# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:33:06 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3,5-dinitrobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(c1O)[N+]([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
 DNC  DNC  3,5-dinitrobenzene-1,2-diol  ligand  18  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DNC
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
 DNC  C1   C  CR6    0   0.448   1.8401  -0.0750   0.0438
 DNC  O1   O  OH1    0  -0.642   3.1710  -0.1215  -0.0713
 DNC  C2   C  CR6    0   0.244   1.0220   0.0067  -1.1073
 DNC  O2   O  OH1    0  -0.605   1.6623   0.0391  -2.2598
 DNC  C3   C  CR6    0   0.277  -0.3671   0.0457  -0.9287
 DNC  N1   N  N      1   0.322  -1.2389   0.0926  -2.0755
 DNC  O3   O  O     -1  -0.425  -2.4259   0.1505  -1.9044
 DNC  O4   O  O      0  -0.427  -0.7208   0.0975  -3.1809
 DNC  C4   C  CR16   0  -0.388  -0.9476   0.0163   0.3338
 DNC  C5   C  CR6    0   0.416  -0.1165  -0.0459   1.4240
 DNC  N2   N  N      1   0.268  -0.6984  -0.0734   2.7517
 DNC  O5   O  O     -1  -0.406   0.0543  -0.1329   3.6954
 DNC  O6   O  O      0  -0.363  -1.9025  -0.0281   2.8479
 DNC  C6   C  CR16   0  -0.388   1.2725  -0.0987   1.2936
 DNC  HO1  H  HOH1   0   0.478   3.4453  -0.2147  -0.9928
 DNC  HO2  H  HOH1   0   0.484   1.0158   0.0802  -2.9931
 DNC  H4   H  HCR6   0   0.351  -2.0209   0.0476   0.4416
 DNC  H6   H  HCR6   0   0.354   1.9172  -0.1623   2.1603

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
 DNC  C1  O1   single    1.337  0.020  1.337
 DNC  C1  C2   aromatic  1.415  0.020  1.415
 DNC  C1  C6   aromatic  1.373  0.020  1.373
 DNC  O1  HO1  single    0.850  0.020  0.980
 DNC  C2  O2   single    1.319  0.020  1.319
 DNC  C2  C3   aromatic  1.401  0.020  1.401
 DNC  O2  HO2  single    0.850  0.020  0.980
 DNC  C3  N1   single    1.441  0.020  1.441
 DNC  C3  C4   aromatic  1.390  0.020  1.390
 DNC  N1  O3   single    1.201  0.020  1.201
 DNC  N1  O4   double    1.221  0.020  1.221
 DNC  C4  C5   aromatic  1.372  0.020  1.372
 DNC  C4  H4   single    0.930  0.020  1.080
 DNC  C5  N2   single    1.450  0.020  1.450
 DNC  C5  C6   aromatic  1.396  0.020  1.396
 DNC  N2  O5   single    1.209  0.020  1.209
 DNC  N2  O6   double    1.209  0.020  1.209
 DNC  C6  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
 DNC  C6   C1  C2  120.17  3.000
 DNC  C6   C1  O1  119.30  3.000
 DNC  C2   C1  O1  120.52  3.000
 DNC  HO1  O1  C1  111.60  3.000
 DNC  C3   C2  O2  126.30  3.000
 DNC  C3   C2  C1  118.12  3.000
 DNC  O2   C2  C1  115.58  3.000
 DNC  HO2  O2  C2  109.58  3.000
 DNC  C4   C3  N1  118.08  3.000
 DNC  C4   C3  C2  121.96  3.000
 DNC  N1   C3  C2  119.94  3.000
 DNC  O4   N1  O3  123.26  3.000
 DNC  O4   N1  C3  117.64  3.000
 DNC  O3   N1  C3  119.09  3.000
 DNC  H4   C4  C5  121.62  3.000
 DNC  H4   C4  C3  120.37  3.000
 DNC  C5   C4  C3  118.01  3.000
 DNC  C6   C5  N2  118.95  3.000
 DNC  C6   C5  C4  122.01  3.000
 DNC  N2   C5  C4  119.03  3.000
 DNC  O6   N2  O5  124.06  3.000
 DNC  O6   N2  C5  118.16  3.000
 DNC  O5   N2  C5  117.78  3.000
 DNC  H6   C6  C5  121.34  3.000
 DNC  H6   C6  C1  118.94  3.000
 DNC  C5   C6  C1  119.72  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
 DNC  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 DNC  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 DNC  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 DNC  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 DNC  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 DNC  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 DNC  CONST_07  N1  C3  C2  C1  180.00  0.0  0
 DNC  CONST_08  N2  C5  C6  C1  180.00  0.0  0
 DNC  CONST_09  C3  C2  C1  O1  180.00  0.0  0
 DNC  CONST_10  C5  C6  C1  O1  180.00  0.0  0
 DNC  CONST_11  C6  C1  C2  O2  180.00  0.0  0
 DNC  CONST_12  C4  C3  C2  O2  180.00  0.0  0
 DNC  CONST_13  N2  C5  C4  C3  180.00  0.0  0
 DNC  CONST_14  C5  C4  C3  N1  180.00  0.0  0
 DNC  CONST_15  H6  C6  C1  C2  180.00  0.0  0
 DNC  CONST_16  H4  C4  C3  C2  180.00  0.0  0
 DNC  CONST_17  O3  N1  C3  C2  180.00  0.0  0
 DNC  CONST_18  O4  N1  C3  C2    0.00  0.0  0
 DNC  CONST_19  C4  C3  N1  O3    0.00  0.0  0
 DNC  CONST_20  C4  C3  N1  O4  180.00  0.0  0
 DNC  CONST_21  O5  N2  C5  C4  180.00  0.0  0
 DNC  CONST_22  O6  N2  C5  C4    0.00  0.0  0
 DNC  CONST_23  C6  C5  N2  O5    0.00  0.0  0
 DNC  CONST_24  C6  C5  N2  O6  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
 DNC  plan-1  C1  0.020
 DNC  plan-1  O1  0.020
 DNC  plan-1  C2  0.020
 DNC  plan-1  O2  0.020
 DNC  plan-1  C3  0.020
 DNC  plan-1  N1  0.020
 DNC  plan-1  C4  0.020
 DNC  plan-1  C5  0.020
 DNC  plan-1  N2  0.020
 DNC  plan-1  C6  0.020
 DNC  plan-1  H4  0.020
 DNC  plan-1  H6  0.020
 DNC  plan-2  C3  0.020
 DNC  plan-2  N1  0.020
 DNC  plan-2  O3  0.020
 DNC  plan-2  O4  0.020
 DNC  plan-3  C5  0.020
 DNC  plan-3  N2  0.020
 DNC  plan-3  O5  0.020
 DNC  plan-3  O6  0.020

