# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 04:06:50 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(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
 FWW  FWW  '4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid'  ligand  98  62  .  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_FWW
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
 FWW  C13  C  CR16   0  -0.257    8.7625  -0.9698  -2.1407
 FWW  C15  C  C      0   0.549    6.3443  -1.4978  -2.1496
 FWW  C17  C  CR15   0  -0.237    4.1146  -2.4329  -1.7832
 FWW  C21  C  CR5    0   0.583    2.9218  -1.5277  -1.5091
 FWW  C24  C  CR16   0  -0.255    0.3515  -0.9284   0.1699
 FWW  C26  C  CR6    0  -0.035   -2.0025  -0.9445  -0.3410
 FWW  C02  C  CR6    0   0.351   17.6559   3.8303   2.3008
 FWW  C03  C  CR16   0  -0.371   17.8670   2.7668   1.4245
 FWW  C04  C  CR16   0  -0.283   16.7875   2.1445   0.8247
 FWW  C05  C  CR6    0   0.093   15.4714   2.5331   1.0937
 FWW  C06  C  C1     0  -0.266   14.3860   1.8229   0.4241
 FWW  C08  C  CH3    0  -0.809   12.6432   1.9039   2.2438
 FWW  C11  C  CR6    0   0.391    9.8457   0.2487  -0.3714
 FWW  C12  C  CR16   0  -0.303    9.9121  -0.4262  -1.5939
 FWW  C14  C  CR6    0  -0.061    7.5325  -0.8848  -1.4964
 FWW  C18  C  CH2    0  -0.594    3.7278  -3.7662  -1.1499
 FWW  C19  C  CR5    0   0.553    2.2505  -3.6561  -0.8925
 FWW  C23  C  CR6    0   0.331    0.5691  -1.8525  -0.8429
 FWW  C25  C  CR16   0  -0.268   -0.9305  -0.4631   0.4054
 FWW  C29  C  CR6    0   0.329   -5.7370  -1.1536  -0.0810
 FWW  C30  C  CR16   0  -0.334   -6.3656   0.0441   0.2808
 FWW  C31  C  CR16   0  -0.303   -7.7385   0.0802   0.3757
 FWW  C32  C  CR6    0  -0.201   -8.5406  -1.0386   0.1386
 FWW  C33  C  C      0   0.633  -10.0158  -1.0275   0.2295
 FWW  C35  C  C      0   0.311  -11.9705   0.4900   0.4417
 FWW  C36  C  C1     0  -0.341  -13.0200  -0.4337   0.4039
 FWW  C37  C  C1     0  -0.299  -14.3189   0.0230   0.5346
 FWW  C38  C  C      0  -0.289  -14.6247   1.3687   0.6890
 FWW  C39  C  C      0   0.495  -16.0449   1.8462   0.8144
 FWW  C42  C  C      0   0.321  -13.5716   2.3003   0.7192
 FWW  C44  C  C      0   0.152  -12.2534   1.8495   0.6037
 FWW  C46  C  CH3    0  -0.418  -10.8397   3.1765   1.9228
 FWW  C48  C  CR6    0   0.313   -7.9038  -2.2547  -0.1805
 FWW  C50  C  CR6    0   0.181   -6.5136  -2.2907  -0.3115
 FWW  C54  C  CR16   0  -0.291   -1.7695  -1.8671  -1.3577
 FWW  C55  C  CR16   0  -0.251   -0.4846  -2.3141  -1.6173
 FWW  C58  C  CR16   0  -0.275    7.4708  -0.2007  -0.2831
 FWW  C59  C  CR16   0  -0.347    8.6056   0.3596   0.2670
 FWW  C61  C  CR16   0  -0.299   15.2836   3.6191   1.9562
 FWW  C62  C  CR16   0  -0.322   16.3536   4.2615   2.5508
 FWW  N10  N  NH1    0  -0.780   10.9300   0.8324   0.2759
 FWW  N16  N  NH1    0  -0.652    5.3407  -1.8643  -1.3209
 FWW  N22  N  NR5    0  -0.662    1.8786  -2.3312  -1.0896
 FWW  N28  N  NH1    0  -0.752   -4.3652  -1.3210  -0.2192
 FWW  N34  N  NH1    0  -0.766  -10.6149   0.1772   0.3047
 FWW  O40  O  OC    -1  -0.549  -16.9653   1.0265   0.7879
 FWW  O41  O  O      0  -0.633  -16.1882   3.1054   0.9429
 FWW  O43  O  OH1    0  -0.648  -13.8040   3.5992   0.8546
