# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:43:01 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 8-nitroquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc2cccnc12
#
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
 2ZQ  2ZQ  '8-nitroquinoline         '  ligand  19  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2ZQ
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
 2ZQ  C1   C  CR66   0   0.228   0.3502  -0.1982  -0.0354
 2ZQ  C2   C  CR66   0   0.071   1.4112   0.7408  -0.0375
 2ZQ  C3   C  CR6    0   0.200  -0.9682   0.3240  -0.0390
 2ZQ  C4   C  CR16   0  -0.289   1.1359   2.1253  -0.0459
 2ZQ  C5   C  CR16   0  -0.270  -1.2229   1.6668  -0.0098
 2ZQ  C6   C  CR16   0  -0.261  -0.1539   2.5790  -0.0283
 2ZQ  C7   C  CR16   0  -0.070   1.7917  -1.9586   0.0423
 2ZQ  C8   C  CR16   0  -0.318   2.9229  -1.1175   0.0172
 2ZQ  N9   N  N      0  -0.419   0.5582  -1.5291   0.0166
 2ZQ  C10  C  CR16   0  -0.173   2.7288   0.2326  -0.0180
 2ZQ  N11  N  N      1   0.335  -2.1043  -0.5801  -0.0836
 2ZQ  O12  O  O      0  -0.365  -2.0913  -1.4635  -0.9036
 2ZQ  O13  O  O     -1  -0.378  -3.0109  -0.3731   0.6893
 2ZQ  H1   H  HCR6   0   0.282   1.9628   2.8237  -0.0587
 2ZQ  H2   H  HCR6   0   0.303  -2.2403   2.0337   0.0006
 2ZQ  H3   H  HCR6   0   0.283  -0.3638   3.6392  -0.0292
 2ZQ  H4   H  HCR6   0   0.276   1.9286  -3.0333   0.0884
 2ZQ  H5   H  HCR6   0   0.281   3.9141  -1.5481   0.0355
 2ZQ  H6   H  HCR6   0   0.285   3.5642   0.9212  -0.0251

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
 2ZQ  O12  N11  double    1.205  0.020  1.205
 2ZQ  N11  O13  single    1.209  0.020  1.209
 2ZQ  N11  C3   single    1.453  0.020  1.453
 2ZQ  C5   C3   aromatic  1.367  0.020  1.367
 2ZQ  C5   C6   aromatic  1.405  0.020  1.405
 2ZQ  C3   C1   aromatic  1.418  0.020  1.418
 2ZQ  C6   C4   aromatic  1.367  0.020  1.367
 2ZQ  C1   N9   aromatic  1.348  0.020  1.348
 2ZQ  C1   C2   aromatic  1.417  0.020  1.417
 2ZQ  C4   C2   aromatic  1.412  0.020  1.412
 2ZQ  N9   C7   aromatic  1.306  0.020  1.306
 2ZQ  C2   C10  aromatic  1.412  0.020  1.412
 2ZQ  C7   C8   aromatic  1.410  0.020  1.410
 2ZQ  C10  C8   aromatic  1.364  0.020  1.364
 2ZQ  C4   H1   single    0.930  0.020  1.080
 2ZQ  C5   H2   single    0.930  0.020  1.080
 2ZQ  C6   H3   single    0.930  0.020  1.080
 2ZQ  C7   H4   single    0.930  0.020  1.080
 2ZQ  C8   H5   single    0.930  0.020  1.080
 2ZQ  C10  H6   single    0.930  0.020  1.080

