# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:34:39 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: ~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5
#
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
 GOF  GOF  ~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide  ligand  56  35  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GOF
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
 GOF  C13  C  CR16  0  -0.244   -7.6991  16.8236  -30.3350
 GOF  C15  C  CR6   0   0.396   -7.9671  17.0229  -32.7232
 GOF  C17  C  CH3   0  -0.440   -8.2905  17.1215  -35.0705
 GOF  C22  C  CR6   0  -0.041   -6.6730  22.6734  -30.1318
 GOF  C24  C  CR16  0  -0.266   -7.3349  24.9574  -30.4947
 GOF  C28  C  CR16  0  -0.281   -6.9365  27.2948  -32.5209
 GOF  C02  C  C     0   0.525   -5.9268  21.6862  -29.3013
 GOF  C04  C  CR5   0   0.605   -5.8572  19.3522  -28.6709
 GOF  C05  C  CR55  0  -0.130   -5.1206  19.2239  -27.5200
 GOF  C06  C  CH2   0  -0.642   -4.6212  20.0570  -26.4006
 GOF  C08  C  CH2   0  -0.648   -4.1173  17.3847  -26.2394
 GOF  C09  C  CR55  0   0.262   -4.8748  17.8452  -27.4299
 GOF  C12  C  CR6   0   0.255   -6.6498  17.7360  -30.3792
 GOF  C14  C  CR16  0  -0.343   -8.3471  16.4638  -31.4987
 GOF  C18  C  CR16  0  -0.382   -6.9181  17.9397  -32.7618
 GOF  C19  C  CR16  0  -0.264   -6.2577  18.2829  -31.5902
 GOF  C23  C  CR16  0  -0.248   -6.6775  24.0061  -29.7332
 GOF  C25  C  CR6   0  -0.036   -7.9909  24.5898  -31.6679
 GOF  C27  C  CR6   0  -0.037   -8.2942  26.9780  -32.5631
 GOF  C29  C  CR16  0  -0.240   -6.5211  28.6096  -32.6738
 GOF  C30  C  CR16  0  -0.245   -7.4584  29.6178  -32.8512
 GOF  C31  C  CR16  0  -0.244   -8.8136  29.3088  -32.8929
 GOF  C32  C  CR16  0  -0.266   -9.2295  27.9947  -32.7635
 GOF  C34  C  CR16  0  -0.254   -7.9821  23.2548  -32.0666
 GOF  C35  C  CR16  0  -0.266   -7.3203  22.3049  -31.3100
 GOF  N03  N  NH1   0  -0.758   -6.4513  20.4291  -29.2987
 GOF  N10  N  N     0  -0.288   -5.4037  17.1650  -28.4166
 GOF  N11  N  NR5   0  -0.453   -5.9816  18.0997  -29.1856
 GOF  O01  O  O     0  -0.431   -4.9281  21.9821  -28.6776
 GOF  O16  O  O2    0  -0.464   -8.6599  16.6210  -33.7988
 GOF  O21  O  OS    0  -0.667   -3.1916  19.0582  -24.3048
 GOF  O33  O  O     0  -0.382   -9.7850  25.2232  -33.0377
 GOF  S07  S  S     0   1.199   -4.3794  18.7897  -25.1059
 GOF  H1   H  HCR6  0   0.278   -8.0062  16.3945  -29.3904
 GOF  H2   H  HCH3  0   0.264   -8.9657  16.6649  -35.7892
 GOF  H3   H  HCH3  0   0.233   -8.3971  18.2075  -35.1279
 GOF  H4   H  HCH3  0   0.233   -7.2639  16.8521  -35.3295
 GOF  H5   H  HCR6  0   0.282   -7.3504  25.9846  -30.1558
 GOF  H7   H  HCH2  0   0.319   -3.6561  20.5246  -26.5979
 GOF  H8   H  HCH2  0   0.321   -5.3170  20.7999  -26.0121
 GOF  H9   H  HCH2  0   0.331   -4.4947  16.4783  -25.7669
 GOF  H10  H  HCH2  0   0.328   -3.0458  17.2917  -26.4229
 GOF  H11  H  HCR6  0   0.275   -9.1611  15.7512  -31.4687