 FWW  O45  O  O2     0  -0.497  -11.2205   2.7437   0.6186
 FWW  O47  O  O      0  -0.520  -10.6502  -2.0873   0.2196
 FWW  O49  O  OH1    0  -0.619   -8.5610  -3.3931  -0.3747
 FWW  O51  O  O2     0  -0.493   -5.8910  -3.4576  -0.6325
 FWW  O53  O  O      0  -0.444   -3.5325   0.7299   0.3327
 FWW  O57  O  O      0  -0.477    6.2978  -1.6709  -3.3579
 FWW  H1   H  HCR6   0   0.263    8.8356  -1.4851  -3.0891
 FWW  H2   H  HCR5   0   0.336    4.1783  -2.5411  -2.8686
 FWW  H3   H  HCR6   0   0.282    1.1738  -0.5815   0.7807
 FWW  H4   H  HCR6   0   0.275   18.8734   2.4287   1.2062
 FWW  H5   H  HCR6   0   0.262   16.9699   1.3258   0.1388
 FWW  H6   H  H      0   0.262   14.6421   1.4355  -0.5566
 FWW  H7   H  HCH3   0   0.262   12.0014   2.7888   2.2578
 FWW  H8   H  HCH3   0   0.260   12.0707   1.0781   2.6709
 FWW  H9   H  HCH3   0   0.276   13.4682   2.0922   2.9271
 FWW  H10  H  HCR6   0   0.287   10.8446  -0.5302  -2.1215
 FWW  H11  H  HCH2   0   0.316    3.9476  -4.6265  -1.7798
 FWW  H12  H  HCH2   0   0.317    4.2287  -3.9216  -0.1905
 FWW  H13  H  HCR6   0   0.275   -1.0969   0.2612   1.1911
 FWW  H14  H  HCR6   0   0.291   -5.7954   0.9322   0.4907
 FWW  H15  H  HCR6   0   0.250   -8.1763   1.0230   0.6764
 FWW  H16  H  H      0   0.275  -12.8334  -1.4856   0.2752
 FWW  H17  H  H      0   0.251  -15.1285  -0.6943   0.5087
 FWW  H18  H  HCH3   0   0.221  -10.5115   2.3374   2.5422
 FWW  H19  H  HCH3   0   0.244  -10.0095   3.8691   1.8004
 FWW  H20  H  HCH3   0   0.236  -11.6564   3.6903   2.4313
 FWW  H21  H  HCH3   0   0.249   -5.2841  -4.6572  -2.1556
 FWW  H22  H  HCH3   0   0.241   -6.9227  -4.0110  -2.3674
 FWW  H23  H  HCH3   0   0.226   -5.5134  -2.9622  -2.6289
 FWW  H24  H  HCR6   0   0.270   -2.5756  -2.2222  -1.9871
 FWW  H25  H  HCR6   0   0.284   -0.3076  -3.0090  -2.4267
 FWW  H26  H  HCR6   0   0.262    6.5330  -0.0678   0.2417
 FWW  H27  H  HCR6   0   0.279    8.5292   0.8963   1.2051
 FWW  H28  H  HCR6   0   0.272   14.2890   3.9995   2.1446
 FWW  H29  H  HCR6   0   0.268   16.1851   5.1079   3.2047
 FWW  H30  H  HNH1   0   0.435   10.6883   1.3031   1.1342
 FWW  H31  H  HNH1   0   0.417    5.4687  -1.7905  -0.3238
 FWW  H32  H  HNH1   0   0.422   -4.0847  -2.2764  -0.3879
 FWW  H33  H  HNH1   0   0.424  -10.0284   0.9926   0.2087
 FWW  H34  H  HOH1   0   0.477   19.5111   4.0994   2.6652
 FWW  H36  H  HOH1   0   0.461  -14.8360   3.6395   0.9161
 FWW  H37  H  HOH1   0   0.482   -9.5123  -3.2063  -0.1829
 FWW  O20  O  O      0  -0.408    1.4918  -4.5222  -0.5474
 FWW  C09  C  C      0   0.549   12.2423   0.8629  -0.0946
 FWW  O56  O  O      0  -0.396    2.8668  -0.3365  -1.6496
 FWW  C27  C  C      0   0.533   -3.3665  -0.4138  -0.0439
 FWW  C07  C  C      0  -0.062   13.1437   1.5689   0.8689
 FWW  O60  O  O      0  -0.467   12.6435   0.3679  -1.1350
 FWW  O01  O  OH1    0  -0.624   18.6604   4.4785   2.9137
 FWW  C52  C  CH3    0  -0.423   -5.9137  -3.7800  -2.0241

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
 FWW  O01  C02  single    1.343  0.020  1.343
 FWW  C62  C02  aromatic  1.394  0.020  1.394
 FWW  C62  C61  aromatic  1.382  0.020  1.382
 FWW  C02  C03  aromatic  1.394  0.020  1.394
