# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:26:53 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13
#
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
 TQB  TQB  7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one  ligand  35  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TQB
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
 TQB  C1   C   CH3   0  -0.568  37.7539  40.0160  11.8996
 TQB  C2   C   CR6   0   0.538  36.3814  40.7504  13.8226
 TQB  C3   C   CR6   0   0.567  34.9245  41.9910  15.1557
 TQB  C7   C   CR16  0  -0.243  35.2464  45.3333  18.8651
 TQB  C8   C   CR16  0  -0.258  35.6436  45.7466  17.6007
 TQB  C9   C   CR16  0  -0.254  35.8952  44.8082  16.6086
 TQB  C10  C   CR66  0   0.409  37.2755  41.9707  15.7251
 TQB  C11  C   CR16  0  -0.274  38.3136  42.3381  16.5884
 TQB  C12  C   CR6   0  -0.035  39.5273  41.6957  16.4848
 TQB  C13  C   CR16  0  -0.224  39.7448  40.6715  15.5685
 TQB  C14  C   CR16  0  -0.296  38.7286  40.3462  14.6982
 TQB  C15  C   CR66  0  -0.061  37.5031  41.0208  14.7158
 TQB  CL   CL  CL    0  -0.103  40.8053  42.1501  17.5535
 TQB  N    N   NT    0  -0.450  36.5332  40.0475  12.6887
 TQB  C    C   CH3   0  -0.527  35.3518  39.6006  11.9742
 TQB  N2   N   NR6   0  -0.698  36.0132  42.4954  15.8729
 TQB  O    O   O     0  -0.484  33.7989  42.3534  15.4503
 TQB  N1   N   N     0  -0.534  35.1736  41.1594  14.1184
 TQB  C4   C   CR6   0   0.246  35.7460  43.4589  16.8904
 TQB  C6   C   CR16  0  -0.261  35.1042  43.9790  19.1408
 TQB  C5   C   CR16  0  -0.245  35.3556  43.0378  18.1535
 TQB  H1   H   HCH3  0   0.268  38.4558  40.7841  12.2111
 TQB  H2   H   HCH3  0   0.256  38.2455  39.0429  11.9383
 TQB  H3   H   HCH3  0   0.272  37.4956  40.2207  10.8607
 TQB  H5   H   HCR6  0   0.263  35.7569  46.8005  17.3835
 TQB  H6   H   HCR6  0   0.268  36.2065  45.1206  15.6198
 TQB  H7   H   HCR6  0   0.305  38.1629  43.0960  17.3432
 TQB  H8   H   HCR6  0   0.285  40.6853  40.1404  15.5398
 TQB  H9   H   HCR6  0   0.297  38.8955  39.5333  14.0082
 TQB  H10  H   HCH3  0   0.257  34.5896  39.2501  12.6634
 TQB  H11  H   HCH3  0   0.242  34.9238  40.3945  11.3569
 TQB  H12  H   HCH3  0   0.252  35.6381  38.7750  11.3256
 TQB  H13  H   HCR6  0   0.263  34.7952  43.6544  20.1257
 TQB  H14  H   HCR6  0   0.267  35.2489  41.9804  18.3598
 TQB  H4   H   HCR6  0   0.262  35.0491  46.0657  19.6368

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
 TQB  C    N    single    1.451  0.020  1.451
 TQB  C1   N    single    1.454  0.020  1.454
 TQB  N    C2   single    1.343  0.020  1.343
 TQB  C2   N1   double    1.309  0.020  1.309
 TQB  C2   C15  single    1.459  0.020  1.459
 TQB  N1   C3   single    1.353  0.020  1.353
 TQB  C14  C15  aromatic  1.399  0.020  1.399
 TQB  C14  C13  aromatic  1.377  0.020  1.377
 TQB  C15  C10  aromatic  1.405  0.020  1.405
 TQB  C3   O    double    1.219  0.020  1.219
 TQB  C3   N2   single    1.398  0.020  1.398
 TQB  C13  C12  aromatic  1.391  0.020  1.391
 TQB  C10  N2   single    1.375  0.020  1.375
