# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 15:36:16 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (4-oxoquinazolin-3(4H)-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1C=Nc2ccccc2C1=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
 KKG  KKG  '(4-oxoquinazolin-3(4H)-yl)acetic acid'  ligand  23  15  .  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_KKG
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
 KKG  C1  C  C     0   0.552   3.0276   0.1165  -0.4124
 KKG  C2  C  CR16  0   0.155   0.3638  -1.6785   0.5834
 KKG  C3  C  CR66  0   0.246  -1.7183  -0.9170   0.1050
 KKG  C4  C  CR16  0  -0.310  -3.0686  -1.1920  -0.1460
 KKG  C5  C  CR16  0  -0.236  -3.9484  -0.1604  -0.3905
 KKG  C6  C  CR16  0  -0.257  -3.5082   1.1682  -0.3940
 KKG  O1  O  OH1   0  -0.584   4.2591   0.5205  -0.1558
 KKG  N1  N  N     0  -0.460  -0.8591  -1.9649   0.3474
 KKG  C9  C  CR6   0   0.597   0.1233   0.7040   0.3570
 KKG  N   N  NR6   0  -0.513   0.8893  -0.4201   0.6221
 KKG  C   C  CH2   0  -0.450   2.2982  -0.2297   0.8682
 KKG  O   O  O     0  -0.426   2.5534   0.0048  -1.5106
 KKG  C8  C  CR66  0  -0.097  -1.2808   0.4155   0.1020
 KKG  C7  C  CR16  0  -0.273  -2.1828   1.4539  -0.1511
 KKG  H1  H  HCR6  0   0.297   1.0694  -2.4768   0.7817
 KKG  H2  H  HCR6  0   0.269  -3.4014  -2.2219  -0.1435
 KKG  H3  H  HCR6  0   0.271  -4.9907  -0.3796  -0.5816
 KKG  H4  H  HCR6  0   0.268  -4.2091   1.9687  -0.5875
 KKG  H5  H  HOH1  0   0.490   4.7330   0.7065  -0.9808
 KKG  H6  H  HCH2  0   0.328   2.7177  -1.1547   1.2684
 KKG  H7  H  HCH2  0   0.320   2.4556   0.5415   1.6216
 KKG  H8  H  HCR6  0   0.268  -1.8343   2.4781  -0.1519
 KKG  O2  O  O     0  -0.455   0.6283   1.8114   0.3572

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
 KKG  C5  C6  aromatic  1.400  0.020  1.400
 KKG  C5  C4  aromatic  1.378  0.020  1.378
 KKG  C6  C7  aromatic  1.377  0.020  1.377
 KKG  C4  C3  aromatic  1.401  0.020  1.401
 KKG  C7  C8  aromatic  1.398  0.020  1.398
 KKG  C3  N1  single    1.377  0.020  1.377
 KKG  C3  C8  aromatic  1.403  0.020  1.403
 KKG  N1  C2  double    1.278  0.020  1.278
 KKG  C8  C9  single    1.456  0.020  1.456
 KKG  C2  N   single    1.364  0.020  1.364
 KKG  O   C1  double    1.201  0.020  1.201
 KKG  C9  N   single    1.386  0.020  1.386
 KKG  C9  O2  double    1.217  0.020  1.217
 KKG  N   C   single    1.443  0.020  1.443
 KKG  C1  C   single    1.514  0.020  1.514
 KKG  C1  O1  single    1.321  0.020  1.321
 KKG  C2  H1  single    0.930  0.020  1.080
 KKG  C4  H2  single    0.930  0.020  1.080
 KKG  C5  H3  single    0.930  0.020  1.080
 KKG  C6  H4  single    0.930  0.020  1.080
 KKG  O1  H5  single    0.850  0.020  0.980
 KKG  C   H6  single    0.970  0.020  1.090
 KKG  C   H7  single    0.970  0.020  1.090
 KKG  C7  H8  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
