# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 14:35:53 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2
#
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
 M35  M35  1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide  ligand  57  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M35
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
 M35  C1    C  CR16  0  -0.290  -3.6762  -4.0696   0.8510
 M35  F1    F  F     0  -0.311  -5.3161   3.9738   0.1713
 M35  N1    N  NR5   0  -0.444  -3.6596  -0.0198  -0.1629
 M35  S1    S  S     0   1.205   5.4542  -1.6974   0.5511
 M35  C2    C  CR16  0  -0.243  -2.9026  -3.1768   1.5820
 M35  F2    F  F     0  -0.302  -6.7754   2.4343  -0.2238
 M35  C3    C  CR16  0  -0.281  -2.8806  -1.8307   1.2563
 M35  F3    F  F     0  -0.313  -5.6845   3.3411  -1.8465
 M35  N3    N  NH2   0  -0.797  -5.5612  -5.8202  -0.3654
 M35  O3    O  O     0  -0.429  -0.9696  -0.7843  -1.0012
 M35  C4    C  CR6   0   0.349  -3.6396  -1.3999   0.1793
 M35  F4    F  F     0  -0.306   1.3181   2.4133   1.5593
 M35  O4    O  OS    0  -0.667   6.5584  -2.6049   0.8602
 M35  C5    C  CR16  0  -0.321  -4.4209  -2.2781  -0.5510
 M35  N5    N  NH1   0  -0.747  -0.2958   1.2675  -0.2720
 M35  O5    O  OS    0  -0.656   4.4082  -2.1785  -0.3454
 M35  C6    C  CR6   0   0.079  -4.4456  -3.6303  -0.2217
 M35  N6    N  N     0  -0.260  -4.8134   0.6213  -0.1769
 M35  C7    C  CR6   0   0.202   1.0894   1.1095  -0.3769
 M35  C9    C  CH3   0  -0.790   4.7187  -1.2065   2.0928
 M35  C10   C  CR5   0   0.000  -4.5175   1.8743  -0.4532
 M35  C11   C  CT    0   1.079  -5.5828   2.9022  -0.5847
 M35  C12   C  CR15  0  -0.526  -3.1405   2.0622  -0.6111
 M35  C13   C  CR5   0   0.323  -2.6132   0.8069  -0.4174
 M35  C14   C  CR16  0  -0.439   3.2777   1.6439   0.5294
 M35  C15   C  CR16  0  -0.274   6.0213   1.9885  -1.0647
 M35  C16   C  CR6   0  -0.022   3.8881   0.9061  -0.4798
 M35  C17   C  CR6   0   0.150   5.3715   0.8685  -0.5541
 M35  C18   C  CR16  0  -0.244   3.0940   0.2941  -1.4423
 M35  C20   C  CH2   0  -0.328  -5.2776  -4.5760  -1.0525
 M35  C21   C  CR6   0  -0.263   6.1629  -0.2007  -0.1200
 M35  C22   C  CR16  0  -0.280   1.7140   0.4007  -1.4006
 M35  C23   C  CR16  0  -0.221   7.4046   2.0432  -1.1540
 M35  C24   C  CR16  0  -0.227   7.5491  -0.1504  -0.2001
 M35  C26   C  CR16  0  -0.250   8.1709   0.9726  -0.7227
 M35  C44   C  CR6   0   0.504   1.9031   1.7187   0.5718
 M35  H1    H  HCR6  0   0.257  -3.6913  -5.1170   1.1203
 M35  H2    H  HCR6  0   0.263  -2.3207  -3.5318   2.4224
 M35  H3    H  HCR6  0   0.278  -2.2972  -1.1307   1.8401
 M35  HN3   H  HNH2  0   0.346  -6.2412  -5.6601   0.3672
 M35  HN3A  H  HNH2  0   0.358  -5.9942  -6.4655  -1.0125
 M35  H5    H  HCR6  0   0.266  -5.0089  -1.9091  -1.3831
 M35  HN5   H  HNH1  0   0.429  -0.6238   2.1008   0.1935
 M35  H9    H  HCH3  0   0.292   3.9134  -0.4994   1.9167
 M35  H9A   H  HCH3  0   0.316   4.3225  -2.1106   2.5544
