# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:39:22 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 JQF  JQF  3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide  ligand  43  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JQF
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
 JQF  O     O  O     0  -0.462   4.4356  -1.5643  -0.3218
 JQF  C4    C  C     0   0.553   4.5840  -0.3580  -0.3854
 JQF  C3    C  CH2   0  -0.570   5.9430   0.2807  -0.5644
 JQF  C1    C  CH1   0  -0.237   7.0389  -0.3846   0.2682
 JQF  C     C  CH3   0  -0.653   8.4031   0.1599  -0.1402
 JQF  C2    C  CH3   0  -0.655   6.7970  -0.1847   1.7608
 JQF  N     N  NH1   0  -0.746   3.5510   0.5298  -0.3346
 JQF  C5    C  CR6   0   0.380   2.1828   0.2905  -0.2662
 JQF  C6    C  CR16  0  -0.335   1.3453   1.4127  -0.2950
 JQF  C7    C  CR16  0  -0.260  -0.0242   1.2766  -0.2425
 JQF  C10   C  CR16  0  -0.302   1.6021  -0.9761  -0.1712
 JQF  C9    C  CR16  0  -0.286   0.2230  -1.0998  -0.1300
 JQF  C8    C  CR6   0   0.004  -0.6132   0.0128  -0.1717
 JQF  C11   C  CR6   0   0.488  -2.0783  -0.0983  -0.1343
 JQF  N2    N  NR16  0  -0.727  -2.6336  -1.2686  -0.5677
 JQF  C18   C  CR6   0   0.538  -3.9851  -1.5351  -0.5846
 JQF  O1    O  O     0  -0.451  -4.4104  -2.6035  -0.9852
 JQF  N1    N  N     0  -0.475  -2.7854   0.8911   0.2898
 JQF  C12   C  CR66  0   0.265  -4.1503   0.7529   0.3064
 JQF  C17   C  CR66  0  -0.107  -4.7956  -0.4256  -0.1018
 JQF  C13   C  CR16  0  -0.324  -4.9308   1.8274   0.7578
 JQF  C14   C  CR16  0  -0.237  -6.3034   1.7190   0.7949
 JQF  C15   C  CR16  0  -0.261  -6.9405   0.5412   0.3866
 JQF  C16   C  CR16  0  -0.277  -6.1890  -0.5236  -0.0599
 JQF  H31C  H  HCH2  0   0.282   6.1861   0.1962  -1.6297
 JQF  H32C  H  HCH2  0   0.252   5.9098   1.3516  -0.3437
 JQF  H     H  HNH1  0   0.419   3.8056   1.5040  -0.3978
 JQF  H1    H  HCH1  0   0.230   7.0244  -1.4568   0.0529
 JQF  HC1   H  HCH3  0   0.216   8.4752   1.2327   0.0541
 JQF  HC2   H  HCH3  0   0.231   9.2023  -0.3305   0.4171
 JQF  HC3   H  HCH3  0   0.228   8.5923   0.0017  -1.2032
 JQF  H21C  H  HCH3  0   0.230   5.8430  -0.6052   2.0828
 JQF  H22C  H  HCH3  0   0.231   7.5792  -0.6648   2.3506
 JQF  H23C  H  HCH3  0   0.216   6.7963   0.8780   2.0158
 JQF  H6    H  HCR6  0   0.278   1.7769   2.4038  -0.3692
 JQF  H10   H  HCR6  0   0.290   2.2096  -1.8639  -0.1260
 JQF  H7    H  HCR6  0   0.266  -0.6490   2.1586  -0.2712
 JQF  H9    H  HCR6  0   0.263  -0.1813  -2.1002  -0.0354
 JQF  H2    H  HNR6  0   0.431  -2.0350  -1.9916  -0.9458
 JQF  H13   H  HCR6  0   0.266  -4.4351   2.7349   1.0765
 JQF  H16   H  HCR6  0   0.269  -6.6704  -1.4373  -0.3820
 JQF  H14   H  HCR6  0   0.269  -6.8954   2.5549   1.1444
