# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:45:14 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: methylarsonous acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 6OL  6OL  'methylarsonous acid      '  ligand  9  4  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6OL
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
 6OL  C1  C   CH3   0  -0.916   0.0517   1.9779   0.3358
 6OL  AS  AS  AS    0   0.835   0.0422   0.2132  -0.4785
 6OL  H1  H   HCH3  0   0.256   0.9519   2.5169   0.0381
 6OL  H2  H   HCH3  0   0.256  -0.8132   2.5466  -0.0079
 6OL  H3  H   HCH3  0   0.261   0.0220   1.9130   1.4248
 6OL  O2  O   OH1   0  -0.811   1.3804  -0.4087   0.5251
 6OL  O1  O   OH1   0  -0.811  -1.3551  -0.3668   0.4677
 6OL  H4  H   HOH1  0   0.465   1.7752  -1.1828   0.1072
 6OL  H5  H   HOH1  0   0.465  -1.7611  -1.1240   0.0301

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
 6OL  C1  AS  single  1.944  0.020  1.944
 6OL  C1  H1  single  0.970  0.020  1.090
 6OL  C1  H2  single  0.970  0.020  1.090
 6OL  C1  H3  single  0.970  0.020  1.090
 6OL  AS  O2  single  1.785  0.020  1.785
 6OL  AS  O1  single  1.784  0.020  1.784
 6OL  O2  H4  single  0.850  0.020  0.980
 6OL  O1  H5  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
 6OL  H3  C1  H2  108.90  3.000
 6OL  H3  C1  H1  108.91  3.000
 6OL  H2  C1  H1  108.11  3.000
 6OL  H3  C1  AS  111.34  3.000
 6OL  H2  C1  AS  109.73  3.000
 6OL  H1  C1  AS  109.78  3.000
 6OL  O1  AS  O2  100.12  3.000
 6OL  O1  AS  C1   94.40  3.000
 6OL  O2  AS  C1   94.42  3.000
 6OL  H4  O2  AS  110.06  3.000
 6OL  H5  O1  AS  110.14  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6OL  Var_01  O2  AS  C1  H1  70.10  30.0  3

