# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:40:42 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(=O)=O)C(F)(F)F
#
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
 M37  M37  1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide  ligand  56  37  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M37
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
 M37  C1    C  CR16  0  -0.221  -1.5504   3.6816   1.3670
 M37  F1    F  F     0  -0.304  -7.3480  -0.5712  -0.3550
 M37  N1    N  NR5   0  -0.432  -3.4935   0.1413   0.3018
 M37  S1    S  S     0   1.364   5.4714  -0.6319   1.6439
 M37  C2    C  CR16  0  -0.269  -1.4352   2.5560   2.1734
 M37  F2    F  F     0  -0.312  -6.9560  -2.1422   1.0616
 M37  N2    N  NC2   0  -0.882   4.2915   0.4403   2.0169
 M37  C3    C  CR16  0  -0.240  -2.0915   1.3912   1.8182
 M37  F3    F  F     0  -0.308  -6.6951  -2.5132  -1.0388
 M37  N3    N  NH2   0  -0.794  -5.1303   2.9602  -1.1689
 M37  O3    O  O     0  -0.436  -1.1175  -2.5235   0.2558
 M37  C4    C  CR6   0   0.176  -2.8438   1.3599   0.6502
 M37  F4    F  F     0  -0.310   0.5568   1.9040  -0.8742
 M37  O4    O  OS    0  -0.654   6.6449  -0.3937   2.4719
 M37  C5    C  CR6   0   0.144  -2.9660   2.4698  -0.1830
 M37  N5    N  NH1   0  -0.745  -0.6821  -0.4174  -0.4982
 M37  O5    O  OS    0  -0.656   4.8784  -1.9600   1.6391
 M37  C6    C  CR16  0  -0.302  -2.3147   3.6361   0.2130
 M37  N6    N  N     0  -0.266  -4.8130   0.0916   0.2840
 M37  C7    C  CR6   0   0.208   0.7106  -0.4205  -0.5946
 M37  C9    C  CH2   0  -0.378  -3.7918   2.4565  -1.4428
 M37  C10   C  CR5   0   0.001  -5.1143  -1.1598   0.0016
 M37  C11   C  CT    0   1.084  -6.5347  -1.5911  -0.0842
 M37  C12   C  CR15  0  -0.492  -3.9718  -1.9505  -0.1465
 M37  C13   C  CR5   0   0.297  -2.9323  -1.0717   0.0450
 M37  C14   C  CR16  0  -0.419   2.6947   0.9471  -0.9266
 M37  C15   C  CR16  0  -0.284   5.4188   0.3097  -2.3038
 M37  C16   C  CR6   0   0.021   3.5049  -0.1816  -0.8360
 M37  C17   C  CR6   0   0.156   4.9671  -0.0359  -1.0326
 M37  C18   C  CR16  0  -0.269   2.9061  -1.4192  -0.6444
 M37  C21   C  CR6   0  -0.264   5.9239  -0.1989  -0.0247
 M37  C22   C  CR16  0  -0.291   1.5286  -1.5456  -0.5299
 M37  C23   C  CR16  0  -0.223   6.7699   0.4685  -2.5746
 M37  C24   C  CR16  0  -0.234   7.2786  -0.0384  -0.2877
 M37  C26   C  CR16  0  -0.253   7.7027   0.2887  -1.5663
 M37  C44   C  CR6   0   0.487   1.3351   0.8104  -0.7972
 M37  H1    H  HCR6  0   0.268  -1.0432   4.5974   1.6404
 M37  H2    H  HCR6  0   0.271  -0.8437   2.5862   3.0783
 M37  HN2   H  HNC2  0   0.422   3.4477   0.0185   2.3820
 M37  HN2A  H  HNC2  0   0.423   4.6031   1.2410   2.5520
 M37  H3    H  HCR6  0   0.285  -2.0302   0.5108   2.4452
 M37  HN3   H  HNH2  0   0.353  -5.6327   3.0494  -2.0434
 M37  HN5   H  HNH1  0   0.426  -1.1216   0.4502  -0.7669
 M37  H6    H  HCR6  0   0.263  -2.3966   4.5174  -0.4112
 M37  H9    H  HCH2  0   0.216  -3.7741   1.4578  -1.8969
