# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:50:08 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-nitrobenzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1C(O)=O)[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
 K8G  K8G  '4-nitrobenzene-1,2-dicarboxylic acid'  ligand  18  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K8G
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
 K8G  C13  C  C      0   0.400  -1.4065  -1.7488   0.1492
 K8G  C02  C  C      0   0.380  -2.4061   1.1339  -0.1859
 K8G  C04  C  CR6    0  -0.031  -0.9385   0.7613  -0.0690
 K8G  C05  C  CR16   0  -0.286  -0.0168   1.8110  -0.1183
 K8G  C06  C  CR16   0  -0.270   1.3448   1.5847  -0.0937
 K8G  C07  C  CR6    0   0.249   1.7925   0.2718  -0.0158
 K8G  C11  C  CR16   0  -0.312   0.9005  -0.7883   0.0346
 K8G  C12  C  CR6    0  -0.119  -0.4676  -0.5542   0.0191
 K8G  N08  N  N      1   0.325   3.2156   0.0065   0.0125
 K8G  O01  O  O      0  -0.603  -2.9142   0.9355  -1.3016
 K8G  O03  O  OC    -1  -0.606  -2.9096   1.6916   0.8035
 K8G  O09  O  O     -1  -0.391   3.5859  -1.1443   0.0798
 K8G  O10  O  O      0  -0.392   3.9761   0.9481  -0.0339
 K8G  O14  O  O      0  -0.577  -2.5555  -1.5034   0.5524
 K8G  O15  O  OC    -1  -0.594  -0.9275  -2.8641  -0.1339
 K8G  H1   H  HCR6   0   0.262  -0.3708   2.8325  -0.1825
 K8G  H2   H  HCR6   0   0.286   2.0337   2.4156  -0.1333
 K8G  H3   H  HCR6   0   0.279   1.2536  -1.8079   0.0894

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
 K8G  O01  C02  deloc     1.242  0.020  1.242
 K8G  O09  N08  single    1.211  0.020  1.211
 K8G  C05  C06  aromatic  1.380  0.020  1.380
 K8G  C05  C04  aromatic  1.398  0.020  1.398
 K8G  C06  C07  aromatic  1.389  0.020  1.389
 K8G  O14  C13  deloc     1.242  0.020  1.242
 K8G  C02  C04  single    1.519  0.020  1.519
 K8G  C02  O03  deloc     1.242  0.020  1.242
 K8G  C04  C12  aromatic  1.400  0.020  1.400
 K8G  C07  N08  single    1.448  0.020  1.448
 K8G  C07  C11  aromatic  1.386  0.020  1.386
 K8G  N08  O10  double    1.211  0.020  1.211
 K8G  C12  C11  aromatic  1.388  0.020  1.388
 K8G  C12  C13  single    1.525  0.020  1.525
 K8G  C13  O15  deloc     1.246  0.020  1.246
 K8G  C05  H1   single    0.930  0.020  1.080
 K8G  C06  H2   single    0.930  0.020  1.080
 K8G  C11  H3   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
 K8G  O15  C13  O14  127.30  3.000
 K8G  O15  C13  C12  116.42  3.000
 K8G  O14  C13  C12  116.26  3.000
 K8G  O03  C02  O01  128.42  3.000
 K8G  O03  C02  C04  116.14  3.000
 K8G  O01  C02  C04  115.17  3.000
 K8G  C12  C04  C05  119.08  3.000
 K8G  C12  C04  C02  124.09  3.000
 K8G  C05  C04  C02  116.76  3.000
 K8G  H1   C05  C06  118.56  3.000
 K8G  H1   C05  C04  119.66  3.000
 K8G  C06  C05  C04  121.78  3.000
 K8G  H2   C06  C07  121.57  3.000
 K8G  H2   C06  C05  120.15  3.000
 K8G  C07  C06  C05  118.27  3.000
 K8G  N08  C07  C11  119.44  3.000
 K8G  C11  C07  C06  121.15  3.000
 K8G  N08  C07  C06  119.40  3.000
 K8G  H3   C11  C12  118.81  3.000
 K8G  H3   C11  C07  120.88  3.000
 K8G  C12  C11  C07  120.31  3.000
 K8G  C11  C12  C04  119.39  3.000
 K8G  C11  C12  C13  118.27  3.000
 K8G  C04  C12  C13  122.30  3.000
 K8G  O10  N08  O09  123.29  3.000
 K8G  O10  N08  C07  118.29  3.000
 K8G  O09  N08  C07  118.41  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
 K8G  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 K8G  CONST_02  C07  C11  C12  C04    0.00   0.0  0
 K8G  CONST_03  C11  C07  C06  C05    0.00   0.0  0
 K8G  CONST_04  C11  C12  C04  C05    0.00   0.0  0
 K8G  CONST_05  C12  C04  C05  C06    0.00   0.0  0
 K8G  CONST_06  C12  C11  C07  C06    0.00   0.0  0
 K8G  CONST_07  C05  C04  C12  C13  180.00   0.0  0
 K8G  CONST_08  C07  C11  C12  C13  180.00   0.0  0
 K8G  CONST_09  C06  C05  C04  C02  180.00   0.0  0
 K8G  CONST_10  C11  C12  C04  C02  180.00   0.0  0
 K8G  CONST_11  N08  C07  C06  C05  180.00   0.0  0
 K8G  CONST_12  N08  C07  C11  C12  180.00   0.0  0
 K8G  CONST_13  H2   C06  C05  C04  180.00   0.0  0
 K8G  CONST_14  H3   C11  C12  C04  180.00   0.0  0
 K8G  CONST_15  H1   C05  C06  C07  180.00   0.0  0
 K8G  CONST_16  O09  N08  C07  C06  180.00   0.0  0
 K8G  CONST_17  O10  N08  C07  C06    0.00   0.0  0
 K8G  CONST_18  O09  N08  C07  C11    0.00   0.0  0
 K8G  CONST_19  O10  N08  C07  C11  180.00   0.0  0
 K8G  Var_01    O14  C13  C12  C04  -19.90  30.0  2
 K8G  Var_02    O01  C02  C04  C05  101.90  30.0  2

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
 K8G  plan-1  C13  0.020
 K8G  plan-1  C02  0.020
 K8G  plan-1  C04  0.020
 K8G  plan-1  C05  0.020
 K8G  plan-1  C06  0.020
 K8G  plan-1  C07  0.020
 K8G  plan-1  C11  0.020
 K8G  plan-1  C12  0.020
 K8G  plan-1  N08  0.020
 K8G  plan-1  H1   0.020
 K8G  plan-1  H2   0.020
 K8G  plan-1  H3   0.020
 K8G  plan-2  C07  0.020
 K8G  plan-2  N08  0.020
 K8G  plan-2  O09  0.020
 K8G  plan-2  O10  0.020
 K8G  plan-3  C13  0.020
 K8G  plan-3  C12  0.020
 K8G  plan-3  O14  0.020
 K8G  plan-3  O15  0.020
 K8G  plan-4  C02  0.020
 K8G  plan-4  C04  0.020
 K8G  plan-4  O01  0.020
 K8G  plan-4  O03  0.020

