# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:42:10 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(ccc4n3)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
 37J  37J  2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide  ligand  46  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37J
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
 37J  N1   N  N     0  -0.456   0.7826  -0.4475   0.5420
 37J  C2   C  CR5   0   0.219   0.0063  -1.5551   0.7328
 37J  O2   O  O     0  -0.426   4.7306  -1.1576   1.0753
 37J  N3   N  NR15  0  -0.718  -4.2536  -0.7264   0.1202
 37J  C4   C  C     0   0.533  -1.4570  -1.4771   0.5672
 37J  N4   N  N     0  -0.507  -3.5472   1.3439  -0.3161
 37J  C5   C  C     0   0.538   4.3359  -0.0427   0.7991
 37J  C6   C  CR6   0  -0.113   5.2289   1.1392   0.6678
 37J  F6   F  F     0  -0.316  -9.7871   1.2342   0.1385
 37J  F4   F  F     0  -0.304  -9.3920  -0.8434  -0.2568
 37J  F5   F  F     0  -0.317  -9.5333   0.5582  -1.8826
 37J  C14  C  CR6   0  -0.225  -7.6058   0.6728  -0.5406
 37J  C15  C  CR16  0  -0.345  -6.7195  -0.3415  -0.2092
 37J  C16  C  CR56  0   0.380  -5.3798   0.0027  -0.1654
 37J  C19  C  CR5   0   0.689  -3.2079   0.1256   0.0121
 37J  C17  C  CR56  0   0.166  -4.9113   1.2989  -0.4359
 37J  C18  C  CR16  0  -0.324  -5.8197   2.3025  -0.7669
 37J  C13  C  CR16  0  -0.281  -7.1607   1.9761  -0.8167
 37J  N5   N  NH1   0  -0.747  -1.9042  -0.2375   0.2241
 37J  O1   O  O     0  -0.450  -2.1854  -2.4395   0.7268
 37J  C3   C  CR5   0   0.312   2.0271  -0.7287   0.7377
 37J  S    S  S2    0   0.288   2.3503  -2.3783   1.1688
 37J  C1   C  CR15  0  -0.510   0.6687  -2.6882   1.0775
 37J  N2   N  NH1   0  -0.696   3.0128   0.2158   0.6085
 37J  C11  C  CR16  0  -0.271   4.9121   2.3315   1.3136
 37J  C10  C  CR16  0  -0.236   5.7768   3.4139   1.2614
 37J  C9   C  CR16  0  -0.245   6.9663   3.3151   0.5562
 37J  C8   C  CR16  0  -0.296   7.2942   2.1374  -0.1015
 37J  C7   C  CR6   0   0.317   6.4285   1.0624  -0.0356
 37J  O3   O  O2    0  -0.514   6.7822  -0.1191  -0.6656
 37J  C12  C  CT    0   1.086   6.3857  -0.2944  -1.9347
 37J  F1   F  F     0  -0.271   6.7798  -1.4960  -2.3155
 37J  F2   F  F     0  -0.301   5.0589  -0.2194  -2.0696
 37J  F3   F  F     0  -0.294   6.9076   0.6066  -2.7663
 37J  H1   H  HNR5  0   0.432  -4.1922  -1.7051   0.3574
 37J  H3   H  HCR6  0   0.282  -7.0439  -1.3495   0.0091
 37J  H4   H  HCR6  0   0.266  -5.4859   3.3091  -0.9802
 37J  H5   H  HCR6  0   0.270  -7.8755   2.7480  -1.0718
 37J  H6   H  HNH1  0   0.435  -1.2192   0.4996   0.1113
 37J  H7   H  HCR5  0   0.321   0.2649  -3.6682   1.2770
 37J  H8   H  HNH1  0   0.442   2.7087   1.1335   0.3106
 37J  H9   H  HCR6  0   0.287   3.9942   2.4096   1.8822
 37J  H10  H  HCR6  0   0.279   5.5230   4.3286   1.7791
 37J  H11  H  HCR6  0   0.282   7.6454   4.1554   0.5119
 37J  H12  H  HCR6  0   0.292   8.2227   2.0548  -0.6507
 37J  C20  C  CT    0   1.046  -9.0710   0.3995  -0.6312

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
 37J  C18  C17  aromatic  1.394  0.020  1.394
 37J  C18  C13  aromatic  1.381  0.020  1.381
