# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:12:50 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-O-sulfo-beta-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O)(=O)=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
 SGA  SGA  3-O-sulfo-beta-D-galactopyranose  D-saccharide  27  16  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SGA
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
 SGA  C1   C  CH1    0   0.285   2.8301   6.2374  4.6555
 SGA  C2   C  CH1    0  -0.062   1.9750   7.1565  5.5360
 SGA  C3   C  CH1    0   0.034   0.4982   6.9070  5.1992
 SGA  C4   C  CH1    0   0.020   0.2290   6.9926  3.7005
 SGA  C5   C  CH1    0  -0.043   1.1949   6.0356  2.9963
 SGA  C6   C  CH2    0  -0.182   1.0187   5.9720  1.4930
 SGA  O1   O  OH1    0  -0.652   4.1548   6.5653  4.8432
 SGA  O2   O  OH1    0  -0.696   2.2765   6.8188  6.8620
 SGA  O3   O  OC2    0  -0.632  -0.4780   7.6862  5.8993
 SGA  O4   O  OH1    0  -0.679   0.3688   8.3215  3.2786
 SGA  O5   O  O2     0  -0.490   2.5264   6.3905  3.2916
 SGA  O6   O  OH1    0  -0.670   1.2158   7.2509  0.9164
 SGA  S    S  S      0   1.586  -0.2407   9.0823  6.7236
 SGA  O1S  O  OS     0  -0.748   0.6956   8.7410  7.8163
 SGA  O2S  O  OS     0  -0.717  -1.5988   9.3402  7.1866
 SGA  O3S  O  OS    -1  -0.713   0.2972  10.0733  5.7974
 SGA  H1   H  HCH1   0   0.181   2.6242   5.1914  4.9502
 SGA  H2   H  HCH1   0   0.221   2.2451   8.1958  5.3030
 SGA  H3   H  HCH1   0   0.236   0.2855   5.8740  5.5021
 SGA  H4   H  HCH1   0   0.212  -0.7909   6.6165  3.5176
 SGA  H5   H  HCH1   0   0.230   0.9791   5.0185  3.3638
 SGA  H61  H  HCH2   0   0.226   1.7256   5.2420  1.0816
 SGA  H62  H  HCH2   0   0.224   0.0102   5.5942  1.2945
 SGA  HO1  H  HOH1   0   0.460   4.7081   5.8323  4.5530
 SGA  HO2  H  HOH1   0   0.454   1.8140   7.4710  7.4208
 SGA  HO4  H  HOH1   0   0.446   0.5482   8.3030  2.3271
 SGA  HO6  H  HOH1   0   0.469   0.8238   7.2573  0.0378

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
 SGA  C1  C2   single  1.533  0.020  1.533
 SGA  C1  O1   single  1.378  0.020  1.378
 SGA  C1  O5   single  1.406  0.020  1.406
 SGA  C1  H1   single  0.970  0.020  1.090
 SGA  C2  C3   single  1.535  0.020  1.535
 SGA  C2  O2   single  1.401  0.020  1.401
 SGA  C2  H2   single  0.970  0.020  1.090
 SGA  C3  C4   single  1.525  0.020  1.525
 SGA  C3  O3   single  1.432  0.020  1.432
 SGA  C3  H3   single  0.970  0.020  1.090
 SGA  C4  C5   single  1.531  0.020  1.531
 SGA  C4  O4   single  1.401  0.020  1.401
 SGA  C4  H4   single  0.970  0.020  1.090
 SGA  C5  C6   single  1.515  0.020  1.515
 SGA  C5  O5   single  1.409  0.020  1.409
 SGA  C5  H5   single  0.970  0.020  1.090
 SGA  C6  O6   single  1.417  0.020  1.417
 SGA  C6  H61  single  0.970  0.020  1.090
 SGA  C6  H62  single  0.970  0.020  1.090
 SGA  O1  HO1  single  0.850  0.020  0.980
 SGA  O2  HO2  single  0.850  0.020  0.980
 SGA  O3  S    single  1.639  0.020  1.639
 SGA  O4  HO4  single  0.850  0.020  0.980
 SGA  O6  HO6  single  0.850  0.020  0.980
 SGA  S   O1S  deloc   1.479  0.020  1.479
 SGA  S   O2S  deloc   1.458  0.020  1.458
 SGA  S   O3S  deloc   1.459  0.020  1.459

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
 SGA  H1   C1  O5   108.74  3.000
 SGA  H1   C1  O1   111.58  3.000
 SGA  O5   C1  O1   108.31  3.000
 SGA  H1   C1  C2   108.06  3.000
 SGA  O5   C1  C2   111.81  3.000
 SGA  O1   C1  C2   108.38  3.000
 SGA  H2   C2  O2   112.07  3.000
 SGA  H2   C2  C3   110.10  3.000
 SGA  O2   C2  C3   112.05  3.000
 SGA  H2   C2  C1   107.94  3.000
 SGA  O2   C2  C1   106.20  3.000
 SGA  C3   C2  C1   108.24  3.000
 SGA  H3   C3  O3   104.19  3.000
 SGA  H3   C3  C4   106.85  3.000
 SGA  O3   C3  C4   109.25  3.000
 SGA  H3   C3  C2   106.19  3.000
 SGA  O3   C3  C2   117.40  3.000
 SGA  C4   C3  C2   112.11  3.000
 SGA  H4   C4  O4   111.46  3.000
 SGA  H4   C4  C5   107.10  3.000
 SGA  O4   C4  C5   113.04  3.000
 SGA  H4   C4  C3   107.89  3.000
 SGA  O4   C4  C3   109.36  3.000
 SGA  C5   C4  C3   107.79  3.000
 SGA  H5   C5  O5   110.33  3.000
 SGA  H5   C5  C6   105.62  3.000
 SGA  O5   C5  C6   109.17  3.000
 SGA  H5   C5  C4   107.44  3.000
 SGA  O5   C5  C4   110.01  3.000
 SGA  C6   C5  C4   114.16  3.000
 SGA  H62  C6  H61  107.23  3.000
 SGA  H62  C6  O6   111.46  3.000
 SGA  H61  C6  O6   111.02  3.000
 SGA  H62  C6  C5   107.54  3.000
 SGA  H61  C6  C5   108.99  3.000
 SGA  O6   C6  C5   110.47  3.000
 SGA  HO1  O1  C1   109.29  3.000
 SGA  HO2  O2  C2   106.20  3.000
 SGA  S    O3  C3   127.65  3.000
 SGA  HO4  O4  C4   107.23  3.000
 SGA  C5   O5  C1   112.33  3.000
 SGA  HO6  O6  C6   108.72  3.000
 SGA  O3S  S   O2S  115.14  3.000
 SGA  O3S  S   O1S  113.10  3.000
 SGA  O2S  S   O1S  113.33  3.000
 SGA  O3S  S   O3   108.22  3.000
 SGA  O2S  S   O3   100.11  3.000
 SGA  O1S  S   O3   105.47  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
 SGA  Var_01  O1S  S  O3  C3  -61.95  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
 SGA  chir_01  C1  C2  O1  O5  positiv
 SGA  chir_02  C2  O2  C1  C3  negativ
 SGA  chir_03  C3  O3  C4  C2  negativ
 SGA  chir_04  C4  O4  C3  C5  positiv
 SGA  chir_05  C5  O5  C4  C6  negativ

