# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 13:37:33 2020
#   Inital geometry file: a 263 line input string
#   Ligand name: 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-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(=C[C@H](NC(=O)c5ccc(NC(=O)C(/C)=C/c6ccc(O)cc6)cc5)C4=O)N)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
 FWE  FWE  '4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid'  ligand  99  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_FWE
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
 FWE  C13  C  CR16   0  -0.259    8.4356  -2.5017  -1.3111
 FWE  C15  C  C      0   0.550    6.1649  -3.3828  -0.8598
 FWE  C17  C  CR15   0  -0.240    4.1380  -4.4125   0.0771
 FWE  C21  C  CR5    0   0.558    2.8414  -3.7416  -0.3893
 FWE  C24  C  CR16   0  -0.248    0.2510  -2.2072   0.4355
 FWE  C26  C  CR6    0  -0.039   -2.0995  -2.7421   0.3029
 FWE  C02  C  CR6    0   0.351   16.1386   5.3408  -0.1619
 FWE  C03  C  CR16   0  -0.371   16.5532   4.1169  -0.6843
 FWE  C04  C  CR16   0  -0.283   15.6301   3.1079  -0.8914
 FWE  C05  C  CR6    0   0.089   14.2809   3.2673  -0.5616
 FWE  C06  C  C1     0  -0.265   13.3650   2.1564  -0.8035
 FWE  C08  C  CH3    0  -0.810   11.8230   2.4561   1.1698
 FWE  C11  C  CR6    0   0.391    9.2927  -0.4747  -0.3397
 FWE  C12  C  CR16   0  -0.302    9.4692  -1.5931  -1.1593
 FWE  C14  C  CR6    0  -0.062    7.2178  -2.3470  -0.6561
 FWE  C18  C  CR15   0  -0.431    3.7666  -4.9632   1.4136
 FWE  C19  C  CR5    0   0.555    2.4725  -4.6968   1.6544
 FWE  C23  C  CR6    0   0.309    0.5568  -3.5608   0.4909
 FWE  C25  C  CR16   0  -0.300   -1.0698  -1.8034   0.3358
 FWE  C29  C  CR6    0   0.331   -5.0904  -0.4725   0.5049
 FWE  C30  C  CR16   0  -0.332   -6.2102  -0.9618  -0.1792
 FWE  C31  C  CR16   0  -0.306   -7.3690  -0.2203  -0.1912
 FWE  C32  C  CR6    0  -0.202   -7.4792   1.0181   0.4464
 FWE  C33  C  C      0   0.634   -8.7109   1.8352   0.4510
 FWE  C35  C  CR6    0   0.310  -11.1069   1.7989  -0.2010
 FWE  C36  C  CR16   0  -0.339  -11.5456   3.0204   0.3191
 FWE  C37  C  CR16   0  -0.300  -12.8444   3.4253   0.0691
 FWE  C38  C  CR6    0  -0.289  -13.7351   2.6583  -0.6709
 FWE  C39  C  C      0   0.495  -15.1473   3.1104  -0.9220
 FWE  C42  C  CR6    0   0.320  -13.2986   1.4237  -1.1848
 FWE  C44  C  CR6    0   0.154  -11.9859   1.0080  -0.9460
 FWE  C46  C  CH3    0  -0.419  -11.1517  -0.1814  -2.7873
 FWE  C48  C  CR6    0   0.316   -6.3387   1.5292   1.0985
 FWE  C50  C  CR6    0   0.181   -5.1671   0.7688   1.1389
 FWE  C54  C  CR16   0  -0.263   -1.7797  -4.0970   0.3449
 FWE  C55  C  CR16   0  -0.280   -0.4613  -4.5066   0.4317
 FWE  C58  C  CR16   0  -0.279    7.0436  -1.2194   0.1457
 FWE  C59  C  CR16   0  -0.346    8.0603  -0.2991   0.2983
 FWE  C61  C  CR16   0  -0.298   13.8821   4.5116  -0.0611
 FWE  C62  C  CR16   0  -0.322   14.7906   5.5349   0.1364
 FWE  N10  N  NH1    0  -0.779   10.2621   0.4910  -0.0894
 FWE  N16  N  NH1    0  -0.643    5.2284  -3.4698   0.1054
 FWE  N20  N  NH2    0  -0.847    1.7135  -4.9174   2.7598
 FWE  N22  N  NR5    0  -0.665    1.8992  -3.9822   0.5778
 FWE  N28  N  NH1    0  -0.760   -3.8605  -1.1148   0.5677
 FWE  N34  N  NH1    0  -0.766   -9.8330   1.2540  -0.0149
