# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:30:25 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3,4-dihydroquinazolin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1NC=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
 JBH  JBH  3,4-dihydroquinazolin-4-ol  ligand  19  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JBH
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
 JBH  C10  C  CR16  0  -0.292  -1.1706   1.3982  -0.3282
 JBH  O01  O  OH1   0  -0.652   1.6401   1.5316   0.9424
 JBH  C02  C  CH1   0   0.136   1.3029   0.9666  -0.3025
 JBH  N03  N  NH1   0  -0.625   2.1261  -0.1672  -0.6327
 JBH  C04  C  C1    0   0.126   1.8017  -1.4148  -0.2528
 JBH  N05  N  N     0  -0.490   0.6357  -1.8041   0.1248
 JBH  C06  C  CR6   0   0.211  -0.3723  -0.8507   0.0638
 JBH  C07  C  CR16  0  -0.319  -1.6979  -1.2628   0.2423
 JBH  C08  C  CR16  0  -0.254  -2.7384  -0.3593   0.1317
 JBH  C09  C  CR16  0  -0.271  -2.4799   0.9779  -0.1626
 JBH  C11  C  CR6   0   0.029  -0.1181   0.4976  -0.2128
 JBH  H1   H  HCR6  0   0.254  -0.9606   2.4392  -0.5452
 JBH  H2   H  HNH1  0   0.412   3.0726   0.0015  -0.9347
 JBH  H3   H  H     0   0.274   2.6058  -2.1408  -0.3130
 JBH  H4   H  HCR6  0   0.249  -1.8929  -2.3062   0.4574
 JBH  H5   H  HCR6  0   0.255  -3.7582  -0.6959   0.2683
 JBH  H6   H  HCR6  0   0.254  -3.2940   1.6843  -0.2550
 JBH  H7   H  HOH1  0   0.456   2.4505   2.0440   0.8419
 JBH  H8   H  HCH1  0   0.249   1.4226   1.7099  -1.0963

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
 JBH  C04  N03  single    1.344  0.020  1.344
 JBH  C04  N05  double    1.286  0.020  1.286
 JBH  N03  C02  single    1.440  0.020  1.440
 JBH  N05  C06  single    1.389  0.020  1.389
 JBH  C02  O01  single    1.408  0.020  1.408
 JBH  C02  C11  single    1.499  0.020  1.499
 JBH  C06  C11  aromatic  1.400  0.020  1.400
 JBH  C06  C07  aromatic  1.400  0.020  1.400
 JBH  C11  C10  aromatic  1.390  0.020  1.390
 JBH  C07  C08  aromatic  1.382  0.020  1.382
 JBH  C10  C09  aromatic  1.385  0.020  1.385
 JBH  C08  C09  aromatic  1.393  0.020  1.393
 JBH  C10  H1   single    0.930  0.020  1.080
 JBH  N03  H2   single    0.860  0.020  1.020
 JBH  C04  H3   single    0.930  0.020  1.080
 JBH  C07  H4   single    0.930  0.020  1.080
 JBH  C08  H5   single    0.930  0.020  1.080
 JBH  C09  H6   single    0.930  0.020  1.080
 JBH  O01  H7   single    0.850  0.020  0.980
 JBH  C02  H8   single    0.970  0.020  1.090

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
 JBH  H1   C10  C11  119.48  3.000
 JBH  H1   C10  C09  119.90  3.000
 JBH  C11  C10  C09  120.62  3.000
 JBH  H7   O01  C02  108.81  3.000
 JBH  H8   C02  C11  111.08  3.000
 JBH  H8   C02  N03  107.83  3.000
 JBH  C11  C02  N03  108.02  3.000
 JBH  H8   C02  O01  110.04  3.000
 JBH  C11  C02  O01  107.43  3.000
 JBH  N03  C02  O01  112.45  3.000
 JBH  H2   N03  C04  117.83  3.000
 JBH  H2   N03  C02  118.30  3.000
 JBH  C04  N03  C02  121.89  3.000
 JBH  H3   C04  N05  119.06  3.000
 JBH  H3   C04  N03  115.25  3.000
 JBH  N05  C04  N03  125.65  3.000
 JBH  C06  N05  C04  115.94  3.000
 JBH  C11  C06  C07  118.74  3.000
 JBH  C07  C06  N05  118.67  3.000
 JBH  C11  C06  N05  122.56  3.000
 JBH  H4   C07  C08  120.67  3.000
 JBH  H4   C07  C06  118.65  3.000
 JBH  C08  C07  C06  120.68  3.000
 JBH  H5   C08  C09  119.99  3.000
 JBH  H5   C08  C07  119.72  3.000
 JBH  C09  C08  C07  120.30  3.000
 JBH  H6   C09  C08  120.34  3.000
 JBH  H6   C09  C10  120.20  3.000
 JBH  C08  C09  C10  119.46  3.000
 JBH  C06  C11  C02  119.04  3.000
 JBH  C06  C11  C10  120.20  3.000
 JBH  C02  C11  C10  120.67  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
 JBH  CONST_01  C07  C06  C11  C10    0.00  0.0  0
 JBH  CONST_02  C07  C08  C09  C10    0.00  0.0  0
 JBH  CONST_03  C09  C10  C11  C06    0.00  0.0  0
 JBH  CONST_04  C09  C08  C07  C06    0.00  0.0  0
 JBH  CONST_05  C11  C06  C07  C08    0.00  0.0  0
 JBH  CONST_06  C11  C10  C09  C08    0.00  0.0  0
 JBH  CONST_08  C06  N05  C04  N03    0.00  0.0  0
 JBH  CONST_09  H5   C08  C09  C10  180.00  0.0  0
 JBH  CONST_10  H1   C10  C11  C02    0.00  0.0  0
 JBH  CONST_11  H4   C07  C06  N05    0.00  0.0  0
 JBH  CONST_12  H6   C09  C08  C07  180.00  0.0  0
 JBH  CONST_14  H2   N03  C04  N05  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JBH  chir_01  C02  N03  O01  C11  positiv

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
 JBH  plan-1  C10  0.020
 JBH  plan-1  C02  0.020
 JBH  plan-1  N03  0.020
 JBH  plan-1  C04  0.020
 JBH  plan-1  N05  0.020
 JBH  plan-1  C06  0.020
 JBH  plan-1  C07  0.020
 JBH  plan-1  C08  0.020
 JBH  plan-1  C09  0.020
 JBH  plan-1  C11  0.020
 JBH  plan-1  H1   0.020
 JBH  plan-1  H2   0.020
 JBH  plan-1  H3   0.020
 JBH  plan-1  H4   0.020
 JBH  plan-1  H5   0.020
 JBH  plan-1  H6   0.020

