# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:01:24 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-nitroquinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c2ccccc2ncc1[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
 2NB  2NB  '3-nitroquinolin-4-amine  '  ligand  21  14  .  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_2NB
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
 2NB  OAB  O  O     -1  -0.429   3.1934   0.9732   0.0502
 2NB  NAN  N  N      1   0.348   2.7116  -0.1479   0.0055
 2NB  OAC  O  O      0  -0.402   3.4037  -1.1430  -0.0461
 2NB  CAK  C  CR6    0   0.093   1.2971  -0.2948   0.0111
 2NB  CAH  C  CR16   0  -0.127   0.7814  -1.6120  -0.0443
 2NB  NAI  N  N      0  -0.448  -0.4767  -1.9109  -0.0497
 2NB  CAL  C  CR66   0   0.190  -1.3715  -0.8805  -0.0014
 2NB  CAF  C  CR16   0  -0.293  -2.7389  -1.2108  -0.0117
 2NB  CAD  C  CR16   0  -0.249  -3.6981  -0.2311   0.0323
 2NB  CAE  C  CR16   0  -0.248  -3.3222   1.1180   0.0879
 2NB  CAG  C  CR16   0  -0.295  -1.9934   1.4627   0.1001
 2NB  CAM  C  CR66   0   0.032  -0.9897   0.4762   0.0567
 2NB  CAJ  C  CR6    0   0.431   0.4202   0.8075   0.0687
 2NB  NAA  N  NH2    0  -0.822   0.8008   2.0728   0.1299
 2NB  H1   H  HCR6   0   0.293   1.4774  -2.4404  -0.0844
 2NB  H2   H  HCR6   0   0.268  -3.0097  -2.2577  -0.0558
 2NB  H3   H  HCR6   0   0.271  -4.7467  -0.4974   0.0230
 2NB  H4   H  HCR6   0   0.273  -4.0775   1.8909   0.1207
 2NB  H5   H  HCR6   0   0.258  -1.7485   2.5154   0.1414
 2NB  H6   H  HNH2   0   0.427   0.1351   2.8232   0.1779
 2NB  H7   H  HNH2   0   0.430   1.7774   2.3124   0.1450

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
 2NB  CAE  CAG  aromatic  1.373  0.020  1.373
 2NB  CAE  CAD  aromatic  1.402  0.020  1.402
 2NB  CAG  CAM  aromatic  1.408  0.020  1.408
 2NB  CAD  CAF  aromatic  1.372  0.020  1.372
 2NB  NAA  CAJ  single    1.323  0.020  1.323
 2NB  CAM  CAJ  aromatic  1.448  0.020  1.448
 2NB  CAM  CAL  aromatic  1.411  0.020  1.411
 2NB  CAF  CAL  aromatic  1.407  0.020  1.407
 2NB  CAJ  CAK  aromatic  1.410  0.020  1.410
 2NB  CAL  NAI  aromatic  1.366  0.020  1.366
 2NB  CAK  NAN  single    1.422  0.020  1.422
 2NB  CAK  CAH  aromatic  1.416  0.020  1.416
 2NB  NAI  CAH  aromatic  1.293  0.020  1.293
 2NB  OAB  NAN  single    1.221  0.020  1.221
 2NB  NAN  OAC  double    1.213  0.020  1.213
 2NB  CAH  H1   single    0.930  0.020  1.080
 2NB  CAF  H2   single    0.930  0.020  1.080
 2NB  CAD  H3   single    0.930  0.020  1.080
 2NB  CAE  H4   single    0.930  0.020  1.080
 2NB  CAG  H5   single    0.930  0.020  1.080
 2NB  NAA  H6   single    0.860  0.020  1.020
 2NB  NAA  H7   single    0.860  0.020  1.020

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
 2NB  CAK  NAN  OAC  118.87  3.000
 2NB  OAC  NAN  OAB  121.98  3.000
 2NB  CAK  NAN  OAB  119.15  3.000
 2NB  CAJ  CAK  CAH  120.17  3.000
 2NB  CAH  CAK  NAN  117.28  3.000
 2NB  CAJ  CAK  NAN  122.55  3.000
 2NB  H1   CAH  NAI  116.64  3.000
 2NB  H1   CAH  CAK  118.63  3.000
 2NB  NAI  CAH  CAK  124.73  3.000
 2NB  CAL  NAI  CAH  117.58  3.000
 2NB  CAM  CAL  CAF  119.29  3.000
 2NB  CAF  CAL  NAI  117.36  3.000
 2NB  CAM  CAL  NAI  123.35  3.000
