# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:42:23 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(4-hydroxyphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(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
 3F4  3F4  2-(4-hydroxyphenyl)quinazolin-4(3H)-one  ligand  28  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F4
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
 3F4  O1   O  O     0  -0.452  -2.1696  -2.7899  -0.0048
 3F4  C13  C  CR6   0   0.533  -1.7608  -1.6428   0.0023
 3F4  N1   N  NR16  0  -0.745  -0.4099  -1.3707   0.0127
 3F4  C6   C  CR6   0   0.522   0.1344  -0.1172   0.0219
 3F4  C3   C  CR6   0  -0.017   1.5998   0.0090   0.0349
 3F4  C4   C  CR16  0  -0.258   2.1647   1.2892   0.0325
 3F4  C5   C  CR16  0  -0.318   3.5302   1.4731   0.0455
 3F4  C    C  CR6   0   0.364   4.3833   0.3678   0.0623
 3F4  O    O  OH1   0  -0.617   5.7025   0.5980   0.0755
 3F4  C1   C  CR16  0  -0.366   3.8381  -0.9141   0.0646
 3F4  C2   C  CR16  0  -0.281   2.4652  -1.0849   0.0507
 3F4  N    N  N     0  -0.483  -0.5947   0.9458   0.0198
 3F4  C7   C  CR66  0   0.271  -1.9571   0.8068   0.0091
 3F4  C8   C  CR66  0  -0.108  -2.5901  -0.4465   0.0008
 3F4  C12  C  CR16  0  -0.322  -2.7521   1.9633   0.0070
 3F4  C11  C  CR16  0  -0.238  -4.1253   1.8593  -0.0024
 3F4  C10  C  CR16  0  -0.262  -4.7495   0.6059  -0.0100
 3F4  C9   C  CR16  0  -0.277  -3.9845  -0.5395  -0.0087
 3F4  H1   H  HNR6  0   0.430   0.1937  -2.1810   0.0098
 3F4  H4   H  HCR6  0   0.267   1.5148   2.1527   0.0203
 3F4  H2   H  HCR6  0   0.253   2.1040  -2.1052   0.0549
 3F4  H5   H  HCR6  0   0.273   3.9451   2.4731   0.0431
 3F4  H    H  HOH1  0   0.481   6.1967  -0.2300   0.0951
 3F4  HA   H  HCR6  0   0.284   4.4836  -1.7842   0.0772
 3F4  H12  H  HCR6  0   0.265  -2.2662   2.9305   0.0126
 3F4  H9   H  HCR6  0   0.268  -4.4551  -1.5138  -0.0149
 3F4  H11  H  HCR6  0   0.269  -4.7302   2.7567  -0.0037
 3F4  H10  H  HCR6  0   0.266  -5.8288   0.5396  -0.0163

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
 3F4  O1   C13  double    1.218  0.020  1.218
 3F4  C13  N1   single    1.378  0.020  1.378
 3F4  C13  C8   single    1.456  0.020  1.456
 3F4  N1   C6   single    1.367  0.020  1.367
 3F4  C6   C3   single    1.471  0.020  1.471
 3F4  C6   N    double    1.289  0.020  1.289
 3F4  C3   C4   aromatic  1.399  0.020  1.399
 3F4  C3   C2   aromatic  1.395  0.020  1.395
 3F4  C4   C5   aromatic  1.378  0.020  1.378
 3F4  C5   C    aromatic  1.396  0.020  1.396
 3F4  C    O    single    1.339  0.020  1.339
 3F4  C    C1   aromatic  1.393  0.020  1.393
 3F4  C1   C2   aromatic  1.384  0.020  1.384
 3F4  N    C7   single    1.370  0.020  1.370
 3F4  C7   C8   aromatic  1.404  0.020  1.404
 3F4  C7   C12  aromatic  1.403  0.020  1.403
 3F4  C8   C9   aromatic  1.397  0.020  1.397
 3F4  C12  C11  aromatic  1.377  0.020  1.377
 3F4  C11  C10  aromatic  1.400  0.020  1.400
 3F4  C10  C9   aromatic  1.377  0.020  1.377
 3F4  N1   H1   single    0.860  0.020  1.020
 3F4  C4   H4   single    0.930  0.020  1.080
 3F4  C2   H2   single    0.930  0.020  1.080
 3F4  C5   H5   single    0.930  0.020  1.080
 3F4  O    H    single    0.850  0.020  0.980
 3F4  C1   HA   single    0.930  0.020  1.080
 3F4  C12  H12  single    0.930  0.020  1.080
 3F4  C9   H9   single    0.930  0.020  1.080
 3F4  C11  H11  single    0.930  0.020  1.080
 3F4  C10  H10  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
 3F4  C8   C13  N1   113.34  3.000
 3F4  C8   C13  O1   125.65  3.000
 3F4  N1   C13  O1   121.01  3.000
 3F4  H1   N1   C6   119.85  3.000
 3F4  H1   N1   C13  115.29  3.000
 3F4  C6   N1   C13  124.87  3.000
 3F4  N    C6   C3   119.52  3.000
 3F4  N    C6   N1   122.08  3.000
 3F4  C3   C6   N1   118.40  3.000
 3F4  C2   C3   C4   117.84  3.000
