# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:18:24 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: arsenite
#   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
 AST  AST  'arsenite                 '  ligand  4  4  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AST
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
 AST  AS  AS  AS   0   0.324  3.8755  13.2732  10.9571
 AST  O1  O   O   -1  -1.108  4.6621  11.9368  10.2166
 AST  O2  O   O   -1  -1.108  2.3976  13.4341  10.0953
 AST  O3  O   O   -1  -1.108  4.8023  14.6385  10.4794

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
 AST  AS  O1  single  1.718  0.020  1.718
 AST  AS  O2  single  1.718  0.020  1.718
 AST  AS  O3  single  1.718  0.020  1.718

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
 AST  O3  AS  O2  104.49  3.000
 AST  O3  AS  O1  104.56  3.000
 AST  O2  AS  O1  104.50  3.000