 M37  H12   H  HCR5  0   0.303  -3.9029  -2.9992  -0.3823
 M37  H14   H  HCR6  0   0.282   3.1185   1.9313  -1.0807
 M37  H15   H  HCR6  0   0.267   4.6924   0.4462  -3.0944
 M37  H18   H  HCR6  0   0.262   3.5127  -2.3120  -0.6075
 M37  H22   H  HCR6  0   0.292   1.1019  -2.5258  -0.3987
 M37  H23   H  HCR6  0   0.273   7.0899   0.7320  -3.5737
 M37  H24   H  HCR6  0   0.285   8.0089  -0.1584   0.4995
 M37  H26   H  HCR6  0   0.273   8.7587   0.4094  -1.7658
 M37  H181  H  HNH2  0   0.347  -5.6331   2.2698  -0.6246
 M37  H19   H  HCH2  0   0.253  -3.3181   3.1241  -2.1643
 M37  C8    C  C     0   0.532  -1.4865  -1.4049  -0.0417

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
 M37  C1   C6    aromatic  1.385  0.020  1.385
 M37  C1   H1    single    0.930  0.020  1.080
 M37  F1   C11   single    1.332  0.020  1.332
 M37  N1   C4    single    1.424  0.020  1.424
 M37  N1   N6    aromatic  1.321  0.020  1.321
 M37  S1   C21   single    1.782  0.020  1.782
 M37  S1   O4    double    1.456  0.020  1.456
 M37  C2   C1    aromatic  1.389  0.020  1.389
 M37  C2   H2    single    0.930  0.020  1.080
 M37  N2   S1    single    1.637  0.020  1.637
 M37  N2   HN2   single    0.890  0.020  1.040
 M37  N2   HN2A  single    0.890  0.020  1.040
 M37  C3   C2    aromatic  1.383  0.020  1.383
 M37  C3   C4    aromatic  1.390  0.020  1.390
 M37  C3   H3    single    0.930  0.020  1.080
 M37  N3   HN3   single    0.890  0.020  1.040
 M37  O3   C8    double    1.215  0.020  1.215
 M37  C4   C5    aromatic  1.393  0.020  1.393
 M37  F4   C44   single    1.344  0.020  1.344
 M37  C5   C6    aromatic  1.393  0.020  1.393
 M37  C5   C9    single    1.506  0.020  1.506
 M37  N5   C8    single    1.353  0.020  1.353
 M37  N5   HN5   single    0.860  0.020  1.020
 M37  O5   S1    double    1.455  0.020  1.455
 M37  C6   H6    single    0.930  0.020  1.080
 M37  C7   N5    single    1.396  0.020  1.396
 M37  C7   C22   aromatic  1.393  0.020  1.393
 M37  C8   C13   single    1.486  0.020  1.486
 M37  C9   N3    single    1.456  0.020  1.456
 M37  C9   H9    single    0.970  0.020  1.090
 M37  C10  N6    aromatic  1.318  0.020  1.318
 M37  C10  C11   single    1.487  0.020  1.487
 M37  C11  F2    single    1.339  0.020  1.339
 M37  C11  F3    single    1.337  0.020  1.337
 M37  C12  C10   aromatic  1.397  0.020  1.397
 M37  C12  H12   single    0.930  0.020  1.080
 M37  C13  N1    aromatic  1.361  0.020  1.361
 M37  C13  C12   aromatic  1.375  0.020  1.375
 M37  C14  C16   aromatic  1.392  0.020  1.392
 M37  C14  C44   aromatic  1.373  0.020  1.373
 M37  C14  H14   single    0.930  0.020  1.080
 M37  C15  H15   single    0.930  0.020  1.080
 M37  C16  C18   aromatic  1.388  0.020  1.388
 M37  C17  C15   aromatic  1.393  0.020  1.393
 M37  C17  C16   single    1.482  0.020  1.482
 M37  C18  C22   aromatic  1.388  0.020  1.388
 M37  C18  H18   single    0.930  0.020  1.080
 M37  C21  C17   aromatic  1.399  0.020  1.399
 M37  C22  H22   single    0.930  0.020  1.080
