# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:51:41 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)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
 187  187  N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide  ligand  54  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_187
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
 187  C1    C  CR16  0  -0.275  -3.4483   3.7790   1.5934
 187  C2    C  CR16  0  -0.244  -2.5165   2.8791   2.0899
 187  C3    C  CR16  0  -0.265  -2.4512   1.5886   1.5914
 187  C4    C  CR6   0   0.360  -3.3204   1.2174   0.5773
 187  C5    C  CR16  0  -0.317  -4.2629   2.0998   0.0795
 187  C6    C  CR6   0   0.009  -4.3360   3.3906   0.5927
 187  C20   C  C     0   0.336  -5.3827   4.3218   0.0804
 187  N3    N  N     0  -0.637  -6.5633   3.9625  -0.2505
 187  N4    N  NH2   0  -0.803  -5.0115   5.6299   0.0326
 187  N1    N  NR5   0  -0.450  -3.2847  -0.1032   0.0598
 187  N6    N  N     0  -0.257  -4.4049  -0.8014   0.0153
 187  N5    N  NH1   0  -0.744   0.1278  -1.1657  -0.3506
 187  C7    C  CR6   0   0.201   1.4930  -0.9047  -0.5094
 187  C44   C  CR6   0   0.511   2.3910  -1.4260   0.4163
 187  C14   C  CR16  0  -0.452   3.7521  -1.2482   0.3167
 187  C16   C  CR6   0   0.339   4.2446  -0.4842  -0.7337
 187  N7    N  NR5   0  -0.622   5.6309  -0.2777  -0.8571
 187  C18   C  CR16  0  -0.297   3.3751   0.0607  -1.6687
 187  C22   C  CR16  0  -0.280   2.0124  -0.1645  -1.5663
 187  C9    C  CR56  0   0.317   6.5101   0.1460   0.1182
 187  C15   C  CR15  0   0.102   6.3725  -0.4662  -1.9890
 187  C23   C  CR56  0   0.125   7.7599   0.1817  -0.5187
 187  N2    N  N     0  -0.456   7.6339  -0.2096  -1.8334
 187  C13   C  CR5   0   0.323  -2.2147  -0.8281  -0.3578
 187  C12   C  CR15  0  -0.527  -2.6898  -2.0734  -0.6937
 187  C8    C  C     0   0.499  -0.8598  -0.2571  -0.5447
 187  C10   C  CR5   0   0.006  -4.0640  -1.9860  -0.4452
 187  O3    O  O     0  -0.422  -0.6861   0.8997  -0.8637
 187  C11   C  CT    0   1.079  -5.0799  -3.0582  -0.6136
 187  F1    F  F     0  -0.302  -6.3192  -2.5730  -0.6283
 187  F3    F  F     0  -0.309  -4.8832  -3.7272  -1.7551
 187  F2    F  F     0  -0.313  -5.0140  -3.9594   0.3758
 187  C17   C  CR16  0  -0.320   8.8904   0.5874   0.1893
 187  C21   C  CR16  0  -0.275   8.7286   0.9529   1.5132
 187  C25   C  CR16  0  -0.279   7.4681   0.9256   2.1289
 187  C27   C  CR16  0  -0.304   6.3338   0.5243   1.4443
 187  F4    F  F     0  -0.301   1.9056  -2.1516   1.4310
 187  H1    H  HCR6  0   0.273  -3.4983   4.7772   2.0076
 187  H2    H  HCR6  0   0.275  -1.8478   3.1790   2.8850
 187  H3    H  HCR6  0   0.285  -1.7438   0.8820   2.0051
 187  H5    H  HCR6  0   0.282  -4.9218   1.7852  -0.7198
 187  HN3   H  H     0   0.335  -6.7076   2.9789  -0.0549
 187  HN41  H  HNH2  0   0.387  -5.6591   6.2636  -0.4085
 187  HN42  H  HNH2  0   0.395  -4.0417   5.8520  -0.1177
 187  HN5   H  HNH1  0   0.429  -0.1283  -2.0527   0.0577
 187  H14   H  HCR6  0   0.307   4.4083  -1.7105   1.0424
 187  H18   H  HCR6  0   0.289   3.7561   0.6608  -2.4842
