# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 18:06:14 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: quinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2ccccc2n1
#
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
 QNC  QNC  'quinoline-2-carboxylic acid'  ligand  20  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_QNC
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
 QNC  C    C  C     0   0.521   2.7886  -0.1688   0.0021
 QNC  O    O  O     0  -0.426   3.6567   0.6695  -0.0008
 QNC  N1   N  N     0  -0.428   0.4716  -0.8061   0.0103
 QNC  C2   C  CR6   0   0.074   1.3325   0.1765   0.0007
 QNC  C3   C  CR16  0  -0.288   0.9700   1.5401  -0.0107
 QNC  C4   C  CR16  0  -0.182  -0.3582   1.8575  -0.0131
 QNC  C5   C  CR16  0  -0.311  -2.7107   1.0682  -0.0067
 QNC  C6   C  CR16  0  -0.246  -3.5902   0.0211   0.0023
 QNC  C7   C  CR16  0  -0.255  -3.1192  -1.3107   0.0149
 QNC  C8   C  CR16  0  -0.290  -1.7782  -1.5758   0.0183
 QNC  C4A  C  CR66  0   0.095  -1.3188   0.8255  -0.0041
 QNC  C8A  C  CR66  0   0.197  -0.8451  -0.5120   0.0081
 QNC  O2   O  OH1   0  -0.579   3.0143  -1.4683   0.0070
 QNC  H3   H  HCR6  0   0.280   1.7274   2.3099  -0.0178
 QNC  H4   H  HCR6  0   0.277  -0.6779   2.8919  -0.0219
 QNC  H5   H  HCR6  0   0.267  -3.0686   2.0905  -0.0154
 QNC  H6   H  HCR6  0   0.269  -4.6560   0.2061  -0.0011
 QNC  H7   H  HCR6  0   0.270  -3.8319  -2.1244   0.0221
 QNC  H8   H  HCR6  0   0.267  -1.4055  -2.5921   0.0279
 QNC  H2   H  HOH1  0   0.489   3.9696  -1.6324   0.0096

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
 QNC  C    C2   single    1.496  0.020  1.496
 QNC  C    O    double    1.207  0.020  1.207
 QNC  C    O2   single    1.319  0.020  1.319
 QNC  N1   C8A  aromatic  1.349  0.020  1.349
 QNC  N1   C2   aromatic  1.306  0.020  1.306
 QNC  C2   C3   aromatic  1.411  0.020  1.411
 QNC  C3   C4   aromatic  1.366  0.020  1.366
 QNC  C3   H3   single    0.930  0.020  1.080
 QNC  C4   H4   single    0.930  0.020  1.080
 QNC  C5   H5   single    0.930  0.020  1.080
 QNC  C6   C5   aromatic  1.368  0.020  1.368
 QNC  C6   H6   single    0.930  0.020  1.080
 QNC  C7   C6   aromatic  1.413  0.020  1.413
 QNC  C7   H7   single    0.930  0.020  1.080
 QNC  C8   C7   aromatic  1.367  0.020  1.367
 QNC  C8   C8A  aromatic  1.415  0.020  1.415
 QNC  C8   H8   single    0.930  0.020  1.080
 QNC  C4A  C4   aromatic  1.410  0.020  1.410
 QNC  C4A  C5   aromatic  1.413  0.020  1.413
 QNC  C8A  C4A  aromatic  1.419  0.020  1.419
 QNC  O2   H2   single    0.850  0.020  0.980

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
 QNC  O2   C    C2   113.19  3.000
 QNC  O2   C    O    124.15  3.000
 QNC  C2   C    O    122.66  3.000
 QNC  C8A  N1   C2   118.63  3.000
 QNC  C3   C2   N1   123.89  3.000
 QNC  C3   C2   C    118.23  3.000
 QNC  N1   C2   C    117.88  3.000
 QNC  H3   C3   C4   121.09  3.000
 QNC  H3   C3   C2   120.58  3.000
