# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:01:47 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-(beta-D-galactopyranosylthio)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](SCCC(O)=O)[C@H](O)[C@@H](O)[C@H]1O
#
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
 G0S  G0S  '3-(beta-D-galactopyranosylthio)propanoic acid'  D-saccharide  32  17  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G0S
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
 G0S  C1   C  CH1    0  -0.124  -0.5030  -0.3948  -0.1153
 G0S  C2   C  CH1    0   0.017  -1.6705  -1.3786   0.0254
 G0S  O2   O  OH1    0  -0.666  -1.3937  -2.6039  -0.6045
 G0S  C3   C  CH1    0   0.013  -2.9005  -0.7908  -0.6563
 G0S  O3   O  OH1    0  -0.673  -4.0523  -1.5685  -0.4422
 G0S  C4   C  CH1    0  -0.003  -3.1874   0.6148  -0.1365
 G0S  O4   O  OH1    0  -0.671  -3.5744   0.6068   1.2150
 G0S  C5   C  CH1    0  -0.011  -1.9281   1.4591  -0.2851
 G0S  O5   O  O2     0  -0.470  -0.8390   0.8655   0.3976
 G0S  C6   C  CH2    0  -0.156  -2.1086   2.8674   0.2391
 G0S  O6   O  OH1    0  -0.670  -0.9809   3.6288  -0.1224
 G0S  S1   S  S2     0  -0.032   0.9199  -1.0428   0.7838
 G0S  C1A  C  CH2    0  -0.532   2.2934  -0.2755  -0.1355
 G0S  C3A  C  C      0   0.424   4.8520  -0.2498  -0.3316
 G0S  C2A  C  CH2    0  -0.588   3.6105  -0.8110   0.3930
 G0S  O3A  O  O      0  -0.603   4.6577   0.5096  -1.2994
 G0S  OXT  O  OC    -1  -0.623   5.9537  -0.6219   0.1178
 G0S  H1   H  HCH1   0   0.247  -0.2230  -0.3230  -1.1782
 G0S  H2   H  HCH1   0   0.225  -1.8859  -1.5144   1.0952
 G0S  HA   H  HOH1   0   0.450  -0.6557  -3.0231  -0.1472
 G0S  H3   H  HOH1   0   0.456  -3.8649  -2.4774  -0.6990
 G0S  H4   H  HCH1   0   0.234  -3.9676   1.0616  -0.7711
 G0S  HB   H  HOH1   0   0.453  -4.3201   0.0047   1.3094
 G0S  H5   H  HCH1   0   0.227  -1.7082   1.5206  -1.3634
 G0S  H6A  H  HCH2   0   0.204  -3.0294   3.2728  -0.1998
 G0S  H6B  H  HCH2   0   0.206  -2.2517   2.8456   1.3257
 G0S  H6   H  HOH1   0   0.456  -1.1297   4.5344   0.1642
 G0S  H1A  H  HCH2   0   0.261   2.1694  -0.5077  -1.1929
 G0S  H1B  H  HCH2   0   0.261   2.2325   0.8057  -0.0157
 G0S  H2A  H  HCH2   0   0.237   3.7032  -0.5984   1.4624
 G0S  H2B  H  HCH2   0   0.238   3.6292  -1.9028   0.3079
 G0S  HC   H  HCH1   0   0.214  -2.6774  -0.7054  -1.7318

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
 G0S  C1   C2   single  1.533  0.020  1.533
 G0S  C1   O5   single  1.402  0.020  1.402
 G0S  C1   S1   single  1.804  0.020  1.804
 G0S  C2   O2   single  1.405  0.020  1.405
 G0S  C2   C3   single  1.524  0.020  1.524
 G0S  C3   O3   single  1.406  0.020  1.406
 G0S  C3   C4   single  1.526  0.020  1.526
 G0S  C4   O4   single  1.406  0.020  1.406
 G0S  C4   C5   single  1.523  0.020  1.523
 G0S  C5   O5   single  1.416  0.020  1.416
 G0S  C5   C6   single  1.514  0.020  1.514
 G0S  C6   O6   single  1.408  0.020  1.408
 G0S  S1   C1A  single  1.822  0.020  1.822
 G0S  C1A  C2A  single  1.517  0.020  1.517
 G0S  C2A  C3A  single  1.543  0.020  1.543
 G0S  C3A  O3A  deloc   1.245  0.020  1.245
 G0S  C3A  OXT  deloc   1.247  0.020  1.247
 G0S  C1   H1   single  0.970  0.020  1.090
 G0S  C2   H2   single  0.970  0.020  1.090
 G0S  O2   HA   single  0.850  0.020  0.980
 G0S  C4   H4   single  0.970  0.020  1.090
 G0S  O4   HB   single  0.850  0.020  0.980
 G0S  C5   H5   single  0.970  0.020  1.090
 G0S  C6   H6A  single  0.970  0.020  1.090
 G0S  C6   H6B  single  0.970  0.020  1.090
 G0S  O6   H6   single  0.850  0.020  0.980
 G0S  C1A  H1A  single  0.970  0.020  1.090
 G0S  C1A  H1B  single  0.970  0.020  1.090
 G0S  O3   H3   single  0.850  0.020  0.980
 G0S  C2A  H2A  single  0.970  0.020  1.090
 G0S  C2A  H2B  single  0.970  0.020  1.090
 G0S  C3   HC   single  0.970  0.020  1.090