 M35  H9B   H  HCH3  0   0.298   5.4827  -0.7648   2.7281
 M35  H12   H  HCR5  0   0.311  -2.6144   2.9674  -0.8682
 M35  H14   H  HCR6  0   0.292   3.8633   2.1427   1.2916
 M35  H15   H  HCR6  0   0.269   5.4283   2.8273  -1.4051
 M35  H18   H  HCR6  0   0.263   3.5545  -0.2578  -2.2491
 M35  H20   H  HCH2  0   0.249  -4.7169  -4.8146  -1.9610
 M35  H20A  H  HCH2  0   0.220  -6.1741  -4.0394  -1.3911
 M35  H22   H  HCR6  0   0.287   1.1274  -0.0624  -2.1788
 M35  H23   H  HCR6  0   0.276   7.8798   2.9255  -1.5611
 M35  H24   H  HCR6  0   0.288   8.1472  -0.9813   0.1460
 M35  H26   H  HCR6  0   0.275   9.2498   1.0070  -0.7875
 M35  C8    C  C     0   0.504  -1.2211   0.3292  -0.5905

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
 M35  C2   C1    aromatic  1.389  0.020  1.389
 M35  C1   C6    aromatic  1.391  0.020  1.391
 M35  C1   H1    single    0.930  0.020  1.080
 M35  C11  F1    single    1.338  0.020  1.338
 M35  N6   N1    aromatic  1.320  0.020  1.320
 M35  C13  N1    aromatic  1.358  0.020  1.358
 M35  N1   C4    single    1.422  0.020  1.422
 M35  C9   S1    single    1.777  0.020  1.777
 M35  O5   S1    double    1.459  0.020  1.459
 M35  O4   S1    double    1.462  0.020  1.462
 M35  S1   C21   single    1.787  0.020  1.787
 M35  C3   C2    aromatic  1.385  0.020  1.385
 M35  C2   H2    single    0.930  0.020  1.080
 M35  F2   C11   single    1.331  0.020  1.331
 M35  C3   C4    aromatic  1.386  0.020  1.386
 M35  C3   H3    single    0.930  0.020  1.080
 M35  F3   C11   single    1.340  0.020  1.340
 M35  C20  N3    single    1.449  0.020  1.449
 M35  N3   HN3   single    0.890  0.020  1.040
 M35  N3   HN3A  single    0.890  0.020  1.040
 M35  C8   O3    double    1.213  0.020  1.213
 M35  C4   C5    aromatic  1.384  0.020  1.384
 M35  F4   C44   single    1.342  0.020  1.342
 M35  C5   C6    aromatic  1.392  0.020  1.392
 M35  C5   H5    single    0.930  0.020  1.080
 M35  N5   C7    single    1.398  0.020  1.398
 M35  N5   C8    single    1.356  0.020  1.356
 M35  N5   HN5   single    0.860  0.020  1.020
 M35  C6   C20   single    1.509  0.020  1.509
 M35  C10  N6    aromatic  1.317  0.020  1.317
 M35  C44  C7    aromatic  1.390  0.020  1.390
 M35  C7   C22   aromatic  1.393  0.020  1.393
 M35  C13  C8    single    1.482  0.020  1.482
 M35  C9   H9    single    0.970  0.020  1.090
 M35  C9   H9A   single    0.970  0.020  1.090
 M35  C9   H9B   single    0.970  0.020  1.090
 M35  C11  C10   single    1.486  0.020  1.486
 M35  C10  C12   aromatic  1.399  0.020  1.399
 M35  C12  C13   aromatic  1.375  0.020  1.375
 M35  C12  H12   single    0.930  0.020  1.080
 M35  C44  C14   aromatic  1.377  0.020  1.377
 M35  C14  C16   aromatic  1.391  0.020  1.391
 M35  C14  H14   single    0.930  0.020  1.080
 M35  C17  C15   aromatic  1.392  0.020  1.392
 M35  C15  C23   aromatic  1.387  0.020  1.387
 M35  C15  H15   single    0.930  0.020  1.080
 M35  C16  C18   aromatic  1.390  0.020  1.390
 M35  C16  C17   single    1.486  0.020  1.486
