# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:04:24 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC1=Nc2ccccc2NC1=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
 52F  52F  '3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid'  ligand  26  16  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_52F
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
 52F  C10  C  CR16  0  -0.263  -3.5782   2.0607  -0.0057
 52F  C13  C  CR66  0   0.394  -2.4009  -0.4557   0.0108
 52F  C15  C  CR6   0   0.515  -0.4170  -1.8316  -0.0039
 52F  O01  O  OH1   0  -0.597   4.6257   1.7215   0.1384
 52F  C02  C  C     0   0.556   4.0322   0.5370   0.0290
 52F  O03  O  O     0  -0.444   4.6438  -0.4962  -0.0840
 52F  C04  C  CH2   0  -0.582   2.5350   0.6654   0.0615
 52F  C06  C  CR6   0   0.089   0.3421  -0.5550  -0.0150
 52F  N07  N  N     0  -0.396  -0.2259   0.5936  -0.0145
 52F  C08  C  CR66  0   0.183  -1.5973   0.6902  -0.0060
 52F  C09  C  CR16  0  -0.311  -2.2039   1.9500  -0.0144
 52F  C11  C  CR16  0  -0.256  -4.3681   0.9075   0.0137
 52F  C12  C  CR16  0  -0.321  -3.7911  -0.3466   0.0225
 52F  N14  N  NR16  0  -0.721  -1.7660  -1.6728   0.0145
 52F  O16  O  O     0  -0.457   0.1187  -2.9278  -0.0082
 52F  H1   H  HCR6  0   0.264  -4.0451   3.0361  -0.0136
 52F  H2   H  HOH1  0   0.479   5.5877   1.6120   0.1103
 52F  H3   H  HCH2  0   0.285   2.2534   1.1879   0.9793
 52F  H4   H  HCH2  0   0.286   2.2311   1.3268  -0.7536
 52F  H5   H  HCH2  0   0.273   2.1269  -1.1990  -0.9458
 52F  H6   H  HCH2  0   0.271   2.1411  -1.3284   0.7874
 52F  H7   H  HCR6  0   0.269  -1.5697   2.8270  -0.0290
 52F  H8   H  HCR6  0   0.270  -5.4463   0.9943   0.0221
 52F  H9   H  HCR6  0   0.281  -4.4060  -1.2376   0.0384
 52F  H10  H  HNR6  0   0.422  -2.3304  -2.5134   0.0303
 52F  C05  C  CH2   0  -0.491   1.8321  -0.6742  -0.0321

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
 52F  C10  C11  aromatic  1.398  0.020  1.398
 52F  C10  C09  aromatic  1.379  0.020  1.379
 52F  C11  C12  aromatic  1.380  0.020  1.380
 52F  C09  C08  aromatic  1.398  0.020  1.398
 52F  C12  C13  aromatic  1.395  0.020  1.395
 52F  C08  C13  aromatic  1.400  0.020  1.400
 52F  C08  N07  single    1.375  0.020  1.375
 52F  C13  N14  single    1.373  0.020  1.373
 52F  N07  C06  double    1.281  0.020  1.281
 52F  N14  C15  single    1.358  0.020  1.358
 52F  C06  C15  single    1.485  0.020  1.485
 52F  C06  C05  single    1.495  0.020  1.495
 52F  C15  O16  double    1.220  0.020  1.220
 52F  C04  C05  single    1.516  0.020  1.516
 52F  C04  C02  single    1.503  0.020  1.503
 52F  C02  O03  double    1.206  0.020  1.206
 52F  C02  O01  single    1.329  0.020  1.329
 52F  C10  H1   single    0.930  0.020  1.080
 52F  O01  H2   single    0.850  0.020  0.980
 52F  C04  H3   single    0.970  0.020  1.090
 52F  C04  H4   single    0.970  0.020  1.090
 52F  C05  H5   single    0.970  0.020  1.090
 52F  C05  H6   single    0.970  0.020  1.090
 52F  C09  H7   single    0.930  0.020  1.080
 52F  C11  H8   single    0.930  0.020  1.080
 52F  C12  H9   single    0.930  0.020  1.080
 52F  N14  H10  single    0.860  0.020  1.020