 187  H22   H  HCR6  0   0.293   1.3556   0.2455  -2.3186
 187  H15   H  HCR5  0   0.300   5.9121  -0.8155  -2.9019
 187  H12   H  HCR5  0   0.312  -2.1333  -2.9034  -1.0978
 187  H17   H  HCR6  0   0.259   9.8615   0.6163  -0.2878
 187  H21   H  HCR6  0   0.263   9.5892   1.2703   2.0873
 187  H25   H  HCR6  0   0.268   7.3781   1.2265   3.1643
 187  H27   H  HCR6  0   0.289   5.3645   0.5161   1.9250

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
 187  C1   C2    aromatic  1.387  0.020  1.387
 187  C1   C6    aromatic  1.393  0.020  1.393
 187  C1   H1    single    0.930  0.020  1.080
 187  C2   C3    aromatic  1.385  0.020  1.385
 187  C2   H2    single    0.930  0.020  1.080
 187  C3   C4    aromatic  1.386  0.020  1.386
 187  C3   H3    single    0.930  0.020  1.080
 187  C4   C5    aromatic  1.384  0.020  1.384
 187  C4   N1    single    1.419  0.020  1.419
 187  C5   C6    aromatic  1.391  0.020  1.391
 187  C5   H5    single    0.930  0.020  1.080
 187  C6   C20   single    1.492  0.020  1.492
 187  C20  N3    double    1.278  0.020  1.278
 187  C20  N4    single    1.361  0.020  1.361
 187  N3   HN3   single    0.890  0.020  1.040
 187  N4   HN41  single    0.890  0.020  1.040
 187  N4   HN42  single    0.890  0.020  1.040
 187  N1   N6    aromatic  1.321  0.020  1.321
 187  N1   C13   aromatic  1.358  0.020  1.358
 187  N6   C10   aromatic  1.316  0.020  1.316
 187  N5   C7    single    1.399  0.020  1.399
 187  N5   C8    single    1.356  0.020  1.356
 187  N5   HN5   single    0.860  0.020  1.020
 187  C7   C44   aromatic  1.391  0.020  1.391
 187  C7   C22   aromatic  1.391  0.020  1.391
 187  C44  C14   aromatic  1.376  0.020  1.376
 187  C44  F4    single    1.339  0.020  1.339
 187  C14  C16   aromatic  1.389  0.020  1.389
 187  C14  H14   single    0.930  0.020  1.080
 187  C16  N7    single    1.407  0.020  1.407
 187  C16  C18   aromatic  1.388  0.020  1.388
 187  N7   C9    aromatic  1.380  0.020  1.380
 187  N7   C15   aromatic  1.366  0.020  1.366
 187  C18  C22   aromatic  1.385  0.020  1.385
 187  C18  H18   single    0.930  0.020  1.080
 187  C22  H22   single    0.930  0.020  1.080
 187  C9   C23   aromatic  1.403  0.020  1.403
 187  C9   C27   aromatic  1.390  0.020  1.390
 187  C15  N2    aromatic  1.297  0.020  1.297
 187  C15  H15   single    0.930  0.020  1.080
 187  C23  N2    aromatic  1.378  0.020  1.378
 187  C23  C17   aromatic  1.394  0.020  1.394
 187  C13  C12   aromatic  1.375  0.020  1.375
 187  C13  C8    single    1.482  0.020  1.482
 187  C12  C10   aromatic  1.399  0.020  1.399
 187  C12  H12   single    0.930  0.020  1.080
 187  C8   O3    double    1.212  0.020  1.212
 187  C10  C11   single    1.487  0.020  1.487
 187  C11  F1    single    1.331  0.020  1.331
 187  C11  F3    single    1.338  0.020  1.338
 187  C11  F2    single    1.340  0.020  1.340
 187  C17  C21   aromatic  1.383  0.020  1.383
 187  C17  H17   single    0.930  0.020  1.080
 187  C21  C25   aromatic  1.403  0.020  1.403
 187  C21  H21   single    0.930  0.020  1.080
 187  C25  C27   aromatic  1.384  0.020  1.384
