# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 15:35:00 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C
#
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
 EJE  EJE  '[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine'  ligand  48  27  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EJE
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
 EJE  C4   C  CR6   0   0.129  -3.9194  -1.3062  -0.1733
 EJE  C5   C  CR16  0  -0.366  -3.9429  -0.2297   0.7085
 EJE  C6   C  CR6   0   0.109  -2.9821   0.7716   0.6543
 EJE  C7   C  CH2   0  -0.348  -4.9858  -2.3706  -0.1217
 EJE  C8   C  CR5   0   0.040  -0.9250   1.7402  -0.3554
 EJE  C10  C  CR5   0   0.253   0.3829   1.6289   0.0500
 EJE  C17  C  CR16  0  -0.065   1.3082  -1.1260   2.4092
 EJE  C20  C  CR66  0   0.217   2.8301  -1.1978   0.7146
 EJE  C21  C  CR66  0   0.043   2.2076  -0.1179   0.0360
 EJE  C22  C  CR16  0  -0.323   2.7023   0.2650  -1.2313
 EJE  C24  C  CR6   0   0.534   4.4093  -1.3922  -1.0688
 EJE  C1   C  CR6   0  -0.035  -1.9618   0.6916  -0.3059
 EJE  C12  C  CR15  0   0.074  -0.0161   3.6329  -0.7151
 EJE  C14  C  CR6   0   0.162   1.0800   0.4928   0.6517
 EJE  C16  C  CR16  0  -0.401   0.6265  -0.0394   1.8316
 EJE  C18  C  CH3   0  -0.751  -3.0261   1.9114   1.6323
 EJE  C2   C  CR6   0   0.101  -1.9234  -0.3804  -1.2019
 EJE  C23  C  CR16  0  -0.403   3.7872  -0.3568  -1.7828
 EJE  C25  C  CR16  0  -0.461   3.9611  -1.8231   0.1418
 EJE  C27  C  CH3   0  -0.751  -0.8476  -0.4954  -2.2442
 EJE  C3   C  CR16  0  -0.392  -2.9045  -1.3664  -1.1167
 EJE  N11  N  N     0  -0.441  -1.1526   2.9960  -0.8377
 EJE  N15  N  N     0  -0.437   2.3742  -1.6780   1.8946
 EJE  N19  N  NH2   0  -0.791  -5.2722  -2.7814   1.2430
 EJE  N9   N  NR5   0  -0.445   0.9512   2.8562  -0.1894
 EJE  H1   H  HCR6  0   0.236  -4.7208  -0.1796   1.4610
 EJE  H2   H  HCH2  0   0.237  -5.9084  -1.9635  -0.5469
 EJE  H3   H  HCH2  0   0.213  -4.6885  -3.1955  -0.7831
 EJE  H4   H  HCH3  0   0.262   3.0444   2.7979  -0.4176
 EJE  H5   H  HCH3  0   0.275   2.3546   4.3644   0.0089
 EJE  H6   H  HCH3  0   0.266   2.4681   3.0925   1.2305
 EJE  H7   H  HCR6  0   0.271   0.9523  -1.5339   3.3490
 EJE  H8   H  HCR6  0   0.286   2.2017   1.0422  -1.7938
 EJE  H9   H  HCR5  0   0.284   0.1647   4.6629  -0.9851
 EJE  H10  H  HCR6  0   0.270  -0.2336   0.3792   2.3363
 EJE  H11  H  HCH3  0   0.242  -2.1177   1.9535   2.2382
 EJE  H12  H  HCH3  0   0.248  -3.1083   2.8732   1.1259
 EJE  H13  H  HCH3  0   0.247  -3.8730   1.8128   2.3101
 EJE  H14  H  HCR6  0   0.291   4.1596  -0.0708  -2.7572
