# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:16:02 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-aminoquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ccccc2C(=O)N1
#
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
 AQO  AQO  2-aminoquinazolin-4(3H)-one  ligand  19  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AQO
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
 AQO  C1   C  CR16  0  -0.274  -0.2780  -0.0500  -2.9651
 AQO  C2   C  CR16  0  -0.237   1.1129  -0.0542  -2.7980
 AQO  C3   C  CR16  0  -0.329   1.6767  -0.0375  -1.5422
 AQO  C4   C  CR66  0   0.274   0.8646  -0.0156  -0.3945
 AQO  N5   N  N     0  -0.523   1.4604  -0.0024   0.8341
 AQO  C6   C  CR6   0   0.663   0.6871   0.0242   1.8756
 AQO  N7   N  NH2   0  -0.832   1.2058   0.0814   3.1117
 AQO  N8   N  NR16  0  -0.716  -0.6793   0.0329   1.7913
 AQO  C9   C  CR6   0   0.549  -1.3822   0.0137   0.6070
 AQO  O10  O  OC    0  -0.458  -2.6009   0.0204   0.6057
 AQO  C11  C  CR66  0  -0.131  -0.5309  -0.0113  -0.5725
 AQO  C12  C  CR16  0  -0.275  -1.0906  -0.0289  -1.8542
 AQO  HC1  H  HCR6  0   0.259  -0.7067  -0.0637  -3.9580
 AQO  HC2  H  HCR6  0   0.263   1.7562  -0.0710  -3.6684
 AQO  HC3  H  HCR6  0   0.257   2.7520  -0.0414  -1.4179
 AQO  H71  H  HNH2  0   0.410   2.1967  -0.0623   3.2075
 AQO  H72  H  HNH2  0   0.413   0.6431  -0.1177   3.9214
 AQO  H8   H  HNR6  0   0.425  -1.2267   0.0662   2.6421
 AQO  H12  H  HCR6  0   0.263  -2.1674  -0.0258  -1.9626

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
 AQO  C1   C2   aromatic  1.401  0.020  1.401
 AQO  C1   C12  aromatic  1.377  0.020  1.377
 AQO  C1   HC1  single    0.930  0.020  1.080
 AQO  C2   C3   aromatic  1.377  0.020  1.377
 AQO  C2   HC2  single    0.930  0.020  1.080
 AQO  C3   C4   aromatic  1.406  0.020  1.406
 AQO  C3   HC3  single    0.930  0.020  1.080
 AQO  C4   N5   aromatic  1.366  0.020  1.366
 AQO  C4   C11  aromatic  1.407  0.020  1.407
 AQO  N5   C6   aromatic  1.297  0.020  1.297
 AQO  C6   N7   single    1.342  0.020  1.342
 AQO  C6   N8   aromatic  1.369  0.020  1.369
 AQO  N7   H71  single    0.890  0.020  1.040
 AQO  N7   H72  single    0.890  0.020  1.040
 AQO  N8   C9   aromatic  1.377  0.020  1.377
 AQO  N8   H8   single    0.860  0.020  1.020
 AQO  C9   O10  double    1.219  0.020  1.219
 AQO  C9   C11  aromatic  1.455  0.020  1.455
 AQO  C11  C12  aromatic  1.399  0.020  1.399
 AQO  C12  H12  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
 AQO  HC1  C1   C12  120.46  3.000
 AQO  HC1  C1   C2   120.20  3.000
 AQO  C12  C1   C2   119.33  3.000
 AQO  HC2  C2   C3   119.35  3.000
 AQO  HC2  C2   C1   119.62  3.000
 AQO  C3   C2   C1   121.03  3.000
 AQO  HC3  C3   C4   118.69  3.000
 AQO  HC3  C3   C2   120.77  3.000
 AQO  C4   C3   C2   120.54  3.000
 AQO  C11  C4   N5   123.13  3.000
 AQO  C11  C4   C3   118.01  3.000
