# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:42:39 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: dithionite
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S](=O)[S]([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
 DTN  DTN  'dithionite               '  ligand  6  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DTN
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
 DTN  S1  S  S3   0   0.699   1.1080  -0.3819   0.2462
 DTN  O1  O  O    0  -0.835   1.2002  -0.7640  -1.2141
 DTN  O2  O  OS  -1  -0.863   1.8498   0.9105   0.5376
 DTN  S2  S  S3   0   0.699  -1.0917   0.3795   0.2751
 DTN  O3  O  O    0  -0.836  -1.2138   0.7897  -1.1754
 DTN  O4  O  OS  -1  -0.864  -1.8259  -0.9196   0.5561

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
 DTN  S1  O1  double  1.512  0.020  1.512
 DTN  S1  O2  single  1.518  0.020  1.518
 DTN  S1  S2  single  2.328  0.020  2.328
 DTN  S2  O3  double  1.512  0.020  1.512
 DTN  S2  O4  single  1.518  0.020  1.518

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
 DTN  S2  S1  O2  100.42  3.000
 DTN  S2  S1  O1   98.75  3.000
 DTN  O2  S1  O1  111.75  3.000
 DTN  O4  S2  O3  111.75  3.000
 DTN  O4  S2  S1  100.33  3.000
 DTN  O3  S2  S1   98.81  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
 DTN  Var_01  O3  S2  S1  O1  -26.25  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DTN  plan-1  S1  0.020
 DTN  plan-1  O1  0.020
 DTN  plan-1  O2  0.020
 DTN  plan-1  S2  0.020
 DTN  plan-2  S1  0.020
 DTN  plan-2  S2  0.020
 DTN  plan-2  O3  0.020
 DTN  plan-2  O4  0.020

