# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:57:39 2022
#   Inital geometry file: a 229 line input string
#   Ligand name: N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5
#
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
 BHT  BHT  N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium  ligand  79  52  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BHT
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
 BHT  O43  O  OS     0  -0.747  18.3216   2.6198  42.6394
 BHT  S39  S  S      0   1.417  18.7117   3.9644  43.0943
 BHT  O44  O  OS     0  -0.743  19.8871   3.9692  43.9812
 BHT  O45  O  OS    -1  -0.754  18.7983   4.9471  42.0016
 BHT  C32  C  CR6    0  -0.207  17.3415   4.5392  44.0995
 BHT  C26  C  CR16   0  -0.321  17.5897   5.2641  45.2534
 BHT  C38  C  CR16   0  -0.265  16.0398   4.2824  43.6872
 BHT  C33  C  CR16   0  -0.239  14.9833   4.7622  44.4461
 BHT  C27  C  CR16   0  -0.315  15.2175   5.5124  45.5883
 BHT  C23  C  CR6    0   0.353  16.5238   5.7744  45.9928
 BHT  N20  N  NH1    0  -0.779  16.7307   6.4983  47.1739
 BHT  C17  C  C      0   0.396  17.6458   7.4694  47.4099
 BHT  C12  C  C1     0  -0.334  17.7633   7.9741  48.7232
 BHT  C6   C  C1     0  -0.271  18.6754   8.9500  49.0221
 BHT  C11  C  C1     0  -0.316  18.4636   8.0256  46.4065
 BHT  C5   C  C1     0  -0.269  19.3538   9.0233  46.7139
 BHT  C2   C  C      0  -0.009  19.5058   9.5106  48.0274
 BHT  C1   C  C      0   0.215  20.4614  10.5335  48.3352
 BHT  C4   C  CR6    0  -0.014  20.7611  11.5447  47.3650
 BHT  C10  C  CR16   0  -0.268  19.7812  12.0162  46.4650
 BHT  C16  C  CR16   0  -0.335  20.0631  12.9974  45.5534
 BHT  C9   C  CR16   0  -0.270  22.0515  12.1028  47.2613
 BHT  C15  C  CR16   0  -0.317  22.3542  13.0663  46.3330
 BHT  C19  C  CR6    0   0.399  21.3570  13.5539  45.4653
 BHT  N22  N  NC1    1  -0.777  21.5833  14.5027  44.5241
 BHT  C25  C  CR6    0   0.339  22.7164  15.2999  44.3430
 BHT  C30  C  CR16   0  -0.313  23.1121  15.5990  43.0373
 BHT  C36  C  CR16   0  -0.237  24.2000  16.4185  42.8072
 BHT  C42  C  CR6    0  -0.220  24.9201  16.9437  43.8757
 BHT  S49  S  S      0   1.413  26.3185  18.0063  43.5381
 BHT  O51  O  OS    -1  -0.754  27.1941  17.2136  42.6583
 BHT  O52  O  OS     0  -0.746  26.9208  18.3099  44.8473
 BHT  O50  O  OS     0  -0.756  25.7415  19.1851  42.8693
 BHT  C37  C  CR16   0  -0.257  24.5254  16.6569  45.1726
 BHT  C31  C  CR16   0  -0.298  23.4224  15.8492  45.4099
 BHT  C3   C  CR6    0  -0.007  21.1167  10.5492  49.6071
 BHT  C8   C  CR16   0  -0.268  21.5158  11.7600  50.2159
 BHT  C14  C  CR16   0  -0.334  22.1415  11.7758  51.4319
 BHT  C7   C  CR16   0  -0.271  21.3915   9.3576  50.3100
 BHT  C13  C  CR16   0  -0.316  22.0404   9.3579  51.5183
 BHT  C18  C  CR6    0   0.399  22.4382  10.5738  52.1113
 BHT  N21  N  NH1    0  -0.778  23.0605  10.6560  53.3105