 JQF  H15   H  HCR6  0   0.266  -8.0190   0.4693   0.4217

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
 JQF  O    C4    double    1.217  0.020  1.217
 JQF  C4   C3    single    1.512  0.020  1.512
 JQF  C4   N     single    1.363  0.020  1.363
 JQF  C3   C1    single    1.529  0.020  1.529
 JQF  C1   C     single    1.525  0.020  1.525
 JQF  C1   C2    single    1.525  0.020  1.525
 JQF  N    C5    single    1.391  0.020  1.391
 JQF  C5   C6    aromatic  1.401  0.020  1.401
 JQF  C5   C10   aromatic  1.397  0.020  1.397
 JQF  C6   C7    aromatic  1.377  0.020  1.377
 JQF  C7   C8    aromatic  1.396  0.020  1.396
 JQF  C10  C9    aromatic  1.385  0.020  1.385
 JQF  C9   C8    aromatic  1.392  0.020  1.392
 JQF  C8   C11   single    1.470  0.020  1.470
 JQF  C11  N2    single    1.366  0.020  1.366
 JQF  C11  N1    double    1.288  0.020  1.288
 JQF  N2   C18   single    1.378  0.020  1.378
 JQF  C18  O1    double    1.218  0.020  1.218
 JQF  C18  C17   single    1.456  0.020  1.456
 JQF  N1   C12   single    1.372  0.020  1.372
 JQF  C12  C17   aromatic  1.404  0.020  1.404
 JQF  C12  C13   aromatic  1.403  0.020  1.403
 JQF  C17  C16   aromatic  1.397  0.020  1.397
 JQF  C13  C14   aromatic  1.377  0.020  1.377
 JQF  C14  C15   aromatic  1.400  0.020  1.400
 JQF  C15  C16   aromatic  1.378  0.020  1.378
 JQF  C3   H31C  single    0.970  0.020  1.090
 JQF  C3   H32C  single    0.970  0.020  1.090
 JQF  N    H     single    0.860  0.020  1.020
 JQF  C1   H1    single    0.970  0.020  1.090
 JQF  C    HC1   single    0.970  0.020  1.090
 JQF  C    HC2   single    0.970  0.020  1.090
 JQF  C    HC3   single    0.970  0.020  1.090
 JQF  C2   H21C  single    0.970  0.020  1.090
 JQF  C2   H22C  single    0.970  0.020  1.090
 JQF  C2   H23C  single    0.970  0.020  1.090
 JQF  C6   H6    single    0.930  0.020  1.080
 JQF  C10  H10   single    0.930  0.020  1.080
 JQF  C7   H7    single    0.930  0.020  1.080
 JQF  C9   H9    single    0.930  0.020  1.080
 JQF  N2   H2    single    0.860  0.020  1.020
 JQF  C13  H13   single    0.930  0.020  1.080
 JQF  C16  H16   single    0.930  0.020  1.080
 JQF  C14  H14   single    0.930  0.020  1.080
 JQF  C15  H15   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
 JQF  N     C4   C3    114.23  3.000
 JQF  N     C4   O     123.45  3.000
 JQF  C3    C4   O     122.31  3.000
 JQF  H32C  C3   H31C  106.16  3.000
 JQF  H32C  C3   C1    109.75  3.000
 JQF  H31C  C3   C1    109.68  3.000
 JQF  H32C  C3   C4    111.25  3.000
 JQF  H31C  C3   C4    106.38  3.000
 JQF  C1    C3   C4    113.32  3.000
 JQF  H1    C1   C2    108.60  3.000
 JQF  H1    C1   C     108.01  3.000
 JQF  C2    C1   C     110.93  3.000
 JQF  H1    C1   C3    108.05  3.000
