# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:05:11 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-nitrobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)[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
 4NC  4NC  '4-nitrobenzene-1,2-diol  '  ligand  16  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4NC
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
 4NC  C1   C  CR6    0   0.215   0.4229   0.0967   1.8049
 4NC  C2   C  CR6    0   0.254  -0.8630  -0.0236   1.2467
 4NC  C3   C  CR16   0  -0.374  -1.0082  -0.0913  -0.1225
 4NC  C4   C  CR6    0   0.325   0.1183  -0.0219  -0.9373
 4NC  C5   C  CR16   0  -0.353   1.3923   0.0860  -0.4018
 4NC  C6   C  CR16   0  -0.264   1.5358   0.1396   0.9720
 4NC  O7   O  OH1    0  -0.676   0.4953   0.1497   3.1375
 4NC  O8   O  OH1    0  -0.543  -1.9639  -0.0242   2.0325
 4NC  N9   N  N      1   0.328  -0.0498  -0.0704  -2.3714
 4NC  O10  O  O      0  -0.475   0.9408  -0.0299  -3.0665
 4NC  O11  O  O     -1  -0.294  -1.1747  -0.1343  -2.8149
 4NC  H3   H  HCR6   0   0.288  -2.0017  -0.1910  -0.5372
 4NC  H5   H  HCR6   0   0.289   2.2672   0.1275  -1.0330
 4NC  H6   H  HCR6   0   0.306   2.5259   0.2260   1.4034
 4NC  HO7  H  HOH1   0   0.469   1.4099   0.2490   3.4281
 4NC  HO8  H  HOH1   0   0.507  -1.8362  -0.5929   2.8011

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
 4NC  C1  C2   aromatic  1.407  0.020  1.407
 4NC  C1  C6   aromatic  1.391  0.020  1.391
 4NC  C1  O7   single    1.336  0.020  1.336
 4NC  C2  C3   aromatic  1.379  0.020  1.379
 4NC  C2  O8   single    1.353  0.020  1.353
 4NC  C3  C4   aromatic  1.392  0.020  1.392
 4NC  C3  H3   single    0.930  0.020  1.080
 4NC  C4  C5   aromatic  1.386  0.020  1.386
 4NC  C4  N9   single    1.445  0.020  1.445
 4NC  C5  C6   aromatic  1.382  0.020  1.382
 4NC  C5  H5   single    0.930  0.020  1.080
 4NC  C6  H6   single    0.930  0.020  1.080
 4NC  O7  HO7  single    0.850  0.020  0.980
 4NC  O8  HO8  single    0.850  0.020  0.980
 4NC  N9  O10  double    1.211  0.020  1.211
 4NC  N9  O11  single    1.211  0.020  1.211

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
 4NC  O7   C1  C6   123.57  3.000
 4NC  O7   C1  C2   116.66  3.000
 4NC  C6   C1  C2   119.76  3.000
 4NC  O8   C2  C3   119.42  3.000
 4NC  O8   C2  C1   120.90  3.000
 4NC  C3   C2  C1   119.64  3.000
 4NC  H3   C3  C4   121.58  3.000
 4NC  H3   C3  C2   118.84  3.000
 4NC  C4   C3  C2   119.58  3.000
 4NC  N9   C4  C5   119.54  3.000
 4NC  N9   C4  C3   119.02  3.000
 4NC  C5   C4  C3   121.44  3.000
 4NC  H5   C5  C6   119.69  3.000
 4NC  H5   C5  C4   121.46  3.000
 4NC  C6   C5  C4   118.84  3.000
 4NC  H6   C6  C5   119.59  3.000
 4NC  H6   C6  C1   119.69  3.000
 4NC  C5   C6  C1   120.72  3.000
 4NC  HO7  O7  C1   110.85  3.000
 4NC  HO8  O8  C2   110.82  3.000
 4NC  O11  N9  O10  123.48  3.000
 4NC  O11  N9  C4   118.26  3.000
 4NC  O10  N9  C4   118.26  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
 4NC  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 4NC  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 4NC  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 4NC  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 4NC  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 4NC  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 4NC  CONST_07  N9   C4  C3  C2  180.00  0.0  0
 4NC  CONST_08  O7   C1  C2  C3  180.00  0.0  0
 4NC  CONST_09  O8   C2  C3  C4  180.00  0.0  0
 4NC  CONST_10  O7   C1  C6  C5  180.00  0.0  0
 4NC  CONST_11  O8   C2  C1  C6  180.00  0.0  0
 4NC  CONST_12  N9   C4  C5  C6  180.00  0.0  0
 4NC  CONST_13  H3   C3  C2  C1  180.00  0.0  0
 4NC  CONST_14  H5   C5  C6  C1  180.00  0.0  0
 4NC  CONST_15  H6   C6  C1  C2  180.00  0.0  0
 4NC  CONST_16  O10  N9  C4  C3  180.00  0.0  0
 4NC  CONST_17  O11  N9  C4  C3    0.00  0.0  0
 4NC  CONST_18  O10  N9  C4  C5    0.00  0.0  0
 4NC  CONST_19  O11  N9  C4  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
 4NC  plan-1  C1   0.020
 4NC  plan-1  C2   0.020
 4NC  plan-1  C3   0.020
 4NC  plan-1  C4   0.020
 4NC  plan-1  C5   0.020
 4NC  plan-1  C6   0.020
 4NC  plan-1  O7   0.020
 4NC  plan-1  O8   0.020
 4NC  plan-1  N9   0.020
 4NC  plan-1  H3   0.020
 4NC  plan-1  H5   0.020
 4NC  plan-1  H6   0.020
 4NC  plan-2  C4   0.020
 4NC  plan-2  N9   0.020
 4NC  plan-2  O10  0.020
 4NC  plan-2  O11  0.020

