# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:45:23 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(N)nc2cc(cnc12)c3ccccc3
#
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
 7EH  7EH  3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine  ligand  29  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7EH
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
 7EH  N01  N  NH2   0  -0.853   4.7357  -1.2218  -0.2381
 7EH  C02  C  CR5   0   0.641   3.4529  -0.8057  -0.1902
 7EH  N03  N  N     0  -0.528   2.4020  -1.5775  -0.3494
 7EH  C04  C  CR56  0   0.145   1.3320  -0.7461  -0.1481
 7EH  C05  C  CR56  0   0.454   1.7746   0.5605   0.1332
 7EH  N06  N  NR5   0  -0.541   3.1452   0.4947   0.1009
 7EH  C07  C  CH3   0  -0.554   4.0716   1.5706   0.3550
 7EH  N08  N  N     0  -0.423   1.0282   1.6095   0.3726
 7EH  C09  C  CR16  0  -0.142  -0.2853   1.3840   0.3327
 7EH  C10  C  CR6   0  -0.015  -0.8667   0.1425   0.0542
 7EH  C11  C  CR6   0   0.087  -2.3358   0.0025   0.0291
 7EH  C12  C  CR16  0  -0.314  -3.1461   1.0184  -0.4827
 7EH  C13  C  CR16  0  -0.239  -4.5271   0.8876  -0.4990
 7EH  C14  C  CR16  0  -0.269  -5.1271  -0.2663  -0.0123
 7EH  C15  C  CR16  0  -0.239  -4.3322  -1.2863   0.4940
 7EH  C16  C  CR16  0  -0.314  -2.9518  -1.1519   0.5168
 7EH  C17  C  CR16  0  -0.297  -0.0326  -0.9563  -0.1909
 7EH  H1   H  HNH2  0   0.404   4.8816  -2.1329  -0.6414
 7EH  H2   H  HNH2  0   0.408   5.4500  -0.5536  -0.4791
 7EH  H3   H  HCH3  0   0.264   4.6735   1.3681   1.2401
 7EH  H4   H  HCH3  0   0.262   4.7299   1.7303  -0.4987
 7EH  H5   H  HCH3  0   0.277   3.5034   2.4811   0.5223
 7EH  H6   H  HCR6  0   0.253  -0.9176   2.2369   0.5516
 7EH  H7   H  HCR6  0   0.252  -2.6950   1.9142  -0.8905
 7EH  H8   H  HCR6  0   0.257  -5.1340   1.6872  -0.9038
 7EH  H9   H  HCR6  0   0.256  -6.2042  -0.3703  -0.0272
 7EH  H10  H  HCR6  0   0.257  -4.7875  -2.1881   0.8823
 7EH  H11  H  HCR6  0   0.253  -2.3498  -1.9486   0.9361
 7EH  H12  H  HCR6  0   0.259  -0.4420  -1.9312  -0.4266

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
 7EH  C15  C14  aromatic  1.389  0.020  1.389
 7EH  C15  C16  aromatic  1.387  0.020  1.387
 7EH  C14  C13  aromatic  1.389  0.020  1.389
 7EH  C16  C11  aromatic  1.396  0.020  1.396
 7EH  C13  C12  aromatic  1.387  0.020  1.387
 7EH  C11  C12  aromatic  1.397  0.020  1.397
 7EH  C11  C10  single    1.476  0.020  1.476
 7EH  C10  C09  aromatic  1.399  0.020  1.399
 7EH  C10  C17  aromatic  1.401  0.020  1.401
 7EH  C09  N08  aromatic  1.333  0.020  1.333
 7EH  C17  C04  aromatic  1.381  0.020  1.381
 7EH  N08  C05  aromatic  1.309  0.020  1.309
 7EH  C04  C05  aromatic  1.408  0.020  1.408
 7EH  C04  N03  aromatic  1.370  0.020  1.370
