# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:25:08 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O
#
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
 O4Y  O4Y  '(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid'  ligand  25  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O4Y
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
 O4Y  C1   C  CH3    0  -0.652   2.7294   0.1800  -1.8543
 O4Y  C2   C  CH1    0  -0.279   2.1516   0.4520  -0.4710
 O4Y  C3   C  C      0   0.436   2.9616  -0.2185   0.6729
 O4Y  O1   O  OC    -1  -0.598   4.1862  -0.0124   0.6245
 O4Y  O2   O  O      0  -0.585   2.3283  -0.8622   1.5259
 O4Y  N1   N  NR6    0  -0.498   0.7354   0.0852  -0.4041
 O4Y  C4   C  CR16   0   0.162   0.4124  -1.2318  -0.5138
 O4Y  N2   N  N      0  -0.478  -0.7621  -1.7366  -0.4128
 O4Y  C5   C  CR6    0   0.243  -1.7939  -0.8681  -0.1504
 O4Y  C6   C  C1     0  -0.313  -3.0954  -1.3729  -0.0202
 O4Y  C7   C  C1     0  -0.240  -4.1443  -0.5189   0.2398
 O4Y  C8   C  C1     0  -0.261  -3.9260   0.8575   0.3758
 O4Y  C9   C  C1     0  -0.278  -2.6524   1.3669   0.2509
 O4Y  C10  C  CR6    0  -0.106  -1.5783   0.5097  -0.0115
 O4Y  C11  C  CR6    0   0.582  -0.2245   1.0408  -0.1351
 O4Y  O3   O  O      0  -0.469   0.0549   2.2227  -0.0150
 O4Y  H1   H  HCH3   0   0.227   2.7472  -0.8835  -2.0969
 O4Y  H2   H  HCH3   0   0.235   2.1557   0.6951  -2.6249
 O4Y  H3   H  HCH3   0   0.245   3.7532   0.5433  -1.8967
 O4Y  H4   H  HCH1   0   0.282   2.1906   1.5277  -0.2984
 O4Y  H6   H  HCR6   0   0.287   1.2390  -1.8952  -0.7331
 O4Y  H7   H  H      0   0.263  -3.2546  -2.4381  -0.1276
 O4Y  H8   H  H      0   0.267  -5.1467  -0.9145   0.3401
 O4Y  H9   H  H      0   0.264  -4.7578   1.5186   0.5783
 O4Y  H10  H  H      0   0.263  -2.4768   2.4294   0.3543

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
 O4Y  C7   C8   aromatic  1.400  0.020  1.400
 O4Y  C7   C6   aromatic  1.377  0.020  1.377
 O4Y  C8   C9   aromatic  1.377  0.020  1.377
 O4Y  C6   C5   aromatic  1.402  0.020  1.402
 O4Y  C9   C10  aromatic  1.399  0.020  1.399
 O4Y  C5   C10  aromatic  1.401  0.020  1.401
 O4Y  C5   N2   single    1.374  0.020  1.374
 O4Y  C10  C11  single    1.459  0.020  1.459
 O4Y  N2   C4   double    1.282  0.020  1.282
 O4Y  O2   C3   deloc     1.242  0.020  1.242
 O4Y  C11  O3   double    1.220  0.020  1.220
 O4Y  C11  N1   single    1.381  0.020  1.381
 O4Y  C4   N1   single    1.360  0.020  1.360
 O4Y  N1   C2   single    1.464  0.020  1.464
 O4Y  C3   C2   single    1.554  0.020  1.554
 O4Y  C3   O1   deloc     1.243  0.020  1.243
 O4Y  C2   C1   single    1.524  0.020  1.524
 O4Y  C1   H1   single    0.970  0.020  1.090
 O4Y  C1   H2   single    0.970  0.020  1.090
 O4Y  C1   H3   single    0.970  0.020  1.090
 O4Y  C2   H4   single    0.970  0.020  1.090
 O4Y  C4   H6   single    0.930  0.020  1.080
 O4Y  C6   H7   single    0.930  0.020  1.080
 O4Y  C7   H8   single    0.930  0.020  1.080
 O4Y  C8   H9   single    0.930  0.020  1.080
 O4Y  C9   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