 FWE  O40  O  O      0  -0.633  -15.8616   2.3122  -1.6117
 FWE  O41  O  OC    -1  -0.549  -15.5302   4.1898  -0.4660
 FWE  O43  O  OH1    0  -0.647  -14.1072   0.6465  -1.8927
 FWE  O45  O  O2     0  -0.497  -11.5517  -0.1980  -1.4186
 FWE  O47  O  O      0  -0.521   -8.6922   2.9952   0.8768
 FWE  O49  O  OH1    0  -0.620   -6.3135   2.7180   1.6922
 FWE  O51  O  O2     0  -0.493   -4.0625   1.2555   1.7678
 FWE  O53  O  O      0  -0.447   -4.3562  -3.1803  -0.2431
 FWE  O57  O  O      0  -0.486    6.1830  -4.1239  -1.8329
 FWE  H1   H  HCR6   0   0.262    8.5936  -3.3605  -1.9499
 FWE  H2   H  HCR5   0   0.299    4.3875  -5.1917  -0.6501
 FWE  H3   H  HCR6   0   0.283    1.0382  -1.4672   0.4760
 FWE  H4   H  HCR6   0   0.276   17.5947   3.9539  -0.9369
 FWE  H5   H  HCR6   0   0.262   15.9696   2.1676  -1.3086
 FWE  H6   H  H      0   0.261   13.6263   1.5329  -1.6528
 FWE  H7   H  HCH3   0   0.261   10.9802   3.1379   1.0261
 FWE  H8   H  HCH3   0   0.262   11.5223   1.7113   1.9090
 FWE  H9   H  HCH3   0   0.276   12.6265   3.0330   1.6219
 FWE  H10  H  HCR6   0   0.285   10.3991  -1.7651  -1.6742
 FWE  H11  H  HCR5   0   0.268    4.4294  -5.5132   2.0619
 FWE  H12  H  HCR6   0   0.268   -1.2673  -0.7416   0.2623
 FWE  H13  H  HCR6   0   0.290   -6.1797  -1.9040  -0.6977
 FWE  H14  H  HCR6   0   0.248   -8.1978  -0.6381  -0.7474
 FWE  H15  H  HCR6   0   0.273  -10.8938   3.6404   0.9099
 FWE  H16  H  HCR6   0   0.251  -13.1817   4.3717   0.4712
 FWE  H17  H  HCH3   0   0.222  -10.3471   0.5383  -2.9602
 FWE  H18  H  HCH3   0   0.244  -10.7895  -1.1793  -3.0264
 FWE  H19  H  HCH3   0   0.237  -11.9863   0.0601  -3.4470
 FWE  H20  H  HCH3   0   0.248   -3.1030   1.4420   3.5484
 FWE  H21  H  HCH3   0   0.239   -4.8519   1.7127   3.6511
 FWE  H22  H  HCH3   0   0.227   -4.2158   0.0622   3.4783
 FWE  H23  H  HCR6   0   0.275   -2.5632  -4.8403   0.3009
 FWE  H24  H  HCR6   0   0.294   -0.2256  -5.5634   0.4337
 FWE  H25  H  HCR6   0   0.262    6.1045  -1.0223   0.6471
 FWE  H26  H  HCR6   0   0.278    7.8957   0.5719   0.9212
 FWE  H27  H  HCR6   0   0.272   12.8388   4.7046   0.1485
 FWE  H28  H  HCR6   0   0.268   14.4560   6.4930   0.5135
 FWE  H29  H  HNH1   0   0.436    9.9800   1.1934   0.5767
 FWE  H30  H  HNH1   0   0.410    5.2943  -2.8901   0.9268
 FWE  H31  H  HNH2   0   0.401    2.1186  -5.5528   3.4287
 FWE  H32  H  HNH2   0   0.401    0.7252  -5.0738   2.6375
 FWE  H33  H  HNH1   0   0.416   -3.1333  -0.5632   0.9985
 FWE  H34  H  HNH1   0   0.425   -9.7758   0.2851  -0.2886
 FWE  H35  H  HOH1   0   0.477   17.8833   6.1156  -0.1869
 FWE  H37  H  HOH1   0   0.461  -14.9863   1.1913  -1.9094
 FWE  H38  H  HOH1   0   0.482   -7.1958   3.1325   1.5243
 FWE  C09  C  C      0   0.545   11.4970   0.6441  -0.6471
 FWE  O56  O  O      0  -0.428    2.6650  -3.1126  -1.4040
 FWE  C27  C  C      0   0.555   -3.5430  -2.3778   0.1745
 FWE  C07  C  C      0  -0.060   12.2727   1.8039  -0.1062
 FWE  O60  O  O      0  -0.467   11.9223  -0.0932  -1.5211
 FWE  O01  O  OH1    0  -0.625   16.9838   6.3628   0.0561
 FWE  C52  C  CH3    0  -0.419   -4.0728   1.1061   3.1885

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
 FWE  O01  C02  single    1.344  0.020  1.344
 FWE  C03  C02  aromatic  1.394  0.020  1.394
