# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:28:20 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cc(NC(=O)c2cc(ccc2Cl)c3cccc(N)n3)n(n1)c4ccccc4
#
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
 FQM  FQM  5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide  ligand  48  31  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQM
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
 FQM  C1   C   CR16  0  -0.270  -0.0180   4.2386   0.4600
 FQM  C2   C   CR16  0  -0.252  -0.8900   4.1139  -0.6149
 FQM  C3   C   CR16  0  -0.245  -0.0073   3.2759   1.4595
 FQM  C4   C   CR16  0  -0.145   6.1439   1.1879  -0.4881
 FQM  C5   C   CR16  0  -0.339   3.6928  -2.3656   0.1748
 FQM  C6   C   CR16  0  -0.261  -1.7480   3.0285  -0.6969
 FQM  C7   C   CR16  0  -0.318  -0.8785   2.1970   1.3981
 FQM  C8   C   CR16  0  -0.174   2.8573  -3.4633   0.2940
 FQM  C9   C   CR16  0  -0.380   5.4202   0.0032  -0.3697
 FQM  C10  C   CR16  0  -0.383   5.4978   2.4014  -0.4538
 FQM  C11  C   CR16  0  -0.331   1.7997  -0.9664  -0.2168
 FQM  C12  C   CR15  0  -0.494  -3.5126  -1.0262   0.0749
 FQM  C13  C   CR6   0   0.098   3.1801  -1.0969  -0.0869
 FQM  C14  C   CR6   0   0.050   0.9444  -2.0566  -0.1133
 FQM  C15  C   CR6   0   0.336  -1.7373   2.0765   0.3145
 FQM  C16  C   CR6   0  -0.105   1.4888  -3.3137   0.1404
 FQM  C17  C   CR6   0   0.254   4.0444   0.0989  -0.2168
 FQM  C18  C   CR5   0   0.168  -4.4731  -0.0076  -0.0271
 FQM  C19  C   CR6   0   0.445   4.0985   2.3985  -0.3027
 FQM  C20  C   CR5   0   0.641  -2.3303  -0.3501   0.2421
 FQM  C21  C   C     0   0.507  -0.5188  -1.8522  -0.3344
 FQM  C22  C   C     0   0.478  -5.9331  -0.1936  -0.2045
 FQM  N23  N   N     0  -0.486   3.4095   1.2706  -0.1900
 FQM  N24  N   N     0  -0.295  -3.9300   1.1902   0.0737
 FQM  N25  N   NR5   0  -0.440  -2.6295   0.9792   0.2308
 FQM  N26  N   NH2   0  -0.840   3.3960   3.5625  -0.2239
 FQM  N27  N   NH2   0  -0.809  -6.6506   0.9331  -0.2770
 FQM  O29  O   O     0  -0.420  -1.1797  -2.5435  -1.0764
 FQM  O30  O   O     0  -0.479  -6.4075  -1.3189  -0.2747
 FQM  CL1  CL  CL    0  -0.106   0.4840  -4.7043   0.3342
 FQM  H1   H   HCR6  0   0.278   0.6459   5.0913   0.5212
 FQM  H2   H   HCR6  0   0.273  -0.8984   4.8609  -1.3969
 FQM  H3   H   HCR6  0   0.273   0.6644   3.3715   2.3017
 FQM  H5   H   HCR6  0   0.270   4.7549  -2.5192   0.3074
 FQM  H6   H   HCR6  0   0.280  -2.4206   2.9200  -1.5370
 FQM  H7   H   HCR6  0   0.293  -0.9060   1.4813   2.2106
 FQM  H8   H   HCR6  0   0.291   3.2737  -4.4361   0.5159
 FQM  H9   H   HCR6  0   0.262   5.9286  -0.9486  -0.4177
 FQM  H10  H   HCR6  0   0.270   6.0425   3.3317  -0.5464