 187  C25  H25   single    0.930  0.020  1.080
 187  C27  H27   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
 187  H1    C1   C6    120.19  3.000
 187  H1    C1   C2    119.51  3.000
 187  C6    C1   C2    120.28  3.000
 187  H2    C2   C3    119.59  3.000
 187  H2    C2   C1    119.91  3.000
 187  C3    C2   C1    120.49  3.000
 187  H3    C3   C4    120.98  3.000
 187  H3    C3   C2    120.11  3.000
 187  C4    C3   C2    118.89  3.000
 187  N1    C4   C5    118.65  3.000
 187  N1    C4   C3    120.02  3.000
 187  C5    C4   C3    121.30  3.000
 187  H5    C5   C6    120.67  3.000
 187  H5    C5   C4    119.66  3.000
 187  C6    C5   C4    119.66  3.000
 187  C20   C6   C5    119.30  3.000
 187  C20   C6   C1    121.32  3.000
 187  C5    C6   C1    119.36  3.000
 187  N4    C20  N3    120.88  3.000
 187  N4    C20  C6    114.88  3.000
 187  N3    C20  C6    124.18  3.000
 187  HN3   N3   C20   110.76  3.000
 187  HN42  N4   HN41  114.53  3.000
 187  HN42  N4   C20   118.71  3.000
 187  HN41  N4   C20   116.40  3.000
 187  C13   N1   N6    112.07  3.000
 187  C13   N1   C4    128.95  3.000
 187  N6    N1   C4    118.88  3.000
 187  C10   N6   N1    105.54  3.000
 187  HN5   N5   C8    117.52  3.000
 187  HN5   N5   C7    117.22  3.000
 187  C8    N5   C7    124.71  3.000
 187  C22   C7   C44   117.65  3.000
 187  C22   C7   N5    123.36  3.000
 187  C44   C7   N5    118.98  3.000
 187  F4    C44  C14   118.92  3.000
 187  F4    C44  C7    118.26  3.000
 187  C14   C44  C7    122.81  3.000
 187  H14   C14  C16   121.81  3.000
 187  H14   C14  C44   119.74  3.000
 187  C16   C14  C44   118.45  3.000
 187  C18   C16  N7    120.03  3.000
 187  C18   C16  C14   120.21  3.000
 187  N7    C16  C14   119.76  3.000
 187  C15   N7   C9    106.38  3.000
 187  C15   N7   C16   125.96  3.000
 187  C9    N7   C16   127.66  3.000
 187  H18   C18  C22   119.51  3.000
 187  H18   C18  C16   120.32  3.000
 187  C22   C18  C16   120.17  3.000
 187  H22   C22  C18   119.03  3.000
 187  H22   C22  C7    120.30  3.000
 187  C18   C22  C7    120.67  3.000
 187  C27   C9   C23   122.61  3.000
 187  C27   C9   N7    132.61  3.000
 187  C23   C9   N7    104.75  3.000
 187  H15   C15  N2    125.45  3.000
 187  H15   C15  N7    120.88  3.000
 187  N2    C15  N7    113.67  3.000
 187  C17   C23  N2    129.90  3.000
 187  C17   C23  C9    119.95  3.000
 187  N2    C23  C9    110.15  3.000
 187  C23   N2   C15   105.05  3.000
 187  C8    C13  C12   129.36  3.000
 187  C8    C13  N1    123.60  3.000
 187  C12   C13  N1    106.64  3.000
 187  H12   C12  C10   128.44  3.000
 187  H12   C12  C13   127.65  3.000
 187  C10   C12  C13   103.85  3.000
 187  O3    C8   C13   122.12  3.000
 187  O3    C8   N5    124.94  3.000
 187  C13   C8   N5    112.93  3.000
 187  C11   C10  C12   127.30  3.000
 187  C11   C10  N6    120.79  3.000
 187  C12   C10  N6    111.89  3.000
 187  F2    C11  F3    106.65  3.000
 187  F2    C11  F1    107.40  3.000
 187  F3    C11  F1    108.05  3.000
 187  F2    C11  C10   111.58  3.000
 187  F3    C11  C10   110.91  3.000