 FWE  C03  C04  aromatic  1.383  0.020  1.383
 FWE  C02  C62  aromatic  1.394  0.020  1.394
 FWE  C04  C05  aromatic  1.398  0.020  1.398
 FWE  C62  C61  aromatic  1.383  0.020  1.383
 FWE  C05  C61  aromatic  1.399  0.020  1.399
 FWE  C05  C06  single    1.460  0.020  1.460
 FWE  C06  C07  double    1.343  0.020  1.343
 FWE  C07  C09  single    1.496  0.020  1.496
 FWE  C07  C08  single    1.502  0.020  1.502
 FWE  C12  C13  aromatic  1.385  0.020  1.385
 FWE  C12  C11  aromatic  1.398  0.020  1.398
 FWE  N10  C11  single    1.391  0.020  1.391
 FWE  N10  C09  single    1.364  0.020  1.364
 FWE  C13  C14  aromatic  1.391  0.020  1.391
 FWE  C11  C59  aromatic  1.399  0.020  1.399
 FWE  C09  O60  double    1.220  0.020  1.220
 FWE  C46  O45  single    1.426  0.020  1.426
 FWE  C14  C15  single    1.491  0.020  1.491
 FWE  C14  C58  aromatic  1.395  0.020  1.395
 FWE  O57  C15  double    1.223  0.020  1.223
 FWE  C59  C58  aromatic  1.380  0.020  1.380
 FWE  O43  C42  single    1.326  0.020  1.326
 FWE  O40  C39  deloc     1.274  0.020  1.274
 FWE  O45  C44  single    1.366  0.020  1.366
 FWE  C15  N16  single    1.348  0.020  1.348
 FWE  C42  C44  aromatic  1.398  0.020  1.398
 FWE  C42  C38  aromatic  1.407  0.020  1.407
 FWE  O49  C48  single    1.329  0.020  1.329
 FWE  C44  C35  aromatic  1.398  0.020  1.398
 FWE  O51  C50  single    1.361  0.020  1.361
 FWE  O51  C52  single    1.429  0.020  1.429
 FWE  C39  C38  single    1.504  0.020  1.504
 FWE  C39  O41  deloc     1.233  0.020  1.233
 FWE  C38  C37  aromatic  1.389  0.020  1.389
 FWE  C25  C24  aromatic  1.385  0.020  1.385
 FWE  C25  C26  aromatic  1.394  0.020  1.394
 FWE  C35  N34  single    1.398  0.020  1.398
 FWE  C35  C36  aromatic  1.398  0.020  1.398
 FWE  C48  C50  aromatic  1.397  0.020  1.397
 FWE  C48  C32  aromatic  1.410  0.020  1.410
 FWE  C24  C23  aromatic  1.389  0.020  1.389
 FWE  C50  C29  aromatic  1.396  0.020  1.396
 FWE  N20  C19  single    1.359  0.020  1.359
 FWE  N34  C33  single    1.347  0.020  1.347
 FWE  C37  C36  aromatic  1.383  0.020  1.383
 FWE  C33  C32  single    1.478  0.020  1.478
 FWE  C33  O47  double    1.236  0.020  1.236
 FWE  C32  C31  aromatic  1.397  0.020  1.397
 FWE  C29  N28  single    1.389  0.020  1.389
 FWE  C29  C30  aromatic  1.400  0.020  1.400
 FWE  N28  C27  single    1.360  0.020  1.360
 FWE  C27  C26  single    1.494  0.020  1.494
 FWE  C27  O53  double    1.216  0.020  1.216
 FWE  C19  C18  double    1.343  0.020  1.343
 FWE  C19  N22  single    1.414  0.020  1.414
 FWE  C26  C54  aromatic  1.393  0.020  1.393
 FWE  N16  C17  single    1.442  0.020  1.442
 FWE  C23  N22  single    1.410  0.020  1.410
 FWE  C23  C55  aromatic  1.391  0.020  1.391
 FWE  C31  C30  aromatic  1.376  0.020  1.376
 FWE  C18  C17  single    1.492  0.020  1.492
 FWE  N22  C21  single    1.371  0.020  1.371
 FWE  C54  C55  aromatic  1.383  0.020  1.383
 FWE  C21  C17  single    1.533  0.020  1.533
 FWE  C21  O56  double    1.207  0.020  1.207
 FWE  C13  H1   single    0.930  0.020  1.080
 FWE  C17  H2   single    0.970  0.020  1.090
 FWE  C24  H3   single    0.930  0.020  1.080
 FWE  C03  H4   single    0.930  0.020  1.080
 FWE  C04  H5   single    0.930  0.020  1.080
 FWE  C06  H6   single    0.930  0.020  1.080
