# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:41:26 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-hydroxy-8-nitroquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O
#
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
 JTA  JTA  '4-hydroxy-8-nitroquinoline-3-carboxylic acid'  ligand  23  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTA
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
 JTA  C13  C  CR16   0  -0.257  -1.9079   2.4880   0.1050
 JTA  C15  C  CR66   0   0.001   0.0589   1.0814   0.0844
 JTA  C02  C  C      0   0.554   3.4304  -0.6774   0.0211
 JTA  C04  C  CR6    0  -0.285   1.9770  -0.3998   0.0174
 JTA  C05  C  CR16   0  -0.071   1.0455  -1.4594  -0.0658
 JTA  C07  C  CR66   0   0.230  -0.7490  -0.0775   0.0181
 JTA  C08  C  CR6    0   0.198  -2.1496   0.1150  -0.0004
 JTA  C12  C  CR16   0  -0.262  -2.7259   1.3540   0.0150
 JTA  C14  C  CR16   0  -0.296  -0.5463   2.3540   0.1418
 JTA  C16  C  CR6    0   0.458   1.4777   0.8942   0.0833
 JTA  N06  N  N      0  -0.439  -0.2493  -1.3266  -0.0690
 JTA  N09  N  N      1   0.337  -3.0286  -1.0427  -0.0397
 JTA  O01  O  OH1    0  -0.600   3.6864  -1.9814   0.0144
 JTA  O03  O  O      0  -0.428   4.3000   0.1580   0.0310
 JTA  O10  O  O      0  -0.373  -3.8884  -1.0529  -0.8885
 JTA  O11  O  O     -1  -0.360  -2.8656  -1.9031   0.7872
 JTA  O17  O  OH1    0  -0.560   2.3096   1.9131   0.1410
 JTA  H1   H  HCR6   0   0.292  -2.3594   3.4686   0.1453
 JTA  H2   H  HCR6   0   0.288   1.4121  -2.4756  -0.1396
 JTA  H3   H  HCR6   0   0.309  -3.8013   1.4653  -0.0159
 JTA  H4   H  HCR6   0   0.274   0.0411   3.2609   0.2151
 JTA  H5   H  HOH1   0   0.490   4.6447  -2.1243   0.0108
 JTA  H6   H  HOH1   0   0.500   1.8575   2.7641   0.1704

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
 JTA  C13  C12  aromatic  1.401  0.020  1.401
 JTA  C13  C14  aromatic  1.369  0.020  1.369
 JTA  C12  C08  aromatic  1.367  0.020  1.367
 JTA  O11  N09  single    1.204  0.020  1.204
 JTA  C14  C15  aromatic  1.410  0.020  1.410
 JTA  C08  N09  single    1.454  0.020  1.454
 JTA  C08  C07  aromatic  1.414  0.020  1.414
 JTA  N09  O10  double    1.208  0.020  1.208
 JTA  C15  C07  aromatic  1.414  0.020  1.414
 JTA  C15  C16  aromatic  1.431  0.020  1.431
 JTA  C07  N06  aromatic  1.348  0.020  1.348
 JTA  O17  C16  single    1.317  0.020  1.317
 JTA  C16  C04  aromatic  1.389  0.020  1.389
 JTA  N06  C05  aromatic  1.302  0.020  1.302
 JTA  C04  C05  aromatic  1.413  0.020  1.413
 JTA  C04  C02  single    1.480  0.020  1.480
 JTA  O03  C02  double    1.206  0.020  1.206
 JTA  C02  O01  single    1.329  0.020  1.329
 JTA  C13  H1   single    0.930  0.020  1.080
 JTA  C05  H2   single    0.930  0.020  1.080
 JTA  C12  H3   single    0.930  0.020  1.080
 JTA  C14  H4   single    0.930  0.020  1.080
 JTA  O01  H5   single    0.850  0.020  0.980
 JTA  O17  H6   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
 JTA  H1   C13  C14  120.23  3.000
 JTA  H1   C13  C12  119.55  3.000
 JTA  C14  C13  C12  120.22  3.000
 JTA  C16  C15  C14  122.92  3.000
 JTA  C16  C15  C07  117.33  3.000
 JTA  C14  C15  C07  119.75  3.000
 JTA  O03  C02  O01  122.75  3.000
 JTA  O01  C02  C04  111.92  3.000
 JTA  O03  C02  C04  125.33  3.000
 JTA  C16  C04  C05  117.67  3.000