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
 2ZQ  N9   C1   C3   120.47  3.000
 2ZQ  N9   C1   C2   122.60  3.000
 2ZQ  C3   C1   C2   116.88  3.000
 2ZQ  C10  C2   C4   122.34  3.000
 2ZQ  C10  C2   C1   117.39  3.000
 2ZQ  C4   C2   C1   120.26  3.000
 2ZQ  N11  C3   C5   117.79  3.000
 2ZQ  C5   C3   C1   122.33  3.000
 2ZQ  N11  C3   C1   119.87  3.000
 2ZQ  H1   C4   C6   120.44  3.000
 2ZQ  H1   C4   C2   118.93  3.000
 2ZQ  C6   C4   C2   120.62  3.000
 2ZQ  H2   C5   C6   119.70  3.000
 2ZQ  H2   C5   C3   120.58  3.000
 2ZQ  C6   C5   C3   119.71  3.000
 2ZQ  H3   C6   C5   119.27  3.000
 2ZQ  H3   C6   C4   120.58  3.000
 2ZQ  C5   C6   C4   120.15  3.000
 2ZQ  H4   C7   N9   116.48  3.000
 2ZQ  H4   C7   C8   119.39  3.000
 2ZQ  N9   C7   C8   124.14  3.000
 2ZQ  H5   C8   C10  121.68  3.000
 2ZQ  H5   C8   C7   119.86  3.000
 2ZQ  C10  C8   C7   118.46  3.000
 2ZQ  C7   N9   C1   118.10  3.000
 2ZQ  H6   C10  C8   121.31  3.000
 2ZQ  H6   C10  C2   119.40  3.000
 2ZQ  C8   C10  C2   119.29  3.000
 2ZQ  O13  N11  O12  124.64  3.000
 2ZQ  O13  N11  C3   117.40  3.000
 2ZQ  O12  N11  C3   117.94  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
 2ZQ  CONST_01  C6   C5   C3   C1    0.00  0.0  0
 2ZQ  CONST_02  C8   C7   N9   C1    0.00  0.0  0
 2ZQ  CONST_03  C6   C4   C2   C1    0.00  0.0  0
 2ZQ  CONST_04  C8   C10  C2   C1    0.00  0.0  0
 2ZQ  CONST_05  C5   C3   C1   C2    0.00  0.0  0
 2ZQ  CONST_06  C7   N9   C1   C2    0.00  0.0  0
 2ZQ  CONST_07  C5   C6   C4   C2    0.00  0.0  0
 2ZQ  CONST_08  C7   C8   C10  C2    0.00  0.0  0
 2ZQ  CONST_09  C4   C6   C5   C3    0.00  0.0  0
 2ZQ  CONST_10  C7   N9   C1   C3  180.00  0.0  0
 2ZQ  CONST_11  C4   C2   C1   C3    0.00  0.0  0
 2ZQ  CONST_12  C10  C2   C1   C3  180.00  0.0  0
 2ZQ  CONST_13  N9   C1   C2   C4  180.00  0.0  0
 2ZQ  CONST_14  C8   C10  C2   C4  180.00  0.0  0
 2ZQ  CONST_15  N9   C1   C3   C5  180.00  0.0  0
 2ZQ  CONST_16  C10  C2   C4   C6  180.00  0.0  0
 2ZQ  CONST_17  C10  C2   C1   N9    0.00  0.0  0
 2ZQ  CONST_18  C10  C8   C7   N9    0.00  0.0  0
 2ZQ  CONST_19  N11  C3   C1   C2  180.00  0.0  0
 2ZQ  CONST_20  N11  C3   C5   C6  180.00  0.0  0
 2ZQ  CONST_21  N11  C3   C1   N9    0.00  0.0  0
 2ZQ  CONST_22  H2   C5   C3   C1  180.00  0.0  0
 2ZQ  CONST_23  H4   C7   N9   C1  180.00  0.0  0
 2ZQ  CONST_24  H1   C4   C2   C1  180.00  0.0  0
 2ZQ  CONST_25  H6   C10  C2   C1  180.00  0.0  0
 2ZQ  CONST_26  H3   C6   C4   C2  180.00  0.0  0
 2ZQ  CONST_27  H5   C8   C10  C2  180.00  0.0  0

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
 2ZQ  plan-1  C1   0.020
 2ZQ  plan-1  C2   0.020
 2ZQ  plan-1  C3   0.020
 2ZQ  plan-1  C4   0.020
 2ZQ  plan-1  C5   0.020
 2ZQ  plan-1  C6   0.020
 2ZQ  plan-1  C7   0.020
 2ZQ  plan-1  C8   0.020
 2ZQ  plan-1  N9   0.020
 2ZQ  plan-1  C10  0.020
 2ZQ  plan-1  N11  0.020
 2ZQ  plan-1  H1   0.020
 2ZQ  plan-1  H2   0.020
 2ZQ  plan-1  H3   0.020
 2ZQ  plan-1  H4   0.020
 2ZQ  plan-1  H5   0.020
 2ZQ  plan-1  H6   0.020
 2ZQ  plan-2  C3   0.020
 2ZQ  plan-2  N11  0.020
 2ZQ  plan-2  O12  0.020
 2ZQ  plan-2  O13  0.020