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
 G0S  H1   C1   S1   107.69  3.000
 G0S  H1   C1   O5   110.82  3.000
 G0S  S1   C1   O5   109.26  3.000
 G0S  H1   C1   C2   108.90  3.000
 G0S  S1   C1   C2   108.93  3.000
 G0S  O5   C1   C2   111.15  3.000
 G0S  H2   C2   C3   108.94  3.000
 G0S  H2   C2   O2   111.53  3.000
 G0S  C3   C2   O2   107.14  3.000
 G0S  H2   C2   C1   108.53  3.000
 G0S  C3   C2   C1   109.03  3.000
 G0S  O2   C2   C1   111.61  3.000
 G0S  HA   O2   C2   108.50  3.000
 G0S  HC   C3   C4   107.41  3.000
 G0S  HC   C3   O3   110.93  3.000
 G0S  C4   C3   O3   107.68  3.000
 G0S  HC   C3   C2   107.64  3.000
 G0S  C4   C3   C2   110.77  3.000
 G0S  O3   C3   C2   112.31  3.000
 G0S  H3   O3   C3   108.79  3.000
 G0S  H4   C4   C5   107.75  3.000
 G0S  H4   C4   O4   111.19  3.000
 G0S  C5   C4   O4   108.94  3.000
 G0S  H4   C4   C3   108.11  3.000
 G0S  C5   C4   C3   108.78  3.000
 G0S  O4   C4   C3   111.96  3.000
 G0S  HB   O4   C4   108.12  3.000
 G0S  H5   C5   C6   108.10  3.000
 G0S  H5   C5   O5   109.98  3.000
 G0S  C6   C5   O5   108.35  3.000
 G0S  H5   C5   C4   106.93  3.000
 G0S  C6   C5   C4   112.54  3.000
 G0S  O5   C5   C4   110.89  3.000
 G0S  C5   O5   C1   112.64  3.000
 G0S  H6B  C6   H6A  107.11  3.000
 G0S  H6B  C6   O6   111.71  3.000
 G0S  H6A  C6   O6   111.69  3.000
 G0S  H6B  C6   C5   109.90  3.000
 G0S  H6A  C6   C5   107.77  3.000
 G0S  O6   C6   C5   108.59  3.000
 G0S  H6   O6   C6   107.99  3.000
 G0S  C1A  S1   C1   101.06  3.000
 G0S  H1B  C1A  H1A  108.17  3.000
 G0S  H1B  C1A  C2A  111.14  3.000
 G0S  H1A  C1A  C2A  111.20  3.000
 G0S  H1B  C1A  S1   108.68  3.000
 G0S  H1A  C1A  S1   108.30  3.000
 G0S  C2A  C1A  S1   109.27  3.000
 G0S  OXT  C3A  O3A  126.87  3.000
 G0S  OXT  C3A  C2A  115.67  3.000
 G0S  O3A  C3A  C2A  117.46  3.000
 G0S  H2B  C2A  H2A  105.56  3.000
 G0S  H2B  C2A  C3A  108.20  3.000
 G0S  H2A  C2A  C3A  108.66  3.000
 G0S  H2B  C2A  C1A  109.86  3.000
 G0S  H2A  C2A  C1A  110.20  3.000
 G0S  C3A  C2A  C1A  113.99  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
 G0S  Var_01  C2A  C1A  S1   C1   -174.55  30.0  3
 G0S  Var_02  C3A  C2A  C1A  S1    178.90  30.0  3
 G0S  Var_03  O3A  C3A  C2A  C1A    -3.73  30.0  3

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
 G0S  chir_01  C1  C2  O5  S1  negativ
 G0S  chir_02  C2  O2  C1  C3  negativ
 G0S  chir_03  C3  O3  C2  C4  positiv
 G0S  chir_04  C4  O4  C5  C3  negativ
 G0S  chir_05  C5  O5  C4  C6  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
 G0S  plan-1  C3A  0.020
 G0S  plan-1  C2A  0.020
 G0S  plan-1  O3A  0.020
 G0S  plan-1  OXT  0.020

