# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:30:29 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CC(O)=O)\C=C\CCS
#
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
 02G  02G  '(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid'  ligand  22  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_02G
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
 02G  C2    C  CH2    0  -0.608  -2.1446   0.6884  -0.2172
 02G  C7    C  CH2    0  -0.545   3.2328   0.2369   0.5697
 02G  C6    C  CH2    0  -0.478   2.5128  -0.5451  -0.5245
 02G  C5    C  C1     0  -0.219   1.1039  -0.8533  -0.1212
 02G  C4    C  C1     0  -0.246   0.0299  -0.3911  -0.7530
 02G  C3    C  CH1    0   0.005  -1.4009  -0.6339  -0.3643
 02G  C1    C  C      0   0.414  -3.6583   0.5308   0.0180
 02G  O2    O  OH1    0  -0.665  -1.5300  -1.4323   0.7907
 02G  O1    O  O      0  -0.612  -4.2360  -0.3695  -0.6227
 02G  S     S  S2     0  -0.261   4.9433   0.5778   0.0316
 02G  H01   H  HCH2   0   0.215  -1.6882   1.2800   0.5836
 02G  H01A  H  HCH2   0   0.234  -2.0069   1.2733  -1.1342
 02G  H02   H  HCH2   0   0.268   2.7180   1.1779   0.7625
 02G  H02A  H  HCH2   0   0.266   3.2547  -0.3366   1.4968
 02G  H03   H  HCH2   0   0.244   2.5220   0.0272  -1.4555
 02G  H03A  H  HCH2   0   0.244   3.0577  -1.4753  -0.7136
 02G  H04   H  H      0   0.233   0.9866  -1.4882   0.7529
 02G  H05   H  H      0   0.236   0.1646   0.2389  -1.6299
 02G  H06   H  HCH1   0   0.229  -1.8851  -1.1989  -1.1682
 02G  HS30  H  HSH1   0   0.222   5.3537   1.2243   1.1280
 02G  H2    H  HOH1   0   0.440  -1.1977  -0.9275   1.5411
 02G  OXT   O  OC    -1  -0.620  -4.1907   1.3416   0.8023

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
 02G  C2  C3    single  1.524  0.020  1.524
 02G  C2  H01   single  0.970  0.020  1.090
 02G  C2  H01A  single  0.970  0.020  1.090
 02G  C7  S     single  1.825  0.020  1.825
 02G  C7  C6    single  1.526  0.020  1.526
 02G  C7  H02   single  0.970  0.020  1.090
 02G  C7  H02A  single  0.970  0.020  1.090
 02G  C6  H03   single  0.970  0.020  1.090
 02G  C6  H03A  single  0.970  0.020  1.090
 02G  C5  C6    single  1.498  0.020  1.498
 02G  C5  H04   single  0.930  0.020  1.080
 02G  C4  C5    double  1.329  0.020  1.329
 02G  C4  H05   single  0.930  0.020  1.080
 02G  C3  C4    single  1.502  0.020  1.502
 02G  C3  O2    single  1.410  0.020  1.410
 02G  C3  H06   single  0.970  0.020  1.090
 02G  C1  C2    single  1.540  0.020  1.540
 02G  C1  O1    deloc   1.247  0.020  1.247
 02G  O2  H2    single  0.850  0.020  0.980
 02G  S   HS30  single  1.200  0.020  1.300
 02G  C1  OXT   deloc   1.247  0.020  1.247

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
 02G  H01A  C2  H01  105.72  3.000
 02G  H01A  C2  C1   107.81  3.000
 02G  H01   C2  C1   110.68  3.000
 02G  C1    C2  C3   113.93  3.000
 02G  H01A  C2  C3   108.71  3.000
 02G  H01   C2  C3   109.63  3.000
 02G  H02A  C7  H02  108.26  3.000
 02G  H02A  C7  S    109.27  3.000
 02G  H02   C7  S    109.48  3.000
 02G  H02A  C7  C6   110.47  3.000
 02G  H02   C7  C6   110.28  3.000
 02G  S     C7  C6   109.06  3.000
 02G  H03A  C6  H03  107.08  3.000
 02G  H03A  C6  C5   109.87  3.000
 02G  H03   C6  C5   110.18  3.000
 02G  C5    C6  C7   110.88  3.000
 02G  H03A  C6  C7   108.94  3.000
 02G  H03   C6  C7   109.79  3.000
 02G  H04   C5  C4   119.89  3.000
 02G  C4    C5  C6   124.11  3.000
 02G  H04   C5  C6   116.00  3.000
 02G  H05   C4  C3   114.83  3.000
 02G  C3    C4  C5   126.19  3.000
 02G  H05   C4  C5   118.97  3.000
 02G  H06   C3  O2   105.58  3.000
 02G  H06   C3  C4   108.33  3.000
 02G  O2    C3  C4   112.99  3.000
 02G  H06   C3  C2   107.62  3.000
 02G  O2    C3  C2   111.56  3.000
 02G  C4    C3  C2   110.45  3.000
 02G  OXT   C1  O1   126.49  3.000
 02G  OXT   C1  C2   116.68  3.000
 02G  O1    C1  C2   116.79  3.000
 02G  H2    O2  C3   108.04  3.000
 02G  HS30  S   C7    97.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 02G  Var_01  C3  C4  C5  C6  -177.92   0.0  2
 02G  Var_02  C4  C5  C6  C7   116.42  30.0  1
 02G  Var_03  S   C7  C6  C5   179.71  30.0  3
 02G  Var_04  O1  C1  C2  C3   -39.15  30.0  2

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
 02G  chir_01  C3  C2  C4  O2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 02G  plan-1  C2   0.020
 02G  plan-1  C1   0.020
 02G  plan-1  O1   0.020
 02G  plan-1  OXT  0.020
 02G  plan-2  C6   0.020
 02G  plan-2  C5   0.020
 02G  plan-2  C4   0.020
 02G  plan-2  C3   0.020
 02G  plan-2  H04  0.020
 02G  plan-2  H05  0.020

