# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 10:14:00 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  25  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -3.6201   2.0636  -0.0597
 52F  C13  C  CR66   0   0.392  -2.4261  -0.4438  -0.0129
 52F  C15  C  CR6    0   0.510  -0.4310  -1.8045  -0.0138
 52F  O01  O  OC    -1  -0.631   4.6853   1.6755   0.2002
 52F  C02  C  C      0   0.418   4.0752   0.5952   0.0568
 52F  O03  O  O      0  -0.607   4.5910  -0.5320  -0.0754
 52F  C04  C  CH2    0  -0.585   2.5394   0.6967   0.0405
 52F  C06  C  CR6    0   0.086   0.3244  -0.5233  -0.0428
 52F  N07  N  N      0  -0.394  -0.2565   0.6203  -0.0594
 52F  C08  C  CR66   0   0.179  -1.6289   0.7058  -0.0500
 52F  C09  C  CR16   0  -0.313  -2.2450   1.9609  -0.0740
 52F  C11  C  CR16   0  -0.257  -4.4028   0.9063  -0.0192
 52F  C12  C  CR16   0  -0.322  -3.8169  -0.3437   0.0044
 52F  N14  N  NR16   0  -0.721  -1.7818  -1.6559   0.0054
 52F  O16  O  O      0  -0.459   0.1072  -2.8997  -0.0046
 52F  H1   H  HCR6   0   0.262  -4.0928   3.0362  -0.0788
 52F  H3   H  HCH2   0   0.225   2.2191   1.2340   0.9378
 52F  H4   H  HCH2   0   0.229   2.2487   1.3435  -0.7928
 52F  H5   H  HCH2   0   0.251   2.1151  -1.1685  -0.9568
 52F  H6   H  HCH2   0   0.248   2.1171  -1.2887   0.7695
 52F  H7   H  HCR6   0   0.267  -1.6167   2.8419  -0.1043
 52F  H8   H  HCR6   0   0.268  -5.4815   0.9863  -0.0058
 52F  H9   H  HCR6   0   0.279  -4.4257  -1.2386   0.0366
 52F  H10  H  HNR6   0   0.420  -2.3396  -2.5004   0.0348
 52F  C05  C  CH2    0  -0.482   1.8151  -0.6319  -0.0512

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  1.381  0.020  1.381
 52F  C09  C08  aromatic  1.398  0.020  1.398
 52F  C12  C13  aromatic  1.395  0.020  1.395
 52F  C08  C13  aromatic  1.399  0.020  1.399
 52F  C08  N07  single    1.375  0.020  1.375
 52F  C13  N14  single    1.373  0.020  1.373
 52F  N07  C06  double    1.283  0.020  1.283
 52F  N14  C15  single    1.359  0.020  1.359
 52F  C06  C15  single    1.488  0.020  1.488
 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    1.539  0.020  1.539
 52F  C02  O03  deloc     1.247  0.020  1.247
 52F  C02  O01  deloc     1.249  0.020  1.249
 52F  C10  H1   single    0.930  0.020  1.080
 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  120.03  3.000
 52F  H1   C10  C09  120.17  3.000
 52F  C11  C10  C09  119.80  3.000
 52F  N14  C13  C12  122.09  3.000
 52F  N14  C13  C08  117.28  3.000
 52F  C12  C13  C08  120.63  3.000
 52F  O16  C15  N14  122.44  3.000
 52F  O16  C15  C06  123.31  3.000
 52F  N14  C15  C06  114.26  3.000
 52F  C04  C02  O03  118.12  3.000
 52F  O03  C02  O01  126.31  3.000
 52F  C04  C02  O01  115.56  3.000
 52F  H4   C04  H3   104.87  3.000
 52F  H4   C04  C05  110.19  3.000
 52F  H3   C04  C05  109.89  3.000
 52F  H4   C04  C02  108.19  3.000
 52F  H3   C04  C02  108.41  3.000
 52F  C05  C04  C02  114.80  3.000
 52F  N07  C06  C05  121.08  3.000
 52F  C05  C06  C15  116.36  3.000
 52F  N07  C06  C15  122.56  3.000
 52F  C08  N07  C06  120.48  3.000
 52F  C09  C08  N07  119.70  3.000
 52F  N07  C08  C13  121.17  3.000
 52F  C09  C08  C13  119.13  3.000
 52F  H7   C09  C08  118.38  3.000
 52F  H7   C09  C10  121.23  3.000
 52F  C08  C09  C10  120.40  3.000
 52F  H8   C11  C12  119.33  3.000
 52F  H8   C11  C10  119.83  3.000
 52F  C12  C11  C10  120.83  3.000
 52F  H9   C12  C11  120.68  3.000
 52F  H9   C12  C13  120.12  3.000
 52F  C11  C12  C13  119.21  3.000
 52F  H10  N14  C15  117.17  3.000
 52F  H10  N14  C13  118.58  3.000
 52F  C15  N14  C13  124.25  3.000
 52F  H6   C05  H5   104.52  3.000
 52F  H6   C05  C06  108.35  3.000
 52F  H5   C05  C06  108.28  3.000
 52F  H6   C05  C04  110.43  3.000
 52F  H5   C05  C04  110.41  3.000
 52F  C06  C05  C04  114.36  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  Var_01    C04  C05  C06  C15  -174.97  30.0  3
 52F  Var_02    C06  C05  C04  C02   179.01  30.0  3
 52F  Var_03    C05  C04  C02  O01  -176.52  30.0  2

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

