# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 10:29:44 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3
#
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
 C52  C52  3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one  ligand  44  29  .  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_C52
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
 C52  C8    C  CR16  0  -0.333  -2.8178  -0.1730   0.7285
 C52  C3    C  CR66  0   0.002  -4.0364   0.4743   0.4614
 C52  C4    C  CR16  0  -0.025  -4.7976   1.1446   1.4466
 C52  N2    N  N     0  -0.443  -5.9203   1.7444   1.1919
 C52  C1    C  CR6   0   0.530  -6.3557   1.7090  -0.1022
 C52  N3    N  NH2   0  -0.821  -7.4993   2.3756  -0.3383
 C52  N1    N  N     0  -0.497  -5.7499   1.1130  -1.1060
 C52  C2    C  CR66  0   0.267  -4.5849   0.4884  -0.8397
 C52  C5    C  CR16  0  -0.311  -3.8760  -0.1756  -1.8638
 C52  C6    C  CR16  0  -0.262  -2.6932  -0.8057  -1.5790
 C52  C7    C  CR6   0   0.046  -2.1410  -0.8198  -0.2763
 C52  C9    C  CR6   0  -0.229  -0.8619  -1.5176  -0.0235
 C52  C10   C  CR6   0   0.550   0.2698  -0.6840   0.3173
 C52  O1    O  O     0  -0.484   0.2347   0.5344   0.4400
 C52  C13   C  CR6   0   0.213  -0.7410  -2.8787  -0.1258
 C52  C14   C  CH3   0  -0.742  -1.9016  -3.7617  -0.4665
 C52  C12   C  CR16  0  -0.430   0.5250  -3.4852   0.0969
 C52  C11   C  CR16  0   0.049   1.5895  -2.7130   0.4046
 C52  N4    N  NR6   0  -0.622   1.4717  -1.3623   0.5071
 C52  C15   C  CR6   0   0.302   2.6260  -0.5917   0.8401
 C52  C16   C  CR16  0  -0.274   3.3273   0.0523  -0.1628
 C52  C20   C  CR16  0  -0.246   3.0429  -0.5183   2.1604
 C52  C19   C  CR16  0  -0.244   4.1798   0.2077   2.4761
 C52  C18   C  CR16  0  -0.277   4.8939   0.8606   1.4813
 C52  C17   C  CR6   0  -0.197   4.4654   0.7807   0.1633
 C52  C21   C  CT    0   1.057   5.2155   1.4545  -0.9438
 C52  F2    F  F     0  -0.313   5.6965   0.5642  -1.8236
 C52  F3    F  F     0  -0.312   4.4280   2.2867  -1.6387
 C52  F1    F  F     0  -0.300   6.2522   2.1694  -0.5023
 C52  H8    H  HCR6  0   0.256  -2.4309  -0.1683   1.7410
 C52  H4    H  HCR6  0   0.277  -4.4434   1.1693   2.4740
 C52  HN3   H  HNH2  0   0.399  -8.0616   2.6813   0.4365
 C52  HN3A  H  HNH2  0   0.397  -7.9485   2.2813  -1.2322
 C52  H5    H  HCR6  0   0.258  -4.2756  -0.1748  -2.8694
 C52  H6    H  HCR6  0   0.261  -2.1572  -1.3060  -2.3765
 C52  H14   H  HCH3  0   0.265  -1.9953  -3.8710  -1.5489
 C52  H14A  H  HCH3  0   0.259  -1.7594  -4.7603  -0.0553
 C52  H14B  H  HCH3  0   0.256  -2.8444  -3.3649  -0.0956
 C52  H12   H  HCR6  0   0.275   0.6447  -4.5565   0.0270
 C52  H11   H  HCR6  0   0.315   2.5748  -3.1190   0.5835
 C52  H16   H  HCR6  0   0.285   2.9847  -0.0285  -1.1870
 C52  H20   H  HCR6  0   0.282   2.4822  -1.0271   2.9338
 C52  H19   H  HCR6  0   0.279   4.5130   0.2684   3.5026
 C52  H18   H  HCR6  0   0.280   5.7793   1.4205   1.7478

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
