# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:50:50 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2ccccc12
#
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
 WQG  WQG  'quinazolin-4(3H)-one     '  ligand  17  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WQG
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
 WQG  N1  N  NR16  0  -0.659  -4.6320  15.0119   0.0504
 WQG  C4  C  CR66  0  -0.112  -2.3039  14.8036  -0.3034
 WQG  C5  C  CR16  0  -0.273  -1.1685  14.7492  -1.1171
 WQG  C6  C  CR16  0  -0.258   0.0770  14.5854  -0.5519
 WQG  C7  C  CR16  0  -0.236   0.2025  14.4732   0.8373
 WQG  C8  C  CR16  0  -0.312  -0.9088  14.5250   1.6501
 WQG  C1  C  CR6   0   0.556  -3.6280  14.9780  -0.8920
 WQG  C2  C  CR16  0   0.143  -4.4205  14.8949   1.3859
 WQG  N2  N  N     0  -0.455  -3.2736  14.7396   1.9338
 WQG  C3  C  CR66  0   0.253  -2.1833  14.6912   1.0920
 WQG  H1  H  HNR6  0   0.433  -5.5818  15.1338  -0.2765
 WQG  H2  H  HCR6  0   0.269  -1.2754  14.8350  -2.1903
 WQG  H3  H  HCR6  0   0.267   0.9562  14.5435  -1.1803
 WQG  H4  H  HCR6  0   0.270   1.1824  14.3445   1.2782
 WQG  H5  H  HCR6  0   0.267  -0.8171  14.4403   2.7250
 WQG  H6  H  HCR6  0   0.300  -5.3129  14.9413   1.9975
 WQG  O1  O  O     0  -0.453  -3.8667  15.0864  -2.0809

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
 WQG  O1  C1  double    1.217  0.020  1.217
 WQG  C5  C6  aromatic  1.378  0.020  1.378
 WQG  C5  C4  aromatic  1.398  0.020  1.398
 WQG  C1  C4  single    1.459  0.020  1.459
 WQG  C1  N1  single    1.377  0.020  1.377
 WQG  C6  C7  aromatic  1.399  0.020  1.399
 WQG  C4  C3  aromatic  1.405  0.020  1.405
 WQG  N1  C2  single    1.357  0.020  1.357
 WQG  C7  C8  aromatic  1.378  0.020  1.378
 WQG  C3  C8  aromatic  1.401  0.020  1.401
 WQG  C3  N2  single    1.378  0.020  1.378
 WQG  C2  N2  double    1.281  0.020  1.281
 WQG  N1  H1  single    0.860  0.020  1.020
 WQG  C5  H2  single    0.930  0.020  1.080
 WQG  C6  H3  single    0.930  0.020  1.080
 WQG  C7  H4  single    0.930  0.020  1.080
 WQG  C8  H5  single    0.930  0.020  1.080
 WQG  C2  H6  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
 WQG  H1  N1  C2  118.33  3.000
 WQG  H1  N1  C1  117.78  3.000
 WQG  C2  N1  C1  123.89  3.000
 WQG  C3  C4  C1  119.21  3.000
 WQG  C3  C4  C5  120.34  3.000
 WQG  C1  C4  C5  120.45  3.000
 WQG  H2  C5  C6  120.38  3.000
 WQG  H2  C5  C4  119.61  3.000
 WQG  C6  C5  C4  120.01  3.000
 WQG  H3  C6  C7  120.06  3.000
 WQG  H3  C6  C5  120.08  3.000
 WQG  C7  C6  C5  119.86  3.000
 WQG  H4  C7  C8  119.63  3.000
 WQG  H4  C7  C6  119.68  3.000
 WQG  C8  C7  C6  120.69  3.000
 WQG  H5  C8  C3  118.82  3.000
 WQG  H5  C8  C7  120.98  3.000
 WQG  C3  C8  C7  120.20  3.000
 WQG  O1  C1  C4  125.62  3.000
 WQG  C4  C1  N1  112.85  3.000
 WQG  O1  C1  N1  121.53  3.000
 WQG  H6  C2  N2  120.11  3.000
 WQG  H6  C2  N1  115.06  3.000
 WQG  N2  C2  N1  124.82  3.000
 WQG  C3  N2  C2  116.84  3.000
 WQG  N2  C3  C8  118.71  3.000
 WQG  N2  C3  C4  122.40  3.000
 WQG  C8  C3  C4  118.89  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
 WQG  CONST_01  C7  C6  C5  C4    0.00  0.0  0
 WQG  CONST_02  C7  C8  C3  C4    0.00  0.0  0
 WQG  CONST_03  C8  C7  C6  C5    0.00  0.0  0
 WQG  CONST_04  C8  C3  C4  C5    0.00  0.0  0
 WQG  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 WQG  CONST_06  C3  C8  C7  C6    0.00  0.0  0
 WQG  CONST_07  C3  N2  C2  N1    0.00  0.0  0
 WQG  CONST_08  C2  N1  C1  C4    0.00  0.0  0
 WQG  CONST_09  N2  C2  N1  C1    0.00  0.0  0
 WQG  CONST_10  C2  N1  C1  O1  180.00  0.0  0
 WQG  CONST_11  H3  C6  C5  C4  180.00  0.0  0
 WQG  CONST_12  H5  C8  C3  C4  180.00  0.0  0
 WQG  CONST_13  H4  C7  C6  C5  180.00  0.0  0
 WQG  CONST_14  H2  C5  C6  C7  180.00  0.0  0
 WQG  CONST_15  H1  N1  C1  C4  180.00  0.0  0
 WQG  CONST_16  H6  C2  N1  C1  180.00  0.0  0

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
 WQG  plan-1  N1  0.020
 WQG  plan-1  C4  0.020
 WQG  plan-1  C5  0.020
 WQG  plan-1  C6  0.020
 WQG  plan-1  C7  0.020
 WQG  plan-1  C8  0.020
 WQG  plan-1  C1  0.020
 WQG  plan-1  C2  0.020
 WQG  plan-1  N2  0.020
 WQG  plan-1  C3  0.020
 WQG  plan-1  H1  0.020
 WQG  plan-1  H2  0.020
 WQG  plan-1  H3  0.020
 WQG  plan-1  H4  0.020
 WQG  plan-1  H5  0.020
 WQG  plan-1  H6  0.020
 WQG  plan-1  O1  0.020

