# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:13:43 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
#
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
 242  242  3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide  ligand  48  31  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_242
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
 242  C4    C  CR16  0  -0.024   4.1112  -1.0274    2.7226
 242  C2    C  CR66  0   0.006   3.1397  -0.6942    1.7514
 242  C3    C  CR66  0   0.269   2.7585   0.6641    1.7190
 242  N2    N  N     0  -0.498   3.2939   1.5674    2.5627
 242  C1    C  CR6   0   0.535   4.1888   1.1291    3.4232
 242  N3    N  N     0  -0.444   4.6280  -0.1591    3.5379
 242  C8    C  CR16  0  -0.349   2.5690  -1.6290    0.8690
 242  C9    C  CR6   0   0.024   1.6195  -1.2352   -0.0422
 242  C10   C  CR16  0  -0.269   1.2440   0.1305   -0.0779
 242  C11   C  CR16  0  -0.310   1.7898   1.0573    0.7682
 242  N15   N  NH2   0  -0.822   4.7530   2.0018    4.2717
 242  C16   C  CR6   0   0.067   1.0195  -2.2038   -0.9881
 242  C17   C  CR16  0  -0.307   1.8484  -2.8856   -1.8709
 242  C18   C  CR6   0  -0.041   1.3372  -3.7899   -2.7973
 242  C19   C  CR16  0  -0.289  -0.0320  -4.0354   -2.8088
 242  C20   C  CR16  0  -0.282  -0.8589  -3.3804   -1.9109
 242  C21   C  CR6   0   0.073  -0.3620  -2.4561   -0.9969
 242  C25   C  CH3   0  -0.744  -1.2959  -1.7838   -0.0343
 242  C29   C  C     0   0.528   2.2934  -4.4853   -3.7060
 242  O30   O  O     0  -0.456   3.4454  -4.7002   -3.3733
 242  N31   N  NH1   0  -0.765   1.7745  -4.8353   -4.9133
 242  C32   C  CR6   0   0.415   2.3713  -5.5480   -5.9538
 242  C33   C  CR16  0  -0.388   1.6270  -5.6763   -7.1253
 242  C34   C  CR6   0  -0.172   2.1317  -6.3767   -8.2107
 242  C35   C  CR16  0  -0.305   3.3862  -6.9662   -8.1493
 242  C36   C  CR16  0  -0.230   4.1211  -6.8387   -6.9804
 242  C37   C  CR16  0  -0.306   3.6349  -6.1404   -5.8869
 242  C5    C  CT    0   1.053   1.2780  -6.4840   -9.4360
 242  F3    F  F     0  -0.301   1.8947  -7.1102  -10.4414
 242  F1    F  F     0  -0.315   0.1431  -7.1559   -9.1887
 242  F2    F  F     0  -0.314   0.9113  -5.2775   -9.8917
 242  H4    H  HCR6  0   0.277   4.4558  -2.0548    2.8068
 242  H8    H  HCR6  0   0.262   2.8809  -2.6661    0.9248
 242  H10   H  HCR6  0   0.265   0.5128   0.4533   -0.8088
 242  H11   H  HCR6  0   0.260   1.4915   2.0964    0.7185
 242  H151  H  HNH2  0   0.401   5.3589   1.6732    5.0019
 242  H152  H  HNH2  0   0.399   4.4242   2.9500    4.3130
 242  H17   H  HCR6  0   0.258   2.9127  -2.6864   -1.8509
 242  H19   H  HCR6  0   0.264  -0.4701  -4.7615   -3.4827
 242  H20   H  HCR6  0   0.260  -1.9182  -3.6051   -1.9127
 242  H251  H  HCH3  0   0.250  -0.9096  -1.8103    0.9854
 242  H252  H  HCH3  0   0.255  -1.4528  -0.7345   -0.2894
 242  H253  H  HCH3  0   0.256  -2.2715  -2.2675   -0.0392
 242  HN31  H  HNH1  0   0.425   0.8545  -4.4790   -5.1241
 242  H33   H  HCR6  0   0.289   0.6455  -5.2191   -7.1771
 242  H35   H  HCR6  0   0.272   3.7952  -7.5177   -8.9835
 242  H36   H  HCR6  0   0.272   5.0996  -7.2949   -6.9149
 242  H37   H  HCR6  0   0.291   4.2394  -6.0648   -4.9989

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
 242  C4   N3    aromatic  1.298  0.020  1.298
 242  C4   C2    aromatic  1.414  0.020  1.414
 242  C4   H4    single    0.930  0.020  1.080
 242  C2   C8    aromatic  1.406  0.020  1.406
