# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 06:47:05 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: quinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N=CNc2ccccc12
#
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
 JPZ  JPZ  'quinazolin-4(1H)-one     '  ligand  17  11  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JPZ
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
 JPZ  C9   C  CR16  0  -0.254  -2.3894   1.0445  -0.0134
 JPZ  C8   C  CR16  0  -0.243  -2.7235  -0.3136  -0.0070
 JPZ  C10  C  CR16  0  -0.283  -1.0653   1.4271  -0.0166
 JPZ  C7   C  CR16  0  -0.315  -1.7426  -1.2820  -0.0033
 JPZ  C4   C  CR16  0   0.149   1.8932  -1.4091  -0.0066
 JPZ  C11  C  CR66  0  -0.156  -0.0509   0.4655  -0.0128
 JPZ  C6   C  CR66  0   0.427  -0.4039  -0.8863  -0.0059
 JPZ  C2   C  CR6   0   0.454   1.3726   0.8383  -0.0176
 JPZ  N5   N  NR16  0  -0.677   0.6177  -1.8062  -0.0021
 JPZ  N3   N  N     0  -0.479   2.2998  -0.1821  -0.0149
 JPZ  O1   O  O     0  -0.458   1.7350   2.0043  -0.0237
 JPZ  H9   H  HCR6  0   0.268  -3.1707   1.7918  -0.0170
 JPZ  H8   H  HCR6  0   0.275  -3.7636  -0.6115  -0.0045
 JPZ  H10  H  HCR6  0   0.268  -0.7993   2.4754  -0.0216
 JPZ  H7   H  HCR6  0   0.285  -1.9988  -2.3339   0.0014
 JPZ  H4   H  HCR6  0   0.302   2.6220  -2.2108  -0.0028
 JPZ  H6   H  HNR6  0   0.438   0.4101  -2.7943   0.0103

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
 JPZ  C9   C8   aromatic  1.399  0.020  1.399
 JPZ  C9   C10  aromatic  1.378  0.020  1.378
 JPZ  C9   H9   single    0.930  0.020  1.080
 JPZ  C8   C7   aromatic  1.378  0.020  1.378
 JPZ  C8   H8   single    0.930  0.020  1.080
 JPZ  C10  C11  aromatic  1.398  0.020  1.398
 JPZ  C10  H10  single    0.930  0.020  1.080
 JPZ  C7   C6   aromatic  1.396  0.020  1.396
 JPZ  C7   H7   single    0.930  0.020  1.080
 JPZ  C4   N5   single    1.336  0.020  1.336
 JPZ  C4   N3   double    1.293  0.020  1.293
 JPZ  C4   H4   single    0.930  0.020  1.080
 JPZ  C11  C6   aromatic  1.397  0.020  1.397
 JPZ  C11  C2   single    1.472  0.020  1.472
 JPZ  C6   N5   single    1.375  0.020  1.375
 JPZ  C2   N3   single    1.379  0.020  1.379
 JPZ  C2   O1   double    1.221  0.020  1.221
 JPZ  N5   H6   single    0.860  0.020  1.020

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
 JPZ  H9   C9   C10  120.16  3.000
 JPZ  H9   C9   C8   119.91  3.000
 JPZ  C10  C9   C8   119.94  3.000
 JPZ  H8   C8   C7   119.38  3.000
 JPZ  H8   C8   C9   119.80  3.000
 JPZ  C7   C8   C9   120.81  3.000
 JPZ  H10  C10  C11  119.23  3.000
 JPZ  H10  C10  C9   120.36  3.000
 JPZ  C11  C10  C9   120.42  3.000
 JPZ  H7   C7   C6   120.15  3.000
 JPZ  H7   C7   C8   120.95  3.000
 JPZ  C6   C7   C8   118.90  3.000
 JPZ  H4   C4   N3   119.40  3.000
 JPZ  H4   C4   N5   114.98  3.000
 JPZ  N3   C4   N5   125.63  3.000
 JPZ  C2   C11  C6   119.31  3.000
 JPZ  C2   C11  C10  121.85  3.000
 JPZ  C6   C11  C10  118.83  3.000
 JPZ  N5   C6   C11  117.37  3.000
 JPZ  N5   C6   C7   121.53  3.000
 JPZ  C11  C6   C7   121.10  3.000
 JPZ  O1   C2   N3   120.47  3.000
 JPZ  O1   C2   C11  121.95  3.000
 JPZ  N3   C2   C11  117.58  3.000
 JPZ  H6   N5   C6   120.13  3.000
 JPZ  H6   N5   C4   119.16  3.000
 JPZ  C6   N5   C4   120.71  3.000
 JPZ  C2   N3   C4   119.40  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
 JPZ  CONST_01  C6   C7   C8   C9     0.00  0.0  0
 JPZ  CONST_02  C6   C11  C10  C9     0.00  0.0  0
 JPZ  CONST_03  C11  C10  C9   C8     0.00  0.0  0
 JPZ  CONST_04  C11  C6   C7   C8     0.00  0.0  0
 JPZ  CONST_05  C7   C8   C9   C10    0.00  0.0  0
 JPZ  CONST_06  C7   C6   C11  C10    0.00  0.0  0
 JPZ  CONST_07  N3   C4   N5   C6     0.00  0.0  0
 JPZ  CONST_08  N5   C4   N3   C2     0.00  0.0  0
 JPZ  CONST_09  H7   C7   C8   C9   180.00  0.0  0
 JPZ  CONST_10  H10  C10  C9   C8   180.00  0.0  0
 JPZ  CONST_11  H8   C8   C9   C10  180.00  0.0  0
 JPZ  CONST_12  H9   C9   C8   C7   180.00  0.0  0
 JPZ  CONST_13  H4   C4   N5   C6   180.00  0.0  0
 JPZ  CONST_14  H6   N5   C4   N3   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
 JPZ  plan-1  C9   0.020
 JPZ  plan-1  C8   0.020
 JPZ  plan-1  C10  0.020
 JPZ  plan-1  C7   0.020
 JPZ  plan-1  C4   0.020
 JPZ  plan-1  C11  0.020
 JPZ  plan-1  C6   0.020
 JPZ  plan-1  C2   0.020
 JPZ  plan-1  N5   0.020
 JPZ  plan-1  N3   0.020
 JPZ  plan-1  O1   0.020
 JPZ  plan-1  H9   0.020
 JPZ  plan-1  H8   0.020
 JPZ  plan-1  H10  0.020
 JPZ  plan-1  H7   0.020
 JPZ  plan-1  H4   0.020
 JPZ  plan-1  H6   0.020