 JQF  C2    C1   C3    111.24  3.000
 JQF  C     C1   C3    109.88  3.000
 JQF  HC3   C    HC2   107.78  3.000
 JQF  HC3   C    HC1   107.70  3.000
 JQF  HC2   C    HC1   107.59  3.000
 JQF  HC3   C    C1    111.37  3.000
 JQF  HC2   C    C1    110.99  3.000
 JQF  HC1   C    C1    111.23  3.000
 JQF  H23C  C2   H22C  107.59  3.000
 JQF  H23C  C2   H21C  107.78  3.000
 JQF  H22C  C2   H21C  107.32  3.000
 JQF  H23C  C2   C1    110.85  3.000
 JQF  H22C  C2   C1    110.96  3.000
 JQF  H21C  C2   C1    112.15  3.000
 JQF  H     N    C5    114.68  3.000
 JQF  H     N    C4    115.81  3.000
 JQF  C5    N    C4    129.45  3.000
 JQF  C10   C5   C6    118.65  3.000
 JQF  C10   C5   N     124.64  3.000
 JQF  C6    C5   N     116.71  3.000
 JQF  H6    C6   C7    119.28  3.000
 JQF  H6    C6   C5    119.74  3.000
 JQF  C7    C6   C5    120.98  3.000
 JQF  H7    C7   C8    119.74  3.000
 JQF  H7    C7   C6    119.53  3.000
 JQF  C8    C7   C6    120.72  3.000
 JQF  H10   C10  C9    119.13  3.000
 JQF  H10   C10  C5    121.07  3.000
 JQF  C9    C10  C5    119.80  3.000
 JQF  H9    C9   C8    121.10  3.000
 JQF  H9    C9   C10   117.17  3.000
 JQF  C8    C9   C10   121.71  3.000
 JQF  C11   C8   C9    122.52  3.000
 JQF  C11   C8   C7    119.35  3.000
 JQF  C9    C8   C7    118.13  3.000
 JQF  N1    C11  N2    122.65  3.000
 JQF  N1    C11  C8    119.84  3.000
 JQF  N2    C11  C8    117.51  3.000
 JQF  H2    N2   C18   115.95  3.000
 JQF  H2    N2   C11   119.35  3.000
 JQF  C18   N2   C11   124.64  3.000
 JQF  C17   C18  O1    125.67  3.000
 JQF  C17   C18  N2    113.24  3.000
 JQF  O1    C18  N2    121.09  3.000
 JQF  C12   N1   C11   118.21  3.000
 JQF  C13   C12  C17   118.73  3.000
 JQF  C13   C12  N1    118.70  3.000
 JQF  C17   C12  N1    122.56  3.000
 JQF  C16   C17  C12   120.55  3.000
 JQF  C16   C17  C18   120.76  3.000
 JQF  C12   C17  C18   118.68  3.000
 JQF  H13   C13  C14   120.97  3.000
 JQF  H13   C13  C12   118.84  3.000
 JQF  C14   C13  C12   120.20  3.000
 JQF  H14   C14  C15   119.68  3.000
 JQF  H14   C14  C13   119.54  3.000
 JQF  C15   C14  C13   120.78  3.000
 JQF  H15   C15  C16   120.20  3.000
 JQF  H15   C15  C14   120.02  3.000
 JQF  C16   C15  C14   119.78  3.000
 JQF  H16   C16  C15   120.44  3.000
 JQF  H16   C16  C17   119.60  3.000
 JQF  C15   C16  C17   119.96  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
 JQF  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 JQF  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 JQF  CONST_03  C9    C10  C5   C6     0.00   0.0  0
 JQF  CONST_04  C9    C8   C7   C6     0.00   0.0  0
 JQF  CONST_05  C10   C5   C6   C7     0.00   0.0  0
 JQF  CONST_06  C10   C9   C8   C7     0.00   0.0  0
 JQF  CONST_07  C15   C16  C17  C12    0.00   0.0  0