 M35  C21  C17   aromatic  1.399  0.020  1.399
 M35  C22  C18   aromatic  1.385  0.020  1.385
 M35  C18  H18   single    0.930  0.020  1.080
 M35  C20  H20   single    0.970  0.020  1.090
 M35  C20  H20A  single    0.970  0.020  1.090
 M35  C21  C24   aromatic  1.389  0.020  1.389
 M35  C22  H22   single    0.930  0.020  1.080
 M35  C26  C23   aromatic  1.385  0.020  1.385
 M35  C23  H23   single    0.930  0.020  1.080
 M35  C24  C26   aromatic  1.386  0.020  1.386
 M35  C24  H24   single    0.930  0.020  1.080
 M35  C26  H26   single    0.930  0.020  1.080

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
 M35  H1    C1   C6   119.35  3.000
 M35  H1    C1   C2   119.94  3.000
 M35  C6    C1   C2   120.71  3.000
 M35  C13   N1   N6   112.08  3.000
 M35  C13   N1   C4   128.71  3.000
 M35  N6    N1   C4   119.09  3.000
 M35  C21   S1   C9   104.98  3.000
 M35  C21   S1   O5   109.25  3.000
 M35  C9    S1   O5   109.11  3.000
 M35  C21   S1   O4   107.44  3.000
 M35  O5    S1   O4   117.81  3.000
 M35  C9    S1   O4   107.49  3.000
 M35  H2    C2   C3   119.53  3.000
 M35  H2    C2   C1   119.82  3.000
 M35  C3    C2   C1   120.64  3.000
 M35  H3    C3   C4   120.88  3.000
 M35  H3    C3   C2   120.68  3.000
 M35  C4    C3   C2   118.43  3.000
 M35  HN3A  N3   HN3  106.04  3.000
 M35  HN3A  N3   C20  109.16  3.000
 M35  HN3   N3   C20  109.80  3.000
 M35  C5    C4   C3   121.46  3.000
 M35  C5    C4   N1   118.75  3.000
 M35  C3    C4   N1   119.75  3.000
 M35  H5    C5   C6   120.19  3.000
 M35  H5    C5   C4   119.70  3.000
 M35  C6    C5   C4   120.11  3.000
 M35  HN5   N5   C8   117.26  3.000
 M35  HN5   N5   C7   116.73  3.000
 M35  C8    N5   C7   125.48  3.000
 M35  C20   C6   C5   119.24  3.000
 M35  C20   C6   C1   122.11  3.000
 M35  C5    C6   C1   118.64  3.000
 M35  C10   N6   N1   105.54  3.000
 M35  C44   C7   C22  117.51  3.000
 M35  C22   C7   N5   123.84  3.000
 M35  C44   C7   N5   118.63  3.000
 M35  H9B   C9   H9A  110.18  3.000
 M35  H9B   C9   H9   110.56  3.000
 M35  H9A   C9   H9   109.83  3.000
 M35  H9B   C9   S1   109.16  3.000
 M35  H9A   C9   S1   106.78  3.000
 M35  H9    C9   S1   110.25  3.000
 M35  C12   C10  C11  127.07  3.000
 M35  C12   C10  N6   111.89  3.000
 M35  C11   C10  N6   121.03  3.000
 M35  C10   C11  F3   111.37  3.000
 M35  C10   C11  F2   112.04  3.000
 M35  F3    C11  F2   107.60  3.000
 M35  C10   C11  F1   111.16  3.000
 M35  F3    C11  F1   106.55  3.000
 M35  F2    C11  F1   107.87  3.000
 M35  H12   C12  C13  127.80  3.000
 M35  H12   C12  C10  128.33  3.000
 M35  C13   C12  C10  103.83  3.000
 M35  C12   C13  C8   129.64  3.000
 M35  C12   C13  N1   106.66  3.000
 M35  C8    C13  N1   123.34  3.000
 M35  H14   C14  C44  119.54  3.000
 M35  H14   C14  C16  121.17  3.000
 M35  C44   C14  C16  119.28  3.000
 M35  H15   C15  C23  119.71  3.000
 M35  H15   C15  C17  118.89  3.000
 M35  C23   C15  C17  121.40  3.000
 M35  C18   C16  C17  121.65  3.000
 M35  C17   C16  C14  119.19  3.000
