000
 FWQ  O6   C55  C50  122.09  3.000
 FWQ  H23  O1   C45  113.17  3.000
 FWQ  H24  O2   C13  112.83  3.000
 FWQ  H25  O3   C3   112.35  3.000
 FWQ  H26  O4   C21  109.13  3.000
 FWQ  H27  O5   C41  109.22  3.000
 FWQ  H28  O6   C55  111.03  3.000
 FWQ  O9   S64  O8   112.44  3.000
 FWQ  O8   S64  O7   113.85  3.000
 FWQ  O9   S64  O7   112.55  3.000
 FWQ  O8   S64  C48  106.18  3.000
 FWQ  O7   S64  C48  106.41  3.000
 FWQ  O9   S64  C48  104.55  3.000
 FWQ  O12  S67  O11  112.83  3.000
 FWQ  O12  S67  O10  112.57  3.000
 FWQ  O11  S67  O10  114.20  3.000
 FWQ  O12  S67  C10  104.03  3.000
 FWQ  O11  S67  C10  106.12  3.000
 FWQ  O10  S67  C10  106.08  3.000
 FWQ  O15  S68  O14  113.20  3.000
 FWQ  O14  S68  O13  113.01  3.000
 FWQ  O15  S68  O13  113.32  3.000
 FWQ  O14  S68  C6   105.22  3.000
 FWQ  O13  S68  C6   105.38  3.000
 FWQ  O15  S68  C6   105.76  3.000
 FWQ  O18  S69  O17  112.73  3.000
 FWQ  O18  S69  O16  113.04  3.000
 FWQ  O17  S69  O16  113.58  3.000
 FWQ  O18  S69  C18  104.68  3.000
 FWQ  O16  S69  C18  106.18  3.000
 FWQ  O17  S69  C18  105.69  3.000
 FWQ  O21  S70  O20  112.51  3.000
 FWQ  O21  S70  O19  114.36  3.000
 FWQ  O20  S70  O19  112.79  3.000
 FWQ  O21  S70  C38  105.89  3.000
 FWQ  O20  S70  C38  104.34  3.000
 FWQ  O19  S70  C38  105.93  3.000
 FWQ  O24  S71  O23  113.36  3.000
 FWQ  O23  S71  O22  112.93  3.000
 FWQ  O24  S71  O22  112.93  3.000
 FWQ  O22  S71  C52  105.32  3.000
 FWQ  O23  S71  C52  105.71  3.000
 FWQ  O24  S71  C52  105.69  3.000
 FWQ  H30  C72  H29  106.02  3.000
 FWQ  H30  C72  C54  109.64  3.000
 FWQ  H29  C72  C54  108.12  3.000
 FWQ  H30  C72  C46  110.53  3.000
 FWQ  H29  C72  C46  108.84  3.000
 FWQ  C54  C72  C46  113.40  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
 FWQ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 FWQ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 FWQ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FWQ  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FWQ  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FWQ  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FWQ  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 FWQ  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 FWQ  CONST_09  C12  C13  C8   C9      0.00   0.0  0
 FWQ  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 FWQ  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 FWQ  CONST_12  C13  C8   C9   C10     0.00   0.0  0
 FWQ  CONST_13  C19  C20  C21  C16     0.00   0.0  0
 FWQ  CONST_14  C19  C18  C17  C16     0.00   0.0  0
 FWQ  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 FWQ  CONST_16  C20  C21  C16  C17     0.00   0.0  0
 FWQ  CONST_17  C18  C19  C20  C21     0.00   0.0  0
 FWQ  CONST_18  C18  C17  C16  C21     0.00   0.0  0
 FWQ  CONST_19  C39  C40  C41  C36     0.00   0.0  0
 FWQ  CONST_20  C39  C38  C37  C36     0.00   0.0  0
 FWQ  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 FWQ  CONST_22  C40  C41  C36  C37     0.00   0.0  0
 FWQ  CONST_23  C41  C40  C39  C38     0.00   0.0  0