 FWW  C61  C05  aromatic  1.399  0.020  1.399
 FWW  C03  C04  aromatic  1.383  0.020  1.383
 FWW  C05  C04  aromatic  1.398  0.020  1.398
 FWW  C05  C06  single    1.460  0.020  1.460
 FWW  C06  C07  double    1.344  0.020  1.344
 FWW  C07  C09  single    1.496  0.020  1.496
 FWW  C07  C08  single    1.501  0.020  1.501
 FWW  N10  C09  single    1.364  0.020  1.364
 FWW  N10  C11  single    1.391  0.020  1.391
 FWW  C59  C11  aromatic  1.399  0.020  1.399
 FWW  C59  C58  aromatic  1.380  0.020  1.380
 FWW  C09  O60  double    1.220  0.020  1.220
 FWW  C11  C12  aromatic  1.398  0.020  1.398
 FWW  C58  C14  aromatic  1.394  0.020  1.394
 FWW  C12  C13  aromatic  1.384  0.020  1.384
 FWW  O41  C39  deloc     1.274  0.020  1.274
 FWW  O43  C42  single    1.327  0.020  1.327
 FWW  C14  C13  aromatic  1.391  0.020  1.391
 FWW  C14  C15  single    1.488  0.020  1.488
 FWW  O45  C44  single    1.366  0.020  1.366
 FWW  O45  C46  single    1.426  0.020  1.426
 FWW  O57  C15  double    1.222  0.020  1.222
 FWW  C42  C44  aromatic  1.398  0.020  1.398
 FWW  C42  C38  aromatic  1.406  0.020  1.406
 FWW  C44  C35  aromatic  1.398  0.020  1.398
 FWW  O51  C50  single    1.361  0.020  1.361
 FWW  O51  C52  single    1.429  0.020  1.429
 FWW  C15  N16  single    1.352  0.020  1.352
 FWW  O49  C48  single    1.329  0.020  1.329
 FWW  C39  C38  single    1.504  0.020  1.504
 FWW  C39  O40  deloc     1.233  0.020  1.233
 FWW  C38  C37  aromatic  1.389  0.020  1.389
 FWW  C35  N34  single    1.398  0.020  1.398
 FWW  C35  C36  aromatic  1.399  0.020  1.399
 FWW  C54  C55  aromatic  1.385  0.020  1.385
 FWW  C54  C26  aromatic  1.392  0.020  1.392
 FWW  N34  C33  single    1.348  0.020  1.348
 FWW  C50  C48  aromatic  1.397  0.020  1.397
 FWW  C50  C29  aromatic  1.396  0.020  1.396
 FWW  C48  C32  aromatic  1.409  0.020  1.409
 FWW  C55  C23  aromatic  1.387  0.020  1.387
 FWW  C37  C36  aromatic  1.383  0.020  1.383
 FWW  O53  C27  double    1.216  0.020  1.216
 FWW  O20  C19  double    1.202  0.020  1.202
 FWW  C27  N28  single    1.361  0.020  1.361
 FWW  C27  C26  single    1.494  0.020  1.494
 FWW  C29  N28  single    1.389  0.020  1.389
 FWW  C29  C30  aromatic  1.400  0.020  1.400
 FWW  C32  C33  single    1.478  0.020  1.478
 FWW  C32  C31  aromatic  1.397  0.020  1.397
 FWW  C33  O47  double    1.235  0.020  1.235
 FWW  C26  C25  aromatic  1.392  0.020  1.392
 FWW  C19  N22  single    1.390  0.020  1.390
 FWW  C19  C18  single    1.504  0.020  1.504
 FWW  C30  C31  aromatic  1.377  0.020  1.377
 FWW  C23  N22  single    1.416  0.020  1.416
 FWW  C23  C24  aromatic  1.388  0.020  1.388
 FWW  N16  C17  single    1.428  0.020  1.428
 FWW  N22  C21  single    1.382  0.020  1.382
 FWW  C18  C17  single    1.526  0.020  1.526
 FWW  C25  C24  aromatic  1.384  0.020  1.384
 FWW  C21  C17  single    1.522  0.020  1.522
 FWW  C21  O56  double    1.201  0.020  1.201
 FWW  C13  H1   single    0.930  0.020  1.080
 FWW  C17  H2   single    0.970  0.020  1.090
 FWW  C24  H3   single    0.930  0.020  1.080
 FWW  C03  H4   single    0.930  0.020  1.080
 FWW  C04  H5   single    0.930  0.020  1.080
 FWW  C06  H6   single    0.930  0.020  1.080
 FWW  C08  H7   single    0.970  0.020  1.090