 EJE  H15  H  HCR6  0   0.286   4.4430  -2.6368   0.6678
 EJE  H16  H  HCH3  0   0.248   0.0996  -0.8196  -1.8087
 EJE  H17  H  HCH3  0   0.250  -1.1183  -1.2252  -3.0065
 EJE  H18  H  HCH3  0   0.243  -0.6594   0.4561  -2.7421
 EJE  H19  H  HCR6  0   0.237  -2.8742  -2.2005  -1.8099
 EJE  H20  H  HNH2  0   0.352  -6.0536  -3.4242   1.2414
 EJE  H21  H  HNH2  0   0.342  -4.4842  -3.3004   1.6097
 EJE  C13  C  CH3   0  -0.531   2.2810   3.2938   0.1779
 EJE  F26  F  F     0  -0.309   5.4750  -1.9807  -1.6272

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
 EJE  N19  C7   single    1.454  0.020  1.454
 EJE  C7   C4   single    1.508  0.020  1.508
 EJE  C4   C3   aromatic  1.387  0.020  1.387
 EJE  C4   C5   aromatic  1.392  0.020  1.392
 EJE  C3   C2   aromatic  1.394  0.020  1.394
 EJE  C5   C6   aromatic  1.389  0.020  1.389
 EJE  C2   C27  single    1.502  0.020  1.502
 EJE  C2   C1   aromatic  1.398  0.020  1.398
 EJE  C6   C1   aromatic  1.403  0.020  1.403
 EJE  C6   C18  single    1.502  0.020  1.502
 EJE  C1   C8   single    1.476  0.020  1.476
 EJE  C8   N11  aromatic  1.364  0.020  1.364
 EJE  C8   C10  aromatic  1.374  0.020  1.374
 EJE  N11  C12  aromatic  1.309  0.020  1.309
 EJE  C10  C14  single    1.462  0.020  1.462
 EJE  C10  N9   aromatic  1.373  0.020  1.373
 EJE  C16  C14  aromatic  1.372  0.020  1.372
 EJE  C16  C17  aromatic  1.407  0.020  1.407
 EJE  C14  C21  aromatic  1.423  0.020  1.423
 EJE  C17  N15  aromatic  1.306  0.020  1.306
 EJE  C22  C21  aromatic  1.413  0.020  1.413
 EJE  C22  C23  aromatic  1.367  0.020  1.367
 EJE  C21  C20  aromatic  1.419  0.020  1.419
 EJE  N15  C20  aromatic  1.353  0.020  1.353
 EJE  C20  C25  aromatic  1.414  0.020  1.414
 EJE  C23  C24  aromatic  1.403  0.020  1.403
 EJE  C25  C24  aromatic  1.361  0.020  1.361
 EJE  C24  F26  single    1.339  0.020  1.339
 EJE  C12  N9   aromatic  1.347  0.020  1.347
 EJE  N9   C13  single    1.447  0.020  1.447
 EJE  C5   H1   single    0.930  0.020  1.080
 EJE  C7   H2   single    0.970  0.020  1.090
 EJE  C7   H3   single    0.970  0.020  1.090
 EJE  C13  H4   single    0.970  0.020  1.090
 EJE  C13  H5   single    0.970  0.020  1.090
 EJE  C13  H6   single    0.970  0.020  1.090
 EJE  C17  H7   single    0.930  0.020  1.080
 EJE  C22  H8   single    0.930  0.020  1.080
 EJE  C12  H9   single    0.930  0.020  1.080
 EJE  C16  H10  single    0.930  0.020  1.080
 EJE  C18  H11  single    0.970  0.020  1.090
 EJE  C18  H12  single    0.970  0.020  1.090
 EJE  C18  H13  single    0.970  0.020  1.090
 EJE  C23  H14  single    0.930  0.020  1.080
 EJE  C25  H15  single    0.930  0.020  1.080