 M37  C23  C15   aromatic  1.387  0.020  1.387
 M37  C23  H23   single    0.930  0.020  1.080
 M37  C24  C21   aromatic  1.389  0.020  1.389
 M37  C24  C26   aromatic  1.386  0.020  1.386
 M37  C24  H24   single    0.930  0.020  1.080
 M37  C26  C23   aromatic  1.385  0.020  1.385
 M37  C26  H26   single    0.930  0.020  1.080
 M37  C44  C7    aromatic  1.395  0.020  1.395
 M37  N3   H181  single    0.890  0.020  1.040
 M37  C9   H19   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 M37  H1    C1   C6   119.81  3.000
 M37  H1    C1   C2   120.01  3.000
 M37  C6    C1   C2   120.18  3.000
 M37  C13   N1   N6   112.08  3.000
 M37  C13   N1   C4   128.36  3.000
 M37  N6    N1   C4   119.43  3.000
 M37  C21   S1   O5   108.80  3.000
 M37  O5    S1   O4   118.68  3.000
 M37  C21   S1   O4   106.74  3.000
 M37  O5    S1   N2   107.75  3.000
 M37  O4    S1   N2   110.13  3.000
 M37  C21   S1   N2   103.72  3.000
 M37  H2    C2   C3   119.86  3.000
 M37  C3    C2   C1   119.59  3.000
 M37  H2    C2   C1   120.55  3.000
 M37  HN2A  N2   HN2  113.32  3.000
 M37  HN2A  N2   S1   114.62  3.000
 M37  HN2   N2   S1   114.22  3.000
 M37  H3    C3   C4   119.94  3.000
 M37  H3    C3   C2   120.61  3.000
 M37  C4    C3   C2   119.44  3.000
 M37  H181  N3   HN3  106.13  3.000
 M37  H181  N3   C9   108.76  3.000
 M37  HN3   N3   C9   108.91  3.000
 M37  C5    C4   C3   122.16  3.000
 M37  C5    C4   N1   119.69  3.000
 M37  C3    C4   N1   118.15  3.000
 M37  C9    C5   C6   120.09  3.000
 M37  C9    C5   C4   122.77  3.000
 M37  C6    C5   C4   117.12  3.000
 M37  HN5   N5   C8   117.28  3.000
 M37  HN5   N5   C7   114.72  3.000
 M37  C8    N5   C7   127.93  3.000
 M37  H6    C6   C5   118.82  3.000
 M37  H6    C6   C1   119.68  3.000
 M37  C5    C6   C1   121.49  3.000
 M37  C10   N6   N1   105.49  3.000
 M37  C44   C7   C22  117.17  3.000
 M37  C44   C7   N5   117.04  3.000
 M37  C22   C7   N5   125.78  3.000
 M37  H19   C9   H9   106.03  3.000
 M37  H19   C9   C5   108.03  3.000
 M37  H9    C9   C5   110.20  3.000
 M37  H19   C9   N3   108.17  3.000
 M37  H9    C9   N3   114.05  3.000
 M37  C5    C9   N3   110.10  3.000
 M37  C12   C10  C11  127.64  3.000
 M37  C12   C10  N6   111.91  3.000
 M37  C11   C10  N6   120.42  3.000
 M37  C10   C11  F3   110.85  3.000
 M37  F3    C11  F2   106.82  3.000
 M37  C10   C11  F2   111.74  3.000
 M37  F3    C11  F1   108.04  3.000
 M37  F2    C11  F1   107.27  3.000
 M37  C10   C11  F1   111.89  3.000
 M37  H12   C12  C13  127.20  3.000
 M37  C13   C12  C10  103.99  3.000
 M37  H12   C12  C10  128.79  3.000
 M37  C12   C13  C8   125.74  3.000
 M37  C12   C13  N1   106.51  3.000
 M37  C8    C13  N1   127.73  3.000
 M37  H14   C14  C44  119.46  3.000
 M37  H14   C14  C16  121.23  3.000
 M37  C44   C14  C16  119.31  3.000
 M37  H15   C15  C23  119.78  3.000
 M37  C23   C15  C17  121.51  3.000
 M37  H15   C15  C17  118.71  3.000
 M37  C18   C16  C17  122.10  3.000
 M37  C17   C16  C14  119.05  3.000