 FWE  C08  H7   single    0.970  0.020  1.090
 FWE  C08  H8   single    0.970  0.020  1.090
 FWE  C08  H9   single    0.970  0.020  1.090
 FWE  C12  H10  single    0.930  0.020  1.080
 FWE  C18  H11  single    0.930  0.020  1.080
 FWE  C25  H12  single    0.930  0.020  1.080
 FWE  C30  H13  single    0.930  0.020  1.080
 FWE  C31  H14  single    0.930  0.020  1.080
 FWE  C36  H15  single    0.930  0.020  1.080
 FWE  C37  H16  single    0.930  0.020  1.080
 FWE  C46  H17  single    0.970  0.020  1.090
 FWE  C46  H18  single    0.970  0.020  1.090
 FWE  C46  H19  single    0.970  0.020  1.090
 FWE  C52  H20  single    0.970  0.020  1.090
 FWE  C52  H21  single    0.970  0.020  1.090
 FWE  C52  H22  single    0.970  0.020  1.090
 FWE  C54  H23  single    0.930  0.020  1.080
 FWE  C55  H24  single    0.930  0.020  1.080
 FWE  C58  H25  single    0.930  0.020  1.080
 FWE  C59  H26  single    0.930  0.020  1.080
 FWE  C61  H27  single    0.930  0.020  1.080
 FWE  C62  H28  single    0.930  0.020  1.080
 FWE  N10  H29  single    0.860  0.020  1.020
 FWE  N16  H30  single    0.860  0.020  1.020
 FWE  N20  H31  single    0.890  0.020  1.040
 FWE  N20  H32  single    0.890  0.020  1.040
 FWE  N28  H33  single    0.860  0.020  1.020
 FWE  N34  H34  single    0.860  0.020  1.020
 FWE  O01  H35  single    0.850  0.020  0.980
 FWE  O43  H37  single    0.850  0.020  0.980
 FWE  O49  H38  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
 FWE  H1   C13  C14  119.61  3.000
 FWE  H1   C13  C12  118.46  3.000
 FWE  C14  C13  C12  121.92  3.000
 FWE  O57  C15  N16  122.75  3.000
 FWE  N16  C15  C14  115.96  3.000
 FWE  O57  C15  C14  121.27  3.000
 FWE  H2   C17  N16  107.82  3.000
 FWE  H2   C17  C18  112.89  3.000
 FWE  N16  C17  C18  114.33  3.000
 FWE  H2   C17  C21  107.59  3.000
 FWE  C18  C17  C21  102.92  3.000
 FWE  N16  C17  C21  111.08  3.000
 FWE  O56  C21  N22  125.73  3.000
 FWE  O56  C21  C17  127.42  3.000
 FWE  N22  C21  C17  106.85  3.000
 FWE  H3   C24  C25  119.84  3.000
 FWE  H3   C24  C23  120.35  3.000
 FWE  C25  C24  C23  119.80  3.000
 FWE  C54  C26  C27  117.49  3.000
 FWE  C54  C26  C25  119.00  3.000
 FWE  C27  C26  C25  123.47  3.000
 FWE  O01  C02  C62  117.87  3.000
 FWE  C62  C02  C03  119.34  3.000
 FWE  O01  C02  C03  122.78  3.000
 FWE  H4   C03  C04  119.78  3.000
 FWE  H4   C03  C02  120.34  3.000
 FWE  C04  C03  C02  119.87  3.000
 FWE  H5   C04  C05  119.49  3.000
 FWE  H5   C04  C03  118.79  3.000
 FWE  C05  C04  C03  121.71  3.000
 FWE  C61  C05  C06  123.86  3.000
 FWE  C06  C05  C04  118.66  3.000
 FWE  C61  C05  C04  117.44  3.000
 FWE  H6   C06  C07  116.83  3.000
 FWE  H6   C06  C05  114.56  3.000
 FWE  C07  C06  C05  128.60  3.000
 FWE  H9   C08  H8   106.49  3.000
 FWE  H9   C08  H7   107.06  3.000
 FWE  H8   C08  H7   107.58  3.000
 FWE  H9   C08  C07  111.25  3.000
 FWE  H8   C08  C07  111.19  3.000
 FWE  H7   C08  C07  112.95  3.000
 FWE  N10  C11  C59  116.41  3.000
 FWE  C59  C11  C12  118.63  3.000
 FWE  N10  C11  C12  124.96  3.000
 FWE  H10  C12  C11  121.15  3.000
 FWE  H10  C12  C13  119.17  3.000
 FWE  C11  C12  C13  119.68  3.000
 FWE  C58  C14  C15  123.51  3.000
 FWE  C58  C14  C13  118.03  3.000
 FWE  C15  C14  C13  118.46  3.000
 FWE  H11  C18  C19  125.86  3.000