 KKG  O   C1  C   124.18  3.000
 KKG  C   C1  O1  110.78  3.000
 KKG  O   C1  O1  125.02  3.000
 KKG  H1  C2  N   115.06  3.000
 KKG  H1  C2  N1  119.45  3.000
 KKG  N   C2  N1  125.49  3.000
 KKG  C8  C3  N1  121.93  3.000
 KKG  C8  C3  C4  119.13  3.000
 KKG  N1  C3  C4  118.93  3.000
 KKG  H2  C4  C5  121.10  3.000
 KKG  H2  C4  C3  118.87  3.000
 KKG  C5  C4  C3  120.03  3.000
 KKG  H3  C5  C6  119.66  3.000
 KKG  H3  C5  C4  119.66  3.000
 KKG  C6  C5  C4  120.69  3.000
 KKG  H4  C6  C7  120.11  3.000
 KKG  H4  C6  C5  119.95  3.000
 KKG  C7  C6  C5  119.94  3.000
 KKG  H5  O1  C1  110.43  3.000
 KKG  C3  N1  C2  117.33  3.000
 KKG  C8  C9  N   113.94  3.000
 KKG  N   C9  O2  120.58  3.000
 KKG  C8  C9  O2  125.48  3.000
 KKG  C   N   C9  117.73  3.000
 KKG  C   N   C2  120.18  3.000
 KKG  C9  N   C2  122.00  3.000
 KKG  H7  C   H6  106.90  3.000
 KKG  H7  C   N   110.64  3.000
 KKG  H6  C   N   109.02  3.000
 KKG  H7  C   C1  110.70  3.000
 KKG  H6  C   C1  108.59  3.000
 KKG  N   C   C1  110.88  3.000
 KKG  C7  C8  C9  120.44  3.000
 KKG  C9  C8  C3  119.25  3.000
 KKG  C7  C8  C3  120.31  3.000
 KKG  H8  C7  C8  119.69  3.000
 KKG  H8  C7  C6  120.41  3.000
 KKG  C8  C7  C6  119.90  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
 KKG  CONST_01  C6  C5  C4  C3    0.00   0.0  0
 KKG  CONST_02  C6  C7  C8  C3    0.00   0.0  0
 KKG  CONST_03  C7  C6  C5  C4    0.00   0.0  0
 KKG  CONST_04  C7  C8  C3  C4    0.00   0.0  0
 KKG  CONST_05  C8  C7  C6  C5    0.00   0.0  0
 KKG  CONST_06  C8  C3  C4  C5    0.00   0.0  0
 KKG  CONST_07  C8  C9  N   C2    0.00   0.0  0
 KKG  CONST_08  N   C2  N1  C3    0.00   0.0  0
 KKG  CONST_09  C9  N   C2  N1    0.00   0.0  0
 KKG  CONST_10  O2  C9  N   C2  180.00   0.0  0
 KKG  CONST_11  C   N   C2  N1  180.00   0.0  0
 KKG  CONST_12  C8  C9  N   C   180.00   0.0  0
 KKG  CONST_13  H3  C5  C4  C3  180.00   0.0  0
 KKG  CONST_14  H8  C7  C8  C3  180.00   0.0  0
 KKG  CONST_15  H4  C6  C5  C4  180.00   0.0  0
 KKG  CONST_16  H2  C4  C5  C6  180.00   0.0  0
 KKG  CONST_17  H1  C2  N1  C3  180.00   0.0  0
 KKG  CONST_18  C   N   C9  O2    0.00   0.0  0
 KKG  CONST_19  H5  O1  C1  C   180.00   0.0  0
 KKG  Var_01    C2  N   C   C1  103.85  30.0  2
 KKG  Var_02    N   C   C1  O1  168.89  30.0  3

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
 KKG  plan-1  C2  0.020
 KKG  plan-1  C3  0.020
 KKG  plan-1  C4  0.020
 KKG  plan-1  C5  0.020
 KKG  plan-1  C6  0.020
 KKG  plan-1  N1  0.020
 KKG  plan-1  C9  0.020
 KKG  plan-1  N   0.020
 KKG  plan-1  C   0.020
 KKG  plan-1  C8  0.020
 KKG  plan-1  C7  0.020
 KKG  plan-1  H1  0.020
 KKG  plan-1  H2  0.020
 KKG  plan-1  H3  0.020
 KKG  plan-1  H4  0.020
 KKG  plan-1  H8  0.020
 KKG  plan-1  O2  0.020
 KKG  plan-2  C1  0.020
 KKG  plan-2  O1  0.020
 KKG  plan-2  C   0.020
 KKG  plan-2  O   0.020
 KKG  plan-2  H5  0.020