 EJE  C27  H16  single    0.970  0.020  1.090
 EJE  C27  H17  single    0.970  0.020  1.090
 EJE  C27  H18  single    0.970  0.020  1.090
 EJE  C3   H19  single    0.930  0.020  1.080
 EJE  N19  H20  single    0.890  0.020  1.040
 EJE  N19  H21  single    0.890  0.020  1.040

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
 EJE  C3   C4   C7   120.68  3.000
 EJE  C3   C4   C5   118.48  3.000
 EJE  C7   C4   C5   120.83  3.000
 EJE  H1   C5   C6   119.37  3.000
 EJE  H1   C5   C4   119.20  3.000
 EJE  C6   C5   C4   121.42  3.000
 EJE  C18  C6   C1   120.66  3.000
 EJE  C18  C6   C5   120.09  3.000
 EJE  C1   C6   C5   119.25  3.000
 EJE  H3   C7   H2   105.88  3.000
 EJE  H3   C7   N19  113.98  3.000
 EJE  H2   C7   N19  107.69  3.000
 EJE  H3   C7   C4   108.55  3.000
 EJE  H2   C7   C4   108.69  3.000
 EJE  N19  C7   C4   111.77  3.000
 EJE  N11  C8   C1   123.28  3.000
 EJE  N11  C8   C10  109.74  3.000
 EJE  C1   C8   C10  126.98  3.000
 EJE  N9   C10  C14  124.65  3.000
 EJE  N9   C10  C8   105.67  3.000
 EJE  C14  C10  C8   129.65  3.000
 EJE  H7   C17  N15  116.76  3.000
 EJE  H7   C17  C16  119.16  3.000
 EJE  N15  C17  C16  124.07  3.000
 EJE  N15  C20  C25  117.77  3.000
 EJE  C25  C20  C21  119.59  3.000
 EJE  N15  C20  C21  122.63  3.000
 EJE  C14  C21  C22  123.31  3.000
 EJE  C22  C21  C20  118.78  3.000
 EJE  C14  C21  C20  117.87  3.000
 EJE  H8   C22  C23  118.96  3.000
 EJE  H8   C22  C21  119.92  3.000
 EJE  C23  C22  C21  121.09  3.000
 EJE  F26  C24  C25  119.59  3.000
 EJE  F26  C24  C23  117.70  3.000
 EJE  C25  C24  C23  122.70  3.000
 EJE  C2   C1   C8   120.28  3.000
 EJE  C8   C1   C6   119.56  3.000
 EJE  C2   C1   C6   120.16  3.000
 EJE  H9   C12  N9   121.82  3.000
 EJE  H9   C12  N11  125.88  3.000
 EJE  N9   C12  N11  112.30  3.000
 EJE  C16  C14  C21  117.90  3.000
 EJE  C21  C14  C10  122.23  3.000
 EJE  C16  C14  C10  119.85  3.000
 EJE  H10  C16  C14  120.95  3.000
 EJE  H10  C16  C17  119.52  3.000
 EJE  C14  C16  C17  119.52  3.000
 EJE  H13  C18  H12  108.08  3.000
 EJE  H13  C18  H11  107.74  3.000
 EJE  H12  C18  H11  106.64  3.000
 EJE  H13  C18  C6   111.05  3.000
 EJE  H12  C18  C6   111.67  3.000
 EJE  H11  C18  C6   111.46  3.000
 EJE  C3   C2   C27  119.50  3.000
 EJE  C27  C2   C1   121.55  3.000
 EJE  C3   C2   C1   118.96  3.000
 EJE  H14  C23  C24  120.06  3.000
 EJE  H14  C23  C22  121.10  3.000
 EJE  C24  C23  C22  118.84  3.000
 EJE  H15  C25  C24  121.59  3.000
 EJE  H15  C25  C20  119.47  3.000
 EJE  C24  C25  C20  118.94  3.000
 EJE  H18  C27  H17  107.93  3.000