 FWE  H11  C18  C17  125.02  3.000
 FWE  C19  C18  C17  109.09  3.000
 FWE  N22  C19  N20  118.37  3.000
 FWE  N22  C19  C18  110.76  3.000
 FWE  N20  C19  C18  130.68  3.000
 FWE  N22  C23  C55  119.76  3.000
 FWE  C55  C23  C24  120.00  3.000
 FWE  N22  C23  C24  120.23  3.000
 FWE  H12  C25  C26  121.61  3.000
 FWE  H12  C25  C24  117.71  3.000
 FWE  C26  C25  C24  120.67  3.000
 FWE  N28  C29  C50  116.06  3.000
 FWE  N28  C29  C30  124.65  3.000
 FWE  C50  C29  C30  119.25  3.000
 FWE  H13  C30  C31  119.45  3.000
 FWE  H13  C30  C29  121.24  3.000
 FWE  C31  C30  C29  119.31  3.000
 FWE  H14  C31  C32  121.09  3.000
 FWE  H14  C31  C30  116.20  3.000
 FWE  C32  C31  C30  122.69  3.000
 FWE  C48  C32  C33  118.19  3.000
 FWE  C33  C32  C31  123.85  3.000
 FWE  C48  C32  C31  117.95  3.000
 FWE  O47  C33  N34  122.47  3.000
 FWE  O47  C33  C32  120.48  3.000
 FWE  N34  C33  C32  117.04  3.000
 FWE  N34  C35  C44  115.05  3.000
 FWE  N34  C35  C36  125.23  3.000
 FWE  C44  C35  C36  119.69  3.000
 FWE  H15  C36  C37  119.95  3.000
 FWE  H15  C36  C35  121.16  3.000
 FWE  C37  C36  C35  118.89  3.000
 FWE  H16  C37  C38  118.75  3.000
 FWE  H16  C37  C36  118.78  3.000
 FWE  C38  C37  C36  122.46  3.000
 FWE  C42  C38  C39  119.62  3.000
 FWE  C39  C38  C37  121.67  3.000
 FWE  C42  C38  C37  118.71  3.000
 FWE  O41  C39  O40  125.08  3.000
 FWE  O41  C39  C38  119.55  3.000
 FWE  O40  C39  C38  115.37  3.000
 FWE  O43  C42  C44  119.31  3.000
 FWE  C44  C42  C38  119.35  3.000
 FWE  O43  C42  C38  121.34  3.000
 FWE  O45  C44  C42  120.14  3.000
 FWE  C42  C44  C35  120.90  3.000
 FWE  O45  C44  C35  118.95  3.000
 FWE  H19  C46  H18  108.95  3.000
 FWE  H19  C46  H17  108.77  3.000
 FWE  H18  C46  H17  108.90  3.000
 FWE  H19  C46  O45  111.62  3.000
 FWE  H18  C46  O45  107.07  3.000
 FWE  H17  C46  O45  111.46  3.000
 FWE  O49  C48  C50  117.25  3.000
 FWE  C50  C48  C32  119.63  3.000
 FWE  O49  C48  C32  123.12  3.000
 FWE  O51  C50  C48  119.95  3.000
 FWE  C48  C50  C29  121.12  3.000
 FWE  O51  C50  C29  118.90  3.000
 FWE  H23  C54  C55  119.33  3.000
 FWE  H23  C54  C26  120.09  3.000
 FWE  C55  C54  C26  120.59  3.000
 FWE  H24  C55  C54  119.77  3.000
 FWE  H24  C55  C23  120.28  3.000
 FWE  C54  C55  C23  119.93  3.000
 FWE  H25  C58  C59  117.80  3.000
 FWE  H25  C58  C14  121.45  3.000
 FWE  C59  C58  C14  120.72  3.000
 FWE  H26  C59  C58  119.20  3.000
 FWE  H26  C59  C11  119.80  3.000
 FWE  C58  C59  C11  121.00  3.000
 FWE  H27  C61  C62  118.30  3.000
 FWE  H27  C61  C05  120.19  3.000
 FWE  C62  C61  C05  121.47  3.000
 FWE  H28  C62  C61  120.11  3.000
 FWE  H28  C62  C02  119.78  3.000
 FWE  C61  C62  C02  120.11  3.000
 FWE  H29  N10  C11  114.05  3.000
 FWE  H29  N10  C09  116.45  3.000
 FWE  C11  N10  C09  129.46  3.000
 FWE  H30  N16  C17  116.21  3.000
 FWE  H30  N16  C15  120.09  3.000
 FWE  C17  N16  C15  123.63  3.000
 FWE  H32  N20  H31  112.14  3.000
 FWE  H32  N20  C19  118.30  3.000
 FWE  H31  N20  C19  114.70  3.000
 FWE  C23  N22  C19  125.75  3.000
 FWE  C23  N22  C21  123.94  3.000
 FWE  C19  N22  C21  110.31  3.000
 FWE  H33  N28  C29  113.87  3.000
 FWE  H33  N28  C27  117.55  3.000
 FWE  C29  N28  C27  128.53  3.000
 FWE  H34  N34  C35  112.96  3.000
 FWE  H34  N34  C33  117.47  3.000
