# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:26:49 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CS)[C@H](O)C[S]([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
 DT3  DT3  (2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfonate  ligand  20  11  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DT3
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
 DT3  C2   C  CH1    0   0.037   1.6509  -0.3466  -0.1248
 DT3  O2   O  OH1    0  -0.699   0.2001   0.8789   1.2962
 DT3  C3   C  CH1    0   0.025   0.2604   0.2776   0.0241
 DT3  O3   O  OH1    0  -0.663   1.8979  -1.3096   0.8707
 DT3  C4   C  CH2    0  -0.674  -0.8249  -0.7806  -0.1641
 DT3  S2   S  S      0   1.408  -2.4805  -0.0740  -0.0872
 DT3  O4   O  OS     0  -0.753  -2.5825   0.8623  -1.2199
 DT3  O5   O  OS    -1  -0.769  -2.5160   0.6204   1.2315
 DT3  O6   O  OS     0  -0.746  -3.4230  -1.2010  -0.1598
 DT3  C1   C  CH2    0  -0.580   2.7295   0.7308  -0.1395
 DT3  S1   S  S2     0  -0.251   4.3618  -0.0853  -0.1523
 DT3  H2   H  HCH1   0   0.247   1.6847  -0.8767  -1.0816
 DT3  HO2  H  HOH1   0   0.448  -0.7422   0.9641   1.5307
 DT3  H3   H  HCH1   0   0.214   0.1454   1.0240  -0.7760
 DT3  HO3  H  HOH1   0   0.443   1.7286  -0.8952   1.7254
 DT3  H41  H  HCH2   0   0.277  -0.7231  -1.2622  -1.1385
 DT3  H42  H  HCH2   0   0.274  -0.7598  -1.5513   0.6065
 DT3  H11  H  HCH2   0   0.275   2.6269   1.3425  -1.0357
 DT3  H12  H  HCH2   0   0.270   2.6513   1.3831   0.7307
 DT3  HS1  H  HSH1   0   0.217   5.0634   0.9579  -0.6084

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
 DT3  C2  C3   single  1.531  0.020  1.531
 DT3  C2  O3   single  1.407  0.020  1.407
 DT3  C2  C1   single  1.525  0.020  1.525
 DT3  C2  H2   single  0.970  0.020  1.090
 DT3  O2  C3   single  1.408  0.020  1.408
 DT3  O2  HO2  single  0.850  0.020  0.980
 DT3  C3  C4   single  1.527  0.020  1.527
 DT3  C3  H3   single  0.970  0.020  1.090
 DT3  O3  HO3  single  0.850  0.020  0.980
 DT3  C4  S2   single  1.802  0.020  1.802
 DT3  C4  H41  single  0.970  0.020  1.090
 DT3  C4  H42  single  0.970  0.020  1.090
 DT3  S2  O4   deloc   1.473  0.020  1.473
 DT3  S2  O5   deloc   1.491  0.020  1.491
 DT3  S2  O6   deloc   1.471  0.020  1.471
 DT3  C1  S1   single  1.825  0.020  1.825
 DT3  C1  H11  single  0.970  0.020  1.090
 DT3  C1  H12  single  0.970  0.020  1.090
 DT3  S1  HS1  single  1.200  0.020  1.300

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
 DT3  H2   C2  C1   108.18  3.000
 DT3  H2   C2  O3   106.36  3.000
 DT3  C1   C2  O3   111.49  3.000
 DT3  H2   C2  C3   108.09  3.000
 DT3  C1   C2  C3   110.81  3.000
 DT3  O3   C2  C3   111.69  3.000
 DT3  HO2  O2  C3   107.22  3.000
 DT3  H3   C3  C4   107.82  3.000
 DT3  H3   C3  O2   111.27  3.000
 DT3  C4   C3  O2   112.13  3.000
 DT3  H3   C3  C2   107.50  3.000
 DT3  C4   C3  C2   110.54  3.000
 DT3  O2   C3  C2   107.50  3.000
 DT3  HO3  O3  C2   107.58  3.000
 DT3  H42  C4  H41  108.24  3.000
 DT3  H42  C4  S2   107.55  3.000
 DT3  H41  C4  S2   107.27  3.000
 DT3  H42  C4  C3   111.08  3.000
 DT3  H41  C4  C3   110.45  3.000
 DT3  S2   C4  C3   112.08  3.000
 DT3  O6   S2  O5   112.66  3.000
 DT3  O6   S2  O4   113.87  3.000
 DT3  O5   S2  O4   112.49  3.000
 DT3  O6   S2  C4   106.63  3.000
 DT3  O5   S2  C4   104.02  3.000
 DT3  O4   S2  C4   106.26  3.000
 DT3  H12  C1  H11  108.28  3.000
 DT3  H12  C1  S1   109.71  3.000
 DT3  H11  C1  S1   109.24  3.000
 DT3  H12  C1  C2   111.37  3.000
 DT3  H11  C1  C2   109.75  3.000
 DT3  S1   C1  C2   108.47  3.000
 DT3  HS1  S1  C1    97.06  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
 DT3  Var_01  O4  S2  C4  C3  63.16  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DT3  chir_01  C2  C3  O3  C1  positiv
 DT3  chir_02  C3  O2  C2  C4  negativ

