# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:15:34 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-nitrophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1[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
 OPO  OPO  '2-nitrophenol            '  ligand  15  10  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OPO
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
 OPO  O3  O  O     -1  -0.406   2.0741  -1.1942   0.5711
 OPO  N1  N  N      1   0.391   1.5485  -0.2710   0.0018
 OPO  O2  O  O      0  -0.246   2.1571   0.5671  -0.6325
 OPO  C1  C  CR6    0   0.177   0.1074  -0.2268  -0.0234
 OPO  C2  C  CR6    0   0.292  -0.5656   1.0030  -0.0156
 OPO  OH  O  OH1    0  -0.702   0.0679   2.1940   0.0741
 OPO  C6  C  CR16   0  -0.312  -0.5701  -1.4406  -0.0496
 OPO  C5  C  CR16   0  -0.172  -1.9507  -1.4405  -0.0618
 OPO  C4  C  CR16   0  -0.277  -2.6370  -0.2317  -0.0312
 OPO  C3  C  CR16   0  -0.310  -1.9534   0.9722  -0.0083
 OPO  H6  H  HCR6   0   0.290  -0.0213  -2.3721  -0.0613
 OPO  HH  H  HOH1   0   0.453   0.8055   2.2343  -0.5459
 OPO  H3  H  HCR6   0   0.285  -2.4964   1.9082   0.0182
 OPO  H5  H  HCR6   0   0.275  -2.4936  -2.3738  -0.1122
 OPO  H4  H  HCR6   0   0.261  -3.7183  -0.2288  -0.0164

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
 OPO  O3  N1  single    1.205  0.020  1.205
 OPO  N1  O2  double    1.215  0.020  1.215
 OPO  N1  C1  single    1.442  0.020  1.442
 OPO  C1  C2  aromatic  1.402  0.020  1.402
 OPO  C1  C6  aromatic  1.390  0.020  1.390
 OPO  C2  OH  single    1.352  0.020  1.352
 OPO  C2  C3  aromatic  1.388  0.020  1.388
 OPO  C6  C5  aromatic  1.381  0.020  1.381
 OPO  C5  C4  aromatic  1.390  0.020  1.390
 OPO  C4  C3  aromatic  1.385  0.020  1.385
 OPO  C6  H6  single    0.930  0.020  1.080
 OPO  OH  HH  single    0.850  0.020  0.980
 OPO  C3  H3  single    0.930  0.020  1.080
 OPO  C5  H5  single    0.930  0.020  1.080
 OPO  C4  H4  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
 OPO  C1  N1  O2  118.07  3.000
 OPO  C1  N1  O3  117.87  3.000
 OPO  O2  N1  O3  123.83  3.000
 OPO  C6  C1  C2  122.14  3.000
 OPO  C6  C1  N1  117.43  3.000
 OPO  C2  C1  N1  120.44  3.000
 OPO  C3  C2  OH  119.18  3.000
 OPO  C3  C2  C1  117.42  3.000
 OPO  OH  C2  C1  123.24  3.000
 OPO  HH  OH  C2  110.64  3.000
 OPO  H6  C6  C5  120.49  3.000
 OPO  H6  C6  C1  120.33  3.000
 OPO  C5  C6  C1  119.17  3.000
 OPO  H5  C5  C4  120.25  3.000
 OPO  H5  C5  C6  120.18  3.000
 OPO  C4  C5  C6  119.56  3.000
 OPO  H4  C4  C3  119.41  3.000
 OPO  H4  C4  C5  119.74  3.000
 OPO  C3  C4  C5  120.84  3.000
 OPO  H3  C3  C4  120.30  3.000
 OPO  H3  C3  C2  118.85  3.000
 OPO  C4  C3  C2  120.84  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
 OPO  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 OPO  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 OPO  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 OPO  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 OPO  CONST_05  C3  C2  C1  C6    0.00  0.0  0
 OPO  CONST_06  C3  C4  C5  C6    0.00  0.0  0
 OPO  CONST_07  C3  C2  C1  N1  180.00  0.0  0
 OPO  CONST_08  C5  C6  C1  N1  180.00  0.0  0
 OPO  CONST_09  C6  C1  C2  OH  180.00  0.0  0
 OPO  CONST_10  C4  C3  C2  OH  180.00  0.0  0
 OPO  CONST_11  H3  C3  C2  C1  180.00  0.0  0
 OPO  CONST_12  H5  C5  C6  C1  180.00  0.0  0
 OPO  CONST_13  H6  C6  C1  C2  180.00  0.0  0
 OPO  CONST_14  H4  C4  C3  C2  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
 OPO  plan-1  N1  0.020
 OPO  plan-1  C1  0.020
 OPO  plan-1  C2  0.020
 OPO  plan-1  OH  0.020
 OPO  plan-1  C6  0.020
 OPO  plan-1  C5  0.020
 OPO  plan-1  C4  0.020
 OPO  plan-1  C3  0.020
 OPO  plan-1  H6  0.020
 OPO  plan-1  H3  0.020
 OPO  plan-1  H5  0.020
 OPO  plan-1  H4  0.020
 OPO  plan-2  O3  0.020
 OPO  plan-2  N1  0.020
 OPO  plan-2  O2  0.020
 OPO  plan-2  C1  0.020