 BHT  C24  C  CR6    0   0.348  23.5171   9.6131  54.1262
 BHT  C28  C  CR16   0  -0.310  24.2119   8.5267  53.6059
 BHT  C29  C  CR16   0  -0.314  23.3136   9.7066  55.5031
 BHT  C35  C  CR16   0  -0.236  23.7845   8.7114  56.3413
 BHT  C40  C  CR16   0  -0.274  24.4429   7.6029  55.8230
 BHT  C34  C  CR6    0  -0.205  24.6511   7.5199  54.4550
 BHT  S41  S  S      0   1.416  25.4477   6.0838  53.7339
 BHT  O47  O  OS     0  -0.754  24.3429   5.3257  53.1238
 BHT  O48  O  OS     0  -0.743  26.0959   5.3829  54.8542
 BHT  O46  O  OS    -1  -0.749  26.3985   6.6187  52.7449
 BHT  H26  H  HCR6   0   0.294  18.6075   5.4082  45.5906
 BHT  H38  H  HCR6   0   0.268  15.8459   3.7035  42.7942
 BHT  H33  H  HCR6   0   0.268  13.9652   4.5615  44.1403
 BHT  H27  H  HCR6   0   0.276  14.3869   5.8954  46.1679
 BHT  H20  H  HNH1   0   0.416  16.0789   6.3112  47.9216
 BHT  H12  H  H      0   0.281  17.1185   7.5850  49.5014
 BHT  H6   H  H      0   0.283  18.7225   9.3259  50.0356
 BHT  H11  H  H      0   0.292  18.3977   7.6852  45.3839
 BHT  H5   H  H      0   0.283  19.9854   9.4084  45.9245
 BHT  H10  H  HCR6   0   0.283  18.7691  11.6389  46.5277
 BHT  H16  H  HCR6   0   0.281  19.2810  13.3649  44.9008
 BHT  H9   H  HCR6   0   0.284  22.8485  11.7215  47.8857
 BHT  H15  H  HCR6   0   0.293  23.3733  13.4159  46.2571
 BHT  H22  H  HNC1   0   0.417  20.8601  14.6158  43.8291
 BHT  H30  H  HCR6   0   0.276  22.5643  15.1825  42.2012
 BHT  H36  H  HCR6   0   0.272  24.4905  16.6319  41.7865
 BHT  H37  H  HCR6   0   0.271  25.0642  17.0729  46.0129
 BHT  H31  H  HCR6   0   0.288  23.1054  15.6767  46.4296
 BHT  H8   H  HCR6   0   0.283  21.2828  12.7031  49.7399
 BHT  H14  H  HCR6   0   0.282  22.4062  12.7225  51.8861
 BHT  H7   H  HCR6   0   0.285  21.1270   8.4047  49.8714
 BHT  H13  H  HCR6   0   0.292  22.2331   8.4130  52.0043
 BHT  H21  H  HNH1   0   0.417  23.1394  11.5824  53.7037
 BHT  H28  H  HCR6   0   0.296  24.4340   8.4781  52.5475
 BHT  H29  H  HCR6   0   0.277  22.7861  10.5594  55.9117
 BHT  H35  H  HCR6   0   0.268  23.6262   8.7936  57.4084
 BHT  H40  H  HCR6   0   0.268  24.7965   6.8224  56.4821

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
 BHT  O43  S39  deloc     1.472  0.020  1.472
 BHT  S39  O44  deloc     1.473  0.020  1.473
 BHT  S39  O45  deloc     1.472  0.020  1.472
 BHT  S39  C32  single    1.794  0.020  1.794
 BHT  C32  C26  aromatic  1.385  0.020  1.385
 BHT  C32  C38  aromatic  1.389  0.020  1.389
 BHT  C26  C23  aromatic  1.394  0.020  1.394
 BHT  C26  H26  single    0.930  0.020  1.080
 BHT  C38  C33  aromatic  1.386  0.020  1.386
 BHT  C38  H38  single    0.930  0.020  1.080
 BHT  C33  C27  aromatic  1.386  0.020  1.386
 BHT  C33  H33  single    0.930  0.020  1.080
 BHT  C27  C23  aromatic  1.392  0.020  1.392
 BHT  C27  H27  single    0.930  0.020  1.080
 BHT  C23  N20  single    1.401  0.020  1.401