 TQB  C10  C11  aromatic  1.399  0.020  1.399
 TQB  N2   C4   single    1.427  0.020  1.427
 TQB  C9   C4   aromatic  1.386  0.020  1.386
 TQB  C9   C8   aromatic  1.389  0.020  1.389
 TQB  C12  C11  aromatic  1.377  0.020  1.377
 TQB  C12  CL   single    1.727  0.020  1.727
 TQB  C4   C5   aromatic  1.388  0.020  1.388
 TQB  C8   C7   aromatic  1.388  0.020  1.388
 TQB  C5   C6   aromatic  1.387  0.020  1.387
 TQB  C7   C6   aromatic  1.389  0.020  1.389
 TQB  C1   H1   single    0.970  0.020  1.090
 TQB  C1   H2   single    0.970  0.020  1.090
 TQB  C1   H3   single    0.970  0.020  1.090
 TQB  C7   H4   single    0.930  0.020  1.080
 TQB  C8   H5   single    0.930  0.020  1.080
 TQB  C9   H6   single    0.930  0.020  1.080
 TQB  C11  H7   single    0.930  0.020  1.080
 TQB  C13  H8   single    0.930  0.020  1.080
 TQB  C14  H9   single    0.930  0.020  1.080
 TQB  C    H10  single    0.970  0.020  1.090
 TQB  C    H11  single    0.970  0.020  1.090
 TQB  C    H12  single    0.970  0.020  1.090
 TQB  C6   H13  single    0.930  0.020  1.080
 TQB  C5   H14  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
 TQB  H3   C1   H2   107.94  3.000
 TQB  H3   C1   H1   107.08  3.000
 TQB  H2   C1   H1   109.23  3.000
 TQB  H3   C1   N    108.32  3.000
 TQB  H2   C1   N    112.24  3.000
 TQB  H1   C1   N    111.82  3.000
 TQB  N1   C2   N    117.30  3.000
 TQB  N1   C2   C15  120.87  3.000
 TQB  N    C2   C15  121.80  3.000
 TQB  N1   C3   O    122.57  3.000
 TQB  O    C3   N2   119.21  3.000
 TQB  N1   C3   N2   118.16  3.000
 TQB  H4   C7   C6   119.97  3.000
 TQB  H4   C7   C8   120.02  3.000
 TQB  C6   C7   C8   120.02  3.000
 TQB  H5   C8   C9   119.73  3.000
 TQB  H5   C8   C7   120.18  3.000
 TQB  C9   C8   C7   120.09  3.000
 TQB  H6   C9   C4   119.83  3.000
 TQB  H6   C9   C8   120.64  3.000
 TQB  C4   C9   C8   119.53  3.000
 TQB  N2   C10  C15  118.96  3.000
 TQB  N2   C10  C11  120.97  3.000
 TQB  C15  C10  C11  120.04  3.000
 TQB  H7   C11  C12  120.18  3.000
 TQB  H7   C11  C10  120.79  3.000
 TQB  C12  C11  C10  119.01  3.000
 TQB  CL   C12  C13  119.05  3.000
 TQB  CL   C12  C11  118.88  3.000
 TQB  C13  C12  C11  122.05  3.000
 TQB  H8   C13  C14  120.63  3.000
 TQB  H8   C13  C12  121.02  3.000
 TQB  C14  C13  C12  118.35  3.000
 TQB  H9   C14  C15  120.44  3.000
 TQB  H9   C14  C13  117.90  3.000
 TQB  C15  C14  C13  121.65  3.000
 TQB  C14  C15  C10  118.50  3.000
 TQB  C10  C15  C2   116.14  3.000
 TQB  C14  C15  C2   125.20  3.000
 TQB  C    N    C2   119.01  3.000
 TQB  C2   N    C1   124.38  3.000
 TQB  C    N    C1   114.18  3.000
 TQB  H12  C    H11  108.51  3.000
 TQB  H12  C    H10  108.54  3.000
 TQB  H11  C    H10  108.54  3.000
 TQB  H12  C    N    108.24  3.000
 TQB  H11  C    N    111.92  3.000
 TQB  H10  C    N    111.00  3.000
 TQB  C4   N2   C10  120.42  3.000
 TQB  C4   N2   C3   117.64  3.000
 TQB  C10  N2   C3   121.47  3.000
 TQB  C3   N1   C2   122.36  3.000
 TQB  C5   C4   N2   119.80  3.000
 TQB  C5   C4   C9   120.71  3.000
 TQB  N2   C4   C9   119.49  3.000