 FWE  C35  N34  C33  129.57  3.000
 FWE  H37  O43  C42  102.60  3.000
 FWE  C46  O45  C44  114.26  3.000
 FWE  H38  O49  C48  106.37  3.000
 FWE  C52  O51  C50  114.60  3.000
 FWE  O60  C09  N10  122.74  3.000
 FWE  O60  C09  C07  123.14  3.000
 FWE  N10  C09  C07  114.12  3.000
 FWE  O53  C27  N28  123.76  3.000
 FWE  O53  C27  C26  120.96  3.000
 FWE  N28  C27  C26  115.28  3.000
 FWE  C09  C07  C08  119.24  3.000
 FWE  C08  C07  C06  124.80  3.000
 FWE  C09  C07  C06  115.93  3.000
 FWE  H35  O01  C02  110.55  3.000
 FWE  H22  C52  H21  108.99  3.000
 FWE  H22  C52  H20  108.91  3.000
 FWE  H21  C52  H20  108.96  3.000
 FWE  H22  C52  O51  111.38  3.000
 FWE  H21  C52  O51  111.64  3.000
 FWE  H20  C52  O51  106.88  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
 FWE  CONST_01   C59  C11  C12  C13     0.00   0.0  0
 FWE  CONST_02   C59  C58  C14  C13     0.00   0.0  0
 FWE  CONST_03   C54  C26  C25  C24     0.00   0.0  0
 FWE  CONST_04   C54  C55  C23  C24     0.00   0.0  0
 FWE  CONST_05   C23  C24  C25  C26     0.00   0.0  0
 FWE  CONST_06   C23  C55  C54  C26     0.00   0.0  0
 FWE  CONST_07   C05  C04  C03  C02     0.00   0.0  0
 FWE  CONST_08   C05  C61  C62  C02     0.00   0.0  0
 FWE  CONST_09   C61  C62  C02  C03     0.00   0.0  0
 FWE  CONST_10   C61  C05  C04  C03     0.00   0.0  0
 FWE  CONST_11   C62  C02  C03  C04     0.00   0.0  0
 FWE  CONST_12   C62  C61  C05  C04     0.00   0.0  0
 FWE  CONST_13   C14  C13  C12  C11     0.00   0.0  0
 FWE  CONST_14   C14  C58  C59  C11     0.00   0.0  0
 FWE  CONST_15   C58  C14  C13  C12     0.00   0.0  0
 FWE  CONST_16   C58  C59  C11  C12     0.00   0.0  0
 FWE  CONST_17   C55  C23  C24  C25     0.00   0.0  0
 FWE  CONST_18   C55  C54  C26  C25     0.00   0.0  0
 FWE  CONST_19   C32  C48  C50  C29     0.00   0.0  0
 FWE  CONST_20   C32  C31  C30  C29     0.00   0.0  0
 FWE  CONST_21   C48  C50  C29  C30     0.00   0.0  0
 FWE  CONST_22   C48  C32  C31  C30     0.00   0.0  0
 FWE  CONST_23   C50  C48  C32  C31     0.00   0.0  0
 FWE  CONST_24   C50  C29  C30  C31     0.00   0.0  0
 FWE  CONST_25   C38  C42  C44  C35     0.00   0.0  0
 FWE  CONST_26   C38  C37  C36  C35     0.00   0.0  0
 FWE  CONST_27   C42  C44  C35  C36     0.00   0.0  0
 FWE  CONST_28   C42  C38  C37  C36     0.00   0.0  0
 FWE  CONST_29   C44  C42  C38  C37     0.00   0.0  0
 FWE  CONST_30   C44  C35  C36  C37     0.00   0.0  0
 FWE  CONST_31   N22  C23  C24  C25   180.00   0.0  0
 FWE  CONST_32   N22  C23  C55  C54   180.00   0.0  0
 FWE  CONST_33   C19  N22  C21  C17     0.00   0.0  0
 FWE  CONST_34   C23  N22  C21  C17   180.00   0.0  0
 FWE  CONST_35   C18  C19  N22  C21     0.00   0.0  0
 FWE  CONST_36   C23  N22  C19  C18   180.00   0.0  0
 FWE  CONST_37   N10  C11  C12  C13   180.00   0.0  0
 FWE  CONST_38   C12  C13  C14  C15   180.00   0.0  0
 FWE  CONST_39   C59  C58  C14  C15   180.00   0.0  0
 FWE  CONST_40   C27  C26  C25  C24   180.00   0.0  0
 FWE  CONST_41   C06  C05  C04  C03   180.00   0.0  0
 FWE  CONST_42   O01  C02  C03  C04   180.00   0.0  0
 FWE  CONST_43   C62  C61  C05  C06   180.00   0.0  0
 FWE  CONST_44   C55  C54  C26  C27   180.00   0.0  0
 FWE  CONST_45   O49  C48  C50  C29   180.00   0.0  0
 FWE  CONST_46   O51  C50  C29  C30   180.00   0.0  0