 M35  C18   C16  C14  119.03  3.000
 M35  C21   C17  C16  124.65  3.000
 M35  C21   C17  C15  117.68  3.000
 M35  C16   C17  C15  117.65  3.000
 M35  H18   C18  C22  119.11  3.000
 M35  H18   C18  C16  119.90  3.000
 M35  C22   C18  C16  120.97  3.000
 M35  H20A  C20  H20  105.60  3.000
 M35  H20A  C20  C6   108.27  3.000
 M35  H20   C20  C6   108.14  3.000
 M35  H20A  C20  N3   113.94  3.000
 M35  H20   C20  N3   107.87  3.000
 M35  C6    C20  N3   112.64  3.000
 M35  C24   C21  C17  121.25  3.000
 M35  C24   C21  S1   116.59  3.000
 M35  C17   C21  S1   122.15  3.000
 M35  H22   C22  C18  119.14  3.000
 M35  H22   C22  C7   120.31  3.000
 M35  C18   C22  C7   120.54  3.000
 M35  H23   C23  C26  120.30  3.000
 M35  H23   C23  C15  119.64  3.000
 M35  C26   C23  C15  120.06  3.000
 M35  H24   C24  C26  119.70  3.000
 M35  H24   C24  C21  120.39  3.000
 M35  C26   C24  C21  119.91  3.000
 M35  H26   C26  C24  119.73  3.000
 M35  H26   C26  C23  120.57  3.000
 M35  C24   C26  C23  119.70  3.000
 M35  C14   C44  C7   122.64  3.000
 M35  C14   C44  F4   119.08  3.000
 M35  C7    C44  F4   118.29  3.000
 M35  C13   C8   N5   112.99  3.000
 M35  C13   C8   O3   122.02  3.000
 M35  N5    C8   O3   124.98  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
 M35  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 M35  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 M35  CONST_03  C12  C10  N6   N1     0.00   0.0  0
 M35  CONST_04  C10  C12  C13  N1     0.00   0.0  0
 M35  CONST_05  C2   C3   C4   N1   180.00   0.0  0
 M35  CONST_06  C6   C5   C4   N1   180.00   0.0  0
 M35  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 M35  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 M35  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 M35  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 M35  CONST_13  C10  N6   N1   C4   180.00   0.0  0
 M35  CONST_14  C12  C13  N1   C4   180.00   0.0  0
 M35  CONST_17  C12  C13  N1   N6     0.00   0.0  0
 M35  CONST_18  C13  C12  C10  N6     0.00   0.0  0
 M35  CONST_19  C16  C14  C44  C7     0.00   0.0  0
 M35  CONST_20  C16  C18  C22  C7     0.00   0.0  0
 M35  CONST_21  C13  N1   N6   C10    0.00   0.0  0
 M35  CONST_22  C22  C7   C44  C14    0.00   0.0  0
 M35  CONST_23  C22  C18  C16  C14    0.00   0.0  0
 M35  CONST_27  C24  C21  C17  C15    0.00   0.0  0
 M35  CONST_28  C24  C26  C23  C15    0.00   0.0  0
 M35  CONST_29  C23  C15  C17  C16  180.00   0.0  0
 M35  CONST_30  C24  C21  C17  C16  180.00   0.0  0
 M35  CONST_31  C26  C23  C15  C17    0.00   0.0  0
 M35  CONST_32  C44  C14  C16  C17  180.00   0.0  0
 M35  CONST_33  C22  C18  C16  C17  180.00   0.0  0
 M35  CONST_34  C26  C24  C21  C17    0.00   0.0  0
 M35  CONST_35  C44  C14  C16  C18    0.00   0.0  0
 M35  CONST_37  C44  C7   C22  C18    0.00   0.0  0
 M35  CONST_38  C23  C15  C17  C21    0.00   0.0  0
 M35  CONST_39  C23  C26  C24  C21    0.00   0.0  0
 M35  CONST_40  C11  C10  N6   N1   180.00   0.0  0
 M35  CONST_41  C15  C17  C21  S1   180.00   0.0  0
