# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 22:32:06 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  26  16  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.658   2.7531   0.0763  -1.8386
 O4Y  C2   C  CH1   0  -0.273   2.1278   0.4520  -0.4964
 O4Y  C3   C  C     0   0.571   2.8830  -0.1179   0.6937
 O4Y  O1   O  OH1   0  -0.583   4.1488   0.2583   0.6733
 O4Y  O2   O  O     0  -0.421   2.3902  -0.8121   1.5430
 O4Y  N1   N  NR6   0  -0.519   0.7262   0.0668  -0.4032
 O4Y  C4   C  CR16  0   0.163   0.3849  -1.2412  -0.5977
 O4Y  N2   N  N     0  -0.465  -0.7932  -1.7295  -0.5130
 O4Y  C5   C  CR66  0   0.246  -1.8134  -0.8645  -0.1892
 O4Y  C6   C  CR16  0  -0.309  -3.1192  -1.3607  -0.0904
 O4Y  C7   C  CR16  0  -0.237  -4.1558  -0.5121   0.2321
 O4Y  C8   C  CR16  0  -0.257  -3.9187   0.8477   0.4630
 O4Y  C9   C  CR16  0  -0.275  -2.6388   1.3486   0.3707
 O4Y  C10  C  CR66  0  -0.099  -1.5783   0.4970   0.0448
 O4Y  C11  C  CR6   0   0.598  -0.2193   1.0174  -0.0431
 O4Y  O3   O  O     0  -0.454   0.0889   2.1751   0.1709
 O4Y  H1   H  HCH3  0   0.246   2.8572  -0.9995  -1.9729
 O4Y  H2   H  HCH3  0   0.266   2.1389   0.4698  -2.6467
 O4Y  H3   H  HCH3  0   0.269   3.7417   0.5208  -1.9266
 O4Y  H4   H  HCH1  0   0.333   2.1597   1.5388  -0.4052
 O4Y  H5   H  HOH1  0   0.491   4.6241  -0.1130   1.4322
 O4Y  H6   H  HCR6  0   0.294   1.2008  -1.9040  -0.8584
 O4Y  H7   H  HCR6  0   0.268  -3.2931  -2.4133  -0.2720
 O4Y  H8   H  HCR6  0   0.271  -5.1632  -0.9004   0.3070
 O4Y  H9   H  HCR6  0   0.268  -4.7414   1.5040   0.7129
 O4Y  H10  H  HCR6  0   0.268  -2.4492   2.3990   0.5462

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  1.378  0.020  1.378
 O4Y  C8   C9   aromatic  1.378  0.020  1.378
 O4Y  C6   C5   aromatic  1.400  0.020  1.400
 O4Y  C9   C10  aromatic  1.399  0.020  1.399
 O4Y  C5   C10  aromatic  1.401  0.020  1.401
 O4Y  C5   N2   single    1.376  0.020  1.376
 O4Y  C10  C11  single    1.458  0.020  1.458
 O4Y  N2   C4   double    1.278  0.020  1.278
 O4Y  O2   C3   double    1.202  0.020  1.202
 O4Y  C11  O3   double    1.217  0.020  1.217
 O4Y  C11  N1   single    1.388  0.020  1.388
 O4Y  C4   N1   single    1.366  0.020  1.366
 O4Y  N1   C2   single    1.457  0.020  1.457
 O4Y  C3   C2   single    1.520  0.020  1.520
 O4Y  C3   O1   single    1.321  0.020  1.321
 O4Y  C2   C1   single    1.528  0.020  1.528
 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  O1   H5   single    0.850  0.020  0.980
 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   107.76  3.000
 O4Y  H3   C1   H1   107.87  3.000
 O4Y  H2   C1   H1   108.63  3.000
 O4Y  H3   C1   C2   110.04  3.000
 O4Y  H2   C1   C2   109.41  3.000
 O4Y  H1   C1   C2   112.98  3.000
 O4Y  H4   C2   N1   106.64  3.000
 O4Y  H4   C2   C3   107.06  3.000
 O4Y  N1   C2   C3   109.19  3.000
 O4Y  H4   C2   C1   107.84  3.000
 O4Y  C3   C2   C1   113.10  3.000
 O4Y  N1   C2   C1   112.65  3.000
 O4Y  O2   C3   O1   124.62  3.000
 O4Y  O1   C3   C2   110.93  3.000
 O4Y  O2   C3   C2   124.45  3.000
 O4Y  H5   O1   C3   110.42  3.000
 O4Y  C11  N1   C4   121.51  3.000
 O4Y  C4   N1   C2   118.99  3.000
 O4Y  C11  N1   C2   119.39  3.000
 O4Y  H6   C4   N2   118.46  3.000
 O4Y  H6   C4   N1   115.61  3.000
 O4Y  N2   C4   N1   125.93  3.000
 O4Y  C5   N2   C4   117.31  3.000
 O4Y  C10  C5   C6   119.27  3.000
 O4Y  C10  C5   N2   121.71  3.000
 O4Y  C6   C5   N2   119.02  3.000
 O4Y  H7   C6   C7   121.16  3.000
 O4Y  H7   C6   C5   118.86  3.000
 O4Y  C7   C6   C5   119.99  3.000
 O4Y  H8   C7   C8   119.66  3.000
 O4Y  H8   C7   C6   119.70  3.000
 O4Y  C8   C7   C6   120.63  3.000
 O4Y  H9   C8   C9   120.10  3.000
 O4Y  H9   C8   C7   119.92  3.000
 O4Y  C9   C8   C7   119.98  3.000
 O4Y  H10  C9   C10  119.75  3.000
 O4Y  H10  C9   C8   120.34  3.000
 O4Y  C10  C9   C8   119.91  3.000
 O4Y  C11  C10  C9   120.24  3.000
 O4Y  C11  C10  C5   119.54  3.000
 O4Y  C9   C10  C5   120.22  3.000
 O4Y  O3   C11  C10  124.40  3.000
 O4Y  O3   C11  N1   121.64  3.000
 O4Y  C10  C11  N1   113.96  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
 O4Y  CONST_19  H5   O1   C3   C2  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
 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
 O4Y  plan-2  H5   0.020