 GOF  H12  H  HCR6  0   0.291   -6.5899  18.3875  -33.6895
 GOF  H13  H  HCR6  0   0.288   -5.4258  18.9739  -31.6364
 GOF  H14  H  HCR6  0   0.275   -6.1801  24.3026  -28.8198
 GOF  H15  H  HCR6  0   0.267   -5.4652  28.8441  -32.6545
 GOF  H16  H  HCR6  0   0.268   -7.1351  30.6449  -32.9602
 GOF  H17  H  HCR6  0   0.266   -9.5451  30.0939  -33.0299
 GOF  H18  H  HCR6  0   0.266  -10.2849  27.7583  -32.8011
 GOF  H19  H  HCR6  0   0.276   -8.4760  22.9571  -32.9816
 GOF  H20  H  HCR6  0   0.261   -7.2964  21.2818  -31.6650
 GOF  H21  H  HNH1  0   0.432   -7.3480  20.2718  -29.7364
 GOF  O20  O  OS    0  -0.674   -5.6525  18.5852  -24.4212
 GOF  C26  C  C     0   0.367   -8.7702  25.5749  -32.4718
 GOF  H6   H  HCR6  0   0.274   -6.1959  26.5159  -32.3945

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
 GOF  C17  O16  single    1.416  0.020  1.416
 GOF  O16  C15  single    1.341  0.020  1.341
 GOF  C29  C30  aromatic  1.388  0.020  1.388
 GOF  C29  C28  aromatic  1.387  0.020  1.387
 GOF  C30  C31  aromatic  1.391  0.020  1.391
 GOF  C28  C27  aromatic  1.395  0.020  1.395
 GOF  C15  C18  aromatic  1.394  0.020  1.394
 GOF  C15  C14  aromatic  1.399  0.020  1.399
 GOF  C31  C32  aromatic  1.384  0.020  1.384
 GOF  C18  C19  aromatic  1.388  0.020  1.388
 GOF  C27  C32  aromatic  1.396  0.020  1.396
 GOF  C27  C26  single    1.484  0.020  1.484
 GOF  O33  C26  double    1.214  0.020  1.214
 GOF  C26  C25  single    1.491  0.020  1.491
 GOF  C14  C13  aromatic  1.380  0.020  1.380
 GOF  C19  C12  aromatic  1.385  0.020  1.385
 GOF  C34  C25  aromatic  1.393  0.020  1.393
 GOF  C34  C35  aromatic  1.383  0.020  1.383
 GOF  C25  C24  aromatic  1.394  0.020  1.394
 GOF  C13  C12  aromatic  1.391  0.020  1.391
 GOF  C35  C22  aromatic  1.394  0.020  1.394
 GOF  C24  C23  aromatic  1.385  0.020  1.385
 GOF  C12  N11  single    1.415  0.020  1.415
 GOF  C22  C23  aromatic  1.391  0.020  1.391
 GOF  C22  C02  single    1.490  0.020  1.490
 GOF  N11  C04  aromatic  1.360  0.020  1.360
 GOF  N11  N10  aromatic  1.341  0.020  1.341
 GOF  N03  C02  single    1.362  0.020  1.362
 GOF  N03  C04  single    1.381  0.020  1.381
 GOF  C02  O01  double    1.214  0.020  1.214
 GOF  C04  C05  aromatic  1.372  0.020  1.372
 GOF  N10  C09  aromatic  1.310  0.020  1.310
 GOF  C05  C09  aromatic  1.403  0.020  1.403
 GOF  C05  C06  single    1.482  0.020  1.482
 GOF  C09  C08  single    1.484  0.020  1.484
 GOF  C06  S07  single    1.828  0.020  1.828
 GOF  C08  S07  single    1.824  0.020  1.824
 GOF  S07  O20  double    1.460  0.020  1.460
 GOF  S07  O21  double    1.458  0.020  1.458
 GOF  C13  H1   single    0.930  0.020  1.080
 GOF  C17  H2   single    0.970  0.020  1.090
 GOF  C17  H3   single    0.970  0.020  1.090
 GOF  C17  H4   single    0.970  0.020  1.090
 GOF  C24  H5   single    0.930  0.020  1.080
 GOF  C28  H6   single    0.930  0.020  1.080
 GOF  C06  H7   single    0.970  0.020  1.090
 GOF  C06  H8   single    0.970  0.020  1.090
