# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:11:50 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-nitroquinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c2cccnc12)[N+]([O-])=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
 HNQ  HNQ  '5-nitroquinolin-8-ol     '  ligand  20  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HNQ
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
 HNQ  C1   C  CR6    0   0.180  -1.1371   0.5513   0.0097
 HNQ  N1   N  N      1   0.328  -2.5367   0.2069  -0.0027
 HNQ  O1   O  O     -1  -0.387  -3.3258   1.0269  -0.4182
 HNQ  C2   C  CR16   0  -0.283  -0.8258   1.8922   0.0256
 HNQ  N2   N  N      0  -0.466   2.2998  -0.7732   0.1252
 HNQ  O2   O  O      0  -0.392  -2.8718  -0.8781   0.4220
 HNQ  C3   C  CR16   0  -0.374   0.4913   2.3423   0.0981
 HNQ  O3   O  OH1    0  -0.594   2.7781   1.8072   0.2164
 HNQ  C4   C  CR6    0   0.369   1.5149   1.4260   0.1431
 HNQ  C5   C  CR66   0   0.125   1.2197   0.0284   0.1030
 HNQ  C6   C  CR16   0  -0.046   2.1265  -2.0649   0.0630
 HNQ  C7   C  CR16   0  -0.318   0.8503  -2.6437  -0.0423
 HNQ  C8   C  CR16   0  -0.165  -0.2601  -1.8452  -0.0558
 HNQ  C9   C  CR66   0   0.089  -0.1124  -0.4389   0.0348
 HNQ  H2   H  HCR6   0   0.307  -1.6153   2.6291   0.0046
 HNQ  H3   H  HCR6   0   0.290   0.6977   3.4033   0.1263
 HNQ  HO3  H  HOH1   0   0.479   3.3287   1.0024   0.2301
 HNQ  H6   H  HCR6   0   0.283   3.0118  -2.6892   0.0862
 HNQ  H7   H  HCR6   0   0.287   0.7533  -3.7178  -0.1134
 HNQ  H8   H  HCR6   0   0.286  -1.2314  -2.3019  -0.1458

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
 HNQ  C1  N1   single    1.441  0.020  1.441
 HNQ  C1  C2   aromatic  1.377  0.020  1.377
 HNQ  C1  C9   aromatic  1.425  0.020  1.425
 HNQ  N1  O1   single    1.211  0.020  1.211
 HNQ  N1  O2   double    1.212  0.020  1.212
 HNQ  C2  C3   aromatic  1.394  0.020  1.394
 HNQ  N2  C5   aromatic  1.345  0.020  1.345
 HNQ  N2  C6   aromatic  1.305  0.020  1.305
 HNQ  C3  C4   aromatic  1.375  0.020  1.375
 HNQ  O3  C4   single    1.322  0.020  1.322
 HNQ  C4  C5   aromatic  1.429  0.020  1.429
 HNQ  C5  C9   aromatic  1.413  0.020  1.413
 HNQ  C6  C7   aromatic  1.405  0.020  1.405
 HNQ  C7  C8   aromatic  1.368  0.020  1.368
 HNQ  C8  C9   aromatic  1.417  0.020  1.417
 HNQ  C2  H2   single    0.930  0.020  1.080
 HNQ  C3  H3   single    0.930  0.020  1.080
 HNQ  O3  HO3  single    0.850  0.020  0.980
 HNQ  C6  H6   single    0.930  0.020  1.080
 HNQ  C7  H7   single    0.930  0.020  1.080
 HNQ  C8  H8   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
 HNQ  C9   C1  C2  120.93  3.000
 HNQ  C9   C1  N1  122.16  3.000
 HNQ  C2   C1  N1  116.90  3.000
 HNQ  O2   N1  O1  123.08  3.000
 HNQ  O2   N1  C1  118.63  3.000
 HNQ  O1   N1  C1  118.27  3.000
