# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:46:42 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 5-nitroquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc2ncccc12
#
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
 7ZE  7ZE  '5-nitroquinoline         '  ligand  19  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7ZE
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
 7ZE  O1   O  O      0  -0.373  -2.1564   1.4748   0.7292
 7ZE  N2   N  N      1   0.326  -2.1841   0.4688   0.0590
 7ZE  O3   O  O     -1  -0.367  -3.1497   0.0931  -0.5609
 7ZE  C4   C  CR6    0   0.208  -0.9897  -0.3611   0.0219
 7ZE  C5   C  CR16   0  -0.274  -1.1857  -1.7152   0.0262
 7ZE  C6   C  CR16   0  -0.264  -0.0798  -2.5796   0.0566
 7ZE  C7   C  CR16   0  -0.267   1.1873  -2.0707   0.0582
 7ZE  C8   C  CR66   0   0.205   1.4079  -0.6748   0.0232
 7ZE  N9   N  N      0  -0.426   2.6928  -0.2529  -0.0029
 7ZE  C10  C  CR16   0  -0.070   2.9274   1.0285  -0.0605
 7ZE  C11  C  CR16   0  -0.311   1.9090   1.9999  -0.1097
 7ZE  C12  C  CR16   0  -0.164   0.6038   1.6032  -0.0731
 7ZE  C13  C  CR66   0   0.068   0.3050   0.2216   0.0087
 7ZE  H1   H  HCR6   0   0.305  -2.1849  -2.1274   0.0332
 7ZE  H2   H  HCR6   0   0.285  -0.2442  -3.6475   0.0817
 7ZE  H3   H  HCR6   0   0.283   2.0507  -2.7221   0.0808
 7ZE  H4   H  HCR6   0   0.275   3.9667   1.3372  -0.0786
 7ZE  H5   H  HCR6   0   0.284   2.1660   3.0477  -0.1775
 7ZE  H6   H  HCR6   0   0.280  -0.1744   2.3483  -0.1178

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
 7ZE  C11  C10  aromatic  1.408  0.020  1.408
 7ZE  C11  C12  aromatic  1.365  0.020  1.365
 7ZE  C10  N9   aromatic  1.304  0.020  1.304
 7ZE  N9   C8   aromatic  1.353  0.020  1.353
 7ZE  C12  C13  aromatic  1.416  0.020  1.416
 7ZE  C8   C13  aromatic  1.421  0.020  1.421
 7ZE  C8   C7   aromatic  1.414  0.020  1.414
 7ZE  C13  C4   aromatic  1.420  0.020  1.420
 7ZE  O1   N2   double    1.209  0.020  1.209
 7ZE  C7   C6   aromatic  1.365  0.020  1.365
 7ZE  C4   N2   single    1.455  0.020  1.455
 7ZE  C4   C5   aromatic  1.368  0.020  1.368
 7ZE  N2   O3   single    1.207  0.020  1.207
 7ZE  C6   C5   aromatic  1.404  0.020  1.404
 7ZE  C5   H1   single    0.930  0.020  1.080
 7ZE  C6   H2   single    0.930  0.020  1.080
 7ZE  C7   H3   single    0.930  0.020  1.080
 7ZE  C10  H4   single    0.930  0.020  1.080
 7ZE  C11  H5   single    0.930  0.020  1.080
 7ZE  C12  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
 7ZE  C4   N2   O3   117.77  3.000
 7ZE  O3   N2   O1   124.18  3.000
 7ZE  C4   N2   O1   118.03  3.000
 7ZE  C13  C4   C5   122.46  3.000
 7ZE  C5   C4   N2   116.55  3.000
 7ZE  C13  C4   N2   120.98  3.000
 7ZE  H1   C5   C6   119.55  3.000
 7ZE  H1   C5   C4   120.65  3.000
