# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 02:49:40 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=Nc2ccccc2C1=O)CCC(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
 EYA  EYA  '3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid'  ligand  28  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EYA
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
 EYA  C1   C  CR6    0   0.515   0.4304  -0.3998  -0.0634
 EYA  C2   C  CH2    0  -0.551   1.9195  -0.5829  -0.0851
 EYA  C3   C  CH2    0  -0.583   2.7027   0.7060   0.0754
 EYA  C4   C  C      0   0.422   4.2308   0.5214   0.1092
 EYA  C5   C  CR66   0   0.258  -1.4194   0.9483  -0.0303
 EYA  C6   C  CR16   0  -0.317  -1.9538   2.2455  -0.0454
 EYA  C7   C  CR16   0  -0.239  -3.3176   2.4307  -0.0069
 EYA  C8   C  CR16   0  -0.263  -4.1857   1.3327   0.0499
 EYA  O1   O  O      0  -0.607   4.6854  -0.6371   0.0319
 EYA  N1   N  N      0  -0.479  -0.0598   0.7894  -0.0596
 EYA  N    N  NR6    0  -0.559  -0.3463  -1.5396  -0.0451
 EYA  C    C  CH3    0  -0.547   0.2837  -2.8555  -0.0602
 EYA  O    O  OC    -1  -0.628   4.8957   1.5721   0.2189
 EYA  O2   O  O      0  -0.465  -2.4038  -2.5014   0.1186
 EYA  C11  C  CR6    0   0.563  -1.7303  -1.4876   0.0398
 EYA  C10  C  CR66   0  -0.102  -2.2900  -0.1445   0.0240
 EYA  C9   C  CR16   0  -0.279  -3.6745   0.0542   0.0672
 EYA  H1   H  HCH2   0   0.263   2.2040  -1.2873   0.7008
 EYA  H2   H  HCH2   0   0.268   2.1966  -1.0746  -1.0229
 EYA  H3   H  HCH2   0   0.232   2.4568   1.4047  -0.7280
 EYA  H4   H  HCH2   0   0.231   2.3974   1.2114   0.9959
 EYA  H5   H  HCR6   0   0.262  -1.2754   3.0878  -0.0869
 EYA  H6   H  HCR6   0   0.266  -3.7225   3.4345  -0.0189
 EYA  H7   H  HCR6   0   0.263  -5.2554   1.4902   0.0805
 EYA  H8   H  HCH3   0   0.265   0.7225  -3.0883   0.9092
 EYA  H9   H  HCH3   0   0.280  -0.4646  -3.6037  -0.2915
 EYA  H10  H  HCH3   0   0.266   1.0577  -2.8976  -0.8207
 EYA  H12  H  HCR6   0   0.265  -4.3378  -0.7990   0.1112

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
 EYA  C7   C8   aromatic  1.401  0.020  1.401
 EYA  C7   C6   aromatic  1.377  0.020  1.377
 EYA  C8   C9   aromatic  1.377  0.020  1.377
 EYA  C6   C5   aromatic  1.403  0.020  1.403
 EYA  C9   C10  aromatic  1.399  0.020  1.399
 EYA  C5   C10  aromatic  1.398  0.020  1.398
 EYA  C5   N1   single    1.369  0.020  1.369
 EYA  C10  C11  single    1.455  0.020  1.455
 EYA  N1   C1   double    1.286  0.020  1.286
 EYA  C11  O2   double    1.220  0.020  1.220
 EYA  C11  N    single    1.387  0.020  1.387
 EYA  O1   C4   deloc     1.247  0.020  1.247
 EYA  C1   N    single    1.379  0.020  1.379
 EYA  C1   C2   single    1.501  0.020  1.501
 EYA  N    C    single    1.459  0.020  1.459
 EYA  C3   C4   single    1.540  0.020  1.540
 EYA  C3   C2   single    1.517  0.020  1.517
 EYA  C4   O    deloc     1.248  0.020  1.248
 EYA  C2   H1   single    0.970  0.020  1.090
 EYA  C2   H2   single    0.970  0.020  1.090
 EYA  C3   H3   single    0.970  0.020  1.090
 EYA  C3   H4   single    0.970  0.020  1.090
 EYA  C6   H5   single    0.930  0.020  1.080
 EYA  C7   H6   single    0.930  0.020  1.080
 EYA  C8   H7   single    0.930  0.020  1.080
 EYA  C    H8   single    0.970  0.020  1.090
 EYA  C    H9   single    0.970  0.020  1.090
 EYA  C    H10  single    0.970  0.020  1.090
 EYA  C9   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
 EYA  N    C1   N1   123.32  3.000
 EYA  N    C1   C2   117.27  3.000
