# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 00:40:16 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R,3R)-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
 DTT  DTT  (2R,3R)-1,4-disulfanylbutane-2,3-diol  ligand  18  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTT
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
 DTT  S1   S  S2    0  -0.236   3.0690  21.9051  25.7545
 DTT  C1   C  CH2   0  -0.584   2.3238  21.9835  24.0869
 DTT  C2   C  CH1   0   0.066   1.1263  22.9123  24.1383
 DTT  O2   O  OH1   0  -0.666   0.3192  22.4753  25.2049
 DTT  C3   C  CH1   0   0.052   0.3134  22.9467  22.8388
 DTT  O3   O  OH1   0  -0.672  -0.7543  23.8333  23.1154
 DTT  C4   C  CH2   0  -0.613   1.0978  23.4531  21.6265
 DTT  S4   S  S2    0  -0.257   2.1657  22.1915  20.8437
 DTT  HS1  H  HSH1  0   0.216   4.2884  21.5197  25.3631
 DTT  H11  H  HCH2  0   0.279   3.0761  22.3669  23.4007
 DTT  H12  H  HCH2  0   0.268   2.0352  20.9835  23.7622
 DTT  H2   H  HCH1  0   0.212   1.4968  23.9338  24.3218
 DTT  HO2  H  HOH1  0   0.449  -0.4533  23.0496  25.2448
 DTT  H3   H  HCH1  0   0.222  -0.0618  21.9367  22.6247
 DTT  HO3  H  HOH1  0   0.459  -1.4565  23.6832  22.4746
 DTT  H41  H  HCH2  0   0.297   0.3961  23.7868  20.8629
 DTT  H42  H  HCH2  0   0.279   1.7172  24.3123  21.8906
 DTT  HS2  H  HSH1  0   0.229   1.4292  21.9987  19.7457

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
 DTT  S1  C1   single  1.828  0.020  1.828
 DTT  S1  HS1  single  1.200  0.020  1.300
 DTT  C1  C2   single  1.516  0.020  1.516
 DTT  C1  H11  single  0.970  0.020  1.090
 DTT  C1  H12  single  0.970  0.020  1.090
 DTT  C2  O2   single  1.407  0.020  1.407
 DTT  C2  C3   single  1.533  0.020  1.533
 DTT  C2  H2   single  0.970  0.020  1.090
 DTT  O2  HO2  single  0.850  0.020  0.980
 DTT  C3  O3   single  1.415  0.020  1.415
 DTT  C3  C4   single  1.530  0.020  1.530
 DTT  C3  H3   single  0.970  0.020  1.090
 DTT  O3  HO3  single  0.850  0.020  0.980
 DTT  C4  S4   single  1.829  0.020  1.829
 DTT  C4  H41  single  0.970  0.020  1.090
 DTT  C4  H42  single  0.970  0.020  1.090
 DTT  S4  HS2  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
 DTT  HS1  S1  C1    96.72  3.000
 DTT  H12  C1  H11  108.56  3.000
 DTT  H12  C1  C2   111.28  3.000
 DTT  H11  C1  C2   110.59  3.000
 DTT  H12  C1  S1   109.89  3.000
 DTT  H11  C1  S1   107.97  3.000
 DTT  C2   C1  S1   108.50  3.000
 DTT  H2   C2  C3   107.37  3.000
 DTT  H2   C2  O2   110.77  3.000
 DTT  C3   C2  O2   110.20  3.000
 DTT  H2   C2  C1   107.93  3.000
 DTT  C3   C2  C1   113.81  3.000
 DTT  O2   C2  C1   106.76  3.000
 DTT  HO2  O2  C2   107.83  3.000
 DTT  H3   C3  C4   108.96  3.000
 DTT  H3   C3  O3   110.89  3.000
 DTT  C4   C3  O3   109.53  3.000
 DTT  H3   C3  C2   109.01  3.000
 DTT  C4   C3  C2   114.03  3.000
 DTT  O3   C3  C2   104.38  3.000
 DTT  HO3  O3  C3   108.82  3.000
 DTT  H42  C4  H41  107.10  3.000
 DTT  H42  C4  S4   108.37  3.000
 DTT  H41  C4  S4   106.70  3.000
 DTT  H42  C4  C3   111.08  3.000
 DTT  H41  C4  C3   109.06  3.000
 DTT  S4   C4  C3   114.21  3.000
 DTT  HS2  S4  C4    97.43  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
 DTT  chir_01  C2  C1  O2  C3  positiv
 DTT  chir_02  C3  O3  C2  C4  positiv