 FWW  C08  H8   single    0.970  0.020  1.090
 FWW  C08  H9   single    0.970  0.020  1.090
 FWW  C12  H10  single    0.930  0.020  1.080
 FWW  C18  H11  single    0.970  0.020  1.090
 FWW  C18  H12  single    0.970  0.020  1.090
 FWW  C25  H13  single    0.930  0.020  1.080
 FWW  C30  H14  single    0.930  0.020  1.080
 FWW  C31  H15  single    0.930  0.020  1.080
 FWW  C36  H16  single    0.930  0.020  1.080
 FWW  C37  H17  single    0.930  0.020  1.080
 FWW  C46  H18  single    0.970  0.020  1.090
 FWW  C46  H19  single    0.970  0.020  1.090
 FWW  C46  H20  single    0.970  0.020  1.090
 FWW  C52  H21  single    0.970  0.020  1.090
 FWW  C52  H22  single    0.970  0.020  1.090
 FWW  C52  H23  single    0.970  0.020  1.090
 FWW  C54  H24  single    0.930  0.020  1.080
 FWW  C55  H25  single    0.930  0.020  1.080
 FWW  C58  H26  single    0.930  0.020  1.080
 FWW  C59  H27  single    0.930  0.020  1.080
 FWW  C61  H28  single    0.930  0.020  1.080
 FWW  C62  H29  single    0.930  0.020  1.080
 FWW  N10  H30  single    0.860  0.020  1.020
 FWW  N16  H31  single    0.860  0.020  1.020
 FWW  N28  H32  single    0.860  0.020  1.020
 FWW  N34  H33  single    0.860  0.020  1.020
 FWW  O01  H34  single    0.850  0.020  0.980
 FWW  O43  H36  single    0.850  0.020  0.980
 FWW  O49  H37  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
 FWW  H1   C13  C14  119.66  3.000
 FWW  H1   C13  C12  118.51  3.000
 FWW  C14  C13  C12  121.83  3.000
 FWW  O57  C15  N16  122.66  3.000
 FWW  N16  C15  C14  115.80  3.000
 FWW  O57  C15  C14  121.53  3.000
 FWW  H2   C17  N16  108.11  3.000
 FWW  H2   C17  C18  109.91  3.000
 FWW  N16  C17  C18  115.54  3.000
 FWW  H2   C17  C21  106.47  3.000
 FWW  C18  C17  C21  104.26  3.000
 FWW  N16  C17  C21  112.18  3.000
 FWW  O56  C21  N22  125.29  3.000
 FWW  O56  C21  C17  127.21  3.000
 FWW  N22  C21  C17  107.48  3.000
 FWW  H3   C24  C25  120.02  3.000
 FWW  H3   C24  C23  120.42  3.000
 FWW  C25  C24  C23  119.55  3.000
 FWW  C54  C26  C27  122.24  3.000
 FWW  C27  C26  C25  118.28  3.000
 FWW  C54  C26  C25  119.45  3.000
 FWW  O01  C02  C62  117.86  3.000
 FWW  C62  C02  C03  119.34  3.000
 FWW  O01  C02  C03  122.79  3.000
 FWW  H4   C03  C04  119.80  3.000
 FWW  H4   C03  C02  120.35  3.000
 FWW  C04  C03  C02  119.85  3.000
 FWW  H5   C04  C05  119.35  3.000
 FWW  H5   C04  C03  118.89  3.000
 FWW  C05  C04  C03  121.75  3.000
 FWW  C61  C05  C06  124.09  3.000
 FWW  C06  C05  C04  118.45  3.000
 FWW  C61  C05  C04  117.42  3.000
 FWW  H6   C06  C07  116.74  3.000
 FWW  H6   C06  C05  114.38  3.000
 FWW  C07  C06  C05  128.87  3.000
 FWW  H9   C08  H8   106.44  3.000
 FWW  H9   C08  H7   107.28  3.000
 FWW  H8   C08  H7   107.42  3.000
 FWW  H9   C08  C07  111.17  3.000
 FWW  H8   C08  C07  111.37  3.000
 FWW  H7   C08  C07  112.83  3.000
 FWW  N10  C11  C59  116.44  3.000
 FWW  C59  C11  C12  118.64  3.000
 FWW  N10  C11  C12  124.92  3.000
 FWW  H10  C12  C11  121.09  3.000
 FWW  H10  C12  C13  119.21  3.000
 FWW  C11  C12  C13  119.71  3.000
 FWW  C58  C14  C15  123.29  3.000
 FWW  C15  C14  C13  118.53  3.000
 FWW  C58  C14  C13  118.17  3.000
 FWW  H12  C18  H11  107.63  3.000
