# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 01:01:54 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: [3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B](=O)c1cc(Cl)cc(Cl)c1
#
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
 NMR  NMR  '[3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron'  ligand  15  11  .  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_NMR
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
 NMR  B02  B   B     0   0.532  -7.2906  -20.1663  -47.6822
 NMR  C03  C   CR6   0  -0.103  -6.8406  -18.8665  -46.9228
 NMR  C04  C   CR16  0  -0.269  -5.4933  -18.5489  -46.7563
 NMR  C05  C   CR6   0  -0.017  -5.1424  -17.3966  -46.0725
 NMR  C07  C   CR16  0  -0.190  -6.0996  -16.5402  -45.5531
 NMR  C08  C   CR6   0  -0.013  -7.4347  -16.8669  -45.7332
 NMR  C10  C   CR16  0  -0.269  -7.8168  -18.0151  -46.4063
 NMR  O01  O   OB    0  -0.605  -8.4827  -20.7375  -47.4082
 NMR  O11  O   OB    0  -0.227  -6.4348  -20.6522  -48.6138
 NMR  CL1  CL  CL    0  -0.108  -3.4705  -17.0101  -45.8595
 NMR  CL2  CL  CL    0  -0.108  -8.6460  -15.8093  -45.0978
 NMR  H1   H   HCR6  0   0.286  -4.7158  -19.1950  -47.1420
 NMR  H2   H   HCR6  0   0.305  -5.8135  -15.6428  -45.0218
 NMR  H3   H   HCR6  0   0.287  -8.8681  -18.2408  -46.5263
 NMR  H4   H   H     0   0.498  -8.7155  -21.5104  -47.9352

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
 NMR  O11  B02  double    1.355  0.020  1.355
 NMR  O01  B02  single    1.350  0.020  1.350
 NMR  B02  C03  single    1.571  0.020  1.571
 NMR  C03  C04  aromatic  1.394  0.020  1.394
 NMR  C03  C10  aromatic  1.394  0.020  1.394
 NMR  C04  C05  aromatic  1.385  0.020  1.385
 NMR  C10  C08  aromatic  1.385  0.020  1.385
 NMR  C05  CL1  single    1.729  0.020  1.729
 NMR  C05  C07  aromatic  1.385  0.020  1.385
 NMR  C08  C07  aromatic  1.386  0.020  1.386
 NMR  C08  CL2  single    1.729  0.020  1.729
 NMR  C04  H1   single    0.930  0.020  1.080
 NMR  C07  H2   single    0.930  0.020  1.080
 NMR  C10  H3   single    0.930  0.020  1.080
 NMR  O01  H4   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
 NMR  O11  B02  O01  123.05  3.000
 NMR  O01  B02  C03  120.32  3.000
 NMR  O11  B02  C03  116.62  3.000
 NMR  C10  C03  C04  119.55  3.000
 NMR  C10  C03  B02  118.92  3.000
 NMR  C04  C03  B02  121.52  3.000
 NMR  H1   C04  C05  119.39  3.000
 NMR  H1   C04  C03  121.05  3.000
 NMR  C05  C04  C03  119.55  3.000
 NMR  CL1  C05  C07  118.92  3.000
 NMR  C07  C05  C04  121.63  3.000
 NMR  CL1  C05  C04  119.45  3.000
 NMR  H2   C07  C08  120.94  3.000
 NMR  H2   C07  C05  120.96  3.000
 NMR  C08  C07  C05  118.10  3.000
 NMR  CL2  C08  C10  119.51  3.000
 NMR  CL2  C08  C07  118.87  3.000
 NMR  C10  C08  C07  121.63  3.000
 NMR  H3   C10  C08  119.67  3.000
 NMR  H3   C10  C03  120.78  3.000
 NMR  C08  C10  C03  119.55  3.000
 NMR  H4   O01  B02  116.20  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
 NMR  CONST_01  C07  C05  C04  C03    0.00   0.0  0
 NMR  CONST_02  C07  C08  C10  C03    0.00   0.0  0
 NMR  CONST_03  C08  C10  C03  C04    0.00   0.0  0
 NMR  CONST_04  C08  C07  C05  C04    0.00   0.0  0
 NMR  CONST_05  C10  C03  C04  C05    0.00   0.0  0
 NMR  CONST_06  C10  C08  C07  C05    0.00   0.0  0
 NMR  CONST_07  C05  C04  C03  B02  180.00   0.0  0
 NMR  CONST_08  C08  C10  C03  B02  180.00   0.0  0
 NMR  CONST_09  CL1  C05  C04  C03  180.00   0.0  0
 NMR  CONST_10  CL2  C08  C10  C03  180.00   0.0  0
 NMR  CONST_11  CL2  C08  C07  C05  180.00   0.0  0
 NMR  CONST_12  CL1  C05  C07  C08  180.00   0.0  0
 NMR  CONST_13  H3   C10  C03  C04  180.00   0.0  0
 NMR  CONST_14  H2   C07  C05  C04  180.00   0.0  0
 NMR  CONST_15  H1   C04  C05  C07  180.00   0.0  0
 NMR  Var_01    O11  B02  C03  C04  -26.70  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
 NMR  plan-1  B02  0.020
 NMR  plan-1  C03  0.020
 NMR  plan-1  C04  0.020
 NMR  plan-1  C05  0.020
 NMR  plan-1  C07  0.020
 NMR  plan-1  C08  0.020
 NMR  plan-1  C10  0.020
 NMR  plan-1  CL1  0.020
 NMR  plan-1  CL2  0.020
 NMR  plan-1  H1   0.020
 NMR  plan-1  H2   0.020
 NMR  plan-1  H3   0.020
 NMR  plan-2  B02  0.020
 NMR  plan-2  C03  0.020
 NMR  plan-2  O01  0.020
 NMR  plan-2  O11  0.020