 FQM  H11  H   HCR6  0   0.275   1.3941   0.0150  -0.4287
 FQM  H12  H   HCR5  0   0.286  -3.6643  -2.0901   0.0378
 FQM  H13  H   HNH2  0   0.392   3.8155   4.3946  -0.6031
 FQM  H14  H   HNH2  0   0.385   2.4025   3.4891  -0.3702
 FQM  H15  H   HNH2  0   0.412  -6.2178   1.8385  -0.2046
 FQM  H16  H   HNH2  0   0.407  -7.6514   0.8938  -0.3765
 FQM  N28  N   NH1   0  -0.754  -1.0247  -0.7929   0.3609
 FQM  H4   H   HCR6  0   0.270   7.2184   1.1527  -0.6121
 FQM  H17  H   HNH1  0   0.435  -0.4252  -0.3502   1.0410

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
 FQM  N26  C19  single    1.362  0.020  1.362
 FQM  C19  C10  aromatic  1.407  0.020  1.407
 FQM  C19  N23  aromatic  1.327  0.020  1.327
 FQM  C10  C4   aromatic  1.375  0.020  1.375
 FQM  C2   C6   aromatic  1.386  0.020  1.386
 FQM  C2   C1   aromatic  1.390  0.020  1.390
 FQM  N23  C17  aromatic  1.333  0.020  1.333
 FQM  C6   C15  aromatic  1.389  0.020  1.389
 FQM  C1   C3   aromatic  1.388  0.020  1.388
 FQM  C4   C9   aromatic  1.393  0.020  1.393
 FQM  C15  N25  single    1.417  0.020  1.417
 FQM  C15  C7   aromatic  1.388  0.020  1.388
 FQM  C3   C7   aromatic  1.388  0.020  1.388
 FQM  N24  N25  aromatic  1.327  0.020  1.327
 FQM  N24  C18  aromatic  1.319  0.020  1.319
 FQM  C17  C9   aromatic  1.388  0.020  1.388
 FQM  C17  C13  single    1.481  0.020  1.481
 FQM  N25  C20  aromatic  1.363  0.020  1.363
 FQM  N27  C22  single    1.338  0.020  1.338
 FQM  C18  C22  single    1.482  0.020  1.482
 FQM  C18  C12  aromatic  1.404  0.020  1.404
 FQM  C22  O30  double    1.223  0.020  1.223
 FQM  C20  N28  single    1.384  0.020  1.384
 FQM  C20  C12  aromatic  1.372  0.020  1.372
 FQM  N28  C21  single    1.364  0.020  1.364
 FQM  C11  C13  aromatic  1.393  0.020  1.393
 FQM  C11  C14  aromatic  1.390  0.020  1.390
 FQM  C13  C5   aromatic  1.393  0.020  1.393
 FQM  C14  C21  single    1.494  0.020  1.494
 FQM  C14  C16  aromatic  1.393  0.020  1.393
 FQM  C21  O29  double    1.210  0.020  1.210
 FQM  C5   C8   aromatic  1.385  0.020  1.385
 FQM  C16  C8   aromatic  1.385  0.020  1.385
 FQM  C16  CL1  single    1.727  0.020  1.727
 FQM  C1   H1   single    0.930  0.020  1.080
 FQM  C2   H2   single    0.930  0.020  1.080
 FQM  C3   H3   single    0.930  0.020  1.080
 FQM  C4   H4   single    0.930  0.020  1.080
 FQM  C5   H5   single    0.930  0.020  1.080
 FQM  C6   H6   single    0.930  0.020  1.080
 FQM  C7   H7   single    0.930  0.020  1.080
 FQM  C8   H8   single    0.930  0.020  1.080
 FQM  C9   H9   single    0.930  0.020  1.080
 FQM  C10  H10  single    0.930  0.020  1.080
 FQM  C11  H11  single    0.930  0.020  1.080
 FQM  C12  H12  single    0.930  0.020  1.080