 37J  N4   C17  aromatic  1.370  0.020  1.370
 37J  N4   C19  aromatic  1.307  0.020  1.307
 37J  C1   S    aromatic  1.712  0.020  1.712
 37J  C1   C2   aromatic  1.357  0.020  1.357
 37J  C17  C16  aromatic  1.405  0.020  1.405
 37J  C13  C14  aromatic  1.405  0.020  1.405
 37J  S    C3   aromatic  1.735  0.020  1.735
 37J  N5   C19  single    1.370  0.020  1.370
 37J  N5   C4   single    1.362  0.020  1.362
 37J  C19  N3   aromatic  1.353  0.020  1.353
 37J  F2   C12  single    1.336  0.020  1.336
 37J  C2   C4   single    1.475  0.020  1.475
 37J  C2   N1   aromatic  1.366  0.020  1.366
 37J  O2   C5   double    1.215  0.020  1.215
 37J  C16  N3   aromatic  1.372  0.020  1.372
 37J  C16  C15  aromatic  1.384  0.020  1.384
 37J  C4   O1   double    1.217  0.020  1.217
 37J  C14  C15  aromatic  1.387  0.020  1.387
 37J  C14  C20  single    1.493  0.020  1.493
 37J  F5   C20  single    1.343  0.020  1.343
 37J  C3   N1   aromatic  1.291  0.020  1.291
 37J  C3   N2   single    1.371  0.020  1.371
 37J  C12  O3   single    1.341  0.020  1.341
 37J  C12  F3   single    1.333  0.020  1.333
 37J  C12  F1   single    1.321  0.020  1.321
 37J  C20  F6   single    1.342  0.020  1.342
 37J  C20  F4   single    1.337  0.020  1.337
 37J  O3   C7   single    1.385  0.020  1.385
 37J  C5   N2   single    1.361  0.020  1.361
 37J  C5   C6   single    1.487  0.020  1.487
 37J  C7   C6   aromatic  1.393  0.020  1.393
 37J  C7   C8   aromatic  1.382  0.020  1.382
 37J  C6   C11  aromatic  1.393  0.020  1.393
 37J  C8   C9   aromatic  1.388  0.020  1.388
 37J  C11  C10  aromatic  1.386  0.020  1.386
 37J  C9   C10  aromatic  1.386  0.020  1.386
 37J  N3   H1   single    0.860  0.020  1.020
 37J  C15  H3   single    0.930  0.020  1.080
 37J  C18  H4   single    0.930  0.020  1.080
 37J  C13  H5   single    0.930  0.020  1.080
 37J  N5   H6   single    0.860  0.020  1.020
 37J  C1   H7   single    0.930  0.020  1.080
 37J  N2   H8   single    0.860  0.020  1.020
 37J  C11  H9   single    0.930  0.020  1.080
 37J  C10  H10  single    0.930  0.020  1.080
 37J  C9   H11  single    0.930  0.020  1.080
 37J  C8   H12  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
 37J  C3   N1   C2   110.49  3.000
 37J  C1   C2   C4   123.85  3.000
 37J  C4   C2   N1   120.35  3.000
 37J  C1   C2   N1   115.80  3.000
 37J  H1   N3   C19  125.63  3.000
 37J  H1   N3   C16  127.92  3.000
 37J  C19  N3   C16  106.45  3.000
 37J  O1   C4   N5   123.79  3.000
 37J  O1   C4   C2   122.49  3.000
 37J  N5   C4   C2   113.72  3.000
 37J  C17  N4   C19  104.47  3.000
 37J  N2   C5   C6   114.85  3.000
 37J  C6   C5   O2   123.67  3.000
 37J  N2   C5   O2   121.46  3.000
 37J  C7   C6   C11  118.52  3.000
 37J  C11  C6   C5   120.19  3.000
 37J  C7   C6   C5   121.20  3.000
 37J  C13  C14  C15  121.53  3.000
 37J  C15  C14  C20  120.50  3.000
 37J  C13  C14  C20  117.96  3.000
 37J  H3   C15  C16  121.06  3.000
 37J  H3   C15  C14  122.56  3.000
 37J  C16  C15  C14  116.37  3.000
 37J  C17  C16  C15  123.12  3.000
 37J  C15  C16  N3   132.01  3.000
 37J  C17  C16  N3   104.88  3.000
 37J  N5   C19  N4   122.22  3.000
 37J  N5   C19  N3   123.80  3.000
