# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:15:14 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2S,3S)-1,4-disulfanylbutane-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CS)[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
 DTV  DTV  (2S,3S)-1,4-disulfanylbutane-2,3-diol  ligand  18  8  .  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_DTV
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
 DTV  S1    S  S2    0  -0.247  -0.0804  -0.1537   3.4252
 DTV  C1    C  CH2   0  -0.592   0.7360  -0.2428   1.7953
 DTV  C2    C  CH1   0   0.031  -0.3235  -0.1281   0.7095
 DTV  O2    O  OH1   0  -0.659  -1.1579   0.9904   0.9117
 DTV  C3    C  CH1   0   0.031   0.3229  -0.1216  -0.6849
 DTV  O3    O  OH1   0  -0.660   1.1335   1.0143  -0.8880
 DTV  C4    C  CH2   0  -0.592  -0.7340  -0.2597  -1.7709
 DTV  S4    S  S2    0  -0.248   0.0807  -0.1490  -3.4004
 DTV  H1    H  HSH1  0   0.222   0.9535  -0.5978   4.1476
 DTV  H1C1  H  HCH2  0   0.282   1.2544  -1.1968   1.7036
 DTV  H1C2  H  HCH2  0   0.270   1.4731   0.5567   1.7059
 DTV  H2    H  HCH1  0   0.246  -0.9754  -1.0053   0.7705
 DTV  HA    H  HOH1  0   0.448  -0.6105   1.7653   1.0802
 DTV  H3    H  HCH1  0   0.246   0.9935  -0.9846  -0.7458
 DTV  HB    H  HOH1  0   0.447   0.5695   1.7788  -1.0494
 DTV  H4C1  H  HCH2  0   0.282  -1.2302  -1.2255  -1.6807
 DTV  H4C2  H  HCH2  0   0.270  -1.4892   0.5227  -1.6803
 DTV  H4    H  HSH1  0   0.222  -0.9450  -0.6080  -4.1254

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
 DTV  S1  C1    single  1.825  0.020  1.825
 DTV  S1  H1    single  1.200  0.020  1.300
 DTV  C1  C2    single  1.521  0.020  1.521
 DTV  C1  H1C1  single  0.970  0.020  1.090
 DTV  C1  H1C2  single  0.970  0.020  1.090
 DTV  C2  O2    single  1.410  0.020  1.410
 DTV  C2  C3    single  1.537  0.020  1.537
 DTV  C2  H2    single  0.970  0.020  1.090
 DTV  O2  HA    single  0.850  0.020  0.980
 DTV  C3  O3    single  1.410  0.020  1.410
 DTV  C3  C4    single  1.522  0.020  1.522
 DTV  C3  H3    single  0.970  0.020  1.090
 DTV  O3  HB    single  0.850  0.020  0.980
 DTV  C4  S4    single  1.825  0.020  1.825
 DTV  C4  H4C1  single  0.970  0.020  1.090
 DTV  C4  H4C2  single  0.970  0.020  1.090
 DTV  S4  H4    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
 DTV  H1    S1  C1     96.91  3.000
 DTV  H1C2  C1  H1C1  108.26  3.000
 DTV  H1C2  C1  C2    110.90  3.000
 DTV  H1C1  C1  C2    109.72  3.000
 DTV  H1C2  C1  S1    109.85  3.000
 DTV  H1C1  C1  S1    109.31  3.000
 DTV  C2    C1  S1    108.79  3.000
 DTV  H2    C2  C3    107.72  3.000
 DTV  H2    C2  O2    105.98  3.000
 DTV  C3    C2  O2    112.06  3.000
 DTV  H2    C2  C1    108.33  3.000
 DTV  C3    C2  C1    110.78  3.000
 DTV  O2    C2  C1    111.69  3.000
 DTV  HA    O2  C2    109.07  3.000
 DTV  H3    C3  C4    108.31  3.000
 DTV  H3    C3  O3    105.96  3.000
 DTV  C4    C3  O3    111.69  3.000
 DTV  H3    C3  C2    107.75  3.000
 DTV  C4    C3  C2    110.79  3.000
 DTV  O3    C3  C2    112.07  3.000
 DTV  HB    O3  C3    109.07  3.000
 DTV  H4C2  C4  H4C1  108.27  3.000
 DTV  H4C2  C4  S4    109.85  3.000
 DTV  H4C1  C4  S4    109.33  3.000
 DTV  H4C2  C4  C3    110.88  3.000
 DTV  H4C1  C4  C3    109.74  3.000
 DTV  S4    C4  C3    108.76  3.000
 DTV  H4    S4  C4     96.94  3.000

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
 DTV  chir_01  C2  C1  O2  C3  negativ
 DTV  chir_02  C3  O3  C2  C4  negativ