 FQM  N26  H13  single    0.890  0.020  1.040
 FQM  N26  H14  single    0.890  0.020  1.040
 FQM  N27  H15  single    0.860  0.020  1.020
 FQM  N27  H16  single    0.860  0.020  1.020
 FQM  N28  H17  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
 FQM  H1   C1   C3   120.07  3.000
 FQM  H1   C1   C2   119.96  3.000
 FQM  C3   C1   C2   119.97  3.000
 FQM  H2   C2   C6   119.56  3.000
 FQM  H2   C2   C1   120.14  3.000
 FQM  C6   C2   C1   120.30  3.000
 FQM  H3   C3   C7   119.54  3.000
 FQM  H3   C3   C1   120.29  3.000
 FQM  C7   C3   C1   120.17  3.000
 FQM  H4   C4   C10  119.87  3.000
 FQM  H4   C4   C9   119.86  3.000
 FQM  C10  C4   C9   120.27  3.000
 FQM  H5   C5   C13  120.92  3.000
 FQM  H5   C5   C8   118.00  3.000
 FQM  C13  C5   C8   121.07  3.000
 FQM  H6   C6   C15  120.11  3.000
 FQM  H6   C6   C2   120.62  3.000
 FQM  C15  C6   C2   119.27  3.000
 FQM  H7   C7   C15  120.83  3.000
 FQM  H7   C7   C3   119.76  3.000
 FQM  C15  C7   C3   119.37  3.000
 FQM  H8   C8   C16  120.03  3.000
 FQM  H8   C8   C5   119.91  3.000
 FQM  C16  C8   C5   120.06  3.000
 FQM  H9   C9   C17  122.16  3.000
 FQM  H9   C9   C4   120.07  3.000
 FQM  C17  C9   C4   117.76  3.000
 FQM  H10  C10  C19  120.76  3.000
 FQM  H10  C10  C4   121.33  3.000
 FQM  C19  C10  C4   117.91  3.000
 FQM  H11  C11  C14  119.67  3.000
 FQM  H11  C11  C13  118.33  3.000
 FQM  C14  C11  C13  121.98  3.000
 FQM  H12  C12  C20  127.83  3.000
 FQM  H12  C12  C18  128.23  3.000
 FQM  C20  C12  C18  103.94  3.000
 FQM  C17  C13  C11  119.64  3.000
 FQM  C11  C13  C5   117.88  3.000
 FQM  C17  C13  C5   122.48  3.000
 FQM  C21  C14  C16  122.22  3.000
 FQM  C16  C14  C11  118.75  3.000
 FQM  C21  C14  C11  118.98  3.000
 FQM  N25  C15  C7   120.21  3.000
 FQM  C7   C15  C6   120.91  3.000
 FQM  N25  C15  C6   118.88  3.000
 FQM  CL1  C16  C14  121.32  3.000
 FQM  CL1  C16  C8   118.39  3.000
 FQM  C14  C16  C8   120.24  3.000
 FQM  N23  C17  C13  115.46  3.000
 FQM  C13  C17  C9   122.18  3.000
 FQM  N23  C17  C9   122.35  3.000
 FQM  N24  C18  C22  121.91  3.000
 FQM  C22  C18  C12  126.27  3.000
 FQM  N24  C18  C12  111.82  3.000
 FQM  N26  C19  N23  116.99  3.000
 FQM  N23  C19  C10  121.82  3.000
 FQM  N26  C19  C10  121.15  3.000
 FQM  N28  C20  N25  121.33  3.000
 FQM  N28  C20  C12  131.74  3.000
 FQM  N25  C20  C12  106.89  3.000
 FQM  O29  C21  N28  123.60  3.000
 FQM  O29  C21  C14  123.19  3.000
 FQM  N28  C21  C14  113.20  3.000
 FQM  O30  C22  N27  124.31  3.000
 FQM  O30  C22  C18  120.28  3.000
 FQM  N27  C22  C18  115.41  3.000
 FQM  C19  N23  C17  119.89  3.000
 FQM  N25  N24  C18  105.56  3.000
 FQM  N24  N25  C20  111.79  3.000