 FWE  CONST_47   C33  C32  C31  C30   180.00   0.0  0
 FWE  CONST_48   O49  C48  C32  C31   180.00   0.0  0
 FWE  CONST_49   N28  C29  C30  C31   180.00   0.0  0
 FWE  CONST_50   O51  C50  C48  C32   180.00   0.0  0
 FWE  CONST_51   C50  C48  C32  C33   180.00   0.0  0
 FWE  CONST_52   O43  C42  C44  C35   180.00   0.0  0
 FWE  CONST_53   O45  C44  C35  C36   180.00   0.0  0
 FWE  CONST_54   C39  C38  C37  C36   180.00   0.0  0
 FWE  CONST_55   O43  C42  C38  C37   180.00   0.0  0
 FWE  CONST_56   N34  C35  C36  C37   180.00   0.0  0
 FWE  CONST_57   O45  C44  C42  C38   180.00   0.0  0
 FWE  CONST_58   C44  C42  C38  C39   180.00   0.0  0
 FWE  CONST_59   N34  C35  C44  C42   180.00   0.0  0
 FWE  CONST_60   N28  C29  C50  C48   180.00   0.0  0
 FWE  CONST_61   N10  C11  C59  C58   180.00   0.0  0
 FWE  CONST_62   O01  C02  C62  C61   180.00   0.0  0
 FWE  CONST_63   N20  C19  N22  C21   180.00   0.0  0
 FWE  CONST_64   O56  C21  N22  C19   180.00   0.0  0
 FWE  CONST_65   N20  C19  N22  C23     0.00   0.0  0
 FWE  CONST_66   O56  C21  N22  C23     0.00   0.0  0
 FWE  CONST_67   H25  C58  C14  C13   180.00   0.0  0
 FWE  CONST_68   H24  C55  C23  C24   180.00   0.0  0
 FWE  CONST_69   H3   C24  C25  C26   180.00   0.0  0
 FWE  CONST_70   H5   C04  C03  C02   180.00   0.0  0
 FWE  CONST_71   H27  C61  C62  C02   180.00   0.0  0
 FWE  CONST_72   H28  C62  C02  C03   180.00   0.0  0
 FWE  CONST_73   H4   C03  C04  C05   180.00   0.0  0
 FWE  CONST_74   H1   C13  C12  C11   180.00   0.0  0
 FWE  CONST_75   H26  C59  C11  C12   180.00   0.0  0
 FWE  CONST_76   H10  C12  C13  C14   180.00   0.0  0
 FWE  CONST_77   H12  C25  C24  C23   180.00   0.0  0
 FWE  CONST_78   H23  C54  C55  C23   180.00   0.0  0
 FWE  CONST_79   H14  C31  C30  C29   180.00   0.0  0
 FWE  CONST_80   H13  C30  C31  C32   180.00   0.0  0
 FWE  CONST_81   H16  C37  C36  C35   180.00   0.0  0
 FWE  CONST_82   H15  C36  C37  C38   180.00   0.0  0
 FWE  CONST_83   C14  C15  N16  C17   180.00   0.0  0
 FWE  CONST_84   C29  N28  C27  C26   180.00   0.0  0
 FWE  CONST_85   C35  N34  C33  C32   180.00   0.0  0
 FWE  CONST_86   C12  C11  N10  C09     0.00   0.0  0
 FWE  CONST_87   C59  C11  N10  C09   180.00   0.0  0
 FWE  CONST_88   C50  C29  N28  C27   180.00   0.0  0
 FWE  CONST_89   C30  C29  N28  C27     0.00   0.0  0
 FWE  CONST_90   C44  C35  N34  C33   180.00   0.0  0
 FWE  CONST_91   C36  C35  N34  C33     0.00   0.0  0
 FWE  CONST_92   H29  N10  C11  C12   180.00   0.0  0
 FWE  CONST_93   H33  N28  C29  C30   180.00   0.0  0
 FWE  CONST_94   H34  N34  C35  C36   180.00   0.0  0
 FWE  CONST_95   H31  N20  C19  C18     0.00   0.0  0
 FWE  CONST_97   O57  C15  N16  C17     0.00   0.0  0
 FWE  CONST_98   C11  N10  C09  C07   180.00   0.0  0
 FWE  CONST_99   O60  C09  N10  C11     0.00   0.0  0
 FWE  CONST_100  O53  C27  N28  C29     0.00   0.0  0
 FWE  CONST_101  O47  C33  N34  C35     0.00   0.0  0
 FWE  CONST_102  C09  C07  C06  C05   180.00   0.0  0
 FWE  CONST_103  C08  C07  C06  C05     0.00   0.0  0
 FWE  CONST_104  H30  N16  C15  C14     0.00   0.0  0
 FWE  CONST_105  H6   C06  C07  C08   180.00   0.0  0
 FWE  Var_01     C24  C23  N22  C21   -62.69  30.0  3
 FWE  Var_02     H11  C18  C19  N22  -178.61  30.0  1
