# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:03:25 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  33  17  .  2023-02-15  2023-02-16
;
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  -0.4889  -0.3692  -0.1093
 G0S  C2   C  CH1   0   0.013  -1.6428  -1.3691   0.0375
 G0S  O2   O  OH1   0  -0.664  -1.3543  -2.5891  -0.5965
 G0S  C3   C  CH1   0   0.013  -2.8824  -0.7952  -0.6390
 G0S  O3   O  OH1   0  -0.672  -4.0229  -1.5865  -0.4180
 G0S  C4   C  CH1   0  -0.004  -3.1830   0.6075  -0.1196
 G0S  O4   O  OH1   0  -0.671  -3.5584   0.5973   1.2351
 G0S  C5   C  CH1   0  -0.013  -1.9363   1.4676  -0.2794
 G0S  O5   O  O2    0  -0.469  -0.8354   0.8885   0.3987
 G0S  C6   C  CH2   0  -0.155  -2.1306   2.8743   0.2439
 G0S  O6   O  OH1   0  -0.670  -1.0203   3.6516  -0.1370
 G0S  S1   S  S2    0  -0.009   0.9379  -0.9956   0.7993
 G0S  C1A  C  CH2   0  -0.548   2.2900  -0.1765  -0.0974
 G0S  C3A  C  C     0   0.559   4.7946  -0.1058  -0.2707
 G0S  C2A  C  CH2   0  -0.578   3.6082  -0.7171   0.4249
 G0S  O3A  O  O     0  -0.440   4.7341   0.7186  -1.1476
 G0S  OXT  O  OH1   0  -0.593   5.9371  -0.5906   0.1998
 G0S  H1   H  HCH1  0   0.252  -0.2078  -0.3027  -1.1721
 G0S  H2   H  HCH1  0   0.230  -1.8530  -1.5084   1.1075
 G0S  HA   H  HOH1  0   0.453  -0.6516  -3.0348  -0.1109
 G0S  H3   H  HOH1  0   0.456  -3.8234  -2.4945  -0.6694
 G0S  H4   H  HCH1  0   0.236  -3.9738   1.0429  -0.7487
 G0S  HB   H  HOH1  0   0.453  -4.2981  -0.0112   1.3361
 G0S  H5   H  HCH1  0   0.229  -1.7232   1.5292  -1.3590
 G0S  H6A  H  HCH2  0   0.203  -3.0641   3.2648  -0.1822
 G0S  H6B  H  HCH2  0   0.208  -2.2578   2.8523   1.3322
 G0S  H6   H  HOH1  0   0.457  -1.1395   4.5351   0.2223
 G0S  H1A  H  HCH2  0   0.281   2.1761  -0.3824  -1.1618
 G0S  H1B  H  HCH2  0   0.281   2.2197   0.8996   0.0556
 G0S  H2A  H  HCH2  0   0.294   3.7068  -0.5347   1.4989
 G0S  H2B  H  HCH2  0   0.293   3.6582  -1.8024   0.2977
 G0S  HXT  H  HOH1  0   0.482   6.6860  -0.1906  -0.2672
 G0S  HC   H  HCH1  0   0.215  -2.6653  -0.7086  -1.7156

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  1.534  0.020  1.534
 G0S  C1   O5   single  1.400  0.020  1.400
 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  1.417  0.020  1.417
 G0S  C5   C6   single  1.513  0.020  1.513
 G0S  C6   O6   single  1.408  0.020  1.408
 G0S  S1   C1A  single  1.817  0.020  1.817
 G0S  C1A  C2A  single  1.518  0.020  1.518
 G0S  C2A  C3A  single  1.505  0.020  1.505
 G0S  C3A  O3A  double  1.205  0.020  1.205
 G0S  C3A  OXT  single  1.327  0.020  1.327
 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  OXT  HXT  single  0.850  0.020  0.980
 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   107.77  3.000
 G0S  H1   C1   O5   111.04  3.000
 G0S  S1   C1   O5   108.96  3.000
 G0S  H1   C1   C2   108.89  3.000
 G0S  S1   C1   C2   108.69  3.000
 G0S  O5   C1   C2   111.39  3.000
 G0S  H2   C2   C3   108.91  3.000
 G0S  H2   C2   O2   111.63  3.000
 G0S  C3   C2   O2   107.08  3.000
 G0S  H2   C2   C1   108.64  3.000
 G0S  C3   C2   C1   108.90  3.000
 G0S  O2   C2   C1   111.62  3.000
 G0S  HA   O2   C2   108.90  3.000
 G0S  HC   C3   C4   107.41  3.000
 G0S  HC   C3   O3   110.96  3.000
 G0S  C4   C3   O3   107.71  3.000
 G0S  HC   C3   C2   107.64  3.000
 G0S  C4   C3   C2   110.81  3.000
 G0S  O3   C3   C2   112.22  3.000
 G0S  H3   O3   C3   108.77  3.000
 G0S  H4   C4   C5   107.75  3.000
 G0S  H4   C4   O4   111.22  3.000
 G0S  C5   C4   O4   108.89  3.000
 G0S  H4   C4   C3   108.10  3.000
 G0S  C5   C4   C3   108.80  3.000
 G0S  O4   C4   C3   111.96  3.000
 G0S  HB   O4   C4   108.10  3.000
 G0S  H5   C5   C6   108.15  3.000
 G0S  H5   C5   O5   109.97  3.000
 G0S  C6   C5   O5   108.31  3.000
 G0S  H5   C5   C4   107.01  3.000
 G0S  C6   C5   C4   112.55  3.000
 G0S  O5   C5   C4   110.80  3.000
 G0S  C5   O5   C1   112.70  3.000
 G0S  H6B  C6   H6A  107.09  3.000
 G0S  H6B  C6   O6   111.80  3.000
 G0S  H6A  C6   O6   111.67  3.000
 G0S  H6B  C6   C5   109.85  3.000
 G0S  H6A  C6   C5   107.79  3.000
 G0S  O6   C6   C5   108.56  3.000
 G0S  H6   O6   C6   107.97  3.000
 G0S  C1A  S1   C1   100.57  3.000
 G0S  H1B  C1A  H1A  108.49  3.000
 G0S  H1B  C1A  C2A  111.08  3.000
 G0S  H1A  C1A  C2A  111.07  3.000
 G0S  H1B  C1A  S1   109.15  3.000
 G0S  H1A  C1A  S1   108.60  3.000
 G0S  C2A  C1A  S1   108.41  3.000
 G0S  OXT  C3A  O3A  123.44  3.000
 G0S  OXT  C3A  C2A  111.49  3.000
 G0S  O3A  C3A  C2A  125.07  3.000
 G0S  H2B  C2A  H2A  105.99  3.000
 G0S  H2B  C2A  C3A  108.25  3.000
 G0S  H2A  C2A  C3A  108.37  3.000
 G0S  H2B  C2A  C1A  110.68  3.000
 G0S  H2A  C2A  C1A  110.90  3.000
 G0S  C3A  C2A  C1A  112.40  3.000
 G0S  HXT  OXT  C3A  110.09  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  CONST_01  HXT  OXT  C3A  C2A   180.00   0.0  0
 G0S  Var_01    C2A  C1A  S1   C1   -173.27  30.0  3
 G0S  Var_02    C3A  C2A  C1A  S1    179.41  30.0  3
 G0S  Var_03    O3A  C3A  C2A  C1A    -0.15  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
 G0S  plan-1  HXT  0.020