 BHT  N20  C17  single    1.355  0.020  1.355
 BHT  N20  H20  single    0.860  0.020  1.020
 BHT  C17  C12  aromatic  1.412  0.020  1.412
 BHT  C17  C11  aromatic  1.409  0.020  1.409
 BHT  C12  C6   aromatic  1.369  0.020  1.369
 BHT  C12  H12  single    0.930  0.020  1.080
 BHT  C6   C2   aromatic  1.412  0.020  1.412
 BHT  C6   H6   single    0.930  0.020  1.080
 BHT  C11  C5   aromatic  1.372  0.020  1.372
 BHT  C11  H11  single    0.930  0.020  1.080
 BHT  C5   C2   aromatic  1.409  0.020  1.409
 BHT  C5   H5   single    0.930  0.020  1.080
 BHT  C2   C1   single    1.433  0.020  1.433
 BHT  C1   C4   double    1.433  0.020  1.433
 BHT  C1   C3   single    1.431  0.020  1.431
 BHT  C4   C10  single    1.412  0.020  1.412
 BHT  C4   C9   single    1.410  0.020  1.410
 BHT  C10  C16  double    1.369  0.020  1.369
 BHT  C10  H10  single    0.930  0.020  1.080
 BHT  C16  C19  single    1.411  0.020  1.411
 BHT  C16  H16  single    0.930  0.020  1.080
 BHT  C9   C15  double    1.372  0.020  1.372
 BHT  C9   H9   single    0.930  0.020  1.080
 BHT  C15  C19  single    1.409  0.020  1.409
 BHT  C15  H15  single    0.930  0.020  1.080
 BHT  C19  N22  double    1.355  0.020  1.355
 BHT  N22  C25  single    1.397  0.020  1.397
 BHT  N22  H22  single    0.860  0.020  1.020
 BHT  C25  C30  aromatic  1.397  0.020  1.397
 BHT  C25  C31  aromatic  1.392  0.020  1.392
 BHT  C30  C36  aromatic  1.381  0.020  1.381
 BHT  C30  H30  single    0.930  0.020  1.080
 BHT  C36  C42  aromatic  1.391  0.020  1.391
 BHT  C36  H36  single    0.930  0.020  1.080
 BHT  C42  S49  single    1.788  0.020  1.788
 BHT  C42  C37  aromatic  1.386  0.020  1.386
 BHT  S49  O51  deloc     1.473  0.020  1.473
 BHT  S49  O52  deloc     1.473  0.020  1.473
 BHT  S49  O50  deloc     1.473  0.020  1.473
 BHT  C37  C31  aromatic  1.388  0.020  1.388
 BHT  C37  H37  single    0.930  0.020  1.080
 BHT  C31  H31  single    0.930  0.020  1.080
 BHT  C3   C8   aromatic  1.413  0.020  1.413
 BHT  C3   C7   aromatic  1.411  0.020  1.411
 BHT  C8   C14  aromatic  1.368  0.020  1.368
 BHT  C8   H8   single    0.930  0.020  1.080
 BHT  C14  C18  aromatic  1.412  0.020  1.412
 BHT  C14  H14  single    0.930  0.020  1.080
 BHT  C7   C13  aromatic  1.372  0.020  1.372
 BHT  C7   H7   single    0.930  0.020  1.080
 BHT  C13  C18  aromatic  1.410  0.020  1.410
 BHT  C13  H13  single    0.930  0.020  1.080
 BHT  C18  N21  single    1.354  0.020  1.354
 BHT  N21  C24  single    1.401  0.020  1.401
 BHT  N21  H21  single    0.860  0.020  1.020
 BHT  C24  C28  aromatic  1.391  0.020  1.391
 BHT  C24  C29  aromatic  1.395  0.020  1.395
 BHT  C28  C34  aromatic  1.388  0.020  1.388
 BHT  C28  H28  single    0.930  0.020  1.080
 BHT  C29  C35  aromatic  1.384  0.020  1.384
 BHT  C29  H29  single    0.930  0.020  1.080
 BHT  C35  C40  aromatic  1.390  0.020  1.390
 BHT  C35  H35  single    0.930  0.020  1.080