 O4Y  H3   C1   H2   108.07  3.000
 O4Y  H3   C1   H1   107.57  3.000
 O4Y  H2   C1   H1   108.18  3.000
 O4Y  H3   C1   C2   109.44  3.000
 O4Y  H2   C1   C2   110.97  3.000
 O4Y  H1   C1   C2   112.46  3.000
 O4Y  H4   C2   N1   105.93  3.000
 O4Y  H4   C2   C3   106.89  3.000
 O4Y  N1   C2   C3   111.25  3.000
 O4Y  H4   C2   C1   107.84  3.000
 O4Y  C3   C2   C1   113.19  3.000
 O4Y  N1   C2   C1   111.32  3.000
 O4Y  O2   C3   O1   127.96  3.000
 O4Y  O1   C3   C2   114.42  3.000
 O4Y  O2   C3   C2   117.61  3.000
 O4Y  C11  N1   C4   121.37  3.000
 O4Y  C4   N1   C2   117.93  3.000
 O4Y  C11  N1   C2   120.52  3.000
 O4Y  H6   C4   N2   118.30  3.000
 O4Y  H6   C4   N1   115.37  3.000
 O4Y  N2   C4   N1   126.31  3.000
 O4Y  C5   N2   C4   117.00  3.000
 O4Y  C10  C5   C6   119.19  3.000
 O4Y  C10  C5   N2   121.66  3.000
 O4Y  C6   C5   N2   119.16  3.000
 O4Y  H7   C6   C7   121.13  3.000
 O4Y  H7   C6   C5   118.79  3.000
 O4Y  C7   C6   C5   120.08  3.000
 O4Y  H8   C7   C8   119.65  3.000
 O4Y  H8   C7   C6   119.75  3.000
 O4Y  C8   C7   C6   120.61  3.000
 O4Y  H9   C8   C9   120.13  3.000
 O4Y  H9   C8   C7   119.94  3.000
 O4Y  C9   C8   C7   119.93  3.000
 O4Y  H10  C9   C10  119.67  3.000
 O4Y  H10  C9   C8   120.31  3.000
 O4Y  C10  C9   C8   120.02  3.000
 O4Y  C11  C10  C9   120.34  3.000
 O4Y  C11  C10  C5   119.48  3.000
 O4Y  C9   C10  C5   120.18  3.000
 O4Y  O3   C11  C10  123.80  3.000
 O4Y  O3   C11  N1   122.02  3.000
 O4Y  C10  C11  N1   114.17  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
 O4Y  CONST_01  C8   C7   C6   C5    0.00  0.0  0
 O4Y  CONST_02  C8   C9   C10  C5    0.00  0.0  0
 O4Y  CONST_03  C9   C8   C7   C6    0.00  0.0  0
 O4Y  CONST_04  C9   C10  C5   C6    0.00  0.0  0
 O4Y  CONST_05  C10  C9   C8   C7    0.00  0.0  0
 O4Y  CONST_06  C10  C5   C6   C7    0.00  0.0  0
 O4Y  CONST_07  C5   N2   C4   N1    0.00  0.0  0
 O4Y  CONST_08  C10  C11  N1   C4    0.00  0.0  0
 O4Y  CONST_09  C11  N1   C4   N2    0.00  0.0  0
 O4Y  CONST_10  C10  C11  N1   C2  180.00  0.0  0
 O4Y  CONST_11  N2   C4   N1   C2  180.00  0.0  0
 O4Y  CONST_12  O3   C11  N1   C4  180.00  0.0  0
 O4Y  CONST_13  H7   C6   C5   N2    0.00  0.0  0
 O4Y  CONST_14  H8   C7   C6   C5  180.00  0.0  0
 O4Y  CONST_15  H10  C9   C10  C5  180.00  0.0  0
 O4Y  CONST_16  H9   C8   C7   C6  180.00  0.0  0
 O4Y  CONST_17  H6   C4   N2   C5  180.00  0.0  0
 O4Y  CONST_18  O3   C11  N1   C2    0.00  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
 O4Y  chir_01  C2  N1  C3  C1  negativ

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
 O4Y  plan-1  C2   0.020
 O4Y  plan-1  N1   0.020
 O4Y  plan-1  C4   0.020
 O4Y  plan-1  N2   0.020
 O4Y  plan-1  C5   0.020
 O4Y  plan-1  C6   0.020
 O4Y  plan-1  C7   0.020
 O4Y  plan-1  C8   0.020
 O4Y  plan-1  C9   0.020
 O4Y  plan-1  C10  0.020
 O4Y  plan-1  C11  0.020
 O4Y  plan-1  O3   0.020
 O4Y  plan-1  H6   0.020
 O4Y  plan-1  H7   0.020
 O4Y  plan-1  H8   0.020
 O4Y  plan-1  H9   0.020
 O4Y  plan-1  H10  0.020
 O4Y  plan-2  C2   0.020
 O4Y  plan-2  C3   0.020
 O4Y  plan-2  O1   0.020
 O4Y  plan-2  O2   0.020