 242  C2   C3    aromatic  1.411  0.020  1.411
 242  C3   N2    aromatic  1.347  0.020  1.347
 242  C3   C11   aromatic  1.413  0.020  1.413
 242  N2   C1    aromatic  1.317  0.020  1.317
 242  C1   N3    aromatic  1.366  0.020  1.366
 242  C1   N15   single    1.342  0.020  1.342
 242  C8   C9    aromatic  1.374  0.020  1.374
 242  C8   H8    single    0.930  0.020  1.080
 242  C9   C16   single    1.481  0.020  1.481
 242  C9   C10   aromatic  1.417  0.020  1.417
 242  C10  C11   aromatic  1.368  0.020  1.368
 242  C10  H10   single    0.930  0.020  1.080
 242  C11  H11   single    0.930  0.020  1.080
 242  N15  H151  single    0.860  0.020  1.020
 242  N15  H152  single    0.860  0.020  1.020
 242  C16  C21   aromatic  1.404  0.020  1.404
 242  C16  C17   aromatic  1.390  0.020  1.390
 242  C17  C18   aromatic  1.392  0.020  1.392
 242  C17  H17   single    0.930  0.020  1.080
 242  C18  C19   aromatic  1.391  0.020  1.391
 242  C18  C29   single    1.491  0.020  1.491
 242  C19  C20   aromatic  1.385  0.020  1.385
 242  C19  H19   single    0.930  0.020  1.080
 242  C20  C21   aromatic  1.392  0.020  1.392
 242  C20  H20   single    0.930  0.020  1.080
 242  C21  C25   single    1.500  0.020  1.500
 242  C25  H251  single    0.970  0.020  1.090
 242  C25  H252  single    0.970  0.020  1.090
 242  C25  H253  single    0.970  0.020  1.090
 242  C29  N31   single    1.360  0.020  1.360
 242  C29  O30   double    1.218  0.020  1.218
 242  N31  C32   single    1.395  0.020  1.395
 242  N31  HN31  single    0.860  0.020  1.020
 242  C32  C37   aromatic  1.397  0.020  1.397
 242  C32  C33   aromatic  1.394  0.020  1.394
 242  C33  C34   aromatic  1.387  0.020  1.387
 242  C33  H33   single    0.930  0.020  1.080
 242  C34  C35   aromatic  1.388  0.020  1.388
 242  C34  C5    single    1.497  0.020  1.497
 242  C35  C36   aromatic  1.387  0.020  1.387
 242  C35  H35   single    0.930  0.020  1.080
 242  C36  C37   aromatic  1.386  0.020  1.386
 242  C36  H36   single    0.930  0.020  1.080
 242  C37  H37   single    0.930  0.020  1.080
 242  C5   F1    single    1.342  0.020  1.342
 242  C5   F2    single    1.341  0.020  1.341
 242  C5   F3    single    1.335  0.020  1.335

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
 242  H4    C4   N3    117.21  3.000
 242  H4    C4   C2    119.60  3.000
 242  N3    C4   C2    123.19  3.000
 242  C8    C2   C3    121.05  3.000
 242  C3    C2   C4    115.36  3.000
 242  C8    C2   C4    123.59  3.000
 242  C11   C3   N2    120.49  3.000
 242  C11   C3   C2    117.93  3.000
 242  N2    C3   C2    121.58  3.000
 242  C1    N2   C3    117.15  3.000
 242  N15   C1   N3    115.16  3.000
 242  N15   C1   N2    118.86  3.000
 242  N3    C1   N2    125.97  3.000
 242  C1    N3   C4    116.75  3.000
 242  H8    C8   C9    120.47  3.000
 242  H8    C8   C2    119.12  3.000
 242  C9    C8   C2    120.41  3.000
 242  C16   C9   C10   120.47  3.000
 242  C10   C9   C8    118.44  3.000
 242  C16   C9   C8    121.08  3.000
 242  H10   C10  C11   118.98  3.000
 242  H10   C10  C9    118.90  3.000
 242  C11   C10  C9    122.11  3.000
 242  H11   C11  C10   120.79  3.000
 242  H11   C11  C3    119.14  3.000
 242  C10   C11  C3    120.06  3.000
 242  H152  N15  H151  118.47  3.000
 242  H152  N15  C1    120.16  3.000
 242  H151  N15  C1    120.05  3.000
 242  C21   C16  C17   119.64  3.000
 242  C17   C16  C9    119.01  3.000