 BHT  C40  C34  aromatic  1.386  0.020  1.386
 BHT  C40  H40  single    0.930  0.020  1.080
 BHT  C34  S41  single    1.794  0.020  1.794
 BHT  S41  O47  deloc     1.472  0.020  1.472
 BHT  S41  O48  deloc     1.472  0.020  1.472
 BHT  S41  O46  deloc     1.472  0.020  1.472

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
 BHT  C32  S39  O45  104.30  3.000
 BHT  C32  S39  O44  105.73  3.000
 BHT  O45  S39  O44  113.45  3.000
 BHT  C32  S39  O43  105.27  3.000
 BHT  O45  S39  O43  113.33  3.000
 BHT  O44  S39  O43  113.62  3.000
 BHT  C38  C32  C26  120.79  3.000
 BHT  C38  C32  S39  119.34  3.000
 BHT  C26  C32  S39  119.84  3.000
 BHT  H26  C26  C23  120.35  3.000
 BHT  H26  C26  C32  119.86  3.000
 BHT  C23  C26  C32  119.76  3.000
 BHT  H38  C38  C33  120.03  3.000
 BHT  H38  C38  C32  120.79  3.000
 BHT  C33  C38  C32  119.18  3.000
 BHT  H33  C33  C27  119.49  3.000
 BHT  H33  C33  C38  119.88  3.000
 BHT  C27  C33  C38  120.63  3.000
 BHT  H27  C27  C23  119.84  3.000
 BHT  H27  C27  C33  120.18  3.000
 BHT  C23  C27  C33  119.98  3.000
 BHT  N20  C23  C27  118.74  3.000
 BHT  N20  C23  C26  121.57  3.000
 BHT  C27  C23  C26  119.63  3.000
 BHT  H20  N20  C17  116.10  3.000
 BHT  H20  N20  C23  115.69  3.000
 BHT  C17  N20  C23  128.10  3.000
 BHT  C11  C17  C12  118.23  3.000
 BHT  C11  C17  N20  123.43  3.000
 BHT  C12  C17  N20  118.32  3.000
 BHT  H12  C12  C6   119.74  3.000
 BHT  H12  C12  C17  119.37  3.000
 BHT  C6   C12  C17  120.90  3.000
 BHT  H6   C6   C2   119.76  3.000
 BHT  H6   C6   C12  118.77  3.000
 BHT  C2   C6   C12  121.41  3.000
 BHT  H11  C11  C5   118.76  3.000
 BHT  H11  C11  C17  120.97  3.000
 BHT  C5   C11  C17  120.27  3.000
 BHT  H5   C5   C2   119.60  3.000
 BHT  H5   C5   C11  118.31  3.000
 BHT  C2   C5   C11  122.03  3.000
 BHT  C1   C2   C5   121.26  3.000
 BHT  C1   C2   C6   121.62  3.000
 BHT  C5   C2   C6   117.12  3.000
 BHT  C3   C1   C4   119.88  3.000
 BHT  C3   C1   C2   120.27  3.000
 BHT  C4   C1   C2   119.85  3.000
 BHT  C9   C4   C10  117.15  3.000
 BHT  C9   C4   C1   121.37  3.000
 BHT  C10  C4   C1   121.48  3.000
 BHT  H10  C10  C16  118.77  3.000
 BHT  H10  C10  C4   119.74  3.000
 BHT  C16  C10  C4   121.40  3.000
 BHT  H16  C16  C19  119.38  3.000
 BHT  H16  C16  C10  119.73  3.000
 BHT  C19  C16  C10  120.88  3.000
 BHT  H9   C9   C15  118.40  3.000
 BHT  H9   C9   C4   119.49  3.000
 BHT  C15  C9   C4   121.99  3.000
 BHT  H15  C15  C19  120.83  3.000
 BHT  H15  C15  C9   118.89  3.000
 BHT  C19  C15  C9   120.24  3.000
 BHT  N22  C19  C15  123.48  3.000
 BHT  N22  C19  C16  118.20  3.000
 BHT  C15  C19  C16  118.29  3.000
 BHT  H22  N22  C25  115.33  3.000
 BHT  H22  N22  C19  115.90  3.000
 BHT  C25  N22  C19  128.67  3.000
 BHT  C31  C25  C30  119.22  3.000
 BHT  C31  C25  N22  122.47  3.000
 BHT  C30  C25  N22  118.24  3.000
