# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:49:01 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@H](N[S](O)(=O)=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
 GNS  GNS  2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose  D-saccharide  29  16  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GNS
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
 GNS  C1   C  CH1   0   0.278   0.4601   1.2737   0.3388
 GNS  C2   C  CH1   0  -0.145  -0.2887  -0.0215   0.0168
 GNS  N    N  NC1   0  -0.763  -1.5895  -0.0363   0.6689
 GNS  S1   S  S     0   1.579  -2.9560   0.2254  -0.1425
 GNS  O1S  O  OS    0  -0.713  -3.0708  -1.0939  -1.0491
 GNS  O2S  O  OS    0  -0.649  -4.0410   0.2267   0.8115
 GNS  O3S  O  OS    0  -0.653  -2.7756   1.3537  -1.0309
 GNS  C3   C  CH1   0   0.024   0.5373  -1.2318   0.4297
 GNS  O3   O  OH1   0  -0.658  -0.1496  -2.3877   0.0306
 GNS  C4   C  CH1   0  -0.010   1.9169  -1.1428  -0.2170
 GNS  C5   C  CH1   0  -0.014   2.5763   0.2046   0.0968
 GNS  O5   O  O2    0  -0.499   1.7136   1.2646  -0.2846
 GNS  C6   C  CH2   0  -0.162   3.8707   0.3826  -0.6659
 GNS  O6   O  OH1   0  -0.669   4.4853   1.5798  -0.2548
 GNS  O4   O  OH1   0  -0.672   2.6771  -2.2203   0.2848
 GNS  O1   O  OH1   0  -0.662   0.5410   1.3934   1.7191
 GNS  H1   H  HCH1  0   0.243  -0.0719   2.1208  -0.1070
 GNS  H2   H  HCH1  0   0.292  -0.4224  -0.0599  -1.0683
 GNS  HN   H  HNC1  0   0.432  -1.6943  -0.5937   1.5077
 GNS  H1S  H  H     0   0.500  -3.6994  -0.9670  -1.7796
 GNS  H3   H  HCH1  0   0.226   0.6731  -1.2182   1.5226
 GNS  HO3  H  HOH1  0   0.453   0.3802  -3.1472   0.2960
 GNS  H4   H  HCH1  0   0.229   1.7853  -1.2268  -1.3057
 GNS  H5   H  HCH1  0   0.226   2.7914   0.2489   1.1733
 GNS  H61  H  HCH2  0   0.202   4.5117  -0.4841  -0.4672
 GNS  H62  H  HCH2  0   0.198   3.6534   0.3821  -1.7434
 GNS  H6O  H  HOH1  0   0.457   5.3302   1.6494  -0.7080
 GNS  HO4  H  HOH1  0   0.463   3.2631  -2.5428  -0.4049
 GNS  HO1  H  HOH1  0   0.466   0.8004   2.2931   1.9444

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
 GNS  C1   C2   single  1.530  0.020  1.530
 GNS  C1   O5   single  1.400  0.020  1.400
 GNS  C1   O1   single  1.388  0.020  1.388
 GNS  C1   H1   single  0.970  0.020  1.090
 GNS  C2   N    single  1.455  0.020  1.455
 GNS  C2   C3   single  1.522  0.020  1.522
 GNS  C2   H2   single  0.970  0.020  1.090
 GNS  N    S1   single  1.611  0.020  1.611
 GNS  N    HN   single  0.890  0.020  1.040
 GNS  S1   O1S  single  1.605  0.020  1.605
 GNS  S1   O2S  double  1.445  0.020  1.445
 GNS  S1   O3S  double  1.447  0.020  1.447
 GNS  O1S  H1S  single  0.850  0.020  0.980
 GNS  C3   O3   single  1.403  0.020  1.403
 GNS  C3   C4   single  1.526  0.020  1.526