 FQM  C20  N25  C15  128.09  3.000
 FQM  N24  N25  C15  120.07  3.000
 FQM  H14  N26  H13  114.64  3.000
 FQM  H14  N26  C19  115.99  3.000
 FQM  H13  N26  C19  118.03  3.000
 FQM  H16  N27  H15  118.03  3.000
 FQM  H16  N27  C22  120.39  3.000
 FQM  H15  N27  C22  121.55  3.000
 FQM  H17  N28  C21  117.64  3.000
 FQM  H17  N28  C20  118.56  3.000
 FQM  C21  N28  C20  123.68  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
 FQM  CONST_01  C15  C6   C2   C1      0.00   0.0  0
 FQM  CONST_02  C15  C7   C3   C1      0.00   0.0  0
 FQM  CONST_03  N25  C15  C6   C2    180.00   0.0  0
 FQM  CONST_04  C7   C15  C6   C2      0.00   0.0  0
 FQM  CONST_05  C7   C3   C1   C2      0.00   0.0  0
 FQM  CONST_06  C6   C2   C1   C3      0.00   0.0  0
 FQM  CONST_07  C6   C15  C7   C3      0.00   0.0  0
 FQM  CONST_08  N25  C15  C7   C3    180.00   0.0  0
 FQM  CONST_09  N23  C19  C10  C4      0.00   0.0  0
 FQM  CONST_10  N23  C17  C9   C4      0.00   0.0  0
 FQM  CONST_11  C13  C17  C9   C4    180.00   0.0  0
 FQM  CONST_12  N23  C17  C13  C5    180.00   0.0  0
 FQM  CONST_13  C9   C17  C13  C5      0.00   0.0  0
 FQM  CONST_14  C14  C11  C13  C5      0.00   0.0  0
 FQM  CONST_15  C14  C16  C8   C5      0.00   0.0  0
 FQM  CONST_20  C17  C13  C5   C8    180.00   0.0  0
 FQM  CONST_21  C11  C13  C5   C8      0.00   0.0  0
 FQM  CONST_22  C11  C14  C16  C8      0.00   0.0  0
 FQM  CONST_23  C19  C10  C4   C9      0.00   0.0  0
 FQM  CONST_24  C19  N23  C17  C9      0.00   0.0  0
 FQM  CONST_25  C11  C13  C17  C9    180.00   0.0  0
 FQM  CONST_26  C17  N23  C19  C10     0.00   0.0  0
 FQM  CONST_27  C17  C9   C4   C10     0.00   0.0  0
 FQM  CONST_28  N23  C17  C13  C11     0.00   0.0  0
 FQM  CONST_29  N25  N24  C18  C12     0.00   0.0  0
 FQM  CONST_30  C15  N25  C20  C12   180.00   0.0  0
 FQM  CONST_31  N24  N25  C20  C12     0.00   0.0  0
 FQM  CONST_32  C19  N23  C17  C13   180.00   0.0  0
 FQM  CONST_33  C16  C14  C11  C13     0.00   0.0  0
 FQM  CONST_34  C16  C8   C5   C13     0.00   0.0  0
 FQM  CONST_35  C17  C13  C11  C14   180.00   0.0  0
 FQM  CONST_36  C18  N24  N25  C15   180.00   0.0  0
 FQM  CONST_37  C20  N25  N24  C18     0.00   0.0  0
 FQM  CONST_38  N25  C20  C12  C18     0.00   0.0  0
 FQM  CONST_39  N24  C18  C12  C20     0.00   0.0  0
 FQM  CONST_40  N26  C19  C10  C4    180.00   0.0  0
 FQM  CONST_41  CL1  C16  C8   C5    180.00   0.0  0
 FQM  CONST_42  C21  C14  C16  C8    180.00   0.0  0
 FQM  CONST_43  CL1  C16  C14  C11   180.00   0.0  0
 FQM  CONST_44  C21  C14  C11  C13   180.00   0.0  0
 FQM  CONST_45  N28  C20  N25  C15     0.00   0.0  0
 FQM  CONST_46  N26  C19  N23  C17   180.00   0.0  0
 FQM  CONST_47  N28  C20  C12  C18   180.00   0.0  0