 M35  CONST_42  C16  C17  C21  S1     0.00   0.0  0
 M35  CONST_43  C26  C24  C21  S1   180.00   0.0  0
 M35  CONST_44  C20  C6   C1   C2   180.00   0.0  0
 M35  CONST_45  C8   C13  N1   C4     0.00   0.0  0
 M35  CONST_46  C20  C6   C5   C4   180.00   0.0  0
 M35  CONST_47  C22  C7   C44  F4   180.00   0.0  0
 M35  CONST_48  C16  C14  C44  F4   180.00   0.0  0
 M35  CONST_49  C14  C44  C7   N5   180.00   0.0  0
 M35  CONST_50  C18  C22  C7   N5   180.00   0.0  0
 M35  CONST_51  C8   C13  N1   N6   180.00   0.0  0
 M35  CONST_52  C10  C12  C13  C8   180.00   0.0  0
 M35  CONST_53  C13  C12  C10  C11  180.00   0.0  0
 M35  CONST_54  H3   C3   C2   C1   180.00   0.0  0
 M35  CONST_55  H5   C5   C6   C1   180.00   0.0  0
 M35  CONST_56  H12  C12  C13  N1   180.00   0.0  0
 M35  CONST_57  H1   C1   C2   C3   180.00   0.0  0
 M35  CONST_58  H2   C2   C3   C4   180.00   0.0  0
 M35  CONST_59  H14  C14  C44  C7   180.00   0.0  0
 M35  CONST_60  H18  C18  C22  C7   180.00   0.0  0
 M35  CONST_61  H26  C26  C23  C15  180.00   0.0  0
 M35  CONST_62  H22  C22  C18  C16  180.00   0.0  0
 M35  CONST_63  H15  C15  C17  C16    0.00   0.0  0
 M35  CONST_64  H23  C23  C15  C17  180.00   0.0  0
 M35  CONST_65  H24  C24  C21  C17  180.00   0.0  0
 M35  CONST_66  C13  C8   N5   C7   180.00   0.0  0
 M35  CONST_70  C7   N5   C8   O3     0.00   0.0  0
 M35  Var_01    N3   C20  C6   C1    20.35  30.0  2
 M35  Var_02    N6   C10  C11  F1   128.93  30.0  2
 M35  Var_03    O3   C8   C13  N1    27.72  30.0  2
 M35  Var_04    C17  C21  S1   O4   178.33  30.0  2
 M35  Var_05    HN3  N3   C20  C6    72.75  30.0  3
 M35  Var_06    H9   C9   S1   C21   63.69  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
 M35  plan-1  N1   0.020
 M35  plan-1  C4   0.020
 M35  plan-1  N6   0.020
 M35  plan-1  C10  0.020
 M35  plan-1  C11  0.020
 M35  plan-1  C12  0.020
 M35  plan-1  C13  0.020
 M35  plan-1  H12  0.020
 M35  plan-1  C8   0.020
 M35  plan-2  C1   0.020
 M35  plan-2  N1   0.020
 M35  plan-2  C2   0.020
 M35  plan-2  C3   0.020
 M35  plan-2  C4   0.020
 M35  plan-2  C5   0.020
 M35  plan-2  C6   0.020
 M35  plan-2  C20  0.020
 M35  plan-2  H1   0.020
 M35  plan-2  H2   0.020
 M35  plan-2  H3   0.020
 M35  plan-2  H5   0.020
 M35  plan-3  S1   0.020
 M35  plan-3  C15  0.020
 M35  plan-3  C16  0.020
 M35  plan-3  C17  0.020
 M35  plan-3  C21  0.020
 M35  plan-3  C23  0.020
 M35  plan-3  C24  0.020
 M35  plan-3  C26  0.020
 M35  plan-3  H15  0.020
 M35  plan-3  H23  0.020
 M35  plan-3  H24  0.020
 M35  plan-3  H26  0.020
 M35  plan-4  F4   0.020
 M35  plan-4  N5   0.020
 M35  plan-4  C7   0.020
 M35  plan-4  C14  0.020
 M35  plan-4  C16  0.020
 M35  plan-4  C17  0.020
 M35  plan-4  C18  0.020
 M35  plan-4  C22  0.020
 M35  plan-4  C44  0.020
 M35  plan-4  H14  0.020
 M35  plan-4  H18  0.020
 M35  plan-4  H22  0.020
 M35  plan-5  O3   0.020
 M35  plan-5  N5   0.020
 M35  plan-5  C7   0.020
 M35  plan-5  C13  0.020
 M35  plan-5  HN5  0.020
 M35  plan-5  C8   0.020