 FWQ  CONST_24  C41  C36  C37  C38     0.00   0.0  0
 FWQ  CONST_25  C47  C46  C45  C44     0.00   0.0  0
 FWQ  CONST_26  C47  C48  C49  C44     0.00   0.0  0
 FWQ  CONST_27  C48  C47  C46  C45     0.00   0.0  0
 FWQ  CONST_28  C48  C49  C44  C45     0.00   0.0  0
 FWQ  CONST_29  C49  C44  C45  C46     0.00   0.0  0
 FWQ  CONST_30  C49  C48  C47  C46     0.00   0.0  0
 FWQ  CONST_31  C53  C52  C51  C50     0.00   0.0  0
 FWQ  CONST_32  C53  C54  C55  C50     0.00   0.0  0
 FWQ  CONST_33  C54  C53  C52  C51     0.00   0.0  0
 FWQ  CONST_34  C54  C55  C50  C51     0.00   0.0  0
 FWQ  CONST_35  C55  C50  C51  C52     0.00   0.0  0
 FWQ  CONST_36  C55  C54  C53  C52     0.00   0.0  0
 FWQ  CONST_37  O3   C3   C2   C1    180.00   0.0  0
 FWQ  CONST_38  S68  C6   C1   C2    180.00   0.0  0
 FWQ  CONST_39  S68  C6   C5   C4    180.00   0.0  0
 FWQ  CONST_40  O3   C3   C4   C5    180.00   0.0  0
 FWQ  CONST_41  O2   C13  C8   C7      0.00   0.0  0
 FWQ  CONST_42  O3   C3   C2   C7      0.00   0.0  0
 FWQ  CONST_43  S67  C10  C9   C8    180.00   0.0  0
 FWQ  CONST_44  O2   C13  C8   C9    180.00   0.0  0
 FWQ  CONST_45  O2   C13  C12  C11   180.00   0.0  0
 FWQ  CONST_46  S67  C10  C11  C12   180.00   0.0  0
 FWQ  CONST_47  O1   C45  C44  C14     0.00   0.0  0
 FWQ  CONST_48  O2   C13  C12  C14     0.00   0.0  0
 FWQ  CONST_49  O4   C21  C16  C15     0.00   0.0  0
 FWQ  CONST_50  O3   C3   C4   C15     0.00   0.0  0
 FWQ  CONST_51  S69  C18  C17  C16   180.00   0.0  0
 FWQ  CONST_52  O4   C21  C16  C17   180.00   0.0  0
 FWQ  CONST_53  O4   C21  C20  C19   180.00   0.0  0
 FWQ  CONST_54  S69  C18  C19  C20   180.00   0.0  0
 FWQ  CONST_55  S70  C38  C37  C36   180.00   0.0  0
 FWQ  CONST_56  O5   C41  C36  C37   180.00   0.0  0
 FWQ  CONST_57  O5   C41  C36  C29     0.00   0.0  0
 FWQ  CONST_58  O4   C21  C20  C29     0.00   0.0  0
 FWQ  CONST_59  O5   C41  C40  C39   180.00   0.0  0
 FWQ  CONST_60  S70  C38  C39  C40   180.00   0.0  0
 FWQ  CONST_61  O6   C55  C50  C43     0.00   0.0  0
 FWQ  CONST_62  O5   C41  C40  C43     0.00   0.0  0
 FWQ  CONST_63  S64  C48  C49  C44   180.00   0.0  0
 FWQ  CONST_64  S64  C48  C47  C46   180.00   0.0  0
 FWQ  CONST_65  O1   C45  C46  C47   180.00   0.0  0
 FWQ  CONST_66  O1   C45  C44  C49   180.00   0.0  0
 FWQ  CONST_67  S71  C52  C51  C50   180.00   0.0  0
 FWQ  CONST_68  O6   C55  C50  C51   180.00   0.0  0
 FWQ  CONST_69  O6   C55  C54  C53   180.00   0.0  0
 FWQ  CONST_70  S71  C52  C53  C54   180.00   0.0  0
 FWQ  CONST_71  C72  C46  C45  O1      0.00   0.0  0
 FWQ  CONST_72  C72  C54  C55  O6      0.00   0.0  0
 FWQ  CONST_73  H2   C5   C6   C1    180.00   0.0  0
 FWQ  CONST_74  H1   C1   C2   C3    180.00   0.0  0
 FWQ  CONST_75  H5   C9   C8   C7      0.00   0.0  0
 FWQ  CONST_76  H6   C11  C10  C9    180.00   0.0  0
 FWQ  CONST_77  H20  C49  C44  C14     0.00   0.0  0
 FWQ  CONST_78  H11  C17  C16  C15     0.00   0.0  0
 FWQ  CONST_79  H12  C19  C18  C17   180.00   0.0  0
 FWQ  CONST_80  H16  C39  C38  C37   180.00   0.0  0