 187  F1    C11  C10   112.00  3.000
 187  H17   C17  C21   121.32  3.000
 187  H17   C17  C23   120.76  3.000
 187  C21   C17  C23   117.91  3.000
 187  H21   C21  C25   119.16  3.000
 187  H21   C21  C17   119.50  3.000
 187  C25   C21  C17   121.34  3.000
 187  H25   C25  C27   119.07  3.000
 187  H25   C25  C21   119.29  3.000
 187  C27   C25  C21   121.65  3.000
 187  H27   C27  C25   121.10  3.000
 187  H27   C27  C9    122.36  3.000
 187  C25   C27  C9    116.54  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
 187  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 187  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 187  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 187  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 187  CONST_05  N1    C4   C3   C2    180.00   0.0  0
 187  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 187  CONST_07  C6    C5   C4   C3      0.00   0.0  0
 187  CONST_10  C10   N6   N1   C4    180.00   0.0  0
 187  CONST_11  C12   C13  N1   C4    180.00   0.0  0
 187  CONST_14  N1    C4   C5   C6    180.00   0.0  0
 187  CONST_15  C12   C10  N6   N1      0.00   0.0  0
 187  CONST_16  C10   C12  C13  N1      0.00   0.0  0
 187  CONST_17  C12   C13  N1   N6      0.00   0.0  0
 187  CONST_18  C13   C12  C10  N6      0.00   0.0  0
 187  CONST_19  C16   C14  C44  C7      0.00   0.0  0
 187  CONST_20  C16   C18  C22  C7      0.00   0.0  0
 187  CONST_21  C18   C22  C7   C44     0.00   0.0  0
 187  CONST_22  N7    C16  C14  C44   180.00   0.0  0
 187  CONST_23  C18   C16  C14  C44     0.00   0.0  0
 187  CONST_24  C22   C7   C44  C14     0.00   0.0  0
 187  CONST_27  C22   C18  C16  C14     0.00   0.0  0
 187  CONST_28  C23   C9   N7   C16   180.00   0.0  0
 187  CONST_29  C27   C9   N7   C16     0.00   0.0  0
 187  CONST_30  N2    C15  N7   C16   180.00   0.0  0
 187  CONST_31  C22   C18  C16  N7    180.00   0.0  0
 187  CONST_32  N2    C23  C9   N7      0.00   0.0  0
 187  CONST_33  C17   C23  C9   N7    180.00   0.0  0
 187  CONST_34  C25   C27  C9   N7    180.00   0.0  0
 187  CONST_35  C23   N2   C15  N7      0.00   0.0  0
 187  CONST_38  N2    C15  N7   C9      0.00   0.0  0
 187  CONST_39  C15   N2   C23  C9      0.00   0.0  0
 187  CONST_40  C21   C17  C23  C9      0.00   0.0  0
 187  CONST_41  C21   C25  C27  C9      0.00   0.0  0
 187  CONST_42  C23   C9   N7   C15     0.00   0.0  0
 187  CONST_43  C27   C9   N7   C15   180.00   0.0  0
 187  CONST_44  C17   C23  N2   C15   180.00   0.0  0
 187  CONST_45  C25   C27  C9   C23     0.00   0.0  0
 187  CONST_46  C25   C21  C17  C23     0.00   0.0  0
 187  CONST_47  C27   C9   C23  N2    180.00   0.0  0
 187  CONST_48  C21   C17  C23  N2    180.00   0.0  0
 187  CONST_49  C10   N6   N1   C13     0.00   0.0  0
 187  CONST_50  C27   C9   C23  C17     0.00   0.0  0
 187  CONST_51  C27   C25  C21  C17     0.00   0.0  0
 187  CONST_52  C20   C6   C1   C2    180.00   0.0  0
 187  CONST_53  C20   C6   C5   C4    180.00   0.0  0
 187  CONST_54  C8    C13  N1   C4      0.00   0.0  0
 187  CONST_55  C11   C10  N6   N1    180.00   0.0  0
