# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 11:36:47 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2~{S})-2-methyl-3-sulfanyl-propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CO)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
 9EX  9EX  (2~{S})-2-methyl-3-sulfanyl-propan-1-ol  ligand  16  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 PERFECT
;

data_comp_9EX
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
 9EX  C2   C  CH1   0  -0.276  -0.4545  -0.0620  -0.1536
 9EX  C4   C  CH3   0  -0.652  -0.4537  -1.5137   0.3124
 9EX  O1   O  OH1   0  -0.671  -2.8374   0.0213  -0.3624
 9EX  C3   C  CH2   0  -0.121  -1.7372   0.6581   0.2455
 9EX  C1   C  CH2   0  -0.544   0.7247   0.7250   0.4116
 9EX  S1   S  S2    0  -0.258   2.3026   0.0374  -0.1976
 9EX  H1   H  HCH1  0   0.236  -0.3841  -0.0342  -1.2471
 9EX  H2   H  HCH3  0   0.217  -0.4879  -1.5691   1.4033
 9EX  H3   H  HCH3  0   0.238  -1.3146  -2.0554  -0.0773
 9EX  H4   H  HCH3  0   0.232   0.4404  -2.0448  -0.0170
 9EX  H5   H  HOH1  0   0.454  -3.6380   0.4687  -0.0752
 9EX  H6   H  HCH2  0   0.188  -1.8242   0.6532   1.3415
 9EX  H7   H  HCH2  0   0.200  -1.6666   1.7101  -0.0623
 9EX  H8   H  HCH2  0   0.273   0.6619   1.7684   0.1017
 9EX  H9   H  HCH2  0   0.260   0.7148   0.6951   1.5027
 9EX  H10  H  HSH1  0   0.224   3.0992   1.0054   0.2674

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
 9EX  O1  C3   single  1.409  0.020  1.409
 9EX  S1  C1   single  1.826  0.020  1.826
 9EX  C1  C2   single  1.526  0.020  1.526
 9EX  C3  C2   single  1.524  0.020  1.524
 9EX  C2  C4   single  1.525  0.020  1.525
 9EX  C2  H1   single  0.970  0.020  1.090
 9EX  C4  H2   single  0.970  0.020  1.090
 9EX  C4  H3   single  0.970  0.020  1.090
 9EX  C4  H4   single  0.970  0.020  1.090
 9EX  O1  H5   single  0.850  0.020  0.980
 9EX  C3  H6   single  0.970  0.020  1.090
 9EX  C3  H7   single  0.970  0.020  1.090
 9EX  C1  H8   single  0.970  0.020  1.090
 9EX  C1  H9   single  0.970  0.020  1.090
 9EX  S1  H10  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
 9EX  H1   C2  C1  107.86  3.000
 9EX  H1   C2  C3  107.66  3.000
 9EX  C1   C2  C3  108.04  3.000
 9EX  H1   C2  C4  109.20  3.000
 9EX  C3   C2  C4  111.73  3.000
 9EX  C1   C2  C4  112.17  3.000
 9EX  H4   C4  H3  107.32  3.000
 9EX  H4   C4  H2  107.60  3.000
 9EX  H3   C4  H2  107.89  3.000
 9EX  H4   C4  C2  111.82  3.000
 9EX  H3   C4  C2  111.33  3.000
 9EX  H2   C4  C2  110.69  3.000
 9EX  H5   O1  C3  108.12  3.000
 9EX  H7   C3  H6  106.78  3.000
 9EX  H7   C3  O1  111.24  3.000
 9EX  H6   C3  O1  111.49  3.000
 9EX  H7   C3  C2  108.97  3.000
 9EX  H6   C3  C2  108.99  3.000
 9EX  O1   C3  C2  109.30  3.000
 9EX  H9   C1  H8  108.05  3.000
 9EX  H9   C1  S1  109.33  3.000
 9EX  H8   C1  S1  108.39  3.000
 9EX  H9   C1  C2  110.43  3.000
 9EX  H8   C1  C2  110.10  3.000
 9EX  S1   C1  C2  110.48  3.000
 9EX  H10  S1  C1   97.25  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
 9EX  chir_01  C2  C1  C3  C4  positiv

