# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:11:56 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfenic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OSC[C@@H](O)[C@H](O)CS
#
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
 DTO  DTO  '(2S,3S)-2,3-dihydroxy-4-sulfanylbutane-1-sulfenic acid'  ligand  19  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTO
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
 DTO  S1    S  S2    0   0.267  -0.4978  -0.0846   2.9612
 DTO  O1    O  OH1   0  -0.744   0.5915  -0.6273   4.0986
 DTO  C1    C  CH2   0  -0.613   0.4959  -0.1957   1.4479
 DTO  C2    C  CH1   0   0.012  -0.4609  -0.1727   0.2638
 DTO  O2    O  OH1   0  -0.660  -1.4094   0.8656   0.3975
 DTO  C3    C  CH1   0   0.028   0.3020  -0.1028  -1.0673
 DTO  O3    O  OH1   0  -0.658   1.0150   1.1053  -1.2062
 DTO  C4    C  CH2   0  -0.593  -0.6344  -0.3471  -2.2409
 DTO  S4    S  S2    0  -0.247   0.3073  -0.1716  -3.7941
 DTO  H1    H  HOH1  0   0.478   1.0890   0.1298   4.4322
 DTO  H12   H  HCH2  0   0.271   1.2121   0.6276   1.3991
 DTO  H11   H  HCH2  0   0.283   1.0483  -1.1368   1.4616
 DTO  H2    H  HCH1  0   0.252  -1.0377  -1.1024   0.2712
 DTO  H2O1  H  HOH1  0   0.448  -0.9461   1.7024   0.5161
 DTO  H3    H  HCH1  0   0.248   1.0548  -0.8973  -1.0559
 DTO  H3O1  H  HOH1  0   0.449   0.4042   1.8087  -1.4525
 DTO  H42   H  HCH2  0   0.283  -1.0439  -1.3549  -2.1792
 DTO  H41   H  HCH2  0   0.272  -1.4661   0.3598  -2.2325
 DTO  H4S   H  HSH1  0   0.223  -0.6285  -0.6760  -4.6057

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
 DTO  S1  O1    single  1.666  0.020  1.666
 DTO  S1  C1    single  1.814  0.020  1.814
 DTO  O1  H1    single  0.850  0.020  0.980
 DTO  C1  C2    single  1.522  0.020  1.522
 DTO  C1  H12   single  0.970  0.020  1.090
 DTO  C1  H11   single  0.970  0.020  1.090
 DTO  C2  O2    single  1.413  0.020  1.413
 DTO  C2  C3    single  1.536  0.020  1.536
 DTO  C2  H2    single  0.970  0.020  1.090
 DTO  O2  H2O1  single  0.850  0.020  0.980
 DTO  C3  O3    single  1.410  0.020  1.410
 DTO  C3  C4    single  1.521  0.020  1.521
 DTO  C3  H3    single  0.970  0.020  1.090
 DTO  O3  H3O1  single  0.850  0.020  0.980
 DTO  C4  S4    single  1.825  0.020  1.825
 DTO  C4  H42   single  0.970  0.020  1.090
 DTO  C4  H41   single  0.970  0.020  1.090
 DTO  S4  H4S   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
 DTO  C1    S1  O1   101.04  3.000
 DTO  H1    O1  S1   108.51  3.000
 DTO  H11   C1  H12  108.58  3.000
 DTO  H11   C1  C2   109.93  3.000
 DTO  H12   C1  C2   111.47  3.000
 DTO  H11   C1  S1   108.64  3.000
 DTO  H12   C1  S1   110.50  3.000
 DTO  C2    C1  S1   107.68  3.000
 DTO  H2    C2  C3   107.84  3.000
 DTO  H2    C2  O2   105.66  3.000
 DTO  C3    C2  O2   112.46  3.000
 DTO  H2    C2  C1   108.26  3.000
 DTO  C3    C2  C1   111.26  3.000
 DTO  O2    C2  C1   111.07  3.000
 DTO  H2O1  O2  C2   109.09  3.000
 DTO  H3    C3  C4   108.35  3.000
 DTO  H3    C3  O3   105.97  3.000
 DTO  C4    C3  O3   111.90  3.000
 DTO  H3    C3  C2   107.43  3.000
 DTO  C4    C3  C2   110.83  3.000
 DTO  O3    C3  C2   112.07  3.000
 DTO  H3O1  O3  C3   109.27  3.000
 DTO  H41   C4  H42  108.20  3.000
 DTO  H41   C4  S4   109.72  3.000
 DTO  H42   C4  S4   109.34  3.000
 DTO  H41   C4  C3   111.04  3.000
 DTO  H42   C4  C3   109.64  3.000
 DTO  S4    C4  C3   108.88  3.000
 DTO  H4S   S4  C4    96.84  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
 DTO  Var_01  C2  C1  S1  O1  161.87  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
 DTO  chir_01  C2  C1  O2  C3  negativ
 DTO  chir_02  C3  O3  C2  C4  negativ

