# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:17:20 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2,5-dinitrophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(ccc1[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
 ANX  ANX  '2,5-dinitrophenol        '  ligand  17  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ANX
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
 ANX  O1   O  OH1    0  -0.592   1.8837  -1.1396   4.0032
 ANX  C1   C  CR6    0   0.389   1.8233  -1.0812   2.6855
 ANX  C2   C  CR6    0   0.192   0.7777  -0.5154   1.9343
 ANX  N2   N  N      1   0.370  -0.3680   0.0715   2.5889
 ANX  O21  O  O     -1  -0.349  -1.2462   0.5395   1.9158
 ANX  O22  O  O      0  -0.413  -0.3937   0.0674   3.8092
 ANX  C3   C  CR16   0  -0.293   0.8127  -0.5005   0.5414
 ANX  C4   C  CR16   0  -0.287   1.8768  -1.0422  -0.1386
 ANX  O41  O  O     -1  -0.358   4.0698  -2.1028  -1.2943
 ANX  O42  O  O      0  -0.360   4.8985  -2.7369   0.5678
 ANX  C5   C  CR6    0   0.299   2.9052  -1.6050   0.6100
 ANX  C6   C  CR16   0  -0.376   2.8991  -1.6355   1.9830
 ANX  H5   H  HOH1   0   0.489   1.0835  -0.7324   4.3825
 ANX  H3   H  HCR6   0   0.320  -0.0013  -0.0604  -0.0146
 ANX  H4   H  HCR6   0   0.312   1.8960  -1.0247  -1.2169
 ANX  H6   H  HCR6   0   0.326   3.7081  -2.0775   2.5478
 ANX  N1   N  N      1   0.331   4.0480  -2.1954  -0.0926

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
 ANX  O1  C1   single    1.320  0.020  1.320
 ANX  O1  H5   single    0.850  0.020  0.980
 ANX  C1  C2   aromatic  1.406  0.020  1.406
 ANX  C1  C6   aromatic  1.399  0.020  1.399
 ANX  C2  N2   single    1.444  0.020  1.444
 ANX  C2  C3   aromatic  1.393  0.020  1.393
 ANX  N2  O21  single    1.201  0.020  1.201
 ANX  N2  O22  double    1.221  0.020  1.221
 ANX  C3  C4   aromatic  1.374  0.020  1.374
 ANX  C3  H3   single    0.930  0.020  1.080
 ANX  C4  C5   aromatic  1.391  0.020  1.391
 ANX  C4  H4   single    0.930  0.020  1.080
 ANX  N1  O41  single    1.205  0.020  1.205
 ANX  N1  O42  double    1.205  0.020  1.205
 ANX  N1  C5   single    1.466  0.020  1.466
 ANX  C5  C6   aromatic  1.373  0.020  1.373
 ANX  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
 ANX  H5   O1  C1   109.41  3.000
 ANX  C6   C1  C2   117.57  3.000
 ANX  C6   C1  O1   116.64  3.000
 ANX  C2   C1  O1   125.80  3.000
 ANX  C3   C2  N2   117.96  3.000
 ANX  C3   C2  C1   121.30  3.000
 ANX  N2   C2  C1   120.74  3.000
 ANX  O22  N2  O21  123.10  3.000
 ANX  O22  N2  C2   117.94  3.000
 ANX  O21  N2  C2   118.96  3.000
 ANX  H3   C3  C4   119.32  3.000
 ANX  H3   C3  C2   120.01  3.000
 ANX  C4   C3  C2   120.66  3.000
 ANX  H4   C4  C5   122.10  3.000
 ANX  H4   C4  C3   120.14  3.000
 ANX  C5   C4  C3   117.76  3.000
 ANX  C6   C5  N1   118.28  3.000
 ANX  C6   C5  C4   122.94  3.000
 ANX  N1   C5  C4   118.78  3.000
 ANX  H6   C6  C5   121.87  3.000
 ANX  H6   C6  C1   118.36  3.000
 ANX  C5   C6  C1   119.77  3.000
 ANX  C5   N1  O42  117.93  3.000
 ANX  C5   N1  O41  117.45  3.000
 ANX  O42  N1  O41  124.61  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
 ANX  CONST_01  C4   C3  C2  C1     0.00  0.0  0
 ANX  CONST_02  C4   C5  C6  C1     0.00  0.0  0
 ANX  CONST_03  C5   C6  C1  C2     0.00  0.0  0
 ANX  CONST_04  C5   C4  C3  C2     0.00  0.0  0
 ANX  CONST_05  C6   C1  C2  C3     0.00  0.0  0
 ANX  CONST_06  C6   C5  C4  C3     0.00  0.0  0
 ANX  CONST_07  C3   C2  C1  O1   180.00  0.0  0
 ANX  CONST_08  C5   C6  C1  O1   180.00  0.0  0
 ANX  CONST_09  N1   C5  C6  C1   180.00  0.0  0
 ANX  CONST_10  C6   C1  C2  N2   180.00  0.0  0
 ANX  CONST_11  C4   C3  C2  N2   180.00  0.0  0
 ANX  CONST_12  N1   C5  C4  C3   180.00  0.0  0
 ANX  CONST_13  H3   C3  C2  C1   180.00  0.0  0
 ANX  CONST_14  H6   C6  C1  C2   180.00  0.0  0
 ANX  CONST_15  H4   C4  C3  C2   180.00  0.0  0
 ANX  CONST_16  O21  N2  C2  C1   180.00  0.0  0
 ANX  CONST_17  O22  N2  C2  C1     0.00  0.0  0
 ANX  CONST_18  C3   C2  N2  O21    0.00  0.0  0
 ANX  CONST_19  C3   C2  N2  O22  180.00  0.0  0
 ANX  CONST_20  O41  N1  C5  C4     0.00  0.0  0
 ANX  CONST_21  O42  N1  C5  C4   180.00  0.0  0
 ANX  CONST_22  C6   C5  N1  O41  180.00  0.0  0
 ANX  CONST_23  C6   C5  N1  O42    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
 ANX  plan-1  O1   0.020
 ANX  plan-1  C1   0.020
 ANX  plan-1  C2   0.020
 ANX  plan-1  N2   0.020
 ANX  plan-1  C3   0.020
 ANX  plan-1  C4   0.020
 ANX  plan-1  C5   0.020
 ANX  plan-1  C6   0.020
 ANX  plan-1  H3   0.020
 ANX  plan-1  H4   0.020
 ANX  plan-1  H6   0.020
 ANX  plan-1  N1   0.020
 ANX  plan-2  C2   0.020
 ANX  plan-2  N2   0.020
 ANX  plan-2  O21  0.020
 ANX  plan-2  O22  0.020
 ANX  plan-3  O41  0.020
 ANX  plan-3  O42  0.020
 ANX  plan-3  C5   0.020
 ANX  plan-3  N1   0.020