 GOF  C08  H9   single    0.970  0.020  1.090
 GOF  C08  H10  single    0.970  0.020  1.090
 GOF  C14  H11  single    0.930  0.020  1.080
 GOF  C18  H12  single    0.930  0.020  1.080
 GOF  C19  H13  single    0.930  0.020  1.080
 GOF  C23  H14  single    0.930  0.020  1.080
 GOF  C29  H15  single    0.930  0.020  1.080
 GOF  C30  H16  single    0.930  0.020  1.080
 GOF  C31  H17  single    0.930  0.020  1.080
 GOF  C32  H18  single    0.930  0.020  1.080
 GOF  C34  H19  single    0.930  0.020  1.080
 GOF  C35  H20  single    0.930  0.020  1.080
 GOF  N03  H21  single    0.860  0.020  1.020

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
 GOF  H1   C13  C14  119.98  3.000
 GOF  H1   C13  C12  120.13  3.000
 GOF  C14  C13  C12  119.90  3.000
 GOF  O16  C15  C18  124.31  3.000
 GOF  C18  C15  C14  119.45  3.000
 GOF  O16  C15  C14  116.24  3.000
 GOF  H4   C17  H3   108.92  3.000
 GOF  H4   C17  H2   108.87  3.000
 GOF  H3   C17  H2   108.80  3.000
 GOF  H4   C17  O16  111.77  3.000
 GOF  H3   C17  O16  111.91  3.000
 GOF  H2   C17  O16  106.47  3.000
 GOF  C35  C22  C23  119.61  3.000
 GOF  C23  C22  C02  118.46  3.000
 GOF  C35  C22  C02  121.90  3.000
 GOF  H5   C24  C25  120.50  3.000
 GOF  H5   C24  C23  119.14  3.000
 GOF  C25  C24  C23  120.36  3.000
 GOF  H6   C28  C29  119.34  3.000
 GOF  H6   C28  C27  120.41  3.000
 GOF  C29  C28  C27  120.23  3.000
 GOF  O01  C02  N03  122.73  3.000
 GOF  O01  C02  C22  122.46  3.000
 GOF  N03  C02  C22  114.81  3.000
 GOF  N11  C04  N03  120.46  3.000
 GOF  N03  C04  C05  133.24  3.000
 GOF  N11  C04  C05  106.28  3.000
 GOF  C09  C05  C06  116.41  3.000
 GOF  C06  C05  C04  139.62  3.000
 GOF  C09  C05  C04  103.86  3.000
 GOF  H8   C06  H7   109.72  3.000
 GOF  H8   C06  S07  107.74  3.000
 GOF  H7   C06  S07  107.97  3.000
 GOF  H8   C06  C05  115.93  3.000
 GOF  H7   C06  C05  113.74  3.000
 GOF  S07  C06  C05  100.94  3.000
 GOF  H10  C08  H9   110.01  3.000
 GOF  H10  C08  S07  108.13  3.000
 GOF  H9   C08  S07  108.75  3.000
 GOF  H10  C08  C09  113.13  3.000
 GOF  H9   C08  C09  115.41  3.000
 GOF  S07  C08  C09  100.73  3.000
 GOF  N10  C09  C08  130.48  3.000
 GOF  C08  C09  C05  116.46  3.000
 GOF  N10  C09  C05  113.02  3.000
 GOF  N11  C12  C19  120.14  3.000
 GOF  N11  C12  C13  119.85  3.000
 GOF  C19  C12  C13  120.01  3.000
 GOF  H11  C14  C15  119.45  3.000
 GOF  H11  C14  C13  120.11  3.000
 GOF  C15  C14  C13  120.44  3.000
 GOF  H12  C18  C19  118.52  3.000
 GOF  H12  C18  C15  121.65  3.000
 GOF  C19  C18  C15  119.82  3.000
 GOF  H13  C19  C18  119.17  3.000
 GOF  H13  C19  C12  120.45  3.000
 GOF  C18  C19  C12  120.37  3.000
 GOF  H14  C23  C24  119.64  3.000
 GOF  H14  C23  C22  120.21  3.000
 GOF  C24  C23  C22  120.14  3.000
 GOF  C34  C25  C26  118.82  3.000
 GOF  C34  C25  C24  119.38  3.000
 GOF  C26  C25  C24  121.71  3.000
 GOF  C32  C27  C28  119.41  3.000
 GOF  C32  C27  C26  118.84  3.000
 GOF  C28  C27  C26  121.67  3.000
 GOF  H15  C29  C30  120.26  3.000