 3F4  C2   C3   C6   123.43  3.000
 3F4  C4   C3   C6   118.73  3.000
 3F4  H4   C4   C5   119.30  3.000
 3F4  H4   C4   C3   119.23  3.000
 3F4  C5   C4   C3   121.48  3.000
 3F4  H5   C5   C    119.80  3.000
 3F4  H5   C5   C4   120.20  3.000
 3F4  C    C5   C4   119.99  3.000
 3F4  C1   C    O    122.93  3.000
 3F4  C1   C    C5   119.30  3.000
 3F4  O    C    C5   117.77  3.000
 3F4  H    O    C    110.95  3.000
 3F4  HA   C1   C2   119.49  3.000
 3F4  HA   C1   C    120.39  3.000
 3F4  C2   C1   C    120.12  3.000
 3F4  H2   C2   C1   116.58  3.000
 3F4  H2   C2   C3   122.15  3.000
 3F4  C1   C2   C3   121.27  3.000
 3F4  C7   N    C6   118.62  3.000
 3F4  C12  C7   C8   118.70  3.000
 3F4  C12  C7   N    118.68  3.000
 3F4  C8   C7   N    122.62  3.000
 3F4  C9   C8   C7   120.61  3.000
 3F4  C9   C8   C13  120.92  3.000
 3F4  C7   C8   C13  118.47  3.000
 3F4  H12  C12  C11  121.01  3.000
 3F4  H12  C12  C7   118.82  3.000
 3F4  C11  C12  C7   120.17  3.000
 3F4  H11  C11  C10  119.54  3.000
 3F4  H11  C11  C12  119.65  3.000
 3F4  C10  C11  C12  120.81  3.000
 3F4  H10  C10  C9   120.22  3.000
 3F4  H10  C10  C11  120.00  3.000
 3F4  C9   C10  C11  119.79  3.000
 3F4  H9   C9   C10  120.48  3.000
 3F4  H9   C9   C8   119.60  3.000
 3F4  C10  C9   C8   119.92  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
 3F4  CONST_01  C    C5   C4   C3     0.00   0.0  0
 3F4  CONST_02  C    C1   C2   C3     0.00   0.0  0
 3F4  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 3F4  CONST_04  C1   C    C5   C4     0.00   0.0  0
 3F4  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 3F4  CONST_06  C2   C1   C    C5     0.00   0.0  0
 3F4  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 3F4  CONST_08  C10  C11  C12  C7     0.00   0.0  0
 3F4  CONST_09  C11  C12  C7   C8     0.00   0.0  0
 3F4  CONST_10  C11  C10  C9   C8     0.00   0.0  0
 3F4  CONST_11  C9   C8   C7   C12    0.00   0.0  0
 3F4  CONST_12  C9   C10  C11  C12    0.00   0.0  0
 3F4  CONST_13  C5   C4   C3   C6   180.00   0.0  0
 3F4  CONST_14  C1   C2   C3   C6   180.00   0.0  0
 3F4  CONST_15  C3   C6   N1   C13  180.00   0.0  0
 3F4  CONST_16  N    C6   N1   C13    0.00   0.0  0
 3F4  CONST_17  C7   N    C6   N1     0.00   0.0  0
 3F4  CONST_18  C8   C13  N1   C6     0.00   0.0  0
 3F4  CONST_19  C7   N    C6   C3   180.00   0.0  0
 3F4  CONST_20  O    C    C5   C4   180.00   0.0  0
 3F4  CONST_21  C2   C1   C    O    180.00   0.0  0
 3F4  CONST_22  C6   N1   C13  O1   180.00   0.0  0
 3F4  CONST_23  H9   C9   C8   C13    0.00   0.0  0
 3F4  CONST_24  H4   C4   C3   C6     0.00   0.0  0
 3F4  CONST_25  H2   C2   C3   C6     0.00   0.0  0
 3F4  CONST_26  H5   C5   C4   C3   180.00   0.0  0
 3F4  CONST_27  HA   C1   C2   C3   180.00   0.0  0
 3F4  CONST_28  H12  C12  C7   N      0.00   0.0  0
 3F4  CONST_29  H11  C11  C12  C7   180.00   0.0  0
 3F4  CONST_30  H10  C10  C9   C8   180.00   0.0  0
 3F4  CONST_31  H1   N1   C6   C3     0.00   0.0  0
 3F4  Var_01    C4   C3   C6   N1   179.44  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
 3F4  plan-1  C6   0.020
 3F4  plan-1  C3   0.020
 3F4  plan-1  C4   0.020
 3F4  plan-1  C5   0.020
 3F4  plan-1  C    0.020
 3F4  plan-1  O    0.020
 3F4  plan-1  C1   0.020
 3F4  plan-1  C2   0.020
 3F4  plan-1  H4   0.020
 3F4  plan-1  H2   0.020
 3F4  plan-1  H5   0.020
 3F4  plan-1  HA   0.020
 3F4  plan-2  O1   0.020
 3F4  plan-2  C13  0.020
 3F4  plan-2  N1   0.020
 3F4  plan-2  C6   0.020
 3F4  plan-2  C3   0.020
 3F4  plan-2  N    0.020
 3F4  plan-2  C7   0.020
 3F4  plan-2  C8   0.020
 3F4  plan-2  C12  0.020
 3F4  plan-2  C11  0.020
 3F4  plan-2  C10  0.020
 3F4  plan-2  C9   0.020
 3F4  plan-2  H1   0.020
 3F4  plan-2  H12  0.020
 3F4  plan-2  H9   0.020
 3F4  plan-2  H11  0.020
 3F4  plan-2  H10  0.020