 187  CONST_56  C8    C13  N1   N6    180.00   0.0  0
 187  CONST_57  C14   C44  C7   N5    180.00   0.0  0
 187  CONST_58  C18   C22  C7   N5    180.00   0.0  0
 187  CONST_59  F4    C44  C14  C16   180.00   0.0  0
 187  CONST_60  F4    C44  C7   C22   180.00   0.0  0
 187  CONST_61  C11   C10  C12  C13   180.00   0.0  0
 187  CONST_62  C10   C12  C13  C8    180.00   0.0  0
 187  CONST_63  H3    C3   C2   C1    180.00   0.0  0
 187  CONST_64  H5    C5   C6   C1    180.00   0.0  0
 187  CONST_65  H1    C1   C2   C3    180.00   0.0  0
 187  CONST_66  H2    C2   C3   C4    180.00   0.0  0
 187  CONST_67  H12   C12  C13  N1    180.00   0.0  0
 187  CONST_68  H14   C14  C44  C7    180.00   0.0  0
 187  CONST_69  H18   C18  C22  C7    180.00   0.0  0
 187  CONST_70  H22   C22  C7   C44   180.00   0.0  0
 187  CONST_71  H15   C15  N7   C16     0.00   0.0  0
 187  CONST_72  H27   C27  C9   N7      0.00   0.0  0
 187  CONST_73  H17   C17  C23  C9    180.00   0.0  0
 187  CONST_74  H25   C25  C27  C9    180.00   0.0  0
 187  CONST_75  H21   C21  C17  C23   180.00   0.0  0
 187  CONST_76  C13   C8   N5   C7    180.00   0.0  0
 187  CONST_80  O3    C8   N5   C7      0.00   0.0  0
 187  CONST_81  HN3   N3   C20  C6      0.00   0.0  0
 187  CONST_82  HN41  N4   C20  C6    180.00   0.0  0
 187  Var_01    N3    C20  C6   C1   -142.58  30.0  2
 187  Var_02    N5    C8   C13  N1    151.13  30.0  2
 187  Var_03    F1    C11  C10  N6     18.05  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
 187  plan-1  C4    0.020
 187  plan-1  N1    0.020
 187  plan-1  N6    0.020
 187  plan-1  C13   0.020
 187  plan-1  C12   0.020
 187  plan-1  C8    0.020
 187  plan-1  C10   0.020
 187  plan-1  C11   0.020
 187  plan-1  H12   0.020
 187  plan-2  C1    0.020
 187  plan-2  C2    0.020
 187  plan-2  C3    0.020
 187  plan-2  C4    0.020
 187  plan-2  C5    0.020
 187  plan-2  C6    0.020
 187  plan-2  C20   0.020
 187  plan-2  N1    0.020
 187  plan-2  H1    0.020
 187  plan-2  H2    0.020
 187  plan-2  H3    0.020
 187  plan-2  H5    0.020
 187  plan-3  N5    0.020
 187  plan-3  C7    0.020
 187  plan-3  C44   0.020
 187  plan-3  C14   0.020
 187  plan-3  C16   0.020
 187  plan-3  N7    0.020
 187  plan-3  C18   0.020
 187  plan-3  C22   0.020
 187  plan-3  F4    0.020
 187  plan-3  H14   0.020
 187  plan-3  H18   0.020
 187  plan-3  H22   0.020
 187  plan-4  C16   0.020
 187  plan-4  N7    0.020
 187  plan-4  C9    0.020
 187  plan-4  C15   0.020
 187  plan-4  C23   0.020
 187  plan-4  N2    0.020
 187  plan-4  C17   0.020
 187  plan-4  C21   0.020
 187  plan-4  C25   0.020
 187  plan-4  C27   0.020
 187  plan-4  H15   0.020
 187  plan-4  H17   0.020
 187  plan-4  H21   0.020
 187  plan-4  H25   0.020
 187  plan-4  H27   0.020
 187  plan-5  N5    0.020
 187  plan-5  C7    0.020
 187  plan-5  C13   0.020
 187  plan-5  C8    0.020
 187  plan-5  O3    0.020
 187  plan-5  HN5   0.020
 187  plan-6  C6    0.020
 187  plan-6  C20   0.020
 187  plan-6  N3    0.020
 187  plan-6  N4    0.020
 187  plan-6  HN3   0.020
 187  plan-6  HN41  0.020
 187  plan-6  HN42  0.020