 M37  C18   C16  C14  118.73  3.000
 M37  C21   C17  C16  124.57  3.000
 M37  C21   C17  C15  117.68  3.000
 M37  C16   C17  C15  117.74  3.000
 M37  H18   C18  C22  118.64  3.000
 M37  H18   C18  C16  119.96  3.000
 M37  C22   C18  C16  121.38  3.000
 M37  C24   C21  C17  121.12  3.000
 M37  C24   C21  S1   116.93  3.000
 M37  C17   C21  S1   121.94  3.000
 M37  H22   C22  C18  119.08  3.000
 M37  H22   C22  C7   120.55  3.000
 M37  C18   C22  C7   120.37  3.000
 M37  H23   C23  C26  120.31  3.000
 M37  C26   C23  C15  119.93  3.000
 M37  H23   C23  C15  119.76  3.000
 M37  H24   C24  C26  119.44  3.000
 M37  H24   C24  C21  120.55  3.000
 M37  C26   C24  C21  120.01  3.000
 M37  H26   C26  C24  119.68  3.000
 M37  H26   C26  C23  120.59  3.000
 M37  C24   C26  C23  119.73  3.000
 M37  C14   C44  C7   123.03  3.000
 M37  C7    C44  F4   117.83  3.000
 M37  C14   C44  F4   119.14  3.000
 M37  C13   C8   N5   115.75  3.000
 M37  C13   C8   O3   119.19  3.000
 M37  N5    C8   O3   125.03  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
 M37  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 M37  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 M37  CONST_03  C2   C3   C4   N1   180.00   0.0  0
 M37  CONST_04  C6   C5   C4   N1   180.00   0.0  0
 M37  CONST_05  C12  C10  N6   N1     0.00   0.0  0
 M37  CONST_06  C10  C12  C13  N1     0.00   0.0  0
 M37  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 M37  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 M37  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 M37  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 M37  CONST_13  C10  N6   N1   C4   180.00   0.0  0
 M37  CONST_14  C12  C13  N1   C4   180.00   0.0  0
 M37  CONST_17  C12  C13  N1   N6     0.00   0.0  0
 M37  CONST_18  C13  C12  C10  N6     0.00   0.0  0
 M37  CONST_19  C16  C18  C22  C7     0.00   0.0  0
 M37  CONST_20  C16  C14  C44  C7     0.00   0.0  0
 M37  CONST_21  C13  N1   N6   C10    0.00   0.0  0
 M37  CONST_22  C22  C18  C16  C14    0.00   0.0  0
 M37  CONST_25  C22  C7   C44  C14    0.00   0.0  0
 M37  CONST_27  C24  C21  C17  C15    0.00   0.0  0
 M37  CONST_28  C24  C26  C23  C15    0.00   0.0  0
 M37  CONST_29  C23  C15  C17  C16  180.00   0.0  0
 M37  CONST_30  C24  C21  C17  C16  180.00   0.0  0
 M37  CONST_31  C26  C23  C15  C17    0.00   0.0  0
 M37  CONST_32  C44  C14  C16  C17  180.00   0.0  0
 M37  CONST_33  C22  C18  C16  C17  180.00   0.0  0
 M37  CONST_34  C26  C24  C21  C17    0.00   0.0  0
 M37  CONST_35  C44  C14  C16  C18    0.00   0.0  0
 M37  CONST_37  C44  C7   C22  C18    0.00   0.0  0
 M37  CONST_38  C23  C15  C17  C21    0.00   0.0  0
 M37  CONST_39  C23  C26  C24  C21    0.00   0.0  0
 M37  CONST_40  C9   C5   C6   C1   180.00   0.0  0
 M37  CONST_41  C9   C5   C4   N1     0.00   0.0  0
 M37  CONST_42  C11  C10  N6   N1   180.00   0.0  0
 M37  CONST_43  C15  C17  C21  S1   180.00   0.0  0
 M37  CONST_44  C16  C17  C21  S1     0.00   0.0  0
