# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 06:55:36 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: (4-nitrophenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(cc1)[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
 UKH  UKH  '(4-nitrophenyl)boronic acid'  ligand  18  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UKH
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
 UKH  B02  B  B      0   0.543  -35.2856  -4.4672  -52.6168
 UKH  C03  C  CR6    0  -0.106  -34.4435  -5.0461  -51.4122
 UKH  C04  C  CR16   0  -0.324  -33.1818  -4.5289  -51.1086
 UKH  C05  C  CR16   0  -0.245  -32.4255  -5.0299  -50.0629
 UKH  C06  C  CR6    0   0.235  -32.9502  -6.0618  -49.3001
 UKH  C10  C  CR16   0  -0.244  -34.2011  -6.5993  -49.5626
 UKH  C11  C  CR16   0  -0.324  -34.9324  -6.0883  -50.6212
 UKH  N07  N  N      1   0.329  -32.1664  -6.5959  -48.1930
 UKH  O01  O  OH1    0  -0.610  -35.2479  -3.1552  -52.9568
 UKH  O08  O  O      0  -0.372  -32.6166  -7.5352  -47.5815
 UKH  O09  O  O     -1  -0.372  -31.1068  -6.0714  -47.9447
 UKH  O12  O  OH1    0  -0.610  -36.0884  -5.2461  -53.3837
 UKH  H1   H  HCR6   0   0.271  -32.7617  -3.7250  -51.7006
 UKH  H2   H  HCR6   0   0.297  -31.4483  -4.6189  -49.8555
 UKH  H3   H  HCR6   0   0.297  -34.6056  -7.4003  -48.9613
 UKH  H4   H  HCR6   0   0.272  -35.9095  -6.5131  -50.8168
 UKH  H5   H  HOH1   0   0.481  -36.0536  -6.1853  -53.1818
 UKH  H6   H  HOH1   0   0.481  -34.7345  -2.6007  -52.3621

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
 UKH  O01  B02  single    1.356  0.020  1.356
 UKH  O12  B02  single    1.356  0.020  1.356
 UKH  B02  C03  single    1.580  0.020  1.580
 UKH  C03  C04  aromatic  1.397  0.020  1.397
 UKH  C03  C11  aromatic  1.397  0.020  1.397
 UKH  C04  C05  aromatic  1.384  0.020  1.384
 UKH  C11  C10  aromatic  1.384  0.020  1.384
 UKH  C05  C06  aromatic  1.386  0.020  1.386
 UKH  C10  C06  aromatic  1.386  0.020  1.386
 UKH  C06  N07  single    1.458  0.020  1.458
 UKH  N07  O09  single    1.208  0.020  1.208
 UKH  N07  O08  double    1.208  0.020  1.208
 UKH  C04  H1   single    0.930  0.020  1.080
 UKH  C05  H2   single    0.930  0.020  1.080
 UKH  C10  H3   single    0.930  0.020  1.080
 UKH  C11  H4   single    0.930  0.020  1.080
 UKH  O12  H5   single    0.850  0.020  0.980
 UKH  O01  H6   single    0.850  0.020  0.980

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
 UKH  O12  B02  O01  115.50  3.000
 UKH  O12  B02  C03  122.43  3.000
 UKH  O01  B02  C03  122.07  3.000
 UKH  C11  C03  C04  117.99  3.000
 UKH  C11  C03  B02  121.24  3.000
 UKH  C04  C03  B02  120.76  3.000
 UKH  H1   C04  C05  118.00  3.000
 UKH  H1   C04  C03  120.42  3.000
 UKH  C05  C04  C03  121.57  3.000
 UKH  H2   C05  C06  121.33  3.000
 UKH  H2   C05  C04  120.10  3.000
 UKH  C06  C05  C04  118.57  3.000
 UKH  N07  C06  C10  119.13  3.000
 UKH  N07  C06  C05  119.14  3.000
 UKH  C10  C06  C05  121.72  3.000
 UKH  H3   C10  C11  120.10  3.000
 UKH  H3   C10  C06  121.32  3.000
 UKH  C11  C10  C06  118.57  3.000
 UKH  H4   C11  C10  118.02  3.000
 UKH  H4   C11  C03  120.41  3.000
 UKH  C10  C11  C03  121.57  3.000
 UKH  O09  N07  O08  124.09  3.000
 UKH  O08  N07  C06  117.96  3.000
 UKH  O09  N07  C06  117.94  3.000
 UKH  H6   O01  B02  114.70  3.000
 UKH  H5   O12  B02  114.89  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
 UKH  CONST_01  C06  C05  C04  C03    0.00   0.0  0
 UKH  CONST_02  C06  C10  C11  C03    0.00   0.0  0
 UKH  CONST_03  C10  C11  C03  C04    0.00   0.0  0
 UKH  CONST_04  C10  C06  C05  C04    0.00   0.0  0
 UKH  CONST_05  C11  C03  C04  C05    0.00   0.0  0
 UKH  CONST_06  C11  C10  C06  C05    0.00   0.0  0
 UKH  CONST_07  C05  C04  C03  B02  180.00   0.0  0
 UKH  CONST_08  C10  C11  C03  B02  180.00   0.0  0
 UKH  CONST_09  N07  C06  C05  C04  180.00   0.0  0
 UKH  CONST_10  N07  C06  C10  C11  180.00   0.0  0
 UKH  CONST_11  H2   C05  C04  C03  180.00   0.0  0
 UKH  CONST_12  H3   C10  C11  C03  180.00   0.0  0
 UKH  CONST_13  H4   C11  C03  C04  180.00   0.0  0
 UKH  CONST_14  H1   C04  C05  C06  180.00   0.0  0
 UKH  CONST_15  O09  N07  C06  C05    0.00   0.0  0
 UKH  CONST_16  O08  N07  C06  C05  180.00   0.0  0
 UKH  CONST_17  O09  N07  C06  C10  180.00   0.0  0
 UKH  CONST_18  O08  N07  C06  C10    0.00   0.0  0
 UKH  Var_01    O01  B02  C03  C04  -34.44  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
 UKH  plan-1  B02  0.020
 UKH  plan-1  C03  0.020
 UKH  plan-1  C04  0.020
 UKH  plan-1  C05  0.020
 UKH  plan-1  C06  0.020
 UKH  plan-1  C10  0.020
 UKH  plan-1  C11  0.020
 UKH  plan-1  N07  0.020
 UKH  plan-1  H1   0.020
 UKH  plan-1  H2   0.020
 UKH  plan-1  H3   0.020
 UKH  plan-1  H4   0.020
 UKH  plan-2  C06  0.020
 UKH  plan-2  N07  0.020
 UKH  plan-2  O08  0.020
 UKH  plan-2  O09  0.020