 242  C21   C16  C9    121.34  3.000
 242  H17   C17  C18   119.52  3.000
 242  H17   C17  C16   118.96  3.000
 242  C18   C17  C16   121.50  3.000
 242  C29   C18  C19   122.95  3.000
 242  C29   C18  C17   118.23  3.000
 242  C19   C18  C17   118.80  3.000
 242  H19   C19  C20   118.60  3.000
 242  H19   C19  C18   121.44  3.000
 242  C20   C19  C18   119.92  3.000
 242  H20   C20  C21   119.23  3.000
 242  H20   C20  C19   118.99  3.000
 242  C21   C20  C19   121.78  3.000
 242  C25   C21  C20   119.79  3.000
 242  C25   C21  C16   121.86  3.000
 242  C20   C21  C16   118.34  3.000
 242  H253  C25  H252  107.29  3.000
 242  H253  C25  H251  108.11  3.000
 242  H252  C25  H251  107.03  3.000
 242  H253  C25  C21   110.84  3.000
 242  H252  C25  C21   111.74  3.000
 242  H251  C25  C21   111.62  3.000
 242  N31   C29  O30   123.91  3.000
 242  O30   C29  C18   121.48  3.000
 242  N31   C29  C18   114.60  3.000
 242  HN31  N31  C32   114.50  3.000
 242  HN31  N31  C29   116.27  3.000
 242  C32   N31  C29   129.07  3.000
 242  C37   C32  C33   118.95  3.000
 242  C33   C32  N31   116.45  3.000
 242  C37   C32  N31   124.59  3.000
 242  H33   C33  C34   120.34  3.000
 242  H33   C33  C32   119.00  3.000
 242  C34   C33  C32   120.66  3.000
 242  C5    C34  C35   121.42  3.000
 242  C5    C34  C33   117.98  3.000
 242  C35   C34  C33   120.59  3.000
 242  H35   C35  C36   119.81  3.000
 242  H35   C35  C34   121.66  3.000
 242  C36   C35  C34   118.52  3.000
 242  H36   C36  C37   118.83  3.000
 242  H36   C36  C35   119.46  3.000
 242  C37   C36  C35   121.71  3.000
 242  H37   C37  C36   119.29  3.000
 242  H37   C37  C32   121.15  3.000
 242  C36   C37  C32   119.56  3.000
 242  F2    C5   F1    106.37  3.000
 242  F2    C5   F3    107.00  3.000
 242  F1    C5   F3    107.13  3.000
 242  F3    C5   C34   112.73  3.000
 242  F2    C5   C34   111.69  3.000
 242  F1    C5   C34   111.55  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
 242  CONST_01  N2    C1   N3   C4      0.00   0.0  0
 242  CONST_02  C9    C8   C2   C4    180.00   0.0  0
 242  CONST_03  N2    C3   C2   C4      0.00   0.0  0
 242  CONST_04  C11   C3   C2   C4    180.00   0.0  0
 242  CONST_05  C1    N3   C4   C2      0.00   0.0  0
 242  CONST_06  C16   C9   C8   C2    180.00   0.0  0
 242  CONST_07  C10   C9   C8   C2      0.00   0.0  0
 242  CONST_08  C1    N2   C3   C2      0.00   0.0  0
 242  CONST_09  C10   C11  C3   C2      0.00   0.0  0
 242  CONST_10  N3    C4   C2   C3      0.00   0.0  0
 242  CONST_11  C9    C8   C2   C3      0.00   0.0  0
 242  CONST_12  N3    C1   N2   C3      0.00   0.0  0
 242  CONST_13  C9    C10  C11  C3      0.00   0.0  0
 242  CONST_14  C8    C2   C3   N2    180.00   0.0  0
 242  CONST_15  C10   C11  C3   N2    180.00   0.0  0
 242  CONST_16  C11   C3   N2   C1    180.00   0.0  0
 242  CONST_17  C8    C2   C4   N3    180.00   0.0  0
 242  CONST_18  C11   C3   C2   C8      0.00   0.0  0
 242  CONST_21  C11   C10  C9   C8      0.00   0.0  0
 242  CONST_22  C20   C21  C16  C9    180.00   0.0  0
 242  CONST_23  C18   C17  C16  C9    180.00   0.0  0
 242  CONST_26  C16   C9   C10  C11   180.00   0.0  0
 242  CONST_27  C19   C20  C21  C16     0.00   0.0  0
 242  CONST_28  C19   C18  C17  C16     0.00   0.0  0
 242  CONST_29  C20   C21  C16  C17     0.00   0.0  0
 242  CONST_30  C20   C19  C18  C17     0.00   0.0  0
 242  CONST_31  C21   C16  C17  C18     0.00   0.0  0