 BHT  H30  C30  C36  119.86  3.000
 BHT  H30  C30  C25  119.74  3.000
 BHT  C36  C30  C25  120.40  3.000
 BHT  H36  C36  C42  120.71  3.000
 BHT  H36  C36  C30  119.04  3.000
 BHT  C42  C36  C30  120.24  3.000
 BHT  C37  C42  S49  121.49  3.000
 BHT  C37  C42  C36  119.55  3.000
 BHT  S49  C42  C36  118.95  3.000
 BHT  O50  S49  O52  113.50  3.000
 BHT  O50  S49  O51  113.10  3.000
 BHT  O52  S49  O51  113.51  3.000
 BHT  O50  S49  C42  104.77  3.000
 BHT  O52  S49  C42  105.93  3.000
 BHT  O51  S49  C42  104.94  3.000
 BHT  H37  C37  C31  119.15  3.000
 BHT  H37  C37  C42  120.38  3.000
 BHT  C31  C37  C42  120.46  3.000
 BHT  H31  C31  C37  119.14  3.000
 BHT  H31  C31  C25  120.72  3.000
 BHT  C37  C31  C25  120.11  3.000
 BHT  C7   C3   C8   117.01  3.000
 BHT  C7   C3   C1   121.53  3.000
 BHT  C8   C3   C1   121.46  3.000
 BHT  H8   C8   C14  118.66  3.000
 BHT  H8   C8   C3   119.78  3.000
 BHT  C14  C8   C3   121.49  3.000
 BHT  H14  C14  C18  119.40  3.000
 BHT  H14  C14  C8   119.66  3.000
 BHT  C18  C14  C8   120.93  3.000
 BHT  H7   C7   C13  118.23  3.000
 BHT  H7   C7   C3   119.63  3.000
 BHT  C13  C7   C3   122.08  3.000
 BHT  H13  C13  C18  120.99  3.000
 BHT  H13  C13  C7   118.73  3.000
 BHT  C18  C13  C7   120.27  3.000
 BHT  N21  C18  C13  123.69  3.000
 BHT  N21  C18  C14  118.11  3.000
 BHT  C13  C18  C14  118.19  3.000
 BHT  H21  N21  C24  115.53  3.000
 BHT  H21  N21  C18  115.90  3.000
 BHT  C24  N21  C18  128.36  3.000
 BHT  C29  C24  C28  119.64  3.000
 BHT  C29  C24  N21  118.51  3.000
 BHT  C28  C24  N21  121.79  3.000
 BHT  H28  C28  C34  120.04  3.000
 BHT  H28  C28  C24  120.22  3.000
 BHT  C34  C28  C24  119.72  3.000
 BHT  H29  C29  C35  120.25  3.000
 BHT  H29  C29  C24  119.75  3.000
 BHT  C35  C29  C24  120.00  3.000
 BHT  H35  C35  C40  119.85  3.000
 BHT  H35  C35  C29  119.54  3.000
 BHT  C40  C35  C29  120.60  3.000
 BHT  H40  C40  C34  120.62  3.000
 BHT  H40  C40  C35  120.23  3.000
 BHT  C34  C40  C35  119.14  3.000
 BHT  S41  C34  C40  120.75  3.000
 BHT  S41  C34  C28  118.38  3.000
 BHT  C40  C34  C28  120.84  3.000
 BHT  O46  S41  O48  113.57  3.000
 BHT  O46  S41  O47  113.16  3.000
 BHT  O48  S41  O47  113.62  3.000
 BHT  O46  S41  C34  105.42  3.000
 BHT  O48  S41  C34  105.72  3.000
 BHT  O47  S41  C34  104.22  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
 BHT  CONST_01  C27  C23  C26  C32     0.00   0.0  0
 BHT  CONST_02  C27  C33  C38  C32     0.00   0.0  0
 BHT  CONST_03  C33  C38  C32  C26     0.00   0.0  0
 BHT  CONST_04  C33  C27  C23  C26     0.00   0.0  0
 BHT  CONST_05  C23  C26  C32  C38     0.00   0.0  0
 BHT  CONST_06  C23  C27  C33  C38     0.00   0.0  0
 BHT  CONST_07  C2   C6   C12  C17     0.00   0.0  0
 BHT  CONST_08  C2   C5   C11  C17     0.00   0.0  0
 BHT  CONST_09  C5   C11  C17  C12     0.00   0.0  0
 BHT  CONST_10  C5   C2   C6   C12     0.00   0.0  0
