# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:10:12 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R,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
 DTU  DTU  (2R,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_DTU
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
 DTU  S1    S  S2    0  -0.246   0.0859  -0.0386   3.4129
 DTU  C1    C  CH2   0  -0.578  -0.6136  -0.4695   1.7837
 DTU  C2    C  CH1   0   0.021   0.2293   0.2007   0.7073
 DTU  O2    O  OH1   0  -0.655   1.6013  -0.0568   0.8944
 DTU  C3    C  CH1   0   0.022  -0.2300  -0.2160  -0.6986
 DTU  O3    O  OH1   0  -0.656  -1.6023   0.0399  -0.8862
 DTU  C4    C  CH2   0  -0.578   0.6131   0.4584  -1.7728
 DTU  S4    S  S2    0  -0.247  -0.0941   0.0431  -3.4029
 DTU  H1    H  HSH1  0   0.219  -1.0018  -0.3225   4.1368
 DTU  H1C1  H  HCH2  0   0.283  -1.6440  -0.1246   1.7335
 DTU  H1C2  H  HCH2  0   0.264  -0.6111  -1.5547   1.6539
 DTU  H2    H  HCH1  0   0.243   0.1191   1.2871   0.8023
 DTU  HA    H  HOH1  0   0.450   1.7461  -1.0092   0.8509
 DTU  H3    H  HCH1  0   0.243  -0.1184  -1.3019  -0.7961
 DTU  HB    H  HOH1  0   0.450  -1.7518   0.9906  -0.8223
 DTU  H4C1  H  HCH2  0   0.264   0.6162   1.5426  -1.6358
 DTU  H4C2  H  HCH2  0   0.283   1.6420   0.1084  -1.7287
 DTU  H4    H  HSH1  0   0.219   0.9914   0.3311  -4.1286

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
 DTU  S1  C1    single  1.825  0.020  1.825
 DTU  S1  H1    single  1.200  0.020  1.300
 DTU  C1  C2    single  1.523  0.020  1.523
 DTU  C1  H1C1  single  0.970  0.020  1.090
 DTU  C1  H1C2  single  0.970  0.020  1.090
 DTU  C2  O2    single  1.408  0.020  1.408
 DTU  C2  C3    single  1.537  0.020  1.537
 DTU  C2  H2    single  0.970  0.020  1.090
 DTU  O2  HA    single  0.850  0.020  0.980
 DTU  C3  O3    single  1.409  0.020  1.409
 DTU  C3  C4    single  1.523  0.020  1.523
 DTU  C3  H3    single  0.970  0.020  1.090
 DTU  O3  HB    single  0.850  0.020  0.980
 DTU  C4  S4    single  1.825  0.020  1.825
 DTU  C4  H4C1  single  0.970  0.020  1.090
 DTU  C4  H4C2  single  0.970  0.020  1.090
 DTU  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
 DTU  H1    S1  C1     96.97  3.000
 DTU  H1C2  C1  H1C1  108.15  3.000
 DTU  H1C2  C1  C2    110.60  3.000
 DTU  H1C1  C1  C2    110.62  3.000
 DTU  H1C2  C1  S1    109.86  3.000
 DTU  H1C1  C1  S1    109.24  3.000
 DTU  C2    C1  S1    108.36  3.000
 DTU  H2    C2  C3    108.55  3.000
 DTU  H2    C2  O2    105.53  3.000
 DTU  C3    C2  O2    111.29  3.000
 DTU  H2    C2  C1    108.62  3.000
 DTU  C3    C2  C1    111.22  3.000
 DTU  O2    C2  C1    111.40  3.000
 DTU  HA    O2  C2    108.71  3.000
 DTU  H3    C3  C4    108.64  3.000
 DTU  H3    C3  O3    105.51  3.000
 DTU  C4    C3  O3    111.40  3.000
 DTU  H3    C3  C2    108.64  3.000
 DTU  C4    C3  C2    111.09  3.000
 DTU  O3    C3  C2    111.34  3.000
 DTU  HB    O3  C3    108.74  3.000
 DTU  H4C2  C4  H4C1  108.15  3.000
 DTU  H4C2  C4  S4    109.24  3.000
 DTU  H4C1  C4  S4    109.81  3.000
 DTU  H4C2  C4  C3    110.65  3.000
 DTU  H4C1  C4  C3    110.64  3.000
 DTU  S4    C4  C3    108.35  3.000
 DTU  H4    S4  C4     96.96  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
 DTU  chir_01  C2  C1  O2  C3  negativ
 DTU  chir_02  C3  O3  C2  C4  positiv