 242  CONST_32  C21   C20  C19  C18     0.00   0.0  0
 242  CONST_33  C35   C36  C37  C32     0.00   0.0  0
 242  CONST_34  C35   C34  C33  C32     0.00   0.0  0
 242  CONST_35  C36   C37  C32  C33     0.00   0.0  0
 242  CONST_36  C36   C35  C34  C33     0.00   0.0  0
 242  CONST_37  C37   C32  C33  C34     0.00   0.0  0
 242  CONST_38  C37   C36  C35  C34     0.00   0.0  0
 242  CONST_39  N15   C1   N3   C4    180.00   0.0  0
 242  CONST_40  N15   C1   N2   C3    180.00   0.0  0
 242  CONST_41  C25   C21  C16  C9      0.00   0.0  0
 242  CONST_42  C29   C18  C17  C16   180.00   0.0  0
 242  CONST_43  C25   C21  C16  C17   180.00   0.0  0
 242  CONST_44  C25   C21  C20  C19   180.00   0.0  0
 242  CONST_45  C29   C18  C19  C20   180.00   0.0  0
 242  CONST_46  C36   C37  C32  N31   180.00   0.0  0
 242  CONST_47  C34   C33  C32  N31   180.00   0.0  0
 242  CONST_48  C5    C34  C33  C32   180.00   0.0  0
 242  CONST_49  C5    C34  C35  C36   180.00   0.0  0
 242  CONST_50  H8    C8   C2   C4      0.00   0.0  0
 242  CONST_51  H11   C11  C3   C2    180.00   0.0  0
 242  CONST_52  H4    C4   C2   C3    180.00   0.0  0
 242  CONST_53  H10   C10  C11  C3    180.00   0.0  0
 242  CONST_54  H17   C17  C16  C9      0.00   0.0  0
 242  CONST_55  H20   C20  C21  C16   180.00   0.0  0
 242  CONST_56  H19   C19  C18  C17   180.00   0.0  0
 242  CONST_57  H36   C36  C37  C32   180.00   0.0  0
 242  CONST_58  H37   C37  C32  C33   180.00   0.0  0
 242  CONST_59  H35   C35  C34  C33   180.00   0.0  0
 242  CONST_60  H33   C33  C34  C35   180.00   0.0  0
 242  CONST_61  C32   N31  C29  C18   180.00   0.0  0
 242  CONST_62  C37   C32  N31  C29     0.00   0.0  0
 242  CONST_63  C33   C32  N31  C29   180.00   0.0  0
 242  CONST_64  H151  N15  C1   N2    180.00   0.0  0
 242  CONST_65  H152  N15  C1   N2      0.00   0.0  0
 242  CONST_66  HN31  N31  C32  C33     0.00   0.0  0
 242  CONST_67  C32   N31  C29  O30     0.00   0.0  0
 242  Var_01    N31   C29  C18  C17  -151.11  30.0  2
 242  Var_02    F1    C5   C34  C33   -63.11  30.0  2
 242  Var_03    H251  C25  C21  C16   -46.41  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
 242  plan-1  C9    0.020
 242  plan-1  C16   0.020
 242  plan-1  C17   0.020
 242  plan-1  C18   0.020
 242  plan-1  C19   0.020
 242  plan-1  C20   0.020
 242  plan-1  C21   0.020
 242  plan-1  C25   0.020
 242  plan-1  C29   0.020
 242  plan-1  H17   0.020
 242  plan-1  H19   0.020
 242  plan-1  H20   0.020
 242  plan-2  N31   0.020
 242  plan-2  C32   0.020
 242  plan-2  C33   0.020
 242  plan-2  C34   0.020
 242  plan-2  C35   0.020
 242  plan-2  C36   0.020
 242  plan-2  C37   0.020
 242  plan-2  C5    0.020
 242  plan-2  H33   0.020
 242  plan-2  H35   0.020
 242  plan-2  H36   0.020
 242  plan-2  H37   0.020
 242  plan-3  C4    0.020
 242  plan-3  C2    0.020
 242  plan-3  C3    0.020
 242  plan-3  N2    0.020
 242  plan-3  C1    0.020
 242  plan-3  N3    0.020
 242  plan-3  C8    0.020
 242  plan-3  C9    0.020
 242  plan-3  C10   0.020
 242  plan-3  C11   0.020
 242  plan-3  N15   0.020
 242  plan-3  C16   0.020
 242  plan-3  H4    0.020
 242  plan-3  H8    0.020
 242  plan-3  H10   0.020
 242  plan-3  H11   0.020
 242  plan-4  C18   0.020
 242  plan-4  C29   0.020
 242  plan-4  O30   0.020
 242  plan-4  N31   0.020
 242  plan-4  C32   0.020
 242  plan-4  HN31  0.020
 242  plan-5  C1    0.020
 242  plan-5  N15   0.020
 242  plan-5  H151  0.020
 242  plan-5  H152  0.020