 BHT  CONST_11  C11  C17  C12  C6      0.00   0.0  0
 BHT  CONST_12  C11  C5   C2   C6      0.00   0.0  0
 BHT  CONST_13  C42  C36  C30  C25     0.00   0.0  0
 BHT  CONST_14  C42  C37  C31  C25     0.00   0.0  0
 BHT  CONST_15  C37  C31  C25  C30     0.00   0.0  0
 BHT  CONST_16  C37  C42  C36  C30     0.00   0.0  0
 BHT  CONST_17  C31  C25  C30  C36     0.00   0.0  0
 BHT  CONST_18  C31  C37  C42  C36     0.00   0.0  0
 BHT  CONST_19  C18  C14  C8   C3      0.00   0.0  0
 BHT  CONST_20  C18  C13  C7   C3      0.00   0.0  0
 BHT  CONST_21  C13  C7   C3   C8      0.00   0.0  0
 BHT  CONST_22  C13  C18  C14  C8      0.00   0.0  0
 BHT  CONST_23  C7   C3   C8   C14     0.00   0.0  0
 BHT  CONST_24  C7   C13  C18  C14     0.00   0.0  0
 BHT  CONST_25  C40  C34  C28  C24     0.00   0.0  0
 BHT  CONST_26  C40  C35  C29  C24     0.00   0.0  0
 BHT  CONST_27  C35  C29  C24  C28     0.00   0.0  0
 BHT  CONST_28  C35  C40  C34  C28     0.00   0.0  0
 BHT  CONST_29  C34  C28  C24  C29     0.00   0.0  0
 BHT  CONST_30  C34  C40  C35  C29     0.00   0.0  0
 BHT  CONST_31  C23  C26  C32  S39   180.00   0.0  0
 BHT  CONST_32  C33  C38  C32  S39   180.00   0.0  0
 BHT  CONST_33  N20  C23  C26  C32   180.00   0.0  0
 BHT  CONST_34  N20  C23  C27  C33   180.00   0.0  0
 BHT  CONST_35  C6   C12  C17  N20   180.00   0.0  0
 BHT  CONST_36  C5   C11  C17  N20   180.00   0.0  0
 BHT  CONST_37  C1   C2   C6   C12   180.00   0.0  0
 BHT  CONST_38  C1   C2   C5   C11   180.00   0.0  0
 BHT  CONST_39  C14  C8   C3   C1    180.00   0.0  0
 BHT  CONST_40  C13  C7   C3   C1    180.00   0.0  0
 BHT  CONST_41  C36  C30  C25  N22   180.00   0.0  0
 BHT  CONST_42  C37  C31  C25  N22   180.00   0.0  0
 BHT  CONST_43  S49  C42  C36  C30   180.00   0.0  0
 BHT  CONST_44  C31  C37  C42  S49   180.00   0.0  0
 BHT  CONST_45  N21  C18  C14  C8    180.00   0.0  0
 BHT  CONST_46  N21  C18  C13  C7    180.00   0.0  0
 BHT  CONST_47  C34  C28  C24  N21   180.00   0.0  0
 BHT  CONST_48  C35  C29  C24  N21   180.00   0.0  0
 BHT  CONST_49  S41  C34  C28  C24   180.00   0.0  0
 BHT  CONST_50  S41  C34  C40  C35   180.00   0.0  0
 BHT  CONST_51  C25  N22  C19  C16   180.00   0.0  0
 BHT  CONST_52  C25  N22  C19  C15     0.00   0.0  0
 BHT  CONST_55  H33  C33  C38  C32   180.00   0.0  0
 BHT  CONST_56  H38  C38  C32  C26   180.00   0.0  0
 BHT  CONST_57  H27  C27  C23  C26   180.00   0.0  0
 BHT  CONST_58  H26  C26  C32  C38   180.00   0.0  0
 BHT  CONST_59  H6   C6   C12  C17   180.00   0.0  0
 BHT  CONST_60  H5   C5   C11  C17   180.00   0.0  0
 BHT  CONST_61  H11  C11  C17  C12   180.00   0.0  0
 BHT  CONST_62  H12  C12  C17  C11   180.00   0.0  0
 BHT  CONST_63  H36  C36  C30  C25   180.00   0.0  0
 BHT  CONST_64  H37  C37  C31  C25   180.00   0.0  0
 BHT  CONST_65  H31  C31  C25  C30   180.00   0.0  0
 BHT  CONST_66  H30  C30  C36  C42   180.00   0.0  0
 BHT  CONST_67  H14  C14  C8   C3    180.00   0.0  0