 FWW  H12  C18  C19  108.07  3.000
 FWW  H11  C18  C19  110.81  3.000
 FWW  H12  C18  C17  111.85  3.000
 FWW  H11  C18  C17  113.53  3.000
 FWW  C19  C18  C17  104.84  3.000
 FWW  O20  C19  N22  123.95  3.000
 FWW  N22  C19  C18  107.96  3.000
 FWW  O20  C19  C18  128.06  3.000
 FWW  N22  C23  C55  119.53  3.000
 FWW  N22  C23  C24  119.81  3.000
 FWW  C55  C23  C24  120.66  3.000
 FWW  H13  C25  C26  120.18  3.000
 FWW  H13  C25  C24  119.43  3.000
 FWW  C26  C25  C24  120.38  3.000
 FWW  N28  C29  C50  115.78  3.000
 FWW  N28  C29  C30  124.90  3.000
 FWW  C50  C29  C30  119.31  3.000
 FWW  H14  C30  C31  119.56  3.000
 FWW  H14  C30  C29  121.23  3.000
 FWW  C31  C30  C29  119.20  3.000
 FWW  H15  C31  C32  120.85  3.000
 FWW  H15  C31  C30  116.45  3.000
 FWW  C32  C31  C30  122.68  3.000
 FWW  C48  C32  C33  118.12  3.000
 FWW  C33  C32  C31  123.83  3.000
 FWW  C48  C32  C31  118.04  3.000
 FWW  O47  C33  N34  122.62  3.000
 FWW  O47  C33  C32  120.38  3.000
 FWW  N34  C33  C32  116.99  3.000
 FWW  N34  C35  C44  115.16  3.000
 FWW  N34  C35  C36  125.26  3.000
 FWW  C44  C35  C36  119.57  3.000
 FWW  H16  C36  C37  119.81  3.000
 FWW  H16  C36  C35  121.24  3.000
 FWW  C37  C36  C35  118.95  3.000
 FWW  H17  C37  C38  118.71  3.000
 FWW  H17  C37  C36  118.78  3.000
 FWW  C38  C37  C36  122.51  3.000
 FWW  C42  C38  C39  119.68  3.000
 FWW  C39  C38  C37  121.68  3.000
 FWW  C42  C38  C37  118.65  3.000
 FWW  O41  C39  O40  125.13  3.000
 FWW  O40  C39  C38  119.48  3.000
 FWW  O41  C39  C38  115.38  3.000
 FWW  O43  C42  C44  119.30  3.000
 FWW  C44  C42  C38  119.39  3.000
 FWW  O43  C42  C38  121.31  3.000
 FWW  O45  C44  C42  120.06  3.000
 FWW  C42  C44  C35  120.93  3.000
 FWW  O45  C44  C35  118.99  3.000
 FWW  H20  C46  H19  108.90  3.000
 FWW  H20  C46  H18  108.79  3.000
 FWW  H19  C46  H18  108.85  3.000
 FWW  H20  C46  O45  111.68  3.000
 FWW  H19  C46  O45  107.11  3.000
 FWW  H18  C46  O45  111.43  3.000
 FWW  O49  C48  C50  117.16  3.000
 FWW  C50  C48  C32  119.55  3.000
 FWW  O49  C48  C32  123.29  3.000
 FWW  O51  C50  C48  119.97  3.000
 FWW  C48  C50  C29  121.14  3.000
 FWW  O51  C50  C29  118.86  3.000
 FWW  H24  C54  C55  118.42  3.000
 FWW  H24  C54  C26  121.14  3.000
 FWW  C55  C54  C26  120.40  3.000
 FWW  H25  C55  C54  119.98  3.000
 FWW  H25  C55  C23  120.50  3.000
 FWW  C54  C55  C23  119.52  3.000
 FWW  H26  C58  C59  117.98  3.000
 FWW  H26  C58  C14  121.35  3.000
 FWW  C59  C58  C14  120.65  3.000
 FWW  H27  C59  C58  119.23  3.000
 FWW  H27  C59  C11  119.79  3.000
 FWW  C58  C59  C11  120.98  3.000
 FWW  H28  C61  C62  118.26  3.000
 FWW  H28  C61  C05  120.25  3.000
 FWW  C62  C61  C05  121.45  3.000
 FWW  H29  C62  C61  120.17  3.000
 FWW  H29  C62  C02  119.70  3.000
 FWW  C61  C62  C02  120.13  3.000
 FWW  H30  N10  C11  113.90  3.000
 FWW  H30  N10  C09  116.83  3.000
 FWW  C11  N10  C09  129.26  3.000
 FWW  H31  N16  C17  117.28  3.000
 FWW  H31  N16  C15  119.48  3.000
 FWW  C17  N16  C15  123.14  3.000
 FWW  C23  N22  C19  123.02  3.000
 FWW  C23  N22  C21  123.67  3.000
 FWW  C19  N22  C21  113.28  3.000
 FWW  H32  N28  C29  113.89  3.000
 FWW  H32  N28  C27  116.64  3.000
 FWW  C29  N28  C27  129.19  3.000