 C52  C7   C8    aromatic  1.373  0.020  1.373
 C52  C8   C3    aromatic  1.405  0.020  1.405
 C52  C8   H8    single    0.930  0.020  1.080
 C52  C3   C2    aromatic  1.412  0.020  1.412
 C52  C3   C4    aromatic  1.414  0.020  1.414
 C52  C4   N2    aromatic  1.298  0.020  1.298
 C52  C4   H4    single    0.930  0.020  1.080
 C52  N2   C1    aromatic  1.366  0.020  1.366
 C52  N1   C1    aromatic  1.315  0.020  1.315
 C52  C1   N3    single    1.345  0.020  1.345
 C52  N3   HN3   single    0.890  0.020  1.040
 C52  N3   HN3A  single    0.890  0.020  1.040
 C52  C2   N1    aromatic  1.348  0.020  1.348
 C52  C5   C2    aromatic  1.411  0.020  1.411
 C52  C6   C5    aromatic  1.370  0.020  1.370
 C52  C5   H5    single    0.930  0.020  1.080
 C52  C7   C6    aromatic  1.415  0.020  1.415
 C52  C6   H6    single    0.930  0.020  1.080
 C52  C9   C7    single    1.479  0.020  1.479
 C52  C10  C9    single    1.446  0.020  1.446
 C52  C9   C13   double    1.370  0.020  1.370
 C52  N4   C10   single    1.393  0.020  1.393
 C52  O1   C10   double    1.225  0.020  1.225
 C52  C12  C13   single    1.421  0.020  1.421
 C52  C13  C14   single    1.498  0.020  1.498
 C52  C14  H14   single    0.970  0.020  1.090
 C52  C14  H14A  single    0.970  0.020  1.090
 C52  C14  H14B  single    0.970  0.020  1.090
 C52  C11  C12   double    1.351  0.020  1.351
 C52  C12  H12   single    0.930  0.020  1.080
 C52  N4   C11   single    1.360  0.020  1.360
 C52  C11  H11   single    0.930  0.020  1.080
 C52  C15  N4    single    1.427  0.020  1.427
 C52  C16  C15   aromatic  1.383  0.020  1.383
 C52  C20  C15   aromatic  1.387  0.020  1.387
 C52  C17  C16   aromatic  1.390  0.020  1.390
 C52  C16  H16   single    0.930  0.020  1.080
 C52  C19  C20   aromatic  1.385  0.020  1.385
 C52  C20  H20   single    0.930  0.020  1.080
 C52  C18  C19   aromatic  1.388  0.020  1.388
 C52  C19  H19   single    0.930  0.020  1.080
 C52  C18  C17   aromatic  1.388  0.020  1.388
 C52  C18  H18   single    0.930  0.020  1.080
 C52  C21  C17   single    1.497  0.020  1.497
 C52  F2   C21   single    1.341  0.020  1.341
 C52  F3   C21   single    1.340  0.020  1.340
 C52  C21  F1    single    1.334  0.020  1.334

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
 C52  H8    C8   C7    120.63  3.000
 C52  H8    C8   C3    119.01  3.000
 C52  C7    C8   C3    120.35  3.000
 C52  C2    C3   C4    115.36  3.000
 C52  C4    C3   C8    123.55  3.000
 C52  C2    C3   C8    121.09  3.000
 C52  H4    C4   N2    117.18  3.000
 C52  H4    C4   C3    119.60  3.000
 C52  N2    C4   C3    123.22  3.000
 C52  C1    N2   C4    116.72  3.000
 C52  N1    C1   N3    118.85  3.000
 C52  N3    C1   N2    115.13  3.000
 C52  N1    C1   N2    126.01  3.000
 C52  HN3A  N3   HN3   117.67  3.000
 C52  HN3A  N3   C1    119.33  3.000
 C52  HN3   N3   C1    119.43  3.000
 C52  C2    N1   C1    117.21  3.000
 C52  C5    C2   N1    120.57  3.000
 C52  C5    C2   C3    117.96  3.000
 C52  N1    C2   C3    121.47  3.000