 BHT  CONST_68  H13  C13  C7   C3    180.00   0.0  0
 BHT  CONST_69  H7   C7   C3   C8    180.00   0.0  0
 BHT  CONST_70  H8   C8   C3   C7    180.00   0.0  0
 BHT  CONST_71  H35  C35  C29  C24   180.00   0.0  0
 BHT  CONST_72  H29  C29  C24  C28   180.00   0.0  0
 BHT  CONST_73  H40  C40  C34  C28   180.00   0.0  0
 BHT  CONST_74  H28  C28  C24  C29   180.00   0.0  0
 BHT  Var_01    C17  N20  C23  C26    43.71  30.0  2
 BHT  Var_02    C12  C17  N20  C23  -173.81  30.0  2
 BHT  Var_03    C4   C1   C2   C6   -146.97  30.0  2
 BHT  Var_04    C10  C4   C1   C2     32.88  30.0  2
 BHT  Var_05    C8   C3   C1   C2   -148.70  30.0  2
 BHT  Var_06    C24  N21  C18  C14  -176.17  30.0  2
 BHT  Var_07    C28  C24  N21  C18    44.40  30.0  2
 BHT  Var_08    C26  C32  S39  O43   141.17  30.0  2
 BHT  Var_09    O51  S49  C42  C36   -55.49  30.0  2
 BHT  Var_10    O47  S41  C34  C28   -74.06  30.0  2

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
 BHT  plan-1  S39  0.020
 BHT  plan-1  C32  0.020
 BHT  plan-1  C26  0.020
 BHT  plan-1  C38  0.020
 BHT  plan-1  C33  0.020
 BHT  plan-1  C27  0.020
 BHT  plan-1  C23  0.020
 BHT  plan-1  N20  0.020
 BHT  plan-1  H26  0.020
 BHT  plan-1  H38  0.020
 BHT  plan-1  H33  0.020
 BHT  plan-1  H27  0.020
 BHT  plan-2  N20  0.020
 BHT  plan-2  C17  0.020
 BHT  plan-2  C12  0.020
 BHT  plan-2  C6   0.020
 BHT  plan-2  C11  0.020
 BHT  plan-2  C5   0.020
 BHT  plan-2  C2   0.020
 BHT  plan-2  C1   0.020
 BHT  plan-2  H12  0.020
 BHT  plan-2  H6   0.020
 BHT  plan-2  H11  0.020
 BHT  plan-2  H5   0.020
 BHT  plan-3  C1   0.020
 BHT  plan-3  C4   0.020
 BHT  plan-3  C10  0.020
 BHT  plan-3  C16  0.020
 BHT  plan-3  C9   0.020
 BHT  plan-3  C15  0.020
 BHT  plan-3  C19  0.020
 BHT  plan-3  N22  0.020
 BHT  plan-3  H10  0.020
 BHT  plan-3  H16  0.020
 BHT  plan-3  H9   0.020
 BHT  plan-3  H15  0.020
 BHT  plan-4  N22  0.020
 BHT  plan-4  C25  0.020
 BHT  plan-4  C30  0.020
 BHT  plan-4  C36  0.020
 BHT  plan-4  C42  0.020
 BHT  plan-4  S49  0.020
 BHT  plan-4  C37  0.020
 BHT  plan-4  C31  0.020
 BHT  plan-4  H30  0.020
 BHT  plan-4  H36  0.020
 BHT  plan-4  H37  0.020
 BHT  plan-4  H31  0.020
 BHT  plan-5  C1   0.020
 BHT  plan-5  C3   0.020
 BHT  plan-5  C8   0.020
 BHT  plan-5  C14  0.020
 BHT  plan-5  C7   0.020
 BHT  plan-5  C13  0.020
 BHT  plan-5  C18  0.020
 BHT  plan-5  N21  0.020
 BHT  plan-5  H8   0.020
 BHT  plan-5  H14  0.020
 BHT  plan-5  H7   0.020
 BHT  plan-5  H13  0.020
 BHT  plan-6  N21  0.020
 BHT  plan-6  C24  0.020
 BHT  plan-6  C28  0.020
 BHT  plan-6  C29  0.020
 BHT  plan-6  C35  0.020
 BHT  plan-6  C40  0.020
 BHT  plan-6  C34  0.020
 BHT  plan-6  S41  0.020
 BHT  plan-6  H28  0.020
 BHT  plan-6  H29  0.020
 BHT  plan-6  H35  0.020
 BHT  plan-6  H40  0.020
 BHT  plan-7  C19  0.020
 BHT  plan-7  N22  0.020
 BHT  plan-7  C25  0.020
 BHT  plan-7  H22  0.020