 FWW  H33  N34  C35  113.09  3.000
 FWW  H33  N34  C33  117.30  3.000
 FWW  C35  N34  C33  129.54  3.000
 FWW  H36  O43  C42  102.65  3.000
 FWW  C46  O45  C44  114.24  3.000
 FWW  H37  O49  C48  106.60  3.000
 FWW  C52  O51  C50  114.58  3.000
 FWW  O60  C09  N10  122.61  3.000
 FWW  O60  C09  C07  122.85  3.000
 FWW  N10  C09  C07  114.53  3.000
 FWW  O53  C27  N28  124.54  3.000
 FWW  N28  C27  C26  114.07  3.000
 FWW  O53  C27  C26  121.38  3.000
 FWW  C09  C07  C08  119.62  3.000
 FWW  C08  C07  C06  124.70  3.000
 FWW  C09  C07  C06  115.65  3.000
 FWW  H34  O01  C02  110.64  3.000
 FWW  H23  C52  H22  108.86  3.000
 FWW  H23  C52  H21  108.93  3.000
 FWW  H22  C52  H21  109.06  3.000
 FWW  H23  C52  O51  111.37  3.000
 FWW  H22  C52  O51  111.66  3.000
 FWW  H21  C52  O51  106.89  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
 FWW  CONST_01  C59  C11  C12  C13     0.00   0.0  0
 FWW  CONST_02  C59  C58  C14  C13     0.00   0.0  0
 FWW  CONST_03  C54  C55  C23  C24     0.00   0.0  0
 FWW  CONST_04  C54  C26  C25  C24     0.00   0.0  0
 FWW  CONST_05  C23  C55  C54  C26     0.00   0.0  0
 FWW  CONST_06  C23  C24  C25  C26     0.00   0.0  0
 FWW  CONST_07  C05  C61  C62  C02     0.00   0.0  0
 FWW  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 FWW  CONST_09  C61  C62  C02  C03     0.00   0.0  0
 FWW  CONST_10  C61  C05  C04  C03     0.00   0.0  0
 FWW  CONST_11  C62  C02  C03  C04     0.00   0.0  0
 FWW  CONST_12  C62  C61  C05  C04     0.00   0.0  0
 FWW  CONST_13  C14  C58  C59  C11     0.00   0.0  0
 FWW  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 FWW  CONST_15  C58  C59  C11  C12     0.00   0.0  0
 FWW  CONST_16  C58  C14  C13  C12     0.00   0.0  0
 FWW  CONST_17  C55  C54  C26  C25     0.00   0.0  0
 FWW  CONST_18  C55  C23  C24  C25     0.00   0.0  0
 FWW  CONST_19  C32  C48  C50  C29     0.00   0.0  0
 FWW  CONST_20  C32  C31  C30  C29     0.00   0.0  0
 FWW  CONST_21  C48  C50  C29  C30     0.00   0.0  0
 FWW  CONST_22  C48  C32  C31  C30     0.00   0.0  0
 FWW  CONST_23  C50  C48  C32  C31     0.00   0.0  0
 FWW  CONST_24  C50  C29  C30  C31     0.00   0.0  0
 FWW  CONST_25  C38  C42  C44  C35     0.00   0.0  0
 FWW  CONST_26  C38  C37  C36  C35     0.00   0.0  0
 FWW  CONST_27  C42  C44  C35  C36     0.00   0.0  0
 FWW  CONST_28  C42  C38  C37  C36     0.00   0.0  0
 FWW  CONST_29  C44  C42  C38  C37     0.00   0.0  0
 FWW  CONST_30  C44  C35  C36  C37     0.00   0.0  0
 FWW  CONST_31  N22  C23  C24  C25   180.00   0.0  0
 FWW  CONST_32  N22  C23  C55  C54   180.00   0.0  0
 FWW  CONST_33  C19  N22  C21  C17     0.00   0.0  0
 FWW  CONST_34  C23  N22  C21  C17   180.00   0.0  0
 FWW  CONST_35  N10  C11  C12  C13   180.00   0.0  0
 FWW  CONST_36  C59  C58  C14  C15   180.00   0.0  0
 FWW  CONST_37  C12  C13  C14  C15   180.00   0.0  0
 FWW  CONST_38  C27  C26  C25  C24   180.00   0.0  0
 FWW  CONST_39  C06  C05  C04  C03   180.00   0.0  0
 FWW  CONST_40  O01  C02  C03  C04   180.00   0.0  0
 FWW  CONST_41  C62  C61  C05  C06   180.00   0.0  0
 FWW  CONST_42  C55  C54  C26  C27   180.00   0.0  0
 FWW  CONST_43  O49  C48  C50  C29   180.00   0.0  0
 FWW  CONST_44  O51  C50  C29  C30   180.00   0.0  0