 EYA  N1   C1   C2   119.41  3.000
 EYA  H2   C2   H1   105.11  3.000
 EYA  H2   C2   C3   109.98  3.000
 EYA  H1   C2   C3   109.71  3.000
 EYA  H2   C2   C1   108.57  3.000
 EYA  H1   C2   C1   109.06  3.000
 EYA  C3   C2   C1   114.03  3.000
 EYA  H4   C3   H3   105.10  3.000
 EYA  H4   C3   C4   108.31  3.000
 EYA  H3   C3   C4   108.44  3.000
 EYA  H4   C3   C2   109.73  3.000
 EYA  H3   C3   C2   110.45  3.000
 EYA  C4   C3   C2   114.39  3.000
 EYA  O    C4   O1   126.40  3.000
 EYA  O    C4   C3   115.44  3.000
 EYA  O1   C4   C3   118.16  3.000
 EYA  C10  C5   N1   121.90  3.000
 EYA  N1   C5   C6   119.03  3.000
 EYA  C10  C5   C6   119.07  3.000
 EYA  H5   C6   C7   121.15  3.000
 EYA  H5   C6   C5   118.77  3.000
 EYA  C7   C6   C5   120.09  3.000
 EYA  H6   C7   C8   119.70  3.000
 EYA  H6   C7   C6   119.67  3.000
 EYA  C8   C7   C6   120.63  3.000
 EYA  H7   C8   C9   120.13  3.000
 EYA  H7   C8   C7   119.99  3.000
 EYA  C9   C8   C7   119.88  3.000
 EYA  C5   N1   C1   119.06  3.000
 EYA  C11  N    C    117.72  3.000
 EYA  C    N    C1   120.13  3.000
 EYA  C11  N    C1   122.10  3.000
 EYA  H10  C    H9   108.43  3.000
 EYA  H10  C    H8   109.14  3.000
 EYA  H9   C    H8   108.71  3.000
 EYA  H10  C    N    110.49  3.000
 EYA  H9   C    N    109.08  3.000
 EYA  H8   C    N    110.95  3.000
 EYA  C10  C11  O2   123.74  3.000
 EYA  O2   C11  N    121.57  3.000
 EYA  C10  C11  N    114.68  3.000
 EYA  C9   C10  C11  120.75  3.000
 EYA  C11  C10  C5   118.84  3.000
 EYA  C9   C10  C5   120.41  3.000
 EYA  H12  C9   C10  119.73  3.000
 EYA  H12  C9   C8   120.35  3.000
 EYA  C10  C9   C8   119.92  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
 EYA  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 EYA  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 EYA  CONST_03  C9   C8   C7   C6    0.00   0.0  0
 EYA  CONST_04  C9   C10  C5   C6    0.00   0.0  0
 EYA  CONST_05  C10  C9   C8   C7    0.00   0.0  0
 EYA  CONST_06  C10  C5   C6   C7    0.00   0.0  0
 EYA  CONST_07  C10  C11  N    C1    0.00   0.0  0
 EYA  CONST_08  N    C1   N1   C5    0.00   0.0  0
 EYA  CONST_09  C11  N    C1   N1    0.00   0.0  0
 EYA  CONST_10  O2   C11  N    C1  180.00   0.0  0
 EYA  CONST_11  C5   N1   C1   C2  180.00   0.0  0
 EYA  CONST_12  C11  N    C1   C2  180.00   0.0  0
 EYA  CONST_13  C    N    C1   N1  180.00   0.0  0
 EYA  CONST_14  C10  C11  N    C   180.00   0.0  0
 EYA  CONST_15  H6   C7   C6   C5  180.00   0.0  0
 EYA  CONST_16  H12  C9   C10  C5  180.00   0.0  0
 EYA  CONST_17  H7   C8   C7   C6  180.00   0.0  0
 EYA  CONST_18  H5   C6   C7   C8  180.00   0.0  0
 EYA  CONST_19  C    N    C1   C2    0.00   0.0  0
 EYA  CONST_20  O2   C11  N    C     0.00   0.0  0
 EYA  Var_01    N1   C1   C2   C3    7.29  30.0  1
 EYA  Var_02    H8   C    N    C1   74.35  30.0  3
 EYA  Var_03    C4   C3   C2   C1  177.74  30.0  1
 EYA  Var_04    O1   C4   C3   C2   -1.39  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
 EYA  plan-1  C1   0.020
 EYA  plan-1  C2   0.020
 EYA  plan-1  C5   0.020
 EYA  plan-1  C6   0.020
 EYA  plan-1  C7   0.020
 EYA  plan-1  C8   0.020
 EYA  plan-1  N1   0.020
 EYA  plan-1  N    0.020
 EYA  plan-1  C    0.020
 EYA  plan-1  O2   0.020
 EYA  plan-1  C11  0.020
 EYA  plan-1  C10  0.020
 EYA  plan-1  C9   0.020
 EYA  plan-1  H5   0.020
 EYA  plan-1  H6   0.020
 EYA  plan-1  H7   0.020
 EYA  plan-1  H12  0.020
 EYA  plan-2  C3   0.020
 EYA  plan-2  C4   0.020
 EYA  plan-2  O1   0.020
 EYA  plan-2  O    0.020