 7EH  C05  N06  aromatic  1.373  0.020  1.373
 7EH  N03  C02  aromatic  1.314  0.020  1.314
 7EH  N06  C07  single    1.442  0.020  1.442
 7EH  N06  C02  aromatic  1.368  0.020  1.368
 7EH  C02  N01  single    1.349  0.020  1.349
 7EH  N01  H1   single    0.890  0.020  1.040
 7EH  N01  H2   single    0.890  0.020  1.040
 7EH  C07  H3   single    0.970  0.020  1.090
 7EH  C07  H4   single    0.970  0.020  1.090
 7EH  C07  H5   single    0.970  0.020  1.090
 7EH  C09  H6   single    0.930  0.020  1.080
 7EH  C12  H7   single    0.930  0.020  1.080
 7EH  C13  H8   single    0.930  0.020  1.080
 7EH  C14  H9   single    0.930  0.020  1.080
 7EH  C15  H10  single    0.930  0.020  1.080
 7EH  C16  H11  single    0.930  0.020  1.080
 7EH  C17  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
 7EH  H2   N01  H1   113.68  3.000
 7EH  H2   N01  C02  118.56  3.000
 7EH  H1   N01  C02  115.52  3.000
 7EH  N06  C02  N03  113.86  3.000
 7EH  N06  C02  N01  120.97  3.000
 7EH  N03  C02  N01  125.11  3.000
 7EH  C04  N03  C02  104.51  3.000
 7EH  C17  C04  C05  117.25  3.000
 7EH  C05  C04  N03  110.31  3.000
 7EH  C17  C04  N03  132.43  3.000
 7EH  N08  C05  N06  127.72  3.000
 7EH  N06  C05  C04  105.35  3.000
 7EH  N08  C05  C04  126.93  3.000
 7EH  C07  N06  C05  126.97  3.000
 7EH  C07  N06  C02  127.03  3.000
 7EH  C05  N06  C02  105.98  3.000
 7EH  H5   C07  H4   108.29  3.000
 7EH  H5   C07  H3   108.64  3.000
 7EH  H4   C07  H3   109.26  3.000
 7EH  H5   C07  N06  108.45  3.000
 7EH  H4   C07  N06  111.05  3.000
 7EH  H3   C07  N06  111.06  3.000
 7EH  C09  N08  C05  114.87  3.000
 7EH  H6   C09  C10  119.74  3.000
 7EH  H6   C09  N08  115.82  3.000
 7EH  C10  C09  N08  124.44  3.000
 7EH  C17  C10  C11  121.01  3.000
 7EH  C17  C10  C09  118.91  3.000
 7EH  C11  C10  C09  120.08  3.000
 7EH  C16  C11  C12  118.25  3.000
 7EH  C12  C11  C10  120.98  3.000
 7EH  C16  C11  C10  120.77  3.000
 7EH  H7   C12  C13  119.23  3.000
 7EH  H7   C12  C11  119.87  3.000
 7EH  C13  C12  C11  120.88  3.000
 7EH  H8   C13  C14  120.18  3.000
 7EH  H8   C13  C12  119.53  3.000
 7EH  C14  C13  C12  120.29  3.000
 7EH  H9   C14  C15  120.28  3.000
 7EH  H9   C14  C13  120.33  3.000
 7EH  C15  C14  C13  119.39  3.000
 7EH  H10  C15  C16  119.57  3.000
 7EH  H10  C15  C14  120.13  3.000
 7EH  C16  C15  C14  120.29  3.000
 7EH  H11  C16  C15  119.22  3.000
 7EH  H11  C16  C11  119.88  3.000
 7EH  C15  C16  C11  120.89  3.000
 7EH  H12  C17  C10  121.25  3.000
 7EH  H12  C17  C04  121.13  3.000
 7EH  C10  C17  C04  117.60  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
 7EH  CONST_01  C17  C04  N03  C02  180.00   0.0  0
 7EH  CONST_02  C05  C04  N03  C02    0.00   0.0  0
 7EH  CONST_03  N08  C05  N06  C02  180.00   0.0  0
