# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:19:36 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccn2c(cnc12)c3cccnc3
#
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
 F4G  F4G  3-(pyridin-3-yl)imidazo[1,2-a]pyridine-8-carboxamide  ligand  28  18  .  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_F4G
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
 F4G  O17  O  O     0  -0.485  -4.9306  -0.2777   0.1367
 F4G  C16  C  C     0   0.504  -3.8940   0.3567  -0.0163
 F4G  N18  N  NH2   0  -0.834  -3.8617   1.6625  -0.2947
 F4G  C1   C  CR6   0  -0.227  -2.5655  -0.3276   0.1023
 F4G  C6   C  CR16  0  -0.163  -2.5333  -1.6715   0.3568
 F4G  C5   C  CR16  0  -0.384  -1.3093  -2.3620   0.4916
 F4G  C4   C  CR16  0   0.044  -0.1333  -1.7004   0.3577
 F4G  N3   N  N     0  -0.570  -0.1489  -0.3672   0.0821
 F4G  C9   C  CR5   0   0.249   0.8897   0.5287  -0.0764
 F4G  C8   C  CR15  0  -0.193   0.2762   1.7389  -0.2739
 F4G  N7   N  N     0  -0.513  -1.0708   1.6289  -0.2510
 F4G  C2   C  CR56  0   0.592  -1.3271   0.3526  -0.0323
 F4G  C10  C  CR6   0  -0.052   2.3046   0.1838  -0.0383
 F4G  C15  C  CR16  0  -0.195   2.8489  -0.8813  -0.7549
 F4G  C14  C  CR16  0  -0.317   4.2117  -1.1122  -0.6844
 F4G  C13  C  CR16  0  -0.063   4.9921  -0.2607   0.0838
 F4G  N12  N  N     0  -0.396   4.4916   0.7654   0.7624
 F4G  C11  C  CR16  0  -0.087   3.1849   0.9710   0.7068
 F4G  H1   H  HNH2  0   0.401  -4.7255   2.1691  -0.3999
 F4G  H2   H  HNH2  0   0.421  -2.9834   2.1525  -0.4133
 F4G  H3   H  HCR6  0   0.282  -3.4613  -2.2153   0.4652
 F4G  H4   H  HCR6  0   0.290  -1.2958  -3.4197   0.7071
 F4G  H5   H  HCR6  0   0.323   0.8291  -2.1756   0.4714
 F4G  H6   H  HCR5  0   0.276   0.7656   2.6845  -0.4526
 F4G  H7   H  HCR6  0   0.285   2.2244  -1.5078  -1.3790
 F4G  H8   H  HCR6  0   0.279   4.6667  -1.9296  -1.2260
 F4G  H9   H  HCR6  0   0.271   6.0631  -0.4133   0.1519
 F4G  H10  H  HCR6  0   0.265   2.7981   1.8048   1.2840

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
 F4G  C14  C13  aromatic  1.387  0.020  1.387
 F4G  C14  C15  aromatic  1.384  0.020  1.384
 F4G  C13  N12  aromatic  1.328  0.020  1.328
 F4G  C15  C10  aromatic  1.394  0.020  1.394
 F4G  C5   C4   aromatic  1.356  0.020  1.356
 F4G  C5   C6   aromatic  1.412  0.020  1.412
 F4G  C4   N3   aromatic  1.361  0.020  1.361
 F4G  N12  C11  aromatic  1.324  0.020  1.324
 F4G  C10  C11  aromatic  1.396  0.020  1.396
 F4G  C10  C9   single    1.457  0.020  1.457
 F4G  C6   C1   aromatic  1.368  0.020  1.368
 F4G  N3   C9   aromatic  1.381  0.020  1.381
 F4G  N3   C2   aromatic  1.385  0.020  1.385
 F4G  C9   C8   aromatic  1.371  0.020  1.371
 F4G  C1   C2   aromatic  1.419  0.020  1.419