 2NB  H2   CAF  CAD  121.14  3.000
 2NB  H2   CAF  CAL  118.07  3.000
 2NB  CAD  CAF  CAL  120.78  3.000
 2NB  H3   CAD  CAE  119.81  3.000
 2NB  H3   CAD  CAF  120.11  3.000
 2NB  CAE  CAD  CAF  120.08  3.000
 2NB  H4   CAE  CAG  119.77  3.000
 2NB  H4   CAE  CAD  120.13  3.000
 2NB  CAG  CAE  CAD  120.11  3.000
 2NB  H5   CAG  CAM  121.45  3.000
 2NB  H5   CAG  CAE  117.64  3.000
 2NB  CAM  CAG  CAE  120.92  3.000
 2NB  CAJ  CAM  CAG  122.23  3.000
 2NB  CAJ  CAM  CAL  118.94  3.000
 2NB  CAG  CAM  CAL  118.83  3.000
 2NB  NAA  CAJ  CAM  119.95  3.000
 2NB  CAM  CAJ  CAK  115.23  3.000
 2NB  NAA  CAJ  CAK  124.82  3.000
 2NB  H7   NAA  H6   117.71  3.000
 2NB  H7   NAA  CAJ  120.53  3.000
 2NB  H6   NAA  CAJ  121.75  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
 2NB  CONST_01  CAG  CAM  CAJ  CAK  180.00  0.0  0
 2NB  CONST_02  CAL  CAM  CAJ  CAK    0.00  0.0  0
 2NB  CONST_03  CAL  NAI  CAH  CAK    0.00  0.0  0
 2NB  CONST_04  CAM  CAJ  CAK  CAH    0.00  0.0  0
 2NB  CONST_05  CAM  CAL  NAI  CAH    0.00  0.0  0
 2NB  CONST_06  CAF  CAL  NAI  CAH  180.00  0.0  0
 2NB  CONST_07  CAG  CAM  CAL  NAI  180.00  0.0  0
 2NB  CONST_08  CAJ  CAM  CAL  NAI    0.00  0.0  0
 2NB  CONST_09  CAD  CAF  CAL  NAI  180.00  0.0  0
 2NB  CONST_10  CAJ  CAK  CAH  NAI    0.00  0.0  0
 2NB  CONST_11  CAE  CAG  CAM  CAL    0.00  0.0  0
 2NB  CONST_12  CAE  CAD  CAF  CAL    0.00  0.0  0
 2NB  CONST_13  CAG  CAE  CAD  CAF    0.00  0.0  0
 2NB  CONST_14  CAG  CAM  CAL  CAF    0.00  0.0  0
 2NB  CONST_15  CAJ  CAM  CAL  CAF  180.00  0.0  0
 2NB  CONST_16  CAM  CAG  CAE  CAD    0.00  0.0  0
 2NB  CONST_17  CAM  CAL  CAF  CAD    0.00  0.0  0
 2NB  CONST_18  CAJ  CAM  CAG  CAE  180.00  0.0  0
 2NB  CONST_19  CAM  CAJ  CAK  NAN  180.00  0.0  0
 2NB  CONST_20  NAI  CAH  CAK  NAN  180.00  0.0  0
 2NB  CONST_21  NAA  CAJ  CAK  CAH  180.00  0.0  0
 2NB  CONST_22  NAA  CAJ  CAM  CAL  180.00  0.0  0
 2NB  CONST_23  NAA  CAJ  CAM  CAG    0.00  0.0  0
 2NB  CONST_24  H2   CAF  CAL  NAI    0.00  0.0  0
 2NB  CONST_25  H5   CAG  CAM  CAL  180.00  0.0  0
 2NB  CONST_26  H3   CAD  CAF  CAL  180.00  0.0  0
 2NB  CONST_27  H1   CAH  NAI  CAL  180.00  0.0  0
 2NB  CONST_28  H4   CAE  CAD  CAF  180.00  0.0  0
 2NB  CONST_29  CAJ  CAK  NAN  OAB    0.00  0.0  0
 2NB  CONST_30  CAH  CAK  NAN  OAB  180.00  0.0  0
 2NB  CONST_31  CAJ  CAK  NAN  OAC  180.00  0.0  0
 2NB  CONST_32  CAH  CAK  NAN  OAC    0.00  0.0  0
 2NB  CONST_33  H6   NAA  CAJ  CAK  180.00  0.0  0
 2NB  CONST_34  H7   NAA  CAJ  CAK    0.00  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
 2NB  plan-1  NAN  0.020
 2NB  plan-1  CAK  0.020
 2NB  plan-1  CAH  0.020
 2NB  plan-1  NAI  0.020
 2NB  plan-1  CAL  0.020
 2NB  plan-1  CAF  0.020
 2NB  plan-1  CAD  0.020
 2NB  plan-1  CAE  0.020
 2NB  plan-1  CAG  0.020
 2NB  plan-1  CAM  0.020
 2NB  plan-1  CAJ  0.020
 2NB  plan-1  NAA  0.020
 2NB  plan-1  H1   0.020
 2NB  plan-1  H2   0.020
 2NB  plan-1  H3   0.020
 2NB  plan-1  H4   0.020
 2NB  plan-1  H5   0.020
 2NB  plan-2  OAB  0.020
 2NB  plan-2  NAN  0.020
 2NB  plan-2  OAC  0.020
 2NB  plan-2  CAK  0.020
 2NB  plan-3  CAJ  0.020
 2NB  plan-3  NAA  0.020
 2NB  plan-3  H6   0.020
 2NB  plan-3  H7   0.020