 GOF  H15  C29  C28  119.72  3.000
 GOF  C30  C29  C28  120.02  3.000
 GOF  H16  C30  C31  119.94  3.000
 GOF  H16  C30  C29  120.03  3.000
 GOF  C31  C30  C29  120.04  3.000
 GOF  H17  C31  C32  119.84  3.000
 GOF  H17  C31  C30  120.10  3.000
 GOF  C32  C31  C30  120.06  3.000
 GOF  H18  C32  C31  119.81  3.000
 GOF  H18  C32  C27  119.96  3.000
 GOF  C31  C32  C27  120.23  3.000
 GOF  H19  C34  C35  119.49  3.000
 GOF  H19  C34  C25  120.20  3.000
 GOF  C35  C34  C25  120.30  3.000
 GOF  H20  C35  C34  118.68  3.000
 GOF  H20  C35  C22  121.10  3.000
 GOF  C34  C35  C22  120.20  3.000
 GOF  H21  N03  C04  117.22  3.000
 GOF  H21  N03  C02  118.99  3.000
 GOF  C04  N03  C02  123.71  3.000
 GOF  N11  N10  C09  104.12  3.000
 GOF  N10  N11  C12  120.52  3.000
 GOF  N10  N11  C04  112.67  3.000
 GOF  C12  N11  C04  126.80  3.000
 GOF  C17  O16  C15  118.67  3.000
 GOF  O21  S07  O20  118.60  3.000
 GOF  O21  S07  C08  111.49  3.000
 GOF  O20  S07  C08  107.99  3.000
 GOF  O21  S07  C06  111.68  3.000
 GOF  O20  S07  C06  108.30  3.000
 GOF  C08  S07  C06   96.48  3.000
 GOF  O33  C26  C27  120.88  3.000
 GOF  O33  C26  C25  119.79  3.000
 GOF  C27  C26  C25  119.34  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
 GOF  CONST_01  C18  C15  C14  C13    0.00   0.0  0
 GOF  CONST_02  C18  C19  C12  C13    0.00   0.0  0
 GOF  CONST_05  C12  C19  C18  C15    0.00   0.0  0
 GOF  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 GOF  CONST_07  C25  C34  C35  C22    0.00   0.0  0
 GOF  CONST_08  C25  C24  C23  C22    0.00   0.0  0
 GOF  CONST_09  C35  C34  C25  C24    0.00   0.0  0
 GOF  CONST_10  C35  C22  C23  C24    0.00   0.0  0
 GOF  CONST_11  C31  C30  C29  C28    0.00   0.0  0
 GOF  CONST_12  C31  C32  C27  C28    0.00   0.0  0
 GOF  CONST_14  C09  N10  N11  C04    0.00   0.0  0
 GOF  CONST_15  N10  C09  C05  C04    0.00   0.0  0
 GOF  CONST_16  C12  N11  C04  C05  180.00   0.0  0
 GOF  CONST_17  N10  N11  C04  C05    0.00   0.0  0
 GOF  CONST_18  N11  N10  C09  C05    0.00   0.0  0
 GOF  CONST_19  C12  N11  N10  C09  180.00   0.0  0
 GOF  CONST_20  N11  C04  C05  C09    0.00   0.0  0
 GOF  CONST_21  C19  C18  C15  C14    0.00   0.0  0
 GOF  CONST_22  C19  C12  C13  C14    0.00   0.0  0
 GOF  CONST_23  N11  C12  C13  C14  180.00   0.0  0
 GOF  CONST_24  N11  C12  C19  C18  180.00   0.0  0
 GOF  CONST_26  C34  C25  C24  C23    0.00   0.0  0
 GOF  CONST_27  C34  C35  C22  C23    0.00   0.0  0
 GOF  CONST_28  C30  C29  C28  C27    0.00   0.0  0
 GOF  CONST_29  C30  C31  C32  C27    0.00   0.0  0
 GOF  CONST_30  C32  C31  C30  C29    0.00   0.0  0
 GOF  CONST_31  C32  C27  C28  C29    0.00   0.0  0
 GOF  CONST_32  O16  C15  C14  C13  180.00   0.0  0
 GOF  CONST_33  C02  C22  C23  C24  180.00   0.0  0
 GOF  CONST_34  C29  C28  C27  C26  180.00   0.0  0
 GOF  CONST_35  C31  C32  C27  C26  180.00   0.0  0
 GOF  CONST_36  C35  C34  C25  C26  180.00   0.0  0
 GOF  CONST_37  C23  C24  C25  C26  180.00   0.0  0
