# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:42:47 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=NC(=O)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
 TJY  TJY  '2-oxo-1,2-dihydroquinazoline-4-carboxylic acid'  ligand  19  14  .  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_TJY
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
 TJY  O1  O  O      0  -0.481  5.6636   1.3487  -12.5074
 TJY  O2  O  O      0  -0.580  7.0711   5.1277  -16.1160
 TJY  O3  O  OC    -1  -0.565  8.4343   5.2157  -14.3325
 TJY  C3  C  C      0   0.369  7.6607   4.6655  -15.1268
 TJY  C2  C  C      0   0.160  7.3755   3.1937  -14.8517
 TJY  N1  N  N      0  -0.488  6.6664   2.9237  -13.8020
 TJY  C5  C  CR6    0  -0.023  7.8905   2.1796  -15.7381
 TJY  C6  C  CR16   0  -0.300  8.6611   2.4419  -16.8800
 TJY  C7  C  CR16   0  -0.259  9.1585   1.4056  -17.6372
 TJY  C8  C  CR16   0  -0.241  8.8893   0.0831  -17.2662
 TJY  C9  C  CR16   0  -0.322  8.1303  -0.2029  -16.1528
 TJY  C4  C  CR6    0   0.436  7.6259   0.8513  -15.3850
 TJY  N2  N  NH1    0  -0.735  6.8659   0.6279  -14.2724
 TJY  C1  C  C      0   0.539  6.3545   1.6215  -13.4734
 TJY  H2  H  HCR6   0   0.263  8.8568   3.4647  -17.1713
 TJY  H3  H  HCR6   0   0.263  9.7530   1.6099  -18.5169
 TJY  H4  H  HCR6   0   0.270  9.2822  -0.7311  -17.8610
 TJY  H5  H  HCR6   0   0.277  7.9241  -1.2276  -15.8696
 TJY  H6  H  HNH1   0   0.417  6.6549  -0.3260  -14.0107

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
 TJY  C7  C8  aromatic  1.400  0.020  1.400
 TJY  C7  C6  aromatic  1.376  0.020  1.376
 TJY  C8  C9  aromatic  1.378  0.020  1.378
 TJY  C6  C5  aromatic  1.402  0.020  1.402
 TJY  C9  C4  aromatic  1.398  0.020  1.398
 TJY  O2  C3  deloc     1.241  0.020  1.241
 TJY  C5  C4  aromatic  1.400  0.020  1.400
 TJY  C5  C2  single    1.442  0.020  1.442
 TJY  C4  N2  single    1.366  0.020  1.366
 TJY  C3  C2  single    1.524  0.020  1.524
 TJY  C3  O3  deloc     1.238  0.020  1.238
 TJY  C2  N1  double    1.295  0.020  1.295
 TJY  N2  C1  single    1.374  0.020  1.374
 TJY  N1  C1  single    1.379  0.020  1.379
 TJY  C1  O1  double    1.219  0.020  1.219
 TJY  C6  H2  single    0.930  0.020  1.080
 TJY  C7  H3  single    0.930  0.020  1.080
 TJY  C8  H4  single    0.930  0.020  1.080
 TJY  C9  H5  single    0.930  0.020  1.080
 TJY  N2  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
 TJY  C2  C3  O3  115.49  3.000
 TJY  O3  C3  O2  130.02  3.000
 TJY  C2  C3  O2  114.50  3.000
 TJY  C5  C2  N1  123.17  3.000
 TJY  N1  C2  C3  116.74  3.000
 TJY  C5  C2  C3  120.09  3.000
 TJY  C1  N1  C2  120.92  3.000
 TJY  C4  C5  C6  119.13  3.000
 TJY  C4  C5  C2  116.41  3.000
 TJY  C6  C5  C2  124.42  3.000
 TJY  H2  C6  C7  119.90  3.000
 TJY  H2  C6  C5  119.71  3.000
 TJY  C7  C6  C5  120.38  3.000
 TJY  H3  C7  C8  120.00  3.000
 TJY  H3  C7  C6  120.26  3.000
 TJY  C8  C7  C6  119.74  3.000
 TJY  H4  C8  C9  119.22  3.000
 TJY  H4  C8  C7  119.69  3.000
 TJY  C9  C8  C7  121.09  3.000
 TJY  H5  C9  C4  120.07  3.000
 TJY  H5  C9  C8  120.85  3.000
 TJY  C4  C9  C8  119.08  3.000
 TJY  N2  C4  C9  121.65  3.000
 TJY  N2  C4  C5  117.77  3.000
 TJY  C9  C4  C5  120.58  3.000
 TJY  H6  N2  C1  117.00  3.000
 TJY  H6  N2  C4  118.76  3.000
 TJY  C1  N2  C4  124.24  3.000
 TJY  N2  C1  N1  117.41  3.000
 TJY  N1  C1  O1  121.91  3.000
 TJY  N2  C1  O1  120.68  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
 TJY  CONST_01  C8  C7  C6  C5    0.00   0.0  0
 TJY  CONST_02  C8  C9  C4  C5    0.00   0.0  0
 TJY  CONST_03  C9  C8  C7  C6    0.00   0.0  0
 TJY  CONST_04  C9  C4  C5  C6    0.00   0.0  0
 TJY  CONST_05  C4  C9  C8  C7    0.00   0.0  0
 TJY  CONST_06  C4  C5  C6  C7    0.00   0.0  0
 TJY  CONST_07  N2  C1  N1  C2    0.00   0.0  0
 TJY  CONST_08  C4  N2  C1  N1    0.00   0.0  0
 TJY  CONST_09  C4  N2  C1  O1  180.00   0.0  0
 TJY  CONST_10  C2  N1  C1  O1  180.00   0.0  0
 TJY  CONST_11  H2  C6  C5  C2    0.00   0.0  0
 TJY  CONST_12  H3  C7  C6  C5  180.00   0.0  0
 TJY  CONST_13  H5  C9  C4  C5  180.00   0.0  0
 TJY  CONST_14  H4  C8  C7  C6  180.00   0.0  0
 TJY  CONST_15  H6  N2  C1  N1  180.00   0.0  0
 TJY  Var_01    C5  C2  C3  O2   70.23  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
 TJY  plan-1  O1  0.020
 TJY  plan-1  C3  0.020
 TJY  plan-1  C2  0.020
 TJY  plan-1  N1  0.020
 TJY  plan-1  C5  0.020
 TJY  plan-1  C6  0.020
 TJY  plan-1  C7  0.020
 TJY  plan-1  C8  0.020
 TJY  plan-1  C9  0.020
 TJY  plan-1  C4  0.020
 TJY  plan-1  N2  0.020
 TJY  plan-1  C1  0.020
 TJY  plan-1  H2  0.020
 TJY  plan-1  H3  0.020
 TJY  plan-1  H4  0.020
 TJY  plan-1  H5  0.020
 TJY  plan-1  H6  0.020
 TJY  plan-2  O2  0.020
 TJY  plan-2  O3  0.020
 TJY  plan-2  C3  0.020
 TJY  plan-2  C2  0.020