 EJE  H18  C27  H16  106.95  3.000
 EJE  H17  C27  H16  107.20  3.000
 EJE  H18  C27  C2   111.94  3.000
 EJE  H17  C27  C2   111.03  3.000
 EJE  H16  C27  C2   111.55  3.000
 EJE  H19  C3   C2   119.03  3.000
 EJE  H19  C3   C4   119.23  3.000
 EJE  C2   C3   C4   121.74  3.000
 EJE  C12  N11  C8   105.66  3.000
 EJE  C20  N15  C17  117.94  3.000
 EJE  H21  N19  H20  106.02  3.000
 EJE  H21  N19  C7   109.37  3.000
 EJE  H20  N19  C7   109.28  3.000
 EJE  C12  N9   C13  125.76  3.000
 EJE  C13  N9   C10  127.31  3.000
 EJE  C12  N9   C10  106.62  3.000
 EJE  H6   C13  H5   108.74  3.000
 EJE  H6   C13  H4   108.95  3.000
 EJE  H5   C13  H4   108.45  3.000
 EJE  H6   C13  N9   110.34  3.000
 EJE  H5   C13  N9   108.71  3.000
 EJE  H4   C13  N9   111.59  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
 EJE  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 EJE  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 EJE  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 EJE  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 EJE  CONST_05  C8   C1   C6   C5   180.00   0.0  0
 EJE  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 EJE  CONST_07  C3   C2   C1   C6     0.00   0.0  0
 EJE  CONST_10  C3   C2   C1   C8   180.00   0.0  0
 EJE  CONST_11  N9   C12  N11  C8     0.00   0.0  0
 EJE  CONST_14  C12  N9   C10  C8     0.00   0.0  0
 EJE  CONST_16  C12  N11  C8   C10    0.00   0.0  0
 EJE  CONST_17  C17  C16  C14  C10  180.00   0.0  0
 EJE  CONST_18  C22  C21  C14  C10    0.00   0.0  0
 EJE  CONST_19  C20  C21  C14  C10  180.00   0.0  0
 EJE  CONST_20  N11  C12  N9   C10    0.00   0.0  0
 EJE  CONST_21  C21  C14  C16  C17    0.00   0.0  0
 EJE  CONST_22  C21  C20  N15  C17    0.00   0.0  0
 EJE  CONST_23  C25  C20  N15  C17  180.00   0.0  0
 EJE  CONST_24  C16  C14  C21  C20    0.00   0.0  0
 EJE  CONST_25  C23  C22  C21  C20    0.00   0.0  0
 EJE  CONST_26  C16  C17  N15  C20    0.00   0.0  0
 EJE  CONST_27  C23  C24  C25  C20    0.00   0.0  0
 EJE  CONST_29  C24  C23  C22  C21    0.00   0.0  0
 EJE  CONST_30  C24  C25  C20  C21    0.00   0.0  0
 EJE  CONST_31  C16  C14  C21  C22  180.00   0.0  0
 EJE  CONST_32  N15  C20  C21  C22  180.00   0.0  0
 EJE  CONST_33  C25  C20  C21  C22    0.00   0.0  0
 EJE  CONST_34  C25  C24  C23  C22    0.00   0.0  0
 EJE  CONST_35  N15  C20  C25  C24  180.00   0.0  0
 EJE  CONST_36  C12  N11  C8   C1   180.00   0.0  0
 EJE  CONST_37  C14  C10  C8   C1     0.00   0.0  0
 EJE  CONST_38  N9   C10  C8   C1   180.00   0.0  0
 EJE  CONST_39  C14  C10  N9   C12  180.00   0.0  0
 EJE  CONST_40  N11  C8   C10  C14  180.00   0.0  0