 FWW  CONST_45  C33  C32  C31  C30   180.00   0.0  0
 FWW  CONST_46  O49  C48  C32  C31   180.00   0.0  0
 FWW  CONST_47  N28  C29  C30  C31   180.00   0.0  0
 FWW  CONST_48  O51  C50  C48  C32   180.00   0.0  0
 FWW  CONST_49  C50  C48  C32  C33   180.00   0.0  0
 FWW  CONST_50  O43  C42  C44  C35   180.00   0.0  0
 FWW  CONST_51  O45  C44  C35  C36   180.00   0.0  0
 FWW  CONST_52  C39  C38  C37  C36   180.00   0.0  0
 FWW  CONST_53  O43  C42  C38  C37   180.00   0.0  0
 FWW  CONST_54  N34  C35  C36  C37   180.00   0.0  0
 FWW  CONST_55  O45  C44  C42  C38   180.00   0.0  0
 FWW  CONST_56  C44  C42  C38  C39   180.00   0.0  0
 FWW  CONST_57  N34  C35  C44  C42   180.00   0.0  0
 FWW  CONST_58  N28  C29  C50  C48   180.00   0.0  0
 FWW  CONST_59  N10  C11  C59  C58   180.00   0.0  0
 FWW  CONST_60  O01  C02  C62  C61   180.00   0.0  0
 FWW  CONST_61  O56  C21  N22  C19   180.00   0.0  0
 FWW  CONST_62  O56  C21  N22  C23     0.00   0.0  0
 FWW  CONST_63  H26  C58  C14  C13   180.00   0.0  0
 FWW  CONST_64  H25  C55  C23  C24   180.00   0.0  0
 FWW  CONST_65  H3   C24  C25  C26   180.00   0.0  0
 FWW  CONST_66  H28  C61  C62  C02   180.00   0.0  0
 FWW  CONST_67  H5   C04  C03  C02   180.00   0.0  0
 FWW  CONST_68  H29  C62  C02  C03   180.00   0.0  0
 FWW  CONST_69  H4   C03  C04  C05   180.00   0.0  0
 FWW  CONST_70  H1   C13  C12  C11   180.00   0.0  0
 FWW  CONST_71  H27  C59  C11  C12   180.00   0.0  0
 FWW  CONST_72  H10  C12  C13  C14   180.00   0.0  0
 FWW  CONST_73  H24  C54  C55  C23   180.00   0.0  0
 FWW  CONST_74  H13  C25  C24  C23   180.00   0.0  0
 FWW  CONST_75  H15  C31  C30  C29   180.00   0.0  0
 FWW  CONST_76  H14  C30  C31  C32   180.00   0.0  0
 FWW  CONST_77  H17  C37  C36  C35   180.00   0.0  0
 FWW  CONST_78  H16  C36  C37  C38   180.00   0.0  0
 FWW  CONST_79  C14  C15  N16  C17   180.00   0.0  0
 FWW  CONST_80  C29  N28  C27  C26   180.00   0.0  0
 FWW  CONST_81  C35  N34  C33  C32   180.00   0.0  0
 FWW  CONST_82  C59  C11  N10  C09   180.00   0.0  0
 FWW  CONST_83  C12  C11  N10  C09     0.00   0.0  0
 FWW  CONST_84  C50  C29  N28  C27   180.00   0.0  0
 FWW  CONST_85  C30  C29  N28  C27     0.00   0.0  0
 FWW  CONST_86  C44  C35  N34  C33   180.00   0.0  0
 FWW  CONST_87  C36  C35  N34  C33     0.00   0.0  0
 FWW  CONST_88  H30  N10  C11  C12   180.00   0.0  0
 FWW  CONST_89  H32  N28  C29  C30   180.00   0.0  0
 FWW  CONST_90  H33  N34  C35  C36   180.00   0.0  0
 FWW  CONST_91  O57  C15  N16  C17     0.00   0.0  0
 FWW  CONST_92  C11  N10  C09  C07   180.00   0.0  0
 FWW  CONST_93  O60  C09  N10  C11     0.00   0.0  0
 FWW  CONST_94  O53  C27  N28  C29     0.00   0.0  0
 FWW  CONST_95  O47  C33  N34  C35     0.00   0.0  0
 FWW  CONST_96  C09  C07  C06  C05   180.00   0.0  0
 FWW  CONST_97  C08  C07  C06  C05     0.00   0.0  0
 FWW  CONST_98  H31  N16  C15  C14     0.00   0.0  0
 FWW  CONST_99  H6   C06  C07  C08   180.00   0.0  0
 FWW  Var_01    N22  C19  C18  C17   -10.96  30.0  1
 FWW  Var_02    C18  C19  N22  C21     2.60  30.0  1
 FWW  Var_03    C55  C23  N22  C21   116.60  30.0  2
 FWW  Var_04    O57  C15  C14  C13   -24.23  30.0  2
 FWW  Var_05    C07  C06  C05  C04   148.28  30.0  2
