# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:27:53 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: quinoxaline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cnc2ccccc2n1
#
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
 QUI  QUI  'quinoxaline-2-carboxylic acid'  ligand  18  13  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QUI
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
 QUI  N1   N  N      0  -0.386   0.8763   0.0061   0.4311
 QUI  C2   C  CR6    0  -0.009  -0.0953  -0.0126   1.3018
 QUI  C3   C  CR16   0  -0.103  -1.4538  -0.0277   0.8748
 QUI  N4   N  N      0  -0.387  -1.8015  -0.0220  -0.3803
 QUI  C5   C  C1     0  -0.300  -1.1111   0.0050  -2.6720
 QUI  C6   C  C1     0  -0.254  -0.1013   0.0245  -3.5962
 QUI  C7   C  C1     0  -0.254   1.2490   0.0370  -3.1850
 QUI  C8   C  C1     0  -0.307   1.5722   0.0304  -1.8551
 QUI  C9   C  CR6    0   0.214   0.5494   0.0110  -0.8815
 QUI  C10  C  CR6    0   0.227  -0.8030  -0.0023  -1.2954
 QUI  C    C  C      0   0.392   0.2404  -0.0181   2.7949
 QUI  O1   O  O      0  -0.583  -0.7424  -0.0533   3.5588
 QUI  O2   O  OC    -1  -0.581   1.4421   0.0129   3.0929
 QUI  H3   H  HCR6   0   0.266  -2.2461  -0.0438   1.6121
 QUI  H5   H  H      0   0.265  -2.1510  -0.0053  -2.9730
 QUI  H6   H  H      0   0.267  -0.3336   0.0303  -4.6531
 QUI  H7   H  H      0   0.268   2.0308   0.0510  -3.9326
 QUI  H8   H  H      0   0.265   2.6034   0.0392  -1.5254

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
 QUI  N1  C2   aromatic  1.305  0.020  1.305
 QUI  N1  C9   aromatic  1.353  0.020  1.353
 QUI  C2  C3   aromatic  1.424  0.020  1.424
 QUI  C2  C    single    1.530  0.020  1.530
 QUI  C3  N4   aromatic  1.302  0.020  1.302
 QUI  C3  H3   single    0.930  0.020  1.080
 QUI  N4  C10  aromatic  1.355  0.020  1.355
 QUI  C5  C6   aromatic  1.369  0.020  1.369
 QUI  C5  C10  aromatic  1.411  0.020  1.411
 QUI  C5  H5   single    0.930  0.020  1.080
 QUI  C6  C7   aromatic  1.412  0.020  1.412
 QUI  C6  H6   single    0.930  0.020  1.080
 QUI  C7  C8   aromatic  1.369  0.020  1.369
 QUI  C7  H7   single    0.930  0.020  1.080
 QUI  C8  C9   aromatic  1.412  0.020  1.412
 QUI  C8  H8   single    0.930  0.020  1.080
 QUI  C9  C10  aromatic  1.414  0.020  1.414
 QUI  C   O1   deloc     1.245  0.020  1.245
 QUI  C   O2   deloc     1.238  0.020  1.238

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
 QUI  C9   N1   C2   117.88  3.000
 QUI  C    C2   C3   120.12  3.000
 QUI  C    C2   N1   119.19  3.000
 QUI  C3   C2   N1   120.69  3.000
 QUI  H3   C3   N4   117.46  3.000
 QUI  H3   C3   C2   119.62  3.000
 QUI  N4   C3   C2   122.93  3.000
 QUI  C10  N4   C3   117.02  3.000
 QUI  H5   C5   C10  118.76  3.000
 QUI  H5   C5   C6   121.39  3.000
 QUI  C10  C5   C6   119.85  3.000
 QUI  H6   C6   C7   119.33  3.000
 QUI  H6   C6   C5   120.07  3.000
 QUI  C7   C6   C5   120.60  3.000
 QUI  H7   C7   C8   120.06  3.000
 QUI  H7   C7   C6   119.35  3.000
 QUI  C8   C7   C6   120.59  3.000
 QUI  H8   C8   C9   118.69  3.000
 QUI  H8   C8   C7   121.38  3.000
 QUI  C9   C8   C7   119.93  3.000
 QUI  C10  C9   C8   119.40  3.000
 QUI  C10  C9   N1   121.00  3.000
 QUI  C8   C9   N1   119.60  3.000
 QUI  C9   C10  C5   119.63  3.000
 QUI  C9   C10  N4   120.48  3.000
 QUI  C5   C10  N4   119.89  3.000
 QUI  O2   C    O1   128.24  3.000
 QUI  O2   C    C2   116.58  3.000
 QUI  O1   C    C2   115.18  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
 QUI  CONST_01  N4   C3   C2   N1     0.00   0.0  0
 QUI  CONST_02  C7   C8   C9   N1   180.00   0.0  0
 QUI  CONST_03  N4   C10  C9   N1     0.00   0.0  0
 QUI  CONST_04  C5   C10  C9   N1   180.00   0.0  0
 QUI  CONST_05  C8   C9   N1   C2   180.00   0.0  0
 QUI  CONST_06  C10  C9   N1   C2     0.00   0.0  0
 QUI  CONST_07  C10  N4   C3   C2     0.00   0.0  0
 QUI  CONST_08  C9   N1   C2   C3     0.00   0.0  0
 QUI  CONST_09  C5   C10  N4   C3   180.00   0.0  0
 QUI  CONST_10  C9   C10  N4   C3     0.00   0.0  0
 QUI  CONST_11  C6   C5   C10  N4   180.00   0.0  0
 QUI  CONST_12  C8   C9   C10  N4   180.00   0.0  0
 QUI  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 QUI  CONST_14  C8   C9   C10  C5     0.00   0.0  0
 QUI  CONST_15  C9   C10  C5   C6     0.00   0.0  0
 QUI  CONST_16  C9   C8   C7   C6     0.00   0.0  0
 QUI  CONST_17  C10  C5   C6   C7     0.00   0.0  0
 QUI  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 QUI  CONST_19  C    C2   C3   N4   180.00   0.0  0
 QUI  CONST_20  C    C2   N1   C9   180.00   0.0  0
 QUI  CONST_21  H3   C3   C2   N1   180.00   0.0  0
 QUI  CONST_22  H8   C8   C9   N1     0.00   0.0  0
 QUI  CONST_23  H5   C5   C10  N4     0.00   0.0  0
 QUI  CONST_24  H7   C7   C6   C5   180.00   0.0  0
 QUI  CONST_25  H6   C6   C7   C8   180.00   0.0  0
 QUI  Var_01    O1   C    C2   N1  -179.13  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
 QUI  plan-1  N1   0.020
 QUI  plan-1  C2   0.020
 QUI  plan-1  C3   0.020
 QUI  plan-1  N4   0.020
 QUI  plan-1  C5   0.020
 QUI  plan-1  C6   0.020
 QUI  plan-1  C7   0.020
 QUI  plan-1  C8   0.020
 QUI  plan-1  C9   0.020
 QUI  plan-1  C10  0.020
 QUI  plan-1  C    0.020
 QUI  plan-1  H3   0.020
 QUI  plan-1  H5   0.020
 QUI  plan-1  H6   0.020
 QUI  plan-1  H7   0.020
 QUI  plan-1  H8   0.020
 QUI  plan-2  C2   0.020
 QUI  plan-2  C    0.020
 QUI  plan-2  O1   0.020
 QUI  plan-2  O2   0.020