 EJE  CONST_41  N15  C17  C16  C14    0.00   0.0  0
 EJE  CONST_42  C23  C22  C21  C14  180.00   0.0  0
 EJE  CONST_43  N15  C20  C21  C14    0.00   0.0  0
 EJE  CONST_44  C25  C20  C21  C14  180.00   0.0  0
 EJE  CONST_47  N9   C10  C8   N11    0.00   0.0  0
 EJE  CONST_48  C27  C2   C3   C4   180.00   0.0  0
 EJE  CONST_49  C18  C6   C5   C4   180.00   0.0  0
 EJE  CONST_50  C7   C4   C5   C6   180.00   0.0  0
 EJE  CONST_51  C27  C2   C1   C6   180.00   0.0  0
 EJE  CONST_52  C2   C3   C4   C7   180.00   0.0  0
 EJE  CONST_53  C27  C2   C1   C8     0.00   0.0  0
 EJE  CONST_54  C18  C6   C1   C8     0.00   0.0  0
 EJE  CONST_55  C13  N9   C10  C8   180.00   0.0  0
 EJE  CONST_56  C14  C10  N9   C13    0.00   0.0  0
 EJE  CONST_57  N11  C12  N9   C13  180.00   0.0  0
 EJE  CONST_58  F26  C24  C25  C20  180.00   0.0  0
 EJE  CONST_59  F26  C24  C23  C22  180.00   0.0  0
 EJE  CONST_60  C2   C1   C6   C18  180.00   0.0  0
 EJE  CONST_61  H19  C3   C4   C5   180.00   0.0  0
 EJE  CONST_62  H9   C12  N11  C8   180.00   0.0  0
 EJE  CONST_63  H10  C16  C14  C10    0.00   0.0  0
 EJE  CONST_64  H8   C22  C21  C20  180.00   0.0  0
 EJE  CONST_65  H7   C17  N15  C20  180.00   0.0  0
 EJE  CONST_66  H14  C23  C22  C21  180.00   0.0  0
 EJE  CONST_67  H15  C25  C20  C21  180.00   0.0  0
 EJE  CONST_68  H1   C5   C6   C1   180.00   0.0  0
 EJE  Var_01    N19  C7   C4   C5   -44.41  30.0  3
 EJE  Var_02    H11  C18  C6   C5   119.61  30.0  2
 EJE  Var_03    H4   C13  N9   C10   70.69  30.0  2
 EJE  Var_04    H16  C27  C2   C1    75.67  30.0  2
 EJE  Var_05    H20  N19  C7   C4   174.32  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
 EJE  plan-1  C8   0.020
 EJE  plan-1  C10  0.020
 EJE  plan-1  C1   0.020
 EJE  plan-1  C12  0.020
 EJE  plan-1  C14  0.020
 EJE  plan-1  N11  0.020
 EJE  plan-1  N9   0.020
 EJE  plan-1  H9   0.020
 EJE  plan-1  C13  0.020
 EJE  plan-2  C4   0.020
 EJE  plan-2  C5   0.020
 EJE  plan-2  C6   0.020
 EJE  plan-2  C7   0.020
 EJE  plan-2  C8   0.020
 EJE  plan-2  C1   0.020
 EJE  plan-2  C18  0.020
 EJE  plan-2  C2   0.020
 EJE  plan-2  C27  0.020
 EJE  plan-2  C3   0.020
 EJE  plan-2  H1   0.020
 EJE  plan-2  H19  0.020
 EJE  plan-3  C10  0.020
 EJE  plan-3  C17  0.020
 EJE  plan-3  C20  0.020
 EJE  plan-3  C21  0.020
 EJE  plan-3  C22  0.020
 EJE  plan-3  C24  0.020
 EJE  plan-3  C14  0.020
 EJE  plan-3  C16  0.020
 EJE  plan-3  C23  0.020
 EJE  plan-3  C25  0.020
 EJE  plan-3  N15  0.020
 EJE  plan-3  H7   0.020
 EJE  plan-3  H8   0.020
 EJE  plan-3  H10  0.020
 EJE  plan-3  H14  0.020
 EJE  plan-3  H15  0.020
 EJE  plan-3  F26  0.020

