# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:44:12 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [Li]OB(O)OB(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
 NOB  NOB  (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium  ligand  11  8  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NOB
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
 NOB  B1    B   B     0   0.624  -1.4169  -0.0254   0.0263
 NOB  B2    B   B     0   0.523   1.0661  -0.1954  -0.1644
 NOB  OB1   O   OH1   0  -0.619  -1.5954  -1.1412   0.8019
 NOB  OB2   O   O2    0  -0.609  -0.1726   0.4769  -0.1433
 NOB  OB3   O   OH1   0  -0.716  -2.4362   0.6650  -0.5768
 NOB  OB4   O   OH1   0  -0.796   0.9934  -1.4183  -0.8325
 NOB  OB5   O   O2    0  -0.607   2.1403   0.3302   0.3572
 NOB  LI    LI  LI    0   0.825   3.5887   1.0278   0.9816
 NOB  HOB1  H   HOH1  0   0.479  -2.5007  -1.4532   0.8714
 NOB  HOB3  H   HOH1  0   0.468  -3.3213   0.3329  -0.4049
 NOB  HOB4  H   HOH1  0   0.428   1.8570  -1.8371  -0.8581

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
 NOB  B1   OB1   single  1.371  0.020  1.371
 NOB  B1   OB2   single  1.352  0.020  1.352
 NOB  B1   OB3   single  1.371  0.020  1.371
 NOB  B2   OB2   single  1.410  0.020  1.410
 NOB  B2   OB4   single  1.395  0.020  1.395
 NOB  B2   OB5   single  1.305  0.020  1.305
 NOB  OB5  LI    single  1.725  0.020  1.725
 NOB  OB1  HOB1  single  0.850  0.020  0.980
 NOB  OB3  HOB3  single  0.850  0.020  0.980
 NOB  OB4  HOB4  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
 NOB  OB3   B1   OB2  116.22  3.000
 NOB  OB3   B1   OB1  124.20  3.000
 NOB  OB2   B1   OB1  119.55  3.000
 NOB  OB5   B2   OB4  125.97  3.000
 NOB  OB5   B2   OB2  121.70  3.000
 NOB  OB4   B2   OB2  112.30  3.000
 NOB  HOB1  OB1  B1   115.37  3.000
 NOB  B2    OB2  B1   129.29  3.000
 NOB  HOB3  OB3  B1   115.61  3.000
 NOB  HOB4  OB4  B2   110.38  3.000
 NOB  LI    OB5  B2   177.64  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
 NOB  Var_01  OB4  B2  OB2  B1  39.37  30.0  3
 NOB  Var_02  OB1  B1  OB2  B2  30.92  30.0  3

