# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:30:39 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: hydrogen 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
 8AR  8AR  'hydrogen arsenate        '  ligand  6  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_8AR
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
 8AR  AS   AS  AS   0   1.279  -0.1094   0.0067  -0.0345
 8AR  O1   O   O   -1  -0.945  -0.3563  -0.8634   1.3448
 8AR  O2   O   O    0  -0.875   1.6517   0.4423  -0.0125
 8AR  O3   O   O   -1  -0.945  -0.3215  -0.8654  -1.4189
 8AR  O4   O   O    0  -0.944  -0.8036   1.5004  -0.0419
 8AR  HO2  H   H    0   0.430   2.1921  -0.3545  -0.0400

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
 8AR  AS  O1   single  1.649  0.020  1.649
 8AR  AS  O2   single  1.814  0.020  1.814
 8AR  AS  O3   single  1.650  0.020  1.650
 8AR  AS  O4   double  1.647  0.020  1.647
 8AR  O2  HO2  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
 8AR  O4   AS  O3  114.93  3.000
 8AR  O4   AS  O2  101.03  3.000
 8AR  O3   AS  O2  105.18  3.000
 8AR  O4   AS  O1  114.78  3.000
 8AR  O3   AS  O1  113.80  3.000
 8AR  O2   AS  O1  105.18  3.000
 8AR  HO2  O2  AS  110.22  3.000