 37J  N4   C19  N3   113.98  3.000
 37J  C18  C17  C16  119.53  3.000
 37J  C16  C17  N4   110.22  3.000
 37J  C18  C17  N4   130.25  3.000
 37J  H4   C18  C13  120.83  3.000
 37J  H4   C18  C17  121.05  3.000
 37J  C13  C18  C17  118.12  3.000
 37J  H5   C13  C18  118.76  3.000
 37J  H5   C13  C14  119.91  3.000
 37J  C18  C13  C14  121.33  3.000
 37J  H6   N5   C19  115.71  3.000
 37J  H6   N5   C4   117.94  3.000
 37J  C19  N5   C4   126.36  3.000
 37J  N2   C3   S    122.98  3.000
 37J  N2   C3   N1   121.92  3.000
 37J  S    C3   N1   115.11  3.000
 37J  C1   S    C3    88.62  3.000
 37J  H7   C1   S    121.48  3.000
 37J  H7   C1   C2   128.54  3.000
 37J  S    C1   C2   109.98  3.000
 37J  H8   N2   C3   115.88  3.000
 37J  H8   N2   C5   120.37  3.000
 37J  C3   N2   C5   123.68  3.000
 37J  H9   C11  C10  119.49  3.000
 37J  H9   C11  C6   119.89  3.000
 37J  C10  C11  C6   120.61  3.000
 37J  H10  C10  C9   120.35  3.000
 37J  H10  C10  C11  119.74  3.000
 37J  C9   C10  C11  119.91  3.000
 37J  H11  C9   C8   119.44  3.000
 37J  H11  C9   C10  120.29  3.000
 37J  C8   C9   C10  120.27  3.000
 37J  H12  C8   C7   120.16  3.000
 37J  H12  C8   C9   120.53  3.000
 37J  C7   C8   C9   119.30  3.000
 37J  O3   C7   C8   118.82  3.000
 37J  C8   C7   C6   121.39  3.000
 37J  O3   C7   C6   119.79  3.000
 37J  C12  O3   C7   117.81  3.000
 37J  F3   C12  F2   106.74  3.000
 37J  F3   C12  F1   108.56  3.000
 37J  F2   C12  F1   108.56  3.000
 37J  F1   C12  O3   107.67  3.000
 37J  F3   C12  O3   112.73  3.000
 37J  F2   C12  O3   112.45  3.000
 37J  C14  C20  F5   111.88  3.000
 37J  F5   C20  F4   106.74  3.000
 37J  C14  C20  F4   112.88  3.000
 37J  F4   C20  F6   106.82  3.000
 37J  F5   C20  F6   106.08  3.000
 37J  C14  C20  F6   112.01  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
 37J  CONST_01  S    C1   C2   N1     0.00   0.0  0
 37J  CONST_02  C1   S    C3   N1     0.00   0.0  0
 37J  CONST_03  C3   S    C1   C2     0.00   0.0  0
 37J  CONST_04  S    C3   N1   C2     0.00   0.0  0
 37J  CONST_05  C17  N4   C19  N3     0.00   0.0  0
 37J  CONST_06  C18  C17  C16  N3   180.00   0.0  0
 37J  CONST_07  N4   C17  C16  N3     0.00   0.0  0
 37J  CONST_08  C14  C15  C16  N3   180.00   0.0  0
 37J  CONST_09  C13  C18  C17  N4   180.00   0.0  0
 37J  CONST_10  C15  C16  C17  N4   180.00   0.0  0
 37J  CONST_11  C16  N3   C19  N4     0.00   0.0  0
 37J  CONST_12  C9   C8   C7   C6     0.00   0.0  0
 37J  CONST_13  C9   C10  C11  C6     0.00   0.0  0
 37J  CONST_14  C17  C18  C13  C14    0.00   0.0  0
 37J  CONST_15  C17  C16  C15  C14    0.00   0.0  0
 37J  CONST_16  C18  C17  C16  C15    0.00   0.0  0
 37J  CONST_17  C19  N3   C16  C15  180.00   0.0  0
 37J  CONST_18  C18  C13  C14  C15    0.00   0.0  0
 37J  CONST_19  C13  C18  C17  C16    0.00   0.0  0
 37J  CONST_20  C19  N4   C17  C16    0.00   0.0  0
 37J  CONST_21  C13  C14  C15  C16    0.00   0.0  0
 37J  CONST_22  C18  C17  N4   C19  180.00   0.0  0
 37J  CONST_23  C17  C16  N3   C19    0.00   0.0  0
 37J  CONST_24  C1   C2   N1   C3     0.00   0.0  0
 37J  CONST_25  C8   C7   C6   C11    0.00   0.0  0
 37J  CONST_26  C8   C9   C10  C11    0.00   0.0  0