 GOF  CONST_38  C34  C35  C22  C02  180.00   0.0  0
 GOF  CONST_39  N03  C04  C05  C06    0.00   0.0  0
 GOF  CONST_40  N03  C04  C05  C09  180.00   0.0  0
 GOF  CONST_41  N03  C04  N11  C12    0.00   0.0  0
 GOF  CONST_42  O16  C15  C18  C19  180.00   0.0  0
 GOF  CONST_43  N10  N11  C04  N03  180.00   0.0  0
 GOF  CONST_44  H13  C19  C12  C13  180.00   0.0  0
 GOF  CONST_45  H1   C13  C14  C15  180.00   0.0  0
 GOF  CONST_46  H19  C34  C35  C22  180.00   0.0  0
 GOF  CONST_47  H5   C24  C23  C22  180.00   0.0  0
 GOF  CONST_48  H16  C30  C29  C28  180.00   0.0  0
 GOF  CONST_49  H18  C32  C27  C28  180.00   0.0  0
 GOF  CONST_50  H12  C18  C19  C12  180.00   0.0  0
 GOF  CONST_51  H11  C14  C13  C12  180.00   0.0  0
 GOF  CONST_52  H20  C35  C22  C23  180.00   0.0  0
 GOF  CONST_53  H14  C23  C24  C25  180.00   0.0  0
 GOF  CONST_54  H15  C29  C28  C27  180.00   0.0  0
 GOF  CONST_55  H17  C31  C32  C27  180.00   0.0  0
 GOF  CONST_56  H6   C28  C29  C30  180.00   0.0  0
 GOF  CONST_57  C04  N03  C02  C22  180.00   0.0  0
 GOF  CONST_61  O01  C02  N03  C04    0.00   0.0  0
 GOF  Var_01    S07  C06  C05  C04  156.92  30.0  1
 GOF  Var_02    S07  C08  C09  C05   20.30  30.0  1
 GOF  Var_03    C08  S07  C06  C05   26.21  30.0  1
 GOF  Var_04    C09  C08  S07  C06  -26.75  30.0  1
 GOF  Var_05    C27  C26  C25  C24   35.21  30.0  2
 GOF  Var_06    C25  C26  C27  C28   31.57  30.0  2
 GOF  Var_07    C18  C15  O16  C17    1.89  30.0  2
 GOF  Var_08    N03  C02  C22  C23  148.78  30.0  2
 GOF  Var_09    H2   C17  O16  C15  179.42  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
 GOF  plan-1  C13  0.020
 GOF  plan-1  C15  0.020
 GOF  plan-1  C12  0.020
 GOF  plan-1  C14  0.020
 GOF  plan-1  C18  0.020
 GOF  plan-1  C19  0.020
 GOF  plan-1  N11  0.020
 GOF  plan-1  O16  0.020
 GOF  plan-1  H1   0.020
 GOF  plan-1  H11  0.020
 GOF  plan-1  H12  0.020
 GOF  plan-1  H13  0.020
 GOF  plan-2  C28  0.020
 GOF  plan-2  C27  0.020
 GOF  plan-2  C29  0.020
 GOF  plan-2  C30  0.020
 GOF  plan-2  C31  0.020
 GOF  plan-2  C32  0.020
 GOF  plan-2  H15  0.020
 GOF  plan-2  H16  0.020
 GOF  plan-2  H17  0.020
 GOF  plan-2  H18  0.020
 GOF  plan-2  C26  0.020
 GOF  plan-2  H6   0.020
 GOF  plan-3  C22  0.020
 GOF  plan-3  C24  0.020
 GOF  plan-3  C02  0.020
 GOF  plan-3  C23  0.020
 GOF  plan-3  C25  0.020
 GOF  plan-3  C34  0.020
 GOF  plan-3  C35  0.020
 GOF  plan-3  H5   0.020
 GOF  plan-3  H14  0.020
 GOF  plan-3  H19  0.020
 GOF  plan-3  H20  0.020
 GOF  plan-3  C26  0.020
 GOF  plan-4  C22  0.020
 GOF  plan-4  C02  0.020
 GOF  plan-4  C04  0.020
 GOF  plan-4  N03  0.020
 GOF  plan-4  O01  0.020
 GOF  plan-4  H21  0.020
 GOF  plan-5  C04  0.020
 GOF  plan-5  C05  0.020
 GOF  plan-5  C06  0.020
 GOF  plan-5  C08  0.020
 GOF  plan-5  C09  0.020
 GOF  plan-5  C12  0.020
 GOF  plan-5  N03  0.020
 GOF  plan-5  N10  0.020
 GOF  plan-5  N11  0.020
 GOF  plan-6  C25  0.020
 GOF  plan-6  C27  0.020
 GOF  plan-6  O33  0.020
 GOF  plan-6  C26  0.020

