# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:51:31 2020
#   Inital geometry file: a 20 line input string
#   Ligand name: arsenate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][As]([O-])([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
 ART  ART  'arsenate                 '  ligand  5  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ART
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
 ART  AS  AS  AS   0   1.172  -37.9376  29.1638  -13.4541
 ART  O1  O   O   -1  -1.043  -39.3683  28.7745  -12.6671
 ART  O2  O   O   -1  -1.042  -37.4043  30.6691  -12.9380
 ART  O3  O   O   -1  -1.043  -38.2036  29.2053  -15.1114
 ART  O4  O   O    0  -1.043  -36.7754  28.0043  -13.1042

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
 ART  AS  O1  single  1.679  0.020  1.679
 ART  AS  O2  single  1.678  0.020  1.678
 ART  AS  O3  single  1.679  0.020  1.679
 ART  AS  O4  double  1.679  0.020  1.679

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
 ART  O4  AS  O3  109.42  3.000
 ART  O4  AS  O2  109.60  3.000
 ART  O3  AS  O2  109.37  3.000
 ART  O4  AS  O1  109.40  3.000
 ART  O3  AS  O1  109.48  3.000
 ART  O2  AS  O1  109.55  3.000