 FQM  CONST_48  C22  C18  C12  C20   180.00   0.0  0
 FQM  CONST_49  N25  N24  C18  C22   180.00   0.0  0
 FQM  CONST_50  N28  C20  N25  N24   180.00   0.0  0
 FQM  CONST_51  H6   C6   C2   C1    180.00   0.0  0
 FQM  CONST_52  H7   C7   C3   C1    180.00   0.0  0
 FQM  CONST_53  H3   C3   C1   C2    180.00   0.0  0
 FQM  CONST_54  H2   C2   C1   C3    180.00   0.0  0
 FQM  CONST_55  H11  C11  C13  C5    180.00   0.0  0
 FQM  CONST_56  H1   C1   C2   C6    180.00   0.0  0
 FQM  CONST_57  H10  C10  C4   C9    180.00   0.0  0
 FQM  CONST_58  H9   C9   C4   C10   180.00   0.0  0
 FQM  CONST_59  H5   C5   C13  C11   180.00   0.0  0
 FQM  CONST_60  H8   C8   C5   C13   180.00   0.0  0
 FQM  CONST_61  H4   C4   C9   C17   180.00   0.0  0
 FQM  CONST_62  H12  C12  C18  N24   180.00   0.0  0
 FQM  CONST_63  C20  N28  C21  C14   180.00   0.0  0
 FQM  CONST_69  O29  C21  N28  C20     0.00   0.0  0
 FQM  CONST_70  H15  N27  C22  C18     0.00   0.0  0
 FQM  CONST_71  H16  N27  C22  C18   180.00   0.0  0
 FQM  Var_01    N28  C21  C14  C11   -48.40  30.0  2
 FQM  Var_02    N27  C22  C18  C12  -179.95  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
 FQM  plan-1  C12  0.020
 FQM  plan-1  C15  0.020
 FQM  plan-1  C18  0.020
 FQM  plan-1  C20  0.020
 FQM  plan-1  C22  0.020
 FQM  plan-1  N24  0.020
 FQM  plan-1  N25  0.020
 FQM  plan-1  H12  0.020
 FQM  plan-1  N28  0.020
 FQM  plan-2  C1   0.020
 FQM  plan-2  C2   0.020
 FQM  plan-2  C3   0.020
 FQM  plan-2  C6   0.020
 FQM  plan-2  C7   0.020
 FQM  plan-2  C15  0.020
 FQM  plan-2  N25  0.020
 FQM  plan-2  H1   0.020
 FQM  plan-2  H2   0.020
 FQM  plan-2  H3   0.020
 FQM  plan-2  H6   0.020
 FQM  plan-2  H7   0.020
 FQM  plan-3  C5   0.020
 FQM  plan-3  C8   0.020
 FQM  plan-3  C11  0.020
 FQM  plan-3  C13  0.020
 FQM  plan-3  C14  0.020
 FQM  plan-3  C16  0.020
 FQM  plan-3  C17  0.020
 FQM  plan-3  C21  0.020
 FQM  plan-3  CL1  0.020
 FQM  plan-3  H5   0.020
 FQM  plan-3  H8   0.020
 FQM  plan-3  H11  0.020
 FQM  plan-4  C4   0.020
 FQM  plan-4  C9   0.020
 FQM  plan-4  C10  0.020
 FQM  plan-4  C13  0.020
 FQM  plan-4  C17  0.020
 FQM  plan-4  C19  0.020
 FQM  plan-4  N23  0.020
 FQM  plan-4  N26  0.020
 FQM  plan-4  H9   0.020
 FQM  plan-4  H10  0.020
 FQM  plan-4  H4   0.020
 FQM  plan-5  C14  0.020
 FQM  plan-5  C20  0.020
 FQM  plan-5  C21  0.020
 FQM  plan-5  O29  0.020
 FQM  plan-5  N28  0.020
 FQM  plan-5  H17  0.020
 FQM  plan-6  C18  0.020
 FQM  plan-6  C22  0.020
 FQM  plan-6  N27  0.020
 FQM  plan-6  O30  0.020
 FQM  plan-6  H15  0.020
 FQM  plan-6  H16  0.020
 FQM  plan-7  C19  0.020
 FQM  plan-7  N26  0.020
 FQM  plan-7  H13  0.020
 FQM  plan-7  H14  0.020