 AQO  N5   C4   C3   118.85  3.000
 AQO  C6   N5   C4   117.54  3.000
 AQO  N8   C6   N7   116.26  3.000
 AQO  N8   C6   N5   123.06  3.000
 AQO  N7   C6   N5   120.66  3.000
 AQO  H72  N7   H71  116.50  3.000
 AQO  H72  N7   C6   121.12  3.000
 AQO  H71  N7   C6   117.55  3.000
 AQO  H8   N8   C9   116.57  3.000
 AQO  H8   N8   C6   119.22  3.000
 AQO  C9   N8   C6   124.21  3.000
 AQO  C11  C9   O10  125.75  3.000
 AQO  C11  C9   N8   113.50  3.000
 AQO  O10  C9   N8   120.75  3.000
 AQO  C12  C11  C9   120.60  3.000
 AQO  C12  C11  C4   120.85  3.000
 AQO  C9   C11  C4   118.55  3.000
 AQO  H12  C12  C11  119.33  3.000
 AQO  H12  C12  C1   120.44  3.000
 AQO  C11  C12  C1   120.23  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
 AQO  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 AQO  CONST_02  C4   C11  C12  C1     0.00  0.0  0
 AQO  CONST_03  C9   C11  C12  C1   180.00  0.0  0
 AQO  CONST_04  C11  C12  C1   C2     0.00  0.0  0
 AQO  CONST_05  N5   C4   C3   C2   180.00  0.0  0
 AQO  CONST_06  C11  C4   C3   C2     0.00  0.0  0
 AQO  CONST_07  C12  C1   C2   C3     0.00  0.0  0
 AQO  CONST_08  C6   N5   C4   C3   180.00  0.0  0
 AQO  CONST_09  C9   C11  C4   C3   180.00  0.0  0
 AQO  CONST_10  C12  C11  C4   C3     0.00  0.0  0
 AQO  CONST_11  N8   C6   N5   C4     0.00  0.0  0
 AQO  CONST_12  N8   C9   C11  C4     0.00  0.0  0
 AQO  CONST_13  C9   C11  C4   N5     0.00  0.0  0
 AQO  CONST_14  C12  C11  C4   N5   180.00  0.0  0
 AQO  CONST_15  C9   N8   C6   N5     0.00  0.0  0
 AQO  CONST_16  C11  C4   N5   C6     0.00  0.0  0
 AQO  CONST_17  C11  C9   N8   C6     0.00  0.0  0
 AQO  CONST_18  C12  C11  C9   N8   180.00  0.0  0
 AQO  CONST_19  N7   C6   N5   C4   180.00  0.0  0
 AQO  CONST_20  O10  C9   C11  C4   180.00  0.0  0
 AQO  CONST_21  O10  C9   N8   C6   180.00  0.0  0
 AQO  CONST_22  C9   N8   C6   N7   180.00  0.0  0
 AQO  CONST_23  C12  C11  C9   O10    0.00  0.0  0
 AQO  CONST_24  HC3  C3   C2   C1   180.00  0.0  0
 AQO  CONST_25  H12  C12  C1   C2   180.00  0.0  0
 AQO  CONST_26  HC1  C1   C2   C3   180.00  0.0  0
 AQO  CONST_27  HC2  C2   C3   C4   180.00  0.0  0
 AQO  CONST_28  H8   N8   C6   N5   180.00  0.0  0
 AQO  CONST_29  H71  N7   C6   N5     0.00  0.0  0
 AQO  CONST_30  H72  N7   C6   N5   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
 AQO  plan-1  C1   0.020
 AQO  plan-1  C2   0.020
 AQO  plan-1  C3   0.020
 AQO  plan-1  C4   0.020
 AQO  plan-1  N5   0.020
 AQO  plan-1  C6   0.020
 AQO  plan-1  N7   0.020
 AQO  plan-1  N8   0.020
 AQO  plan-1  C9   0.020
 AQO  plan-1  O10  0.020
 AQO  plan-1  C11  0.020
 AQO  plan-1  C12  0.020
 AQO  plan-1  HC1  0.020
 AQO  plan-1  HC2  0.020
 AQO  plan-1  HC3  0.020
 AQO  plan-1  H8   0.020
 AQO  plan-1  H12  0.020
 AQO  plan-2  C6   0.020
 AQO  plan-2  N7   0.020
 AQO  plan-2  H71  0.020
 AQO  plan-2  H72  0.020

