# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:28:43 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: arsenous acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[As](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
 TAS  TAS  'arsenous 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_TAS
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
 TAS  AS   AS  AS    0   1.005   0.0934  -0.4130  -0.1183
 TAS  O1   O   OH1   0  -0.808  -0.2939   0.4733   1.3558
 TAS  O2   O   OH1   0  -0.808  -1.0748   0.5246  -1.0533
 TAS  O3   O   OH1   0  -0.810   1.5319   0.5386  -0.5254
 TAS  H11  H   HOH1  0   0.475  -0.0863  -0.0550   2.1360
 TAS  H21  H   HOH1  0   0.474  -1.4092   0.0071  -1.7956
 TAS  H31  H   HOH1  0   0.472   2.1989  -0.0203  -0.9422

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
 TAS  AS  O1   single  1.763  0.020  1.763
 TAS  AS  O2   single  1.766  0.020  1.766
 TAS  AS  O3   single  1.772  0.020  1.772
 TAS  O1  H11  single  0.850  0.020  0.980
 TAS  O2  H21  single  0.850  0.020  0.980
 TAS  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
 TAS  O3   AS  O2   97.48  3.000
 TAS  O3   AS  O1   95.76  3.000
 TAS  O2   AS  O1   91.74  3.000
 TAS  H11  O1  AS  110.70  3.000
 TAS  H21  O2  AS  110.61  3.000
 TAS  H31  O3  AS  110.44  3.000