 F4G  C1   C16  single    1.499  0.020  1.499
 F4G  C2   N7   aromatic  1.320  0.020  1.320
 F4G  C8   N7   aromatic  1.352  0.020  1.352
 F4G  N18  C16  single    1.336  0.020  1.336
 F4G  C16  O17  double    1.225  0.020  1.225
 F4G  N18  H1   single    0.860  0.020  1.020
 F4G  N18  H2   single    0.860  0.020  1.020
 F4G  C6   H3   single    0.930  0.020  1.080
 F4G  C5   H4   single    0.930  0.020  1.080
 F4G  C4   H5   single    0.930  0.020  1.080
 F4G  C8   H6   single    0.930  0.020  1.080
 F4G  C15  H7   single    0.930  0.020  1.080
 F4G  C14  H8   single    0.930  0.020  1.080
 F4G  C13  H9   single    0.930  0.020  1.080
 F4G  C11  H10  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
 F4G  C1   C16  N18  116.19  3.000
 F4G  N18  C16  O17  123.56  3.000
 F4G  C1   C16  O17  120.24  3.000
 F4G  H2   N18  H1   119.24  3.000
 F4G  H2   N18  C16  121.23  3.000
 F4G  H1   N18  C16  119.53  3.000
 F4G  C2   C1   C6   117.90  3.000
 F4G  C2   C1   C16  123.16  3.000
 F4G  C6   C1   C16  118.94  3.000
 F4G  H3   C6   C5   119.25  3.000
 F4G  H3   C6   C1   119.51  3.000
 F4G  C5   C6   C1   121.24  3.000
 F4G  H4   C5   C4   119.14  3.000
 F4G  H4   C5   C6   120.61  3.000
 F4G  C4   C5   C6   120.25  3.000
 F4G  H5   C4   N3   117.56  3.000
 F4G  H5   C4   C5   123.23  3.000
 F4G  N3   C4   C5   119.20  3.000
 F4G  C2   N3   C9   107.05  3.000
 F4G  C2   N3   C4   122.36  3.000
 F4G  C9   N3   C4   130.54  3.000
 F4G  C10  C9   C8   130.34  3.000
 F4G  C8   C9   N3   104.63  3.000
 F4G  C10  C9   N3   125.03  3.000
 F4G  H6   C8   N7   121.72  3.000
 F4G  H6   C8   C9   126.45  3.000
 F4G  N7   C8   C9   111.82  3.000
 F4G  C2   N7   C8   105.96  3.000
 F4G  N7   C2   N3   110.54  3.000
 F4G  N7   C2   C1   130.43  3.000
 F4G  N3   C2   C1   119.02  3.000
 F4G  C11  C10  C15  117.31  3.000
 F4G  C11  C10  C9   119.52  3.000
 F4G  C15  C10  C9   123.13  3.000
 F4G  H7   C15  C14  120.05  3.000
 F4G  H7   C15  C10  120.88  3.000
 F4G  C14  C15  C10  119.05  3.000
 F4G  H8   C14  C13  120.32  3.000
 F4G  H8   C14  C15  121.00  3.000
 F4G  C13  C14  C15  118.67  3.000
 F4G  H9   C13  N12  116.68  3.000
 F4G  H9   C13  C14  120.28  3.000
 F4G  N12  C13  C14  123.04  3.000
 F4G  C11  N12  C13  118.06  3.000
 F4G  H10  C11  N12  116.66  3.000
 F4G  H10  C11  C10  119.49  3.000
 F4G  N12  C11  C10  123.85  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
 F4G  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 F4G  CONST_02  C4   N3   C2   C1     0.00   0.0  0
 F4G  CONST_03  C9   N3   C2   C1   180.00   0.0  0
 F4G  CONST_04  C8   N7   C2   C1   180.00   0.0  0
 F4G  CONST_05  N3   C4   C5   C6     0.00   0.0  0
 F4G  CONST_06  N3   C2   C1   C6     0.00   0.0  0