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
 52F  H1   C10  C11  120.01  3.000
 52F  H1   C10  C09  120.18  3.000
 52F  C11  C10  C09  119.80  3.000
 52F  N14  C13  C12  122.03  3.000
 52F  N14  C13  C08  117.41  3.000
 52F  C12  C13  C08  120.55  3.000
 52F  O16  C15  N14  122.76  3.000
 52F  O16  C15  C06  123.22  3.000
 52F  N14  C15  C06  114.02  3.000
 52F  H2   O01  C02  109.90  3.000
 52F  C04  C02  O03  125.47  3.000
 52F  O03  C02  O01  123.00  3.000
 52F  C04  C02  O01  111.52  3.000
 52F  H4   C04  H3   105.38  3.000
 52F  H4   C04  C05  111.09  3.000
 52F  H3   C04  C05  110.79  3.000
 52F  H4   C04  C02  108.22  3.000
 52F  H3   C04  C02  108.40  3.000
 52F  C05  C04  C02  112.65  3.000
 52F  N07  C06  C05  120.88  3.000
 52F  C05  C06  C15  116.16  3.000
 52F  N07  C06  C15  122.95  3.000
 52F  C08  N07  C06  120.34  3.000
 52F  C09  C08  N07  119.73  3.000
 52F  N07  C08  C13  121.02  3.000
 52F  C09  C08  C13  119.25  3.000
 52F  H7   C09  C08  118.41  3.000
 52F  H7   C09  C10  121.27  3.000
 52F  C08  C09  C10  120.31  3.000
 52F  H8   C11  C12  119.30  3.000
 52F  H8   C11  C10  119.81  3.000
 52F  C12  C11  C10  120.89  3.000
 52F  H9   C12  C11  120.69  3.000
 52F  H9   C12  C13  120.12  3.000
 52F  C11  C12  C13  119.19  3.000
 52F  H10  N14  C15  117.17  3.000
 52F  H10  N14  C13  118.57  3.000
 52F  C15  N14  C13  124.26  3.000
 52F  H6   C05  H5   105.24  3.000
 52F  H6   C05  C06  108.72  3.000
 52F  H5   C05  C06  108.44  3.000
 52F  H6   C05  C04  110.58  3.000
 52F  H5   C05  C04  110.53  3.000
 52F  C06  C05  C04  113.02  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
 52F  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 52F  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 52F  CONST_03  C11  C10  C09  C08     0.00   0.0  0
 52F  CONST_04  C11  C12  C13  C08     0.00   0.0  0
 52F  CONST_05  C12  C11  C10  C09     0.00   0.0  0
 52F  CONST_06  C12  C13  C08  C09     0.00   0.0  0
 52F  CONST_07  C06  C15  N14  C13     0.00   0.0  0
 52F  CONST_08  O16  C15  N14  C13   180.00   0.0  0
 52F  CONST_09  H9   C12  C11  C10   180.00   0.0  0
 52F  CONST_10  H8   C11  C12  C13   180.00   0.0  0
 52F  CONST_11  H7   C09  C08  C13   180.00   0.0  0
 52F  CONST_12  H1   C10  C09  C08   180.00   0.0  0
 52F  CONST_13  H10  N14  C15  C06   180.00   0.0  0
 52F  CONST_14  H2   O01  C02  O03     0.00   0.0  0
 52F  Var_01    C04  C05  C06  C15  -175.71  30.0  3
 52F  Var_02    C06  C05  C04  C02  -179.39  30.0  3
 52F  Var_03    C05  C04  C02  O01  -178.79  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
 52F  plan-1  C10  0.020
 52F  plan-1  C13  0.020
 52F  plan-1  C15  0.020
 52F  plan-1  C06  0.020
 52F  plan-1  N07  0.020
 52F  plan-1  C08  0.020
 52F  plan-1  C09  0.020
 52F  plan-1  C11  0.020
 52F  plan-1  C12  0.020
 52F  plan-1  N14  0.020
 52F  plan-1  O16  0.020
 52F  plan-1  H1   0.020
 52F  plan-1  H7   0.020
 52F  plan-1  H8   0.020
 52F  plan-1  H9   0.020
 52F  plan-1  H10  0.020
 52F  plan-1  C05  0.020
 52F  plan-2  O01  0.020
 52F  plan-2  C02  0.020
 52F  plan-2  O03  0.020
 52F  plan-2  C04  0.020
 52F  plan-2  H2   0.020

