# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:02:22 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: (2S)-2,3-disulfanylpropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](S)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
 9DC  9DC  (2S)-2,3-disulfanylpropan-1-ol  ligand  14  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9DC
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
 9DC  OAE  O  OH1   0  -0.669   2.4014   1.3357   0.1344
 9DC  CAD  C  CH2   0  -0.112   1.9793   0.0116  -0.0919
 9DC  CAC  C  CH1   0  -0.403   0.5136  -0.1041   0.3029
 9DC  SAF  S  S2    0  -0.215  -0.0300  -1.8366   0.1383
 9DC  CAB  C  CH2   0  -0.526  -0.3752   0.8431  -0.4852
 9DC  SAA  S  S2    0  -0.241  -2.1226   0.6307  -0.0031
 9DC  H1   H  HOH1  0   0.460   3.3178   1.4114  -0.1469
 9DC  H2   H  HCH2  0   0.200   2.0881  -0.2758  -1.1463
 9DC  H3   H  HCH2  0   0.219   2.5563  -0.7073   0.5009
 9DC  H4   H  HCH1  0   0.295   0.4075   0.1048   1.3710
 9DC  H5   H  HSH1  0   0.221   0.0773  -1.9152  -1.1948
 9DC  H6   H  HCH2  0   0.290  -0.0853   1.8729  -0.2831
 9DC  H7   H  HCH2  0   0.263  -0.2612   0.6618  -1.5558
 9DC  H8   H  HSH1  0   0.217  -2.5010   1.8928  -0.2367

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
 9DC  OAE  CAD  single  1.408  0.020  1.408
 9DC  SAA  CAB  single  1.825  0.020  1.825
 9DC  CAB  CAC  single  1.519  0.020  1.519
 9DC  CAC  CAD  single  1.522  0.020  1.522
 9DC  CAC  SAF  single  1.823  0.020  1.823
 9DC  OAE  H1   single  0.850  0.020  0.980
 9DC  CAD  H2   single  0.970  0.020  1.090
 9DC  CAD  H3   single  0.970  0.020  1.090
 9DC  CAC  H4   single  0.970  0.020  1.090
 9DC  SAF  H5   single  1.200  0.020  1.300
 9DC  CAB  H6   single  0.970  0.020  1.090
 9DC  CAB  H7   single  0.970  0.020  1.090
 9DC  SAA  H8   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
 9DC  H1   OAE  CAD  108.22  3.000
 9DC  H3   CAD  H2   107.19  3.000
 9DC  H3   CAD  CAC  108.47  3.000
 9DC  H2   CAD  CAC  108.93  3.000
 9DC  H3   CAD  OAE  111.84  3.000
 9DC  H2   CAD  OAE  111.76  3.000
 9DC  CAC  CAD  OAE  108.57  3.000
 9DC  H4   CAC  CAB  109.32  3.000
 9DC  H4   CAC  SAF  103.93  3.000
 9DC  CAB  CAC  SAF  111.79  3.000
 9DC  H4   CAC  CAD  109.40  3.000
 9DC  SAF  CAC  CAD  109.63  3.000
 9DC  CAB  CAC  CAD  112.42  3.000
 9DC  H5   SAF  CAC   96.99  3.000
 9DC  H7   CAB  H6   108.13  3.000
 9DC  H7   CAB  SAA  109.86  3.000
 9DC  H6   CAB  SAA  108.42  3.000
 9DC  H7   CAB  CAC  110.13  3.000
 9DC  H6   CAB  CAC  109.73  3.000
 9DC  SAA  CAB  CAC  110.52  3.000
 9DC  H8   SAA  CAB   96.60  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
 9DC  chir_01  CAC  CAB  CAD  SAF  positiv

