# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:40:26 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: O,O-dimethyl hydrogen thiophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[P](O)(=S)OC
#
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
 DZZ  DZZ  'O,O-dimethyl hydrogen thiophosphate'  ligand  14  7  .  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_DZZ
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
 DZZ  O4   O  OH1   0  -0.722   0.0013   0.7665  -1.6357
 DZZ  P1   P  P     0   1.230  -0.0116  -0.0482  -0.2571
 DZZ  S1   S  S1    0  -0.545  -0.0160  -1.9384  -0.6132
 DZZ  O2   O  O2    0  -0.557   1.1748   0.5229   0.6425
 DZZ  C1   C  CH3   0  -0.413   2.5330   0.1812   0.3456
 DZZ  O1   O  O2    0  -0.558  -1.2075   0.5319   0.6240
 DZZ  C2   C  CH3   0  -0.413  -2.5633   0.2031   0.3030
 DZZ  HO4  H  HOH1  0   0.498   0.0029   1.7312  -1.5429
 DZZ  H11  H  HCH3  0   0.259   3.1440   0.6361   1.1199
 DZZ  H12  H  HCH3  0   0.240   2.6756  -0.8994   0.3613
 DZZ  H13  H  HCH3  0   0.242   2.8352   0.5730  -0.6256
 DZZ  H21  H  HCH3  0   0.259  -3.1844   0.6723   1.0605
 DZZ  H22  H  HCH3  0   0.241  -2.8420   0.5891  -0.6776
 DZZ  H23  H  HCH3  0   0.240  -2.7187  -0.8755   0.3258

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
 DZZ  O4  P1   single  1.601  0.020  1.601
 DZZ  O4  HO4  single  0.850  0.020  0.980
 DZZ  P1  S1   double  1.923  0.020  1.923
 DZZ  P1  O2   single  1.595  0.020  1.595
 DZZ  P1  O1   single  1.595  0.020  1.595
 DZZ  O2  C1   single  1.432  0.020  1.432
 DZZ  C1  H11  single  0.970  0.020  1.090
 DZZ  C1  H12  single  0.970  0.020  1.090
 DZZ  C1  H13  single  0.970  0.020  1.090
 DZZ  O1  C2   single  1.432  0.020  1.432
 DZZ  C2  H21  single  0.970  0.020  1.090
 DZZ  C2  H22  single  0.970  0.020  1.090
 DZZ  C2  H23  single  0.970  0.020  1.090

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
 DZZ  HO4  O4  P1   115.09  3.000
 DZZ  O1   P1  O2    96.66  3.000
 DZZ  O1   P1  S1   117.26  3.000
 DZZ  O2   P1  S1   117.26  3.000
 DZZ  O1   P1  O4   107.26  3.000
 DZZ  O2   P1  O4   107.31  3.000
 DZZ  S1   P1  O4   109.91  3.000
 DZZ  C1   O2  P1   120.22  3.000
 DZZ  H13  C1  H12  109.44  3.000
 DZZ  H13  C1  H11  109.18  3.000
 DZZ  H12  C1  H11  109.35  3.000
 DZZ  H13  C1  O2   111.23  3.000
 DZZ  H12  C1  O2   110.96  3.000
 DZZ  H11  C1  O2   106.62  3.000
 DZZ  C2   O1  P1   120.18  3.000
 DZZ  H23  C2  H22  109.44  3.000
 DZZ  H23  C2  H21  109.35  3.000
 DZZ  H22  C2  H21  109.16  3.000
 DZZ  H23  C2  O1   110.96  3.000
 DZZ  H22  C2  O1   111.26  3.000
 DZZ  H21  C2  O1   106.62  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
 DZZ  Var_01  O1   P1  O2  C1   174.63  30.0  1
 DZZ  Var_02  H11  C1  O2  P1  -176.82  30.0  3
 DZZ  Var_03  H21  C2  O1  P1   177.53  30.0  3