 GNS  C3   H3   single  0.970  0.020  1.090
 GNS  O3   HO3  single  0.850  0.020  0.980
 GNS  C4   C5   single  1.533  0.020  1.533
 GNS  C4   O4   single  1.411  0.020  1.411
 GNS  C4   H4   single  0.970  0.020  1.090
 GNS  C5   O5   single  1.419  0.020  1.419
 GNS  C5   C6   single  1.513  0.020  1.513
 GNS  C5   H5   single  0.970  0.020  1.090
 GNS  C6   O6   single  1.407  0.020  1.407
 GNS  C6   H61  single  0.970  0.020  1.090
 GNS  C6   H62  single  0.970  0.020  1.090
 GNS  O6   H6O  single  0.850  0.020  0.980
 GNS  O4   HO4  single  0.850  0.020  0.980
 GNS  O1   HO1  single  0.850  0.020  0.980

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
 GNS  H1   C1   O1   111.50  3.000
 GNS  H1   C1   O5   104.99  3.000
 GNS  O1   C1   O5   113.03  3.000
 GNS  H1   C1   C2   109.34  3.000
 GNS  O1   C1   C2   108.11  3.000
 GNS  O5   C1   C2   109.82  3.000
 GNS  H2   C2   C3   107.90  3.000
 GNS  H2   C2   N    109.57  3.000
 GNS  C3   C2   N    110.82  3.000
 GNS  H2   C2   C1   107.35  3.000
 GNS  C3   C2   C1   110.50  3.000
 GNS  N    C2   C1   110.60  3.000
 GNS  HN   N    S1   114.77  3.000
 GNS  HN   N    C2   117.99  3.000
 GNS  S1   N    C2   122.07  3.000
 GNS  O3S  S1   O2S  119.88  3.000
 GNS  O3S  S1   O1S  107.64  3.000
 GNS  O2S  S1   O1S  108.66  3.000
 GNS  O3S  S1   N    109.28  3.000
 GNS  O2S  S1   N    107.74  3.000
 GNS  O1S  S1   N    102.22  3.000
 GNS  H1S  O1S  S1   111.31  3.000
 GNS  H3   C3   C4   107.96  3.000
 GNS  H3   C3   O3   110.67  3.000
 GNS  C4   C3   O3   111.72  3.000
 GNS  H3   C3   C2   109.04  3.000
 GNS  C4   C3   C2   109.22  3.000
 GNS  O3   C3   C2   108.20  3.000
 GNS  HO3  O3   C3   107.59  3.000
 GNS  H4   C4   O4   110.99  3.000
 GNS  H4   C4   C5   108.74  3.000
 GNS  O4   C4   C5   111.51  3.000
 GNS  H4   C4   C3   107.87  3.000
 GNS  O4   C4   C3   106.97  3.000
 GNS  C5   C4   C3   110.70  3.000
 GNS  H5   C5   C6   108.77  3.000
 GNS  H5   C5   O5   110.62  3.000
 GNS  C6   C5   O5   107.27  3.000
 GNS  H5   C5   C4   108.68  3.000
 GNS  C6   C5   C4   111.61  3.000
 GNS  O5   C5   C4   109.89  3.000
 GNS  C5   O5   C1   115.44  3.000
 GNS  H62  C6   H61  107.04  3.000
 GNS  H62  C6   O6   111.91  3.000
 GNS  H61  C6   O6   111.37  3.000
 GNS  H62  C6   C5   108.96  3.000
 GNS  H61  C6   C5   108.41  3.000
 GNS  O6   C6   C5   109.06  3.000
 GNS  H6O  O6   C6   107.92  3.000
 GNS  HO4  O4   C4   109.25  3.000
 GNS  HO1  O1   C1   109.20  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
 GNS  Var_01  O1S  S1  N  C2  69.27  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
 GNS  chir_01  C1  C2  O5  O1  positiv
 GNS  chir_02  C2  N   C3  C1  positiv
 GNS  chir_03  C3  O3  C2  C4  positiv
 GNS  chir_04  C4  O4  C5  C3  positiv
 GNS  chir_05  C5  O5  C4  C6  negativ