 JTA  C05  C04  C02  120.46  3.000
 JTA  C16  C04  C02  121.87  3.000
 JTA  H2   C05  N06  115.62  3.000
 JTA  H2   C05  C04  118.98  3.000
 JTA  N06  C05  C04  125.40  3.000
 JTA  N06  C07  C08  119.51  3.000
 JTA  N06  C07  C15  123.40  3.000
 JTA  C08  C07  C15  117.06  3.000
 JTA  N09  C08  C12  117.86  3.000
 JTA  N09  C08  C07  119.39  3.000
 JTA  C12  C08  C07  122.75  3.000
 JTA  H3   C12  C08  120.81  3.000
 JTA  H3   C12  C13  119.93  3.000
 JTA  C08  C12  C13  119.23  3.000
 JTA  H4   C14  C15  121.71  3.000
 JTA  H4   C14  C13  117.35  3.000
 JTA  C15  C14  C13  120.94  3.000
 JTA  O17  C16  C04  119.74  3.000
 JTA  C04  C16  C15  118.58  3.000
 JTA  O17  C16  C15  121.68  3.000
 JTA  C07  N06  C05  117.59  3.000
 JTA  O11  N09  O10  124.93  3.000
 JTA  O10  N09  C08  117.12  3.000
 JTA  O11  N09  C08  117.93  3.000
 JTA  H5   O01  C02  109.59  3.000
 JTA  H6   O17  C16  112.84  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
 JTA  CONST_01  C07  C08  C12  C13    0.00   0.0  0
 JTA  CONST_02  C07  C15  C14  C13    0.00   0.0  0
 JTA  CONST_03  C16  C15  C14  C13  180.00   0.0  0
 JTA  CONST_04  C12  C13  C14  C15    0.00   0.0  0
 JTA  CONST_05  C12  C08  C07  C15    0.00   0.0  0
 JTA  CONST_06  C05  N06  C07  C15    0.00   0.0  0
 JTA  CONST_07  C05  C04  C16  C15    0.00   0.0  0
 JTA  CONST_08  C14  C15  C16  C04  180.00   0.0  0
 JTA  CONST_09  C07  C15  C16  C04    0.00   0.0  0
 JTA  CONST_10  C07  N06  C05  C04    0.00   0.0  0
 JTA  CONST_11  C08  C07  N06  C05  180.00   0.0  0
 JTA  CONST_12  C14  C13  C12  C08    0.00   0.0  0
 JTA  CONST_13  C14  C15  C07  C08    0.00   0.0  0
 JTA  CONST_14  C16  C15  C07  C08  180.00   0.0  0
 JTA  CONST_15  N06  C07  C08  C12  180.00   0.0  0
 JTA  CONST_16  N06  C07  C15  C14  180.00   0.0  0
 JTA  CONST_17  N06  C07  C15  C16    0.00   0.0  0
 JTA  CONST_18  N06  C05  C04  C16    0.00   0.0  0
 JTA  CONST_19  N09  C08  C12  C13  180.00   0.0  0
 JTA  CONST_20  N09  C08  C07  C15  180.00   0.0  0
 JTA  CONST_21  C02  C04  C16  C15  180.00   0.0  0
 JTA  CONST_22  N06  C05  C04  C02  180.00   0.0  0
 JTA  CONST_23  O17  C16  C04  C05  180.00   0.0  0
 JTA  CONST_24  O17  C16  C15  C07  180.00   0.0  0
 JTA  CONST_25  O17  C16  C15  C14    0.00   0.0  0
 JTA  CONST_26  N09  C08  C07  N06    0.00   0.0  0
 JTA  CONST_27  H1   C13  C14  C15  180.00   0.0  0
 JTA  CONST_28  H3   C12  C08  C07  180.00   0.0  0
 JTA  CONST_29  H4   C14  C15  C07  180.00   0.0  0
 JTA  CONST_30  H2   C05  N06  C07  180.00   0.0  0
 JTA  CONST_35  H5   O01  C02  C04  180.00   0.0  0
 JTA  Var_01    O03  C02  C04  C05  176.65  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
 JTA  plan-1  C13  0.020
 JTA  plan-1  C15  0.020
 JTA  plan-1  C02  0.020
 JTA  plan-1  C04  0.020
 JTA  plan-1  C05  0.020
 JTA  plan-1  C07  0.020
 JTA  plan-1  C08  0.020
 JTA  plan-1  C12  0.020
 JTA  plan-1  C14  0.020
 JTA  plan-1  C16  0.020
 JTA  plan-1  N06  0.020
 JTA  plan-1  N09  0.020
 JTA  plan-1  O17  0.020
 JTA  plan-1  H1   0.020
 JTA  plan-1  H2   0.020
 JTA  plan-1  H3   0.020
 JTA  plan-1  H4   0.020
 JTA  plan-2  C08  0.020
 JTA  plan-2  N09  0.020
 JTA  plan-2  O10  0.020
 JTA  plan-2  O11  0.020
 JTA  plan-3  C02  0.020
 JTA  plan-3  C04  0.020
 JTA  plan-3  O01  0.020
 JTA  plan-3  O03  0.020
 JTA  plan-3  H5   0.020

