# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:05:46 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 5-fluoranyl-3,4-dihydroquinazolin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1NC=Nc2cccc(F)c12
#
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
 JBQ  JBQ  5-fluoranyl-3,4-dihydroquinazolin-4-ol  ligand  19  12  .  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_JBQ
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
 JBQ  C10  C  CH1   0   0.162   1.1942  -1.0324   0.2118
 JBQ  F01  F  F     0  -0.313  -1.4003  -2.0991   0.3284
 JBQ  C02  C  CR6   0   0.544  -1.3085  -0.7705   0.1475
 JBQ  C03  C  CR16  0  -0.435  -2.4675  -0.0423  -0.0088
 JBQ  C04  C  CR16  0  -0.239  -2.3520   1.3310  -0.2086
 JBQ  C05  C  CR16  0  -0.336  -1.1130   1.9411  -0.2372
 JBQ  C06  C  CR6   0   0.245   0.0536   1.1870  -0.0640
 JBQ  N07  N  N     0  -0.492   1.2724   1.8452  -0.0451
 JBQ  C08  C  C1    0   0.132   2.2904   1.1434   0.3126
 JBQ  N09  N  NH1   0  -0.624   2.2751  -0.1658   0.6047
 JBQ  O11  O  OH1   0  -0.650   1.4034  -1.6103  -1.0528
 JBQ  C12  C  CR6   0  -0.199  -0.0474  -0.1975   0.1260
 JBQ  H1   H  HCR6  0   0.276  -3.4324  -0.5308   0.0151
 JBQ  H2   H  HCR6  0   0.267  -3.2472   1.9241  -0.3402
 JBQ  H3   H  HCR6  0   0.255  -1.0250   3.0098  -0.3820
 JBQ  H4   H  H     0   0.278   3.2515   1.6333   0.4304
 JBQ  H5   H  HNH1  0   0.416   3.1367  -0.5921   0.9070
 JBQ  H7   H  HOH1  0   0.458   2.0121  -2.3520  -0.9593
 JBQ  H6   H  HCH1  0   0.256   1.1052  -1.8110   0.9737

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
 JBQ  F01  C02  single    1.344  0.020  1.344
 JBQ  O11  C10  single    1.406  0.020  1.406
 JBQ  C02  C03  aromatic  1.378  0.020  1.378
 JBQ  C02  C12  aromatic  1.385  0.020  1.385
 JBQ  C03  C04  aromatic  1.393  0.020  1.393
 JBQ  C10  C12  single    1.499  0.020  1.499
 JBQ  C10  N09  single    1.440  0.020  1.440
 JBQ  C12  C06  aromatic  1.401  0.020  1.401
 JBQ  C04  C05  aromatic  1.381  0.020  1.381
 JBQ  N09  C08  single    1.341  0.020  1.341
 JBQ  C06  C05  aromatic  1.400  0.020  1.400
 JBQ  C06  N07  single    1.385  0.020  1.385
 JBQ  C08  N07  double    1.287  0.020  1.287
 JBQ  C03  H1   single    0.930  0.020  1.080
 JBQ  C04  H2   single    0.930  0.020  1.080
 JBQ  C05  H3   single    0.930  0.020  1.080
 JBQ  C08  H4   single    0.930  0.020  1.080
 JBQ  N09  H5   single    0.860  0.020  1.020
 JBQ  O11  H7   single    0.850  0.020  0.980
 JBQ  C10  H6   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
 JBQ  H6   C10  C12  111.67  3.000
 JBQ  H6   C10  O11  110.26  3.000
 JBQ  C12  C10  O11  107.50  3.000
 JBQ  H6   C10  N09  107.44  3.000
 JBQ  C12  C10  N09  107.59  3.000
 JBQ  O11  C10  N09  112.40  3.000
 JBQ  C12  C02  C03  123.05  3.000
 JBQ  C12  C02  F01  118.24  3.000
 JBQ  C03  C02  F01  118.71  3.000
 JBQ  H1   C03  C04  121.49  3.000
 JBQ  H1   C03  C02  120.61  3.000
 JBQ  C04  C03  C02  117.89  3.000
 JBQ  H2   C04  C05  119.84  3.000
 JBQ  H2   C04  C03  119.31  3.000
 JBQ  C05  C04  C03  120.85  3.000
 JBQ  H3   C05  C06  118.74  3.000
 JBQ  H3   C05  C04  120.79  3.000
 JBQ  C06  C05  C04  120.47  3.000
 JBQ  C12  C06  N07  122.08  3.000
 JBQ  N07  C06  C05  118.62  3.000
 JBQ  C12  C06  C05  119.27  3.000
 JBQ  C08  N07  C06  116.14  3.000
 JBQ  H4   C08  N09  115.28  3.000
 JBQ  H4   C08  N07  118.98  3.000
 JBQ  N09  C08  N07  125.70  3.000
 JBQ  H5   N09  C08  117.93  3.000
 JBQ  H5   N09  C10  117.97  3.000
 JBQ  C08  N09  C10  122.45  3.000
 JBQ  H7   O11  C10  108.84  3.000
 JBQ  C06  C12  C02  118.45  3.000
 JBQ  C06  C12  C10  119.90  3.000
 JBQ  C02  C12  C10  121.52  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
 JBQ  CONST_01  C05  C04  C03  C02    0.00  0.0  0
 JBQ  CONST_02  C05  C06  C12  C02    0.00  0.0  0
 JBQ  CONST_03  C06  C12  C02  C03    0.00  0.0  0
 JBQ  CONST_04  C06  C05  C04  C03    0.00  0.0  0
 JBQ  CONST_05  C12  C02  C03  C04    0.00  0.0  0
 JBQ  CONST_06  C12  C06  C05  C04    0.00  0.0  0
 JBQ  CONST_08  N09  C08  N07  C06    0.00  0.0  0
 JBQ  CONST_09  F01  C02  C12  C10    0.00  0.0  0
 JBQ  CONST_10  C04  C03  C02  F01  180.00  0.0  0
 JBQ  CONST_11  C06  C12  C02  F01  180.00  0.0  0
 JBQ  CONST_12  H2   C04  C03  C02  180.00  0.0  0
 JBQ  CONST_13  H3   C05  C04  C03  180.00  0.0  0
 JBQ  CONST_14  H1   C03  C04  C05  180.00  0.0  0
 JBQ  CONST_16  H5   N09  C08  N07  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
 JBQ  chir_01  C10  O11  C12  N09  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
 JBQ  plan-1  C10  0.020
 JBQ  plan-1  F01  0.020
 JBQ  plan-1  C02  0.020
 JBQ  plan-1  C03  0.020
 JBQ  plan-1  C04  0.020
 JBQ  plan-1  C05  0.020
 JBQ  plan-1  C06  0.020
 JBQ  plan-1  N07  0.020
 JBQ  plan-1  C08  0.020
 JBQ  plan-1  N09  0.020
 JBQ  plan-1  C12  0.020
 JBQ  plan-1  H1   0.020
 JBQ  plan-1  H2   0.020
 JBQ  plan-1  H3   0.020
 JBQ  plan-1  H4   0.020
 JBQ  plan-1  H5   0.020