 JQF  CONST_08  C15   C14  C13  C12    0.00   0.0  0
 JQF  CONST_09  C14   C13  C12  C17    0.00   0.0  0
 JQF  CONST_10  C14   C15  C16  C17    0.00   0.0  0
 JQF  CONST_11  C16   C17  C12  C13    0.00   0.0  0
 JQF  CONST_12  C16   C15  C14  C13    0.00   0.0  0
 JQF  CONST_13  C11   C8   C7   C6   180.00   0.0  0
 JQF  CONST_14  C11   C8   C9   C10  180.00   0.0  0
 JQF  CONST_15  C18   N2   C11  C8   180.00   0.0  0
 JQF  CONST_16  C12   N1   C11  C8   180.00   0.0  0
 JQF  CONST_17  C17   C18  N2   C11    0.00   0.0  0
 JQF  CONST_18  C12   N1   C11  N2     0.00   0.0  0
 JQF  CONST_19  N1    C11  N2   C18    0.00   0.0  0
 JQF  CONST_20  C7    C6   C5   N    180.00   0.0  0
 JQF  CONST_21  C9    C10  C5   N    180.00   0.0  0
 JQF  CONST_22  O1    C18  N2   C11  180.00   0.0  0
 JQF  CONST_23  H7    C7   C6   C5   180.00   0.0  0
 JQF  CONST_24  H9    C9   C10  C5   180.00   0.0  0
 JQF  CONST_25  H10   C10  C5   C6   180.00   0.0  0
 JQF  CONST_26  H6    C6   C5   C10  180.00   0.0  0
 JQF  CONST_27  H16   C16  C17  C18    0.00   0.0  0
 JQF  CONST_28  H13   C13  C12  N1     0.00   0.0  0
 JQF  CONST_29  H14   C14  C13  C12  180.00   0.0  0
 JQF  CONST_30  H15   C15  C16  C17  180.00   0.0  0
 JQF  CONST_31  H2    N2   C11  C8     0.00   0.0  0
 JQF  CONST_32  C6    C5   N    C4   180.00   0.0  0
 JQF  CONST_33  C10   C5   N    C4     0.00   0.0  0
 JQF  CONST_34  H     N    C5   C6     0.00   0.0  0
 JQF  CONST_35  C5    N    C4   O      0.00   0.0  0
 JQF  CONST_36  C5    N    C4   C3   180.00   0.0  0
 JQF  Var_01    N2    C11  C8   C7   155.70  30.0  2
 JQF  Var_02    C1    C3   C4   O    -41.21  30.0  3
 JQF  Var_03    C     C1   C3   C4   170.64  30.0  3
 JQF  Var_04    HC1   C    C1   C3    62.39  30.0  3
 JQF  Var_05    H21C  C2   C1   C3    59.75  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
 JQF  plan-1  N    0.020
 JQF  plan-1  C5   0.020
 JQF  plan-1  C6   0.020
 JQF  plan-1  C7   0.020
 JQF  plan-1  C10  0.020
 JQF  plan-1  C9   0.020
 JQF  plan-1  C8   0.020
 JQF  plan-1  C11  0.020
 JQF  plan-1  H6   0.020
 JQF  plan-1  H10  0.020
 JQF  plan-1  H7   0.020
 JQF  plan-1  H9   0.020
 JQF  plan-2  C8   0.020
 JQF  plan-2  C11  0.020
 JQF  plan-2  N2   0.020
 JQF  plan-2  C18  0.020
 JQF  plan-2  O1   0.020
 JQF  plan-2  N1   0.020
 JQF  plan-2  C12  0.020
 JQF  plan-2  C17  0.020
 JQF  plan-2  C13  0.020
 JQF  plan-2  C14  0.020
 JQF  plan-2  C15  0.020
 JQF  plan-2  C16  0.020
 JQF  plan-2  H2   0.020
 JQF  plan-2  H13  0.020
 JQF  plan-2  H16  0.020
 JQF  plan-2  H14  0.020
 JQF  plan-2  H15  0.020
 JQF  plan-3  O    0.020
 JQF  plan-3  C4   0.020
 JQF  plan-3  C3   0.020
 JQF  plan-3  N    0.020
 JQF  plan-3  C5   0.020
 JQF  plan-3  H    0.020