 QNC  C4   C3   C2   118.33  3.000
 QNC  H4   C4   C4A  119.87  3.000
 QNC  C4A  C4   C3   119.51  3.000
 QNC  H4   C4   C3   120.62  3.000
 QNC  H5   C5   C4A  119.19  3.000
 QNC  C4A  C5   C6   120.13  3.000
 QNC  H5   C5   C6   120.68  3.000
 QNC  H6   C6   C7   119.32  3.000
 QNC  C7   C6   C5   120.50  3.000
 QNC  H6   C6   C5   120.18  3.000
 QNC  H7   C7   C8   120.03  3.000
 QNC  C8   C7   C6   120.66  3.000
 QNC  H7   C7   C6   119.32  3.000
 QNC  H8   C8   C8A  118.61  3.000
 QNC  H8   C8   C7   121.32  3.000
 QNC  C8A  C8   C7   120.07  3.000
 QNC  C8A  C4A  C5   119.40  3.000
 QNC  C8A  C4A  C4   117.55  3.000
 QNC  C5   C4A  C4   123.05  3.000
 QNC  C4A  C8A  C8   119.24  3.000
 QNC  C4A  C8A  N1   122.09  3.000
 QNC  C8   C8A  N1   118.67  3.000
 QNC  H2   O2   C    109.60  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
 QNC  CONST_01  C7   C8   C8A  N1   180.00   0.0  0
 QNC  CONST_02  C4   C4A  C8A  N1     0.00   0.0  0
 QNC  CONST_03  C5   C4A  C8A  N1   180.00   0.0  0
 QNC  CONST_04  C4   C3   C2   N1     0.00   0.0  0
 QNC  CONST_05  C8   C8A  N1   C2   180.00   0.0  0
 QNC  CONST_06  C4A  C8A  N1   C2     0.00   0.0  0
 QNC  CONST_07  C4A  C4   C3   C2     0.00   0.0  0
 QNC  CONST_08  C8A  N1   C2   C3     0.00   0.0  0
 QNC  CONST_09  C5   C4A  C4   C3   180.00   0.0  0
 QNC  CONST_10  C8A  C4A  C4   C3     0.00   0.0  0
 QNC  CONST_11  C6   C5   C4A  C4   180.00   0.0  0
 QNC  CONST_12  C8   C8A  C4A  C4   180.00   0.0  0
 QNC  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 QNC  CONST_14  C8   C8A  C4A  C5     0.00   0.0  0
 QNC  CONST_15  C8A  C4A  C5   C6     0.00   0.0  0
 QNC  CONST_16  C8A  C8   C7   C6     0.00   0.0  0
 QNC  CONST_17  C4A  C5   C6   C7     0.00   0.0  0
 QNC  CONST_18  C4A  C8A  C8   C7     0.00   0.0  0
 QNC  CONST_19  C8A  N1   C2   C    180.00   0.0  0
 QNC  CONST_20  C4   C3   C2   C    180.00   0.0  0
 QNC  CONST_21  H8   C8   C8A  N1     0.00   0.0  0
 QNC  CONST_22  H3   C3   C2   N1   180.00   0.0  0
 QNC  CONST_23  H4   C4   C3   C2   180.00   0.0  0
 QNC  CONST_24  H5   C5   C4A  C4     0.00   0.0  0
 QNC  CONST_25  H7   C7   C6   C5   180.00   0.0  0
 QNC  CONST_26  H6   C6   C7   C8   180.00   0.0  0
 QNC  CONST_27  H2   O2   C    C2   180.00   0.0  0
 QNC  Var_01    N1   C2   C    O   -179.69  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
 QNC  plan-1  C    0.020
 QNC  plan-1  N1   0.020
 QNC  plan-1  C2   0.020
 QNC  plan-1  C3   0.020
 QNC  plan-1  C4   0.020
 QNC  plan-1  C5   0.020
 QNC  plan-1  C6   0.020
 QNC  plan-1  C7   0.020
 QNC  plan-1  C8   0.020
 QNC  plan-1  C4A  0.020
 QNC  plan-1  C8A  0.020
 QNC  plan-1  H3   0.020
 QNC  plan-1  H4   0.020
 QNC  plan-1  H5   0.020
 QNC  plan-1  H6   0.020
 QNC  plan-1  H7   0.020
 QNC  plan-1  H8   0.020
 QNC  plan-2  C    0.020
 QNC  plan-2  O    0.020
 QNC  plan-2  C2   0.020
 QNC  plan-2  O2   0.020
 QNC  plan-2  H2   0.020