 FWW  Var_06    O53  C27  C26  C25    32.65  30.0  2
 FWW  Var_07    N34  C33  C32  C31    12.45  30.0  2
 FWW  Var_08    O41  C39  C38  C37  -179.59  30.0  2
 FWW  Var_09    H18  C46  O45  C44    60.41  30.0  3
 FWW  Var_10    H21  C52  O51  C50   173.11  30.0  3
 FWW  Var_11    N10  C09  C07  C06  -168.61  30.0  2
 FWW  Var_12    H7   C08  C07  C06   103.20  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
 FWW  chir_01  C17  N16  C18  C21  negativ

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
 FWW  plan-1   C15  0.020
 FWW  plan-1   C17  0.020
 FWW  plan-1   C14  0.020
 FWW  plan-1   N16  0.020
 FWW  plan-1   O57  0.020
 FWW  plan-1   H31  0.020
 FWW  plan-2   C18  0.020
 FWW  plan-2   C19  0.020
 FWW  plan-2   N22  0.020
 FWW  plan-2   O20  0.020
 FWW  plan-3   C17  0.020
 FWW  plan-3   C21  0.020
 FWW  plan-3   C19  0.020
 FWW  plan-3   C23  0.020
 FWW  plan-3   N22  0.020
 FWW  plan-3   O56  0.020
 FWW  plan-4   C38  0.020
 FWW  plan-4   C39  0.020
 FWW  plan-4   O40  0.020
 FWW  plan-4   O41  0.020
 FWW  plan-5   C35  0.020
 FWW  plan-5   C36  0.020
 FWW  plan-5   C37  0.020
 FWW  plan-5   C38  0.020
 FWW  plan-5   C39  0.020
 FWW  plan-5   C42  0.020
 FWW  plan-5   C44  0.020
 FWW  plan-5   N34  0.020
 FWW  plan-5   O43  0.020
 FWW  plan-5   O45  0.020
 FWW  plan-5   H16  0.020
 FWW  plan-5   H17  0.020
 FWW  plan-6   C05  0.020
 FWW  plan-6   C06  0.020
 FWW  plan-6   C08  0.020
 FWW  plan-6   H6   0.020
 FWW  plan-6   C09  0.020
 FWW  plan-6   C07  0.020
 FWW  plan-7   C29  0.020
 FWW  plan-7   C30  0.020
 FWW  plan-7   C31  0.020
 FWW  plan-7   C32  0.020
 FWW  plan-7   C33  0.020
 FWW  plan-7   C48  0.020
 FWW  plan-7   C50  0.020
 FWW  plan-7   N28  0.020
 FWW  plan-7   O49  0.020
 FWW  plan-7   O51  0.020
 FWW  plan-7   H14  0.020
 FWW  plan-7   H15  0.020
 FWW  plan-8   C24  0.020
 FWW  plan-8   C26  0.020
 FWW  plan-8   C23  0.020
 FWW  plan-8   C25  0.020
 FWW  plan-8   C54  0.020
 FWW  plan-8   C55  0.020
 FWW  plan-8   N22  0.020
 FWW  plan-8   H3   0.020
 FWW  plan-8   H13  0.020
 FWW  plan-8   H24  0.020
 FWW  plan-8   H25  0.020
 FWW  plan-8   C27  0.020
 FWW  plan-9   C13  0.020
 FWW  plan-9   C15  0.020
 FWW  plan-9   C11  0.020
 FWW  plan-9   C12  0.020
 FWW  plan-9   C14  0.020
 FWW  plan-9   C58  0.020
 FWW  plan-9   C59  0.020
 FWW  plan-9   N10  0.020
 FWW  plan-9   H1   0.020
 FWW  plan-9   H10  0.020
 FWW  plan-9   H26  0.020
 FWW  plan-9   H27  0.020
 FWW  plan-10  C02  0.020
 FWW  plan-10  C03  0.020
 FWW  plan-10  C04  0.020
 FWW  plan-10  C05  0.020
 FWW  plan-10  C06  0.020
 FWW  plan-10  C61  0.020
 FWW  plan-10  C62  0.020
 FWW  plan-10  H4   0.020
 FWW  plan-10  H5   0.020
 FWW  plan-10  H28  0.020
 FWW  plan-10  H29  0.020
 FWW  plan-10  O01  0.020
 FWW  plan-11  C32  0.020
 FWW  plan-11  C33  0.020
 FWW  plan-11  C35  0.020
 FWW  plan-11  N34  0.020
 FWW  plan-11  O47  0.020
 FWW  plan-11  H33  0.020
 FWW  plan-12  C11  0.020
 FWW  plan-12  N10  0.020
 FWW  plan-12  H30  0.020
 FWW  plan-12  C09  0.020
 FWW  plan-12  C07  0.020
 FWW  plan-12  O60  0.020
 FWW  plan-13  C26  0.020
 FWW  plan-13  C29  0.020
 FWW  plan-13  N28  0.020
 FWW  plan-13  O53  0.020
 FWW  plan-13  H32  0.020
 FWW  plan-13  C27  0.020