 HNQ  H2   C2  C3  118.12  3.000
 HNQ  H2   C2  C1  119.93  3.000
 HNQ  C3   C2  C1  121.93  3.000
 HNQ  C6   N2  C5  118.85  3.000
 HNQ  H3   C3  C4  120.74  3.000
 HNQ  H3   C3  C2  119.91  3.000
 HNQ  C4   C3  C2  119.35  3.000
 HNQ  HO3  O3  C4  107.60  3.000
 HNQ  C5   C4  O3  118.76  3.000
 HNQ  C5   C4  C3  119.81  3.000
 HNQ  O3   C4  C3  121.42  3.000
 HNQ  C9   C5  C4  121.30  3.000
 HNQ  C9   C5  N2  124.09  3.000
 HNQ  C4   C5  N2  114.61  3.000
 HNQ  H6   C6  C7  120.42  3.000
 HNQ  H6   C6  N2  117.45  3.000
 HNQ  C7   C6  N2  122.14  3.000
 HNQ  H7   C7  C8  120.44  3.000
 HNQ  H7   C7  C6  119.73  3.000
 HNQ  C8   C7  C6  119.84  3.000
 HNQ  H8   C8  C9  121.35  3.000
 HNQ  H8   C8  C7  119.04  3.000
 HNQ  C9   C8  C7  119.61  3.000
 HNQ  C8   C9  C5  115.44  3.000
 HNQ  C8   C9  C1  127.84  3.000
 HNQ  C5   C9  C1  116.67  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
 HNQ  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 HNQ  CONST_02  N2  C5  C9  C1  180.00  0.0  0
 HNQ  CONST_03  C4  C5  C9  C1    0.00  0.0  0
 HNQ  CONST_04  C7  C8  C9  C1  180.00  0.0  0
 HNQ  CONST_05  C5  C9  C1  C2    0.00  0.0  0
 HNQ  CONST_06  C8  C9  C1  C2  180.00  0.0  0
 HNQ  CONST_07  C5  C4  C3  C2    0.00  0.0  0
 HNQ  CONST_08  C3  C4  C5  N2  180.00  0.0  0
 HNQ  CONST_09  C8  C9  C5  N2    0.00  0.0  0
 HNQ  CONST_10  C8  C7  C6  N2    0.00  0.0  0
 HNQ  CONST_11  C9  C1  C2  C3    0.00  0.0  0
 HNQ  CONST_12  C9  C5  C4  C3    0.00  0.0  0
 HNQ  CONST_13  C6  N2  C5  C4  180.00  0.0  0
 HNQ  CONST_14  C8  C9  C5  C4  180.00  0.0  0
 HNQ  CONST_15  C7  C6  N2  C5    0.00  0.0  0
 HNQ  CONST_16  C7  C8  C9  C5    0.00  0.0  0
 HNQ  CONST_17  C9  C5  N2  C6    0.00  0.0  0
 HNQ  CONST_18  C9  C8  C7  C6    0.00  0.0  0
 HNQ  CONST_19  C3  C2  C1  N1  180.00  0.0  0
 HNQ  CONST_20  C5  C9  C1  N1  180.00  0.0  0
 HNQ  CONST_21  C8  C9  C1  N1    0.00  0.0  0
 HNQ  CONST_22  O3  C4  C3  C2  180.00  0.0  0
 HNQ  CONST_23  O3  C4  C5  N2    0.00  0.0  0
 HNQ  CONST_24  C9  C5  C4  O3  180.00  0.0  0
 HNQ  CONST_25  H3  C3  C2  C1  180.00  0.0  0
 HNQ  CONST_26  H8  C8  C9  C1    0.00  0.0  0
 HNQ  CONST_27  H7  C7  C6  N2  180.00  0.0  0
 HNQ  CONST_28  H2  C2  C3  C4  180.00  0.0  0
 HNQ  CONST_29  H6  C6  N2  C5  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
 HNQ  plan-1  C1  0.020
 HNQ  plan-1  N1  0.020
 HNQ  plan-1  C2  0.020
 HNQ  plan-1  N2  0.020
 HNQ  plan-1  C3  0.020
 HNQ  plan-1  O3  0.020
 HNQ  plan-1  C4  0.020
 HNQ  plan-1  C5  0.020
 HNQ  plan-1  C6  0.020
 HNQ  plan-1  C7  0.020
 HNQ  plan-1  C8  0.020
 HNQ  plan-1  C9  0.020
 HNQ  plan-1  H2  0.020
 HNQ  plan-1  H3  0.020
 HNQ  plan-1  H6  0.020
 HNQ  plan-1  H7  0.020
 HNQ  plan-1  H8  0.020
 HNQ  plan-2  C1  0.020
 HNQ  plan-2  N1  0.020
 HNQ  plan-2  O1  0.020
 HNQ  plan-2  O2  0.020