 7EH  CONST_04  C04  C05  N06  C02    0.00   0.0  0
 7EH  CONST_05  C10  C17  C04  N03  180.00   0.0  0
 7EH  CONST_06  N08  C05  C04  N03  180.00   0.0  0
 7EH  CONST_07  N06  C05  C04  N03    0.00   0.0  0
 7EH  CONST_08  C05  N06  C02  N03    0.00   0.0  0
 7EH  CONST_09  C11  C10  C17  C04  180.00   0.0  0
 7EH  CONST_10  C09  C10  C17  C04    0.00   0.0  0
 7EH  CONST_11  C09  N08  C05  C04    0.00   0.0  0
 7EH  CONST_12  N06  C02  N03  C04    0.00   0.0  0
 7EH  CONST_13  C10  C09  N08  C05    0.00   0.0  0
 7EH  CONST_14  C10  C17  C04  C05    0.00   0.0  0
 7EH  CONST_15  C09  N08  C05  N06  180.00   0.0  0
 7EH  CONST_16  C17  C04  C05  N06  180.00   0.0  0
 7EH  CONST_17  C11  C10  C09  N08  180.00   0.0  0
 7EH  CONST_18  C17  C10  C09  N08    0.00   0.0  0
 7EH  CONST_19  C17  C04  C05  N08    0.00   0.0  0
 7EH  CONST_22  C15  C16  C11  C10  180.00   0.0  0
 7EH  CONST_23  C13  C12  C11  C10  180.00   0.0  0
 7EH  CONST_24  C14  C15  C16  C11    0.00   0.0  0
 7EH  CONST_25  C14  C13  C12  C11    0.00   0.0  0
 7EH  CONST_26  C15  C14  C13  C12    0.00   0.0  0
 7EH  CONST_27  C15  C16  C11  C12    0.00   0.0  0
 7EH  CONST_29  C16  C15  C14  C13    0.00   0.0  0
 7EH  CONST_30  C16  C11  C12  C13    0.00   0.0  0
 7EH  CONST_32  C04  N03  C02  N01  180.00   0.0  0
 7EH  CONST_33  C05  N06  C02  N01  180.00   0.0  0
 7EH  CONST_34  C07  N06  C02  N03  180.00   0.0  0
 7EH  CONST_35  C07  N06  C05  C04  180.00   0.0  0
 7EH  CONST_36  N08  C05  N06  C07    0.00   0.0  0
 7EH  CONST_37  H12  C17  C04  N03    0.00   0.0  0
 7EH  CONST_38  H6   C09  N08  C05  180.00   0.0  0
 7EH  CONST_39  H11  C16  C11  C10    0.00   0.0  0
 7EH  CONST_40  H7   C12  C11  C10    0.00   0.0  0
 7EH  CONST_41  H10  C15  C16  C11  180.00   0.0  0
 7EH  CONST_42  H8   C13  C12  C11  180.00   0.0  0
 7EH  CONST_43  H9   C14  C13  C12  180.00   0.0  0
 7EH  Var_01    H3   C07  N06  C02  -62.45  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
 7EH  plan-1  C10  0.020
 7EH  plan-1  C11  0.020
 7EH  plan-1  C12  0.020
 7EH  plan-1  C13  0.020
 7EH  plan-1  C14  0.020
 7EH  plan-1  C15  0.020
 7EH  plan-1  C16  0.020
 7EH  plan-1  H7   0.020
 7EH  plan-1  H8   0.020
 7EH  plan-1  H9   0.020
 7EH  plan-1  H10  0.020
 7EH  plan-1  H11  0.020
 7EH  plan-2  N01  0.020
 7EH  plan-2  C02  0.020
 7EH  plan-2  N03  0.020
 7EH  plan-2  C04  0.020
 7EH  plan-2  C05  0.020
 7EH  plan-2  N06  0.020
 7EH  plan-2  C07  0.020
 7EH  plan-2  N08  0.020
 7EH  plan-2  C09  0.020
 7EH  plan-2  C10  0.020
 7EH  plan-2  C11  0.020
 7EH  plan-2  C17  0.020
 7EH  plan-2  H6   0.020
 7EH  plan-2  H12  0.020
 7EH  plan-3  N01  0.020
 7EH  plan-3  C02  0.020
 7EH  plan-3  H1   0.020
 7EH  plan-3  H2   0.020