 TQB  H13  C6   C5   119.74  3.000
 TQB  H13  C6   C7   120.15  3.000
 TQB  C5   C6   C7   120.10  3.000
 TQB  H14  C5   C6   120.61  3.000
 TQB  H14  C5   C4   119.85  3.000
 TQB  C6   C5   C4   119.54  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
 TQB  CONST_01  C4   C9   C8   C7     0.00   0.0  0
 TQB  CONST_02  C4   C5   C6   C7     0.00   0.0  0
 TQB  CONST_03  C5   C4   C9   C8     0.00   0.0  0
 TQB  CONST_04  C5   C6   C7   C8     0.00   0.0  0
 TQB  CONST_05  C6   C5   C4   C9     0.00   0.0  0
 TQB  CONST_06  C6   C7   C8   C9     0.00   0.0  0
 TQB  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 TQB  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 TQB  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 TQB  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 TQB  CONST_11  C15  C14  C13  C12    0.00   0.0  0
 TQB  CONST_12  C15  C10  C11  C12    0.00   0.0  0
 TQB  CONST_13  N2   C4   C9   C8   180.00   0.0  0
 TQB  CONST_14  C6   C5   C4   N2   180.00   0.0  0
 TQB  CONST_15  N2   C3   N1   C2     0.00   0.0  0
 TQB  CONST_16  C15  C2   N1   C3     0.00   0.0  0
 TQB  CONST_17  N1   C3   N2   C10    0.00   0.0  0
 TQB  CONST_18  C4   N2   C3   N1   180.00   0.0  0
 TQB  CONST_19  CL   C12  C11  C10  180.00   0.0  0
 TQB  CONST_20  CL   C12  C13  C14  180.00   0.0  0
 TQB  CONST_21  O    C3   N1   C2   180.00   0.0  0
 TQB  CONST_22  N    C2   N1   C3   180.00   0.0  0
 TQB  CONST_23  O    C3   N2   C10  180.00   0.0  0
 TQB  CONST_24  C4   N2   C3   O      0.00   0.0  0
 TQB  CONST_25  H9   C14  C15  C2     0.00   0.0  0
 TQB  CONST_26  H6   C9   C8   C7   180.00   0.0  0
 TQB  CONST_27  H14  C5   C6   C7   180.00   0.0  0
 TQB  CONST_28  H13  C6   C7   C8   180.00   0.0  0
 TQB  CONST_29  H4   C7   C8   C9   180.00   0.0  0
 TQB  CONST_30  H8   C13  C12  C11  180.00   0.0  0
 TQB  CONST_31  H7   C11  C12  C13  180.00   0.0  0
 TQB  CONST_32  H5   C8   C9   C4   180.00   0.0  0
 TQB  CONST_35  C    N    C2   C15  180.00   0.0  0
 TQB  CONST_36  N1   C2   N    C      0.00   0.0  0
 TQB  Var_01    C9   C4   N2   C3   -97.63  30.0  2
 TQB  Var_02    H10  C    N    C2   -40.56  30.0  3
 TQB  Var_03    H1   C1   N    C2   -12.12  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
 TQB  plan-1  C7   0.020
 TQB  plan-1  C8   0.020
 TQB  plan-1  C9   0.020
 TQB  plan-1  N2   0.020
 TQB  plan-1  C4   0.020
 TQB  plan-1  C6   0.020
 TQB  plan-1  C5   0.020
 TQB  plan-1  H5   0.020
 TQB  plan-1  H6   0.020
 TQB  plan-1  H13  0.020
 TQB  plan-1  H14  0.020
 TQB  plan-1  H4   0.020
 TQB  plan-2  C1   0.020
 TQB  plan-2  C2   0.020
 TQB  plan-2  C3   0.020
 TQB  plan-2  C10  0.020
 TQB  plan-2  C11  0.020
 TQB  plan-2  C12  0.020
 TQB  plan-2  C13  0.020
 TQB  plan-2  C14  0.020
 TQB  plan-2  C15  0.020
 TQB  plan-2  CL   0.020
 TQB  plan-2  N    0.020
 TQB  plan-2  C    0.020
 TQB  plan-2  N2   0.020
 TQB  plan-2  O    0.020
 TQB  plan-2  N1   0.020
 TQB  plan-2  C4   0.020
 TQB  plan-2  H7   0.020
 TQB  plan-2  H8   0.020
 TQB  plan-2  H9   0.020

