# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:25:47 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc2ncncc2c1
#
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
 QUZ  QUZ  'quinazoline              '  ligand  16  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QUZ
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
 QUZ  C01  C  CR16  0  -0.255  -2.4021   0.7041  -0.0324
 QUZ  C02  C  CR16  0  -0.239  -2.3810  -0.7081  -0.0217
 QUZ  C03  C  CR16  0  -0.301  -1.1990  -1.3996   0.0003
 QUZ  C04  C  CR66  0   0.260   0.0219  -0.6925   0.0125
 QUZ  N05  N  N     0  -0.421   1.1988  -1.3639   0.0336
 QUZ  C06  C  CR16  0   0.035   2.2883  -0.6517   0.0440
 QUZ  N07  N  N     0  -0.401   2.3807   0.6963   0.0360
 QUZ  C08  C  CR16  0  -0.031   1.2551   1.3579   0.0155
 QUZ  C09  C  CR66  0   0.015  -0.0022   0.7193   0.0022
 QUZ  C10  C  CR16  0  -0.290  -1.2310   1.4110  -0.0205
 QUZ  H01  H  HCR6  0   0.272  -3.3515   1.2219  -0.0505
 QUZ  H02  H  HCR6  0   0.273  -3.3179  -1.2496  -0.0318
 QUZ  H03  H  HCR6  0   0.269  -1.1801  -2.4814   0.0078
 QUZ  H06  H  HCR6  0   0.262   3.2310  -1.1879   0.0613
 QUZ  H08  H  HCR6  0   0.282   1.3084   2.4430   0.0088
 QUZ  H10  H  HCR6  0   0.271  -1.2340   2.4939  -0.0283

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
 QUZ  C01  C02  aromatic  1.412  0.020  1.412
 QUZ  C01  C10  aromatic  1.368  0.020  1.368
 QUZ  C02  C03  aromatic  1.370  0.020  1.370
 QUZ  C03  C04  aromatic  1.411  0.020  1.411
 QUZ  C04  N05  aromatic  1.355  0.020  1.355
 QUZ  C04  C09  aromatic  1.412  0.020  1.412
 QUZ  N05  C06  aromatic  1.302  0.020  1.302
 QUZ  C06  N07  aromatic  1.351  0.020  1.351
 QUZ  N07  C08  aromatic  1.306  0.020  1.306
 QUZ  C08  C09  aromatic  1.410  0.020  1.410
 QUZ  C09  C10  aromatic  1.410  0.020  1.410
 QUZ  C01  H01  single    0.930  0.020  1.080
 QUZ  C02  H02  single    0.930  0.020  1.080
 QUZ  C03  H03  single    0.930  0.020  1.080
 QUZ  C06  H06  single    0.930  0.020  1.080
 QUZ  C08  H08  single    0.930  0.020  1.080
 QUZ  C10  H10  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
 QUZ  H01  C01  C10  120.28  3.000
 QUZ  H01  C01  C02  119.47  3.000
 QUZ  C10  C01  C02  120.25  3.000
 QUZ  H02  C02  C03  119.65  3.000
 QUZ  H02  C02  C01  119.16  3.000
 QUZ  C03  C02  C01  121.19  3.000
 QUZ  H03  C03  C04  119.07  3.000
 QUZ  H03  C03  C02  121.33  3.000
 QUZ  C04  C03  C02  119.60  3.000
 QUZ  C09  C04  N05  120.68  3.000
 QUZ  C09  C04  C03  119.10  3.000
 QUZ  N05  C04  C03  120.22  3.000
 QUZ  C06  N05  C04  117.12  3.000
 QUZ  H06  C06  N07  115.72  3.000
 QUZ  H06  C06  N05  117.20  3.000
 QUZ  N07  C06  N05  127.09  3.000
 QUZ  C08  N07  C06  116.53  3.000
 QUZ  H08  C08  C09  119.73  3.000
 QUZ  H08  C08  N07  117.64  3.000
 QUZ  C09  C08  N07  122.63  3.000
 QUZ  C10  C09  C08  123.70  3.000
 QUZ  C10  C09  C04  120.35  3.000
 QUZ  C08  C09  C04  115.94  3.000
 QUZ  H10  C10  C09  119.54  3.000
 QUZ  H10  C10  C01  120.95  3.000
 QUZ  C09  C10  C01  119.51  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
 QUZ  CONST_01  C04  C03  C02  C01    0.00  0.0  0
 QUZ  CONST_02  C04  C09  C10  C01    0.00  0.0  0
 QUZ  CONST_03  C08  C09  C10  C01  180.00  0.0  0
 QUZ  CONST_04  C09  C10  C01  C02    0.00  0.0  0
 QUZ  CONST_05  N05  C04  C03  C02  180.00  0.0  0
 QUZ  CONST_06  C09  C04  C03  C02    0.00  0.0  0
 QUZ  CONST_07  C10  C01  C02  C03    0.00  0.0  0
 QUZ  CONST_08  C06  N05  C04  C03  180.00  0.0  0
 QUZ  CONST_09  C08  C09  C04  C03  180.00  0.0  0
 QUZ  CONST_10  C10  C09  C04  C03    0.00  0.0  0
 QUZ  CONST_11  N07  C06  N05  C04    0.00  0.0  0
 QUZ  CONST_12  N07  C08  C09  C04    0.00  0.0  0
 QUZ  CONST_13  C08  C09  C04  N05    0.00  0.0  0
 QUZ  CONST_14  C10  C09  C04  N05  180.00  0.0  0
 QUZ  CONST_15  C08  N07  C06  N05    0.00  0.0  0
 QUZ  CONST_16  C09  C04  N05  C06    0.00  0.0  0
 QUZ  CONST_17  C09  C08  N07  C06    0.00  0.0  0
 QUZ  CONST_18  C10  C09  C08  N07  180.00  0.0  0
 QUZ  CONST_19  H03  C03  C02  C01  180.00  0.0  0
 QUZ  CONST_20  H10  C10  C01  C02  180.00  0.0  0
 QUZ  CONST_21  H01  C01  C02  C03  180.00  0.0  0
 QUZ  CONST_22  H02  C02  C03  C04  180.00  0.0  0
 QUZ  CONST_23  H06  C06  N05  C04  180.00  0.0  0
 QUZ  CONST_24  H08  C08  C09  C04  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
 QUZ  plan-1  C01  0.020
 QUZ  plan-1  C02  0.020
 QUZ  plan-1  C03  0.020
 QUZ  plan-1  C04  0.020
 QUZ  plan-1  N05  0.020
 QUZ  plan-1  C06  0.020
 QUZ  plan-1  N07  0.020
 QUZ  plan-1  C08  0.020
 QUZ  plan-1  C09  0.020
 QUZ  plan-1  C10  0.020
 QUZ  plan-1  H01  0.020
 QUZ  plan-1  H02  0.020
 QUZ  plan-1  H03  0.020
 QUZ  plan-1  H06  0.020
 QUZ  plan-1  H08  0.020
 QUZ  plan-1  H10  0.020