 M37  CONST_45  C26  C24  C21  S1   180.00   0.0  0
 M37  CONST_46  C9   C5   C4   C3   180.00   0.0  0
 M37  CONST_47  C8   C13  N1   C4     0.00   0.0  0
 M37  CONST_48  C16  C14  C44  F4   180.00   0.0  0
 M37  CONST_49  C22  C7   C44  F4   180.00   0.0  0
 M37  CONST_50  C18  C22  C7   N5   180.00   0.0  0
 M37  CONST_51  C14  C44  C7   N5   180.00   0.0  0
 M37  CONST_52  C8   C13  N1   N6   180.00   0.0  0
 M37  CONST_53  C10  C12  C13  C8   180.00   0.0  0
 M37  CONST_54  C13  C12  C10  C11  180.00   0.0  0
 M37  CONST_55  H3   C3   C2   C1   180.00   0.0  0
 M37  CONST_56  H12  C12  C13  N1   180.00   0.0  0
 M37  CONST_57  H6   C6   C1   C2   180.00   0.0  0
 M37  CONST_58  H1   C1   C2   C3   180.00   0.0  0
 M37  CONST_59  H2   C2   C3   C4   180.00   0.0  0
 M37  CONST_60  H18  C18  C22  C7   180.00   0.0  0
 M37  CONST_61  H14  C14  C44  C7   180.00   0.0  0
 M37  CONST_62  H26  C26  C23  C15  180.00   0.0  0
 M37  CONST_63  H22  C22  C18  C16  180.00   0.0  0
 M37  CONST_64  H15  C15  C17  C16    0.00   0.0  0
 M37  CONST_65  H23  C23  C15  C17  180.00   0.0  0
 M37  CONST_66  H24  C24  C21  C17  180.00   0.0  0
 M37  CONST_67  C13  C8   N5   C7   180.00   0.0  0
 M37  CONST_69  C44  C7   N5   C8   180.00   0.0  0
 M37  CONST_70  HN5  N5   C7   C22  180.00   0.0  0
 M37  CONST_71  C7   N5   C8   O3     0.00   0.0  0
 M37  Var_01    N6   C10  C11  F1    23.72  30.0  2
 M37  Var_02    O3   C8   C13  N1   150.55  30.0  2
 M37  Var_03    C17  C21  S1   N2   -49.95  30.0  2
 M37  Var_04    C4   C5   C9   N3    94.19  30.0  2
 M37  Var_05    HN3  N3   C9   C5   173.22  30.0  3
 M37  Var_06    HN2  N2   S1   C21  128.68  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
 M37  plan-1  N1   0.020
 M37  plan-1  C4   0.020
 M37  plan-1  N6   0.020
 M37  plan-1  C10  0.020
 M37  plan-1  C11  0.020
 M37  plan-1  C12  0.020
 M37  plan-1  C13  0.020
 M37  plan-1  H12  0.020
 M37  plan-1  C8   0.020
 M37  plan-2  C1   0.020
 M37  plan-2  N1   0.020
 M37  plan-2  C2   0.020
 M37  plan-2  C3   0.020
 M37  plan-2  C4   0.020
 M37  plan-2  C5   0.020
 M37  plan-2  C6   0.020
 M37  plan-2  C9   0.020
 M37  plan-2  H1   0.020
 M37  plan-2  H2   0.020
 M37  plan-2  H3   0.020
 M37  plan-2  H6   0.020
 M37  plan-3  F4   0.020
 M37  plan-3  N5   0.020
 M37  plan-3  C7   0.020
 M37  plan-3  C14  0.020
 M37  plan-3  C16  0.020
 M37  plan-3  C17  0.020
 M37  plan-3  C18  0.020
 M37  plan-3  C22  0.020
 M37  plan-3  C44  0.020
 M37  plan-3  H14  0.020
 M37  plan-3  H18  0.020
 M37  plan-3  H22  0.020
 M37  plan-4  S1   0.020
 M37  plan-4  C15  0.020
 M37  plan-4  C16  0.020
 M37  plan-4  C17  0.020
 M37  plan-4  C21  0.020
 M37  plan-4  C23  0.020
 M37  plan-4  C24  0.020
 M37  plan-4  C26  0.020
 M37  plan-4  H15  0.020
 M37  plan-4  H23  0.020
 M37  plan-4  H24  0.020
 M37  plan-4  H26  0.020
 M37  plan-5  O3   0.020
 M37  plan-5  N5   0.020
 M37  plan-5  C7   0.020
 M37  plan-5  C13  0.020
 M37  plan-5  HN5  0.020
 M37  plan-5  C8   0.020