 FWQ  CONST_81  H13  C37  C36  C29     0.00   0.0  0
 FWQ  CONST_82  H21  C51  C50  C43     0.00   0.0  0
 FWQ  CONST_83  H19  C47  C46  C45   180.00   0.0  0
 FWQ  CONST_84  H22  C53  C52  C51   180.00   0.0  0
 FWQ  Var_01    C8   C7   C2   C1    -97.94  30.0  1
 FWQ  Var_02    C13  C8   C7   C2   -179.57  30.0  1
 FWQ  Var_03    C16  C15  C4   C3    -66.81  30.0  1
 FWQ  Var_04    C21  C16  C15  C4    109.61  30.0  1
 FWQ  Var_05    C44  C14  C12  C11   -83.86  30.0  1
 FWQ  Var_06    C45  C44  C14  C12   -83.18  30.0  1
 FWQ  Var_07    C36  C29  C20  C19   104.24  30.0  1
 FWQ  Var_08    C41  C36  C29  C20   102.36  30.0  1
 FWQ  Var_09    C50  C43  C40  C39    11.88  30.0  1
 FWQ  Var_10    C51  C50  C43  C40  -104.12  30.0  1
 FWQ  Var_11    C54  C72  C46  C45   121.24  30.0  1
 FWQ  Var_12    C55  C54  C72  C46   -66.40  30.0  1
 FWQ  Var_13    O15  S68  C6   C1   -161.45  30.0  2
 FWQ  Var_14    O10  S67  C10  C9   -155.40  30.0  2
 FWQ  Var_15    O17  S69  C18  C17   140.78  30.0  2
 FWQ  Var_16    O19  S70  C38  C37  -168.09  30.0  3
 FWQ  Var_17    O9   S64  C48  C47   -88.86  30.0  2
 FWQ  Var_18    O24  S71  C52  C51   -29.82  30.0  3

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
 FWQ  plan-1  C1   0.020
 FWQ  plan-1  C2   0.020
 FWQ  plan-1  C3   0.020
 FWQ  plan-1  C4   0.020
 FWQ  plan-1  C5   0.020
 FWQ  plan-1  C6   0.020
 FWQ  plan-1  C7   0.020
 FWQ  plan-1  C15  0.020
 FWQ  plan-1  O3   0.020
 FWQ  plan-1  S68  0.020
 FWQ  plan-1  H1   0.020
 FWQ  plan-1  H2   0.020
 FWQ  plan-2  C7   0.020
 FWQ  plan-2  C8   0.020
 FWQ  plan-2  C9   0.020
 FWQ  plan-2  C10  0.020
 FWQ  plan-2  C11  0.020
 FWQ  plan-2  C12  0.020
 FWQ  plan-2  C14  0.020
 FWQ  plan-2  C13  0.020
 FWQ  plan-2  O2   0.020
 FWQ  plan-2  S67  0.020
 FWQ  plan-2  H5   0.020
 FWQ  plan-2  H6   0.020
 FWQ  plan-3  C15  0.020
 FWQ  plan-3  C16  0.020
 FWQ  plan-3  C17  0.020
 FWQ  plan-3  C19  0.020
 FWQ  plan-3  C21  0.020
 FWQ  plan-3  C18  0.020
 FWQ  plan-3  C20  0.020
 FWQ  plan-3  C29  0.020
 FWQ  plan-3  O4   0.020
 FWQ  plan-3  S69  0.020
 FWQ  plan-3  H11  0.020
 FWQ  plan-3  H12  0.020
 FWQ  plan-4  C36  0.020
 FWQ  plan-4  C37  0.020
 FWQ  plan-4  C29  0.020
 FWQ  plan-4  C38  0.020
 FWQ  plan-4  C39  0.020
 FWQ  plan-4  C40  0.020
 FWQ  plan-4  C41  0.020
 FWQ  plan-4  C43  0.020
 FWQ  plan-4  O5   0.020
 FWQ  plan-4  S70  0.020
 FWQ  plan-4  H13  0.020
 FWQ  plan-4  H16  0.020
 FWQ  plan-5  C14  0.020
 FWQ  plan-5  C44  0.020
 FWQ  plan-5  C45  0.020
 FWQ  plan-5  C46  0.020
 FWQ  plan-5  C47  0.020
 FWQ  plan-5  C48  0.020
 FWQ  plan-5  C49  0.020
 FWQ  plan-5  O1   0.020
 FWQ  plan-5  S64  0.020
 FWQ  plan-5  C72  0.020
 FWQ  plan-5  H19  0.020
 FWQ  plan-5  H20  0.020
 FWQ  plan-6  C43  0.020
 FWQ  plan-6  C50  0.020
 FWQ  plan-6  C51  0.020
 FWQ  plan-6  C52  0.020
 FWQ  plan-6  C53  0.020
 FWQ  plan-6  C54  0.020
 FWQ  plan-6  C55  0.020
 FWQ  plan-6  O6   0.020
 FWQ  plan-6  S71  0.020
 FWQ  plan-6  C72  0.020
 FWQ  plan-6  H21  0.020
 FWQ  plan-6  H22  0.020