 7ZE  C6   C5   C4   119.78  3.000
 7ZE  H2   C6   C7   120.63  3.000
 7ZE  H2   C6   C5   119.27  3.000
 7ZE  C7   C6   C5   120.10  3.000
 7ZE  H3   C7   C8   118.07  3.000
 7ZE  H3   C7   C6   121.08  3.000
 7ZE  C8   C7   C6   120.85  3.000
 7ZE  C13  C8   N9   122.70  3.000
 7ZE  C13  C8   C7   120.12  3.000
 7ZE  N9   C8   C7   117.17  3.000
 7ZE  C10  N9   C8   118.57  3.000
 7ZE  H4   C10  C11  119.74  3.000
 7ZE  H4   C10  N9   116.93  3.000
 7ZE  C11  C10  N9   123.32  3.000
 7ZE  H5   C11  C12  120.72  3.000
 7ZE  H5   C11  C10  119.93  3.000
 7ZE  C12  C11  C10  119.35  3.000
 7ZE  H6   C12  C13  121.62  3.000
 7ZE  H6   C12  C11  119.23  3.000
 7ZE  C13  C12  C11  119.15  3.000
 7ZE  C12  C13  C8   116.89  3.000
 7ZE  C8   C13  C4   116.66  3.000
 7ZE  C12  C13  C4   126.40  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
 7ZE  CONST_01  C11  C12  C13  C4   180.00  0.0  0
 7ZE  CONST_02  N9   C8   C13  C4   180.00  0.0  0
 7ZE  CONST_03  C7   C8   C13  C4     0.00  0.0  0
 7ZE  CONST_04  C7   C6   C5   C4     0.00  0.0  0
 7ZE  CONST_05  C12  C13  C4   C5   180.00  0.0  0
 7ZE  CONST_06  C8   C13  C4   C5     0.00  0.0  0
 7ZE  CONST_07  C8   C7   C6   C5     0.00  0.0  0
 7ZE  CONST_08  N9   C8   C7   C6   180.00  0.0  0
 7ZE  CONST_09  C13  C8   C7   C6     0.00  0.0  0
 7ZE  CONST_10  C13  C4   C5   C6     0.00  0.0  0
 7ZE  CONST_11  C10  N9   C8   C7   180.00  0.0  0
 7ZE  CONST_12  C12  C13  C8   C7   180.00  0.0  0
 7ZE  CONST_13  C11  C10  N9   C8     0.00  0.0  0
 7ZE  CONST_14  C11  C12  C13  C8     0.00  0.0  0
 7ZE  CONST_15  C12  C11  C10  N9     0.00  0.0  0
 7ZE  CONST_16  C12  C13  C8   N9     0.00  0.0  0
 7ZE  CONST_17  C13  C12  C11  C10    0.00  0.0  0
 7ZE  CONST_18  C13  C8   N9   C10    0.00  0.0  0
 7ZE  CONST_19  C12  C13  C4   N2     0.00  0.0  0
 7ZE  CONST_20  C8   C13  C4   N2   180.00  0.0  0
 7ZE  CONST_21  C6   C5   C4   N2   180.00  0.0  0
 7ZE  CONST_22  H6   C12  C13  C4     0.00  0.0  0
 7ZE  CONST_23  H2   C6   C5   C4   180.00  0.0  0
 7ZE  CONST_24  H3   C7   C6   C5   180.00  0.0  0
 7ZE  CONST_25  H1   C5   C6   C7   180.00  0.0  0
 7ZE  CONST_26  H4   C10  N9   C8   180.00  0.0  0
 7ZE  CONST_27  H5   C11  C10  N9   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
 7ZE  plan-1  N2   0.020
 7ZE  plan-1  C4   0.020
 7ZE  plan-1  C5   0.020
 7ZE  plan-1  C6   0.020
 7ZE  plan-1  C7   0.020
 7ZE  plan-1  C8   0.020
 7ZE  plan-1  N9   0.020
 7ZE  plan-1  C10  0.020
 7ZE  plan-1  C11  0.020
 7ZE  plan-1  C12  0.020
 7ZE  plan-1  C13  0.020
 7ZE  plan-1  H1   0.020
 7ZE  plan-1  H2   0.020
 7ZE  plan-1  H3   0.020
 7ZE  plan-1  H4   0.020
 7ZE  plan-1  H5   0.020
 7ZE  plan-1  H6   0.020
 7ZE  plan-2  O1   0.020
 7ZE  plan-2  N2   0.020
 7ZE  plan-2  O3   0.020
 7ZE  plan-2  C4   0.020