 F4G  CONST_07  N7   C2   C1   C6   180.00   0.0  0
 F4G  CONST_08  C9   N3   C4   C5   180.00   0.0  0
 F4G  CONST_09  C2   N3   C4   C5     0.00   0.0  0
 F4G  CONST_10  C2   C1   C6   C5     0.00   0.0  0
 F4G  CONST_11  C10  C9   N3   C4     0.00   0.0  0
 F4G  CONST_12  C8   C9   N3   C4   180.00   0.0  0
 F4G  CONST_13  N7   C2   N3   C4   180.00   0.0  0
 F4G  CONST_16  N7   C8   C9   N3     0.00   0.0  0
 F4G  CONST_17  C8   N7   C2   N3     0.00   0.0  0
 F4G  CONST_18  C14  C15  C10  C9   180.00   0.0  0
 F4G  CONST_19  N12  C11  C10  C9   180.00   0.0  0
 F4G  CONST_20  N7   C2   N3   C9     0.00   0.0  0
 F4G  CONST_21  C2   N7   C8   C9     0.00   0.0  0
 F4G  CONST_24  C2   N3   C9   C8     0.00   0.0  0
 F4G  CONST_25  C10  C9   C8   N7   180.00   0.0  0
 F4G  CONST_26  C10  C9   N3   C2   180.00   0.0  0
 F4G  CONST_27  C13  C14  C15  C10    0.00   0.0  0
 F4G  CONST_28  C13  N12  C11  C10    0.00   0.0  0
 F4G  CONST_29  N12  C13  C14  C15    0.00   0.0  0
 F4G  CONST_30  N12  C11  C10  C15    0.00   0.0  0
 F4G  CONST_31  C11  N12  C13  C14    0.00   0.0  0
 F4G  CONST_32  C11  C10  C15  C14    0.00   0.0  0
 F4G  CONST_33  C5   C6   C1   C16  180.00   0.0  0
 F4G  CONST_34  N3   C2   C1   C16  180.00   0.0  0
 F4G  CONST_35  N7   C2   C1   C16    0.00   0.0  0
 F4G  CONST_36  H4   C5   C6   C1   180.00   0.0  0
 F4G  CONST_37  H5   C4   C5   C6   180.00   0.0  0
 F4G  CONST_38  H3   C6   C5   C4   180.00   0.0  0
 F4G  CONST_39  H6   C8   C9   N3   180.00   0.0  0
 F4G  CONST_40  H7   C15  C10  C9     0.00   0.0  0
 F4G  CONST_41  H10  C11  C10  C9     0.00   0.0  0
 F4G  CONST_42  H8   C14  C15  C10  180.00   0.0  0
 F4G  CONST_43  H9   C13  C14  C15  180.00   0.0  0
 F4G  CONST_44  H1   N18  C16  C1   180.00   0.0  0
 F4G  CONST_45  H2   N18  C16  C1     0.00   0.0  0
 F4G  Var_01    C6   C1   C16  O17    1.28  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
 F4G  plan-1  C9   0.020
 F4G  plan-1  C10  0.020
 F4G  plan-1  C15  0.020
 F4G  plan-1  C14  0.020
 F4G  plan-1  C13  0.020
 F4G  plan-1  N12  0.020
 F4G  plan-1  C11  0.020
 F4G  plan-1  H7   0.020
 F4G  plan-1  H8   0.020
 F4G  plan-1  H9   0.020
 F4G  plan-1  H10  0.020
 F4G  plan-2  C16  0.020
 F4G  plan-2  C1   0.020
 F4G  plan-2  C6   0.020
 F4G  plan-2  C5   0.020
 F4G  plan-2  C4   0.020
 F4G  plan-2  N3   0.020
 F4G  plan-2  C9   0.020
 F4G  plan-2  C8   0.020
 F4G  plan-2  N7   0.020
 F4G  plan-2  C2   0.020
 F4G  plan-2  C10  0.020
 F4G  plan-2  H3   0.020
 F4G  plan-2  H4   0.020
 F4G  plan-2  H5   0.020
 F4G  plan-2  H6   0.020
 F4G  plan-3  O17  0.020
 F4G  plan-3  C16  0.020
 F4G  plan-3  N18  0.020
 F4G  plan-3  C1   0.020
 F4G  plan-3  H1   0.020
 F4G  plan-3  H2   0.020