 C52  H5    C5   C6    120.82  3.000
 C52  H5    C5   C2    119.24  3.000
 C52  C6    C5   C2    119.94  3.000
 C52  H6    C6   C7    118.69  3.000
 C52  H6    C6   C5    119.11  3.000
 C52  C7    C6   C5    122.20  3.000
 C52  C9    C7   C6    119.97  3.000
 C52  C9    C7   C8    121.57  3.000
 C52  C6    C7   C8    118.46  3.000
 C52  C13   C9   C10   121.40  3.000
 C52  C13   C9   C7    122.16  3.000
 C52  C10   C9   C7    116.43  3.000
 C52  N4    C10  O1    119.69  3.000
 C52  O1    C10  C9    125.06  3.000
 C52  N4    C10  C9    115.25  3.000
 C52  C12   C13  C14   118.31  3.000
 C52  C14   C13  C9    122.29  3.000
 C52  C12   C13  C9    119.39  3.000
 C52  H14B  C14  H14A  108.58  3.000
 C52  H14B  C14  H14   107.46  3.000
 C52  H14A  C14  H14   107.08  3.000
 C52  H14B  C14  C13   112.26  3.000
 C52  H14A  C14  C13   110.70  3.000
 C52  H14   C14  C13   110.55  3.000
 C52  H12   C12  C11   119.64  3.000
 C52  H12   C12  C13   120.78  3.000
 C52  C11   C12  C13   119.59  3.000
 C52  H11   C11  N4    116.08  3.000
 C52  H11   C11  C12   122.80  3.000
 C52  N4    C11  C12   121.12  3.000
 C52  C15   N4   C11   118.94  3.000
 C52  C15   N4   C10   117.82  3.000
 C52  C11   N4   C10   123.24  3.000
 C52  C20   C15  C16   120.90  3.000
 C52  C20   C15  N4    119.60  3.000
 C52  C16   C15  N4    119.49  3.000
 C52  H16   C16  C17   121.33  3.000
 C52  H16   C16  C15   119.38  3.000
 C52  C17   C16  C15   119.28  3.000
 C52  H20   C20  C19   120.58  3.000
 C52  H20   C20  C15   119.99  3.000
 C52  C19   C20  C15   119.44  3.000
 C52  H19   C19  C18   119.72  3.000
 C52  H19   C19  C20   119.92  3.000
 C52  C18   C19  C20   120.36  3.000
 C52  H18   C18  C17   121.11  3.000
 C52  H18   C18  C19   119.24  3.000
 C52  C17   C18  C19   119.65  3.000
 C52  C21   C17  C18   121.43  3.000
 C52  C21   C17  C16   118.19  3.000
 C52  C18   C17  C16   120.37  3.000
 C52  F1    C21  F3    107.19  3.000
 C52  F1    C21  F2    107.10  3.000
 C52  F3    C21  F2    106.44  3.000
 C52  F1    C21  C17   112.68  3.000
 C52  F3    C21  C17   111.63  3.000
 C52  F2    C21  C17   111.46  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
 C52  CONST_01  C5    C6   C7   C8     0.00   0.0  0
 C52  CONST_02  N1    C2   C3   C8   180.00   0.0  0
 C52  CONST_03  C5    C2   C3   C8     0.00   0.0  0
 C52  CONST_04  N2    C4   C3   C8   180.00   0.0  0
 C52  CONST_05  C6    C7   C8   C3     0.00   0.0  0
 C52  CONST_06  C1    N1   C2   C3     0.00   0.0  0
 C52  CONST_07  C6    C5   C2   C3     0.00   0.0  0
 C52  CONST_08  C1    N2   C4   C3     0.00   0.0  0
 C52  CONST_09  C7    C8   C3   C4   180.00   0.0  0
 C52  CONST_10  N1    C2   C3   C4     0.00   0.0  0
 C52  CONST_11  C5    C2   C3   C4   180.00   0.0  0
 C52  CONST_12  N1    C1   N2   C4     0.00   0.0  0
 C52  CONST_13  C2    C3   C4   N2     0.00   0.0  0
 C52  CONST_14  C2    N1   C1   N2     0.00   0.0  0
 C52  CONST_15  C5    C2   N1   C1   180.00   0.0  0
 C52  CONST_16  C6    C5   C2   N1   180.00   0.0  0