 FWE  Var_03     O57  C15  C14  C13   -20.87  30.0  2
 FWE  Var_04     C07  C06  C05  C04   147.48  30.0  2
 FWE  Var_05     N28  C27  C26  C25   -22.84  30.0  2
 FWE  Var_06     N34  C33  C32  C31    10.24  30.0  2
 FWE  Var_07     O40  C39  C38  C37  -179.79  30.0  2
 FWE  Var_08     H17  C46  O45  C44    58.54  30.0  3
 FWE  Var_09     H20  C52  O51  C50   174.55  30.0  3
 FWE  Var_10     N10  C09  C07  C06  -166.97  30.0  2
 FWE  Var_11     H7   C08  C07  C06   103.18  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
 FWE  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
 FWE  plan-1   C15  0.020
 FWE  plan-1   C17  0.020
 FWE  plan-1   C14  0.020
 FWE  plan-1   N16  0.020
 FWE  plan-1   O57  0.020
 FWE  plan-1   H30  0.020
 FWE  plan-2   C17  0.020
 FWE  plan-2   C21  0.020
 FWE  plan-2   C18  0.020
 FWE  plan-2   C19  0.020
 FWE  plan-2   C23  0.020
 FWE  plan-2   N20  0.020
 FWE  plan-2   N22  0.020
 FWE  plan-2   H31  0.020
 FWE  plan-2   H32  0.020
 FWE  plan-2   O56  0.020
 FWE  plan-3   C38  0.020
 FWE  plan-3   C39  0.020
 FWE  plan-3   O40  0.020
 FWE  plan-3   O41  0.020
 FWE  plan-4   C02  0.020
 FWE  plan-4   C03  0.020
 FWE  plan-4   C04  0.020
 FWE  plan-4   C05  0.020
 FWE  plan-4   C06  0.020
 FWE  plan-4   C61  0.020
 FWE  plan-4   C62  0.020
 FWE  plan-4   H4   0.020
 FWE  plan-4   H5   0.020
 FWE  plan-4   H27  0.020
 FWE  plan-4   H28  0.020
 FWE  plan-4   O01  0.020
 FWE  plan-5   C05  0.020
 FWE  plan-5   C06  0.020
 FWE  plan-5   C08  0.020
 FWE  plan-5   H6   0.020
 FWE  plan-5   C09  0.020
 FWE  plan-5   C07  0.020
 FWE  plan-6   C13  0.020
 FWE  plan-6   C15  0.020
 FWE  plan-6   C11  0.020
 FWE  plan-6   C12  0.020
 FWE  plan-6   C14  0.020
 FWE  plan-6   C58  0.020
 FWE  plan-6   C59  0.020
 FWE  plan-6   N10  0.020
 FWE  plan-6   H1   0.020
 FWE  plan-6   H10  0.020
 FWE  plan-6   H25  0.020
 FWE  plan-6   H26  0.020
 FWE  plan-7   C24  0.020
 FWE  plan-7   C26  0.020
 FWE  plan-7   C23  0.020
 FWE  plan-7   C25  0.020
 FWE  plan-7   C54  0.020
 FWE  plan-7   C55  0.020
 FWE  plan-7   N22  0.020
 FWE  plan-7   H3   0.020
 FWE  plan-7   H12  0.020
 FWE  plan-7   H23  0.020
 FWE  plan-7   H24  0.020
 FWE  plan-7   C27  0.020
 FWE  plan-8   C35  0.020
 FWE  plan-8   C36  0.020
 FWE  plan-8   C37  0.020
 FWE  plan-8   C38  0.020
 FWE  plan-8   C39  0.020
 FWE  plan-8   C42  0.020
 FWE  plan-8   C44  0.020
 FWE  plan-8   N34  0.020
 FWE  plan-8   O43  0.020
 FWE  plan-8   O45  0.020
 FWE  plan-8   H15  0.020
 FWE  plan-8   H16  0.020
 FWE  plan-9   C29  0.020
 FWE  plan-9   C30  0.020
 FWE  plan-9   C31  0.020
 FWE  plan-9   C32  0.020
 FWE  plan-9   C33  0.020
 FWE  plan-9   C48  0.020
 FWE  plan-9   C50  0.020
 FWE  plan-9   N28  0.020
 FWE  plan-9   O49  0.020
 FWE  plan-9   O51  0.020
 FWE  plan-9   H13  0.020
 FWE  plan-9   H14  0.020
 FWE  plan-10  C32  0.020
 FWE  plan-10  C33  0.020
 FWE  plan-10  C35  0.020
 FWE  plan-10  N34  0.020
 FWE  plan-10  O47  0.020
 FWE  plan-10  H34  0.020
 FWE  plan-11  C11  0.020
 FWE  plan-11  N10  0.020
 FWE  plan-11  H29  0.020
 FWE  plan-11  C09  0.020
 FWE  plan-11  C07  0.020
 FWE  plan-11  O60  0.020
 FWE  plan-12  C26  0.020
 FWE  plan-12  C29  0.020
 FWE  plan-12  N28  0.020
 FWE  plan-12  O53  0.020
 FWE  plan-12  H33  0.020
 FWE  plan-12  C27  0.020