 37J  CONST_27  C7   C6   C11  C10    0.00   0.0  0
 37J  CONST_28  C7   C8   C9   C10    0.00   0.0  0
 37J  CONST_29  N2   C3   N1   C2   180.00   0.0  0
 37J  CONST_30  S    C1   C2   C4   180.00   0.0  0
 37J  CONST_31  C3   N1   C2   C4   180.00   0.0  0
 37J  CONST_32  C8   C7   C6   C5   180.00   0.0  0
 37J  CONST_33  C10  C11  C6   C5   180.00   0.0  0
 37J  CONST_34  C18  C13  C14  C20  180.00   0.0  0
 37J  CONST_35  C16  C15  C14  C20  180.00   0.0  0
 37J  CONST_36  N5   C19  N3   C16  180.00   0.0  0
 37J  CONST_37  N5   C19  N4   C17  180.00   0.0  0
 37J  CONST_38  N2   C3   S    C1   180.00   0.0  0
 37J  CONST_39  O3   C7   C6   C11  180.00   0.0  0
 37J  CONST_40  O3   C7   C8   C9   180.00   0.0  0
 37J  CONST_41  H7   C1   C2   N1   180.00   0.0  0
 37J  CONST_42  H3   C15  C16  N3     0.00   0.0  0
 37J  CONST_43  H4   C18  C17  N4     0.00   0.0  0
 37J  CONST_44  H1   N3   C19  N4   180.00   0.0  0
 37J  CONST_45  H12  C8   C7   C6   180.00   0.0  0
 37J  CONST_46  H10  C10  C11  C6   180.00   0.0  0
 37J  CONST_47  H5   C13  C14  C15  180.00   0.0  0
 37J  CONST_48  H11  C9   C10  C11  180.00   0.0  0
 37J  CONST_49  H9   C11  C10  C9   180.00   0.0  0
 37J  CONST_50  C19  N5   C4   C2   180.00   0.0  0
 37J  CONST_51  C3   N2   C5   C6   180.00   0.0  0
 37J  CONST_52  C5   N2   C3   N1   180.00   0.0  0
 37J  CONST_53  C4   N5   C19  N3     0.00   0.0  0
 37J  CONST_54  N4   C19  N5   C4   180.00   0.0  0
 37J  CONST_55  S    C3   N2   C5     0.00   0.0  0
 37J  CONST_56  H8   N2   C3   N1     0.00   0.0  0
 37J  CONST_57  H6   N5   C19  N3   180.00   0.0  0
 37J  CONST_58  C3   N2   C5   O2     0.00   0.0  0
 37J  CONST_59  O1   C4   N5   C19    0.00   0.0  0
 37J  Var_01    N5   C4   C2   N1    -0.11  30.0  2
 37J  Var_02    C7   C6   C5   O2    45.04  30.0  2
 37J  Var_03    C13  C14  C20  F6   -54.89  30.0  3
 37J  Var_04    F2   C12  O3   C7   -57.95  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
 37J  plan-1  N1   0.020
 37J  plan-1  C2   0.020
 37J  plan-1  C4   0.020
 37J  plan-1  C3   0.020
 37J  plan-1  S    0.020
 37J  plan-1  C1   0.020
 37J  plan-1  N2   0.020
 37J  plan-1  H7   0.020
 37J  plan-2  C5   0.020
 37J  plan-2  C6   0.020
 37J  plan-2  C11  0.020
 37J  plan-2  C10  0.020
 37J  plan-2  C9   0.020
 37J  plan-2  C8   0.020
 37J  plan-2  C7   0.020
 37J  plan-2  O3   0.020
 37J  plan-2  H9   0.020
 37J  plan-2  H10  0.020
 37J  plan-2  H11  0.020
 37J  plan-2  H12  0.020
 37J  plan-3  N3   0.020
 37J  plan-3  N4   0.020
 37J  plan-3  C14  0.020
 37J  plan-3  C15  0.020
 37J  plan-3  C16  0.020
 37J  plan-3  C19  0.020
 37J  plan-3  C17  0.020
 37J  plan-3  C18  0.020
 37J  plan-3  C13  0.020
 37J  plan-3  N5   0.020
 37J  plan-3  H1   0.020
 37J  plan-3  H3   0.020
 37J  plan-3  H4   0.020
 37J  plan-3  H5   0.020
 37J  plan-3  C20  0.020
 37J  plan-4  C2   0.020
 37J  plan-4  C4   0.020
 37J  plan-4  C19  0.020
 37J  plan-4  N5   0.020
 37J  plan-4  O1   0.020
 37J  plan-4  H6   0.020
 37J  plan-5  O2   0.020
 37J  plan-5  C5   0.020
 37J  plan-5  C6   0.020
 37J  plan-5  C3   0.020
 37J  plan-5  N2   0.020
 37J  plan-5  H8   0.020

