# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:54:59 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: antimonous acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[Sb](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
 SBO  SBO  'antimonous acid          '  ligand  7  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SBO
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
 SBO  SB   SB  SB    0   1.176   0.1037  -0.4734  -0.1022
 SBO  O1   O   OH1   0  -0.852  -0.2764   0.6199   1.4820
 SBO  O2   O   OH1   0  -0.854  -1.1637   0.6287  -1.1248
 SBO  O3   O   OH1   0  -0.855   1.6709   0.6283  -0.5648
 SBO  H11  H   HOH1  0   0.464  -0.2039   0.0978   2.2890
 SBO  H21  H   HOH1  0   0.461  -1.4829   0.1601  -1.9045
 SBO  H31  H   HOH1  0   0.460   2.3315   0.1091  -1.0376

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
 SBO  SB  O1   single  1.962  0.020  1.962
 SBO  SB  O2   single  1.966  0.020  1.966
 SBO  SB  O3   single  1.971  0.020  1.971
 SBO  O1  H11  single  0.850  0.020  0.980
 SBO  O2  H21  single  0.850  0.020  0.980
 SBO  O3  H31  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
 SBO  O3   SB  O2   94.43  3.000
 SBO  O3   SB  O1   91.84  3.000
 SBO  O2   SB  O1   89.01  3.000
 SBO  H11  O1  SB  111.07  3.000
 SBO  H21  O2  SB  111.20  3.000
 SBO  H31  O3  SB  111.03  3.000