 C52  CONST_17  C7    C8   C3   C2     0.00   0.0  0
 C52  CONST_18  C7    C6   C5   C2     0.00   0.0  0
 C52  CONST_19  C18   C17  C16  C15    0.00   0.0  0
 C52  CONST_20  C18   C19  C20  C15    0.00   0.0  0
 C52  CONST_21  C19   C20  C15  C16    0.00   0.0  0
 C52  CONST_22  C19   C18  C17  C16    0.00   0.0  0
 C52  CONST_23  C17   C16  C15  C20    0.00   0.0  0
 C52  CONST_24  C17   C18  C19  C20    0.00   0.0  0
 C52  CONST_25  C9    C7   C8   C3   180.00   0.0  0
 C52  CONST_26  C9    C7   C6   C5   180.00   0.0  0
 C52  CONST_27  C17   C16  C15  N4   180.00   0.0  0
 C52  CONST_28  C19   C20  C15  N4   180.00   0.0  0
 C52  CONST_29  C11   N4   C10  C9     0.00   0.0  0
 C52  CONST_30  C15   N4   C10  C9   180.00   0.0  0
 C52  CONST_31  N3    C1   N2   C4   180.00   0.0  0
 C52  CONST_32  C2    N1   C1   N3   180.00   0.0  0
 C52  CONST_33  C21   C17  C16  C15  180.00   0.0  0
 C52  CONST_34  C21   C17  C18  C19  180.00   0.0  0
 C52  CONST_35  C11   N4   C10  O1   180.00   0.0  0
 C52  CONST_36  C15   N4   C10  O1     0.00   0.0  0
 C52  CONST_37  H6    C6   C7   C8   180.00   0.0  0
 C52  CONST_38  H4    C4   C3   C8     0.00   0.0  0
 C52  CONST_39  H5    C5   C2   C3   180.00   0.0  0
 C52  CONST_40  H8    C8   C3   C4     0.00   0.0  0
 C52  CONST_41  H16   C16  C15  N4     0.00   0.0  0
 C52  CONST_42  H20   C20  C15  N4     0.00   0.0  0
 C52  CONST_43  H19   C19  C20  C15  180.00   0.0  0
 C52  CONST_44  H18   C18  C17  C16  180.00   0.0  0
 C52  CONST_45  HN3   N3   C1   N2     0.00   0.0  0
 C52  CONST_46  HN3A  N3   C1   N2   180.00   0.0  0
 C52  Var_01    C10   C9   C7   C8   -67.56  30.0  3
 C52  Var_02    C16   C15  N4   C10  -81.21  30.0  2
 C52  Var_03    F2    C21  C17  C16  -62.32  30.0  2
 C52  Var_04    H14   C14  C13  C9    88.42  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
 C52  plan-1  C7    0.020
 C52  plan-1  C9    0.020
 C52  plan-1  C10   0.020
 C52  plan-1  O1    0.020
 C52  plan-1  C13   0.020
 C52  plan-1  C14   0.020
 C52  plan-1  C12   0.020
 C52  plan-1  C11   0.020
 C52  plan-1  N4    0.020
 C52  plan-1  C15   0.020
 C52  plan-1  H12   0.020
 C52  plan-1  H11   0.020
 C52  plan-2  N4    0.020
 C52  plan-2  C15   0.020
 C52  plan-2  C16   0.020
 C52  plan-2  C20   0.020
 C52  plan-2  C19   0.020
 C52  plan-2  C18   0.020
 C52  plan-2  C17   0.020
 C52  plan-2  C21   0.020
 C52  plan-2  H16   0.020
 C52  plan-2  H20   0.020
 C52  plan-2  H19   0.020
 C52  plan-2  H18   0.020
 C52  plan-3  C8    0.020
 C52  plan-3  C3    0.020
 C52  plan-3  C4    0.020
 C52  plan-3  N2    0.020
 C52  plan-3  C1    0.020
 C52  plan-3  N3    0.020
 C52  plan-3  N1    0.020
 C52  plan-3  C2    0.020
 C52  plan-3  C5    0.020
 C52  plan-3  C6    0.020
 C52  plan-3  C7    0.020
 C52  plan-3  C9    0.020
 C52  plan-3  H8    0.020
 C52  plan-3  H4    0.020
 C52  plan-3  H5    0.020
 C52  plan-3  H6    0.020
 C52  plan-4  C1    0.020
 C52  plan-4  N3    0.020
 C52  plan-4  HN3   0.020
 C52  plan-4  HN3A  0.020

