# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:36:30 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O
#
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
 SG6  SG6  4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose  D-saccharide  34  19  .  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_SG6
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
 SG6  C1    C  CH1   0   0.257  16.4512  -0.7263  11.5052
 SG6  O5    O  O2    0  -0.490  16.4312  -0.5665  12.8901
 SG6  C2    C  CH1   0  -0.030  16.3057   0.6218  10.7863
 SG6  C3    C  CH1   0   0.009  17.3252   1.6251  11.3128
 SG6  C4    C  CH1   0  -0.051  17.2432   1.7112  12.8355
 SG6  C5    C  CH1   0  -0.006  17.4133   0.3081  13.4063
 SG6  O1    O  OH1   0  -0.664  17.6330  -1.3755  11.1422
 SG6  O2    O  OH1   0  -0.671  16.4832   0.3664   9.4142
 SG6  O3    O  OH1   0  -0.661  17.0727   2.8549  10.6856
 SG6  O4    O  O2    0  -0.458  15.9629   2.2389  13.1676
 SG6  C4B   C  CH3   0  -0.774  14.4164   3.5601  14.3095
 SG6  C4C   C  C     0   0.573  15.8541   3.2062  14.0783
 SG6  O4D   O  O     0  -0.444  16.7920   3.7146  14.6354
 SG6  C6    C  CH2   0  -0.212  17.4151   0.2036  14.9126
 SG6  O6    O  OC2   0  -0.581  16.1551   0.6516  15.4390
 SG6  S5C   S  S     0   1.584  15.8755   0.4614  16.9968
 SG6  O5D   O  OS    0  -0.626  14.6677   1.2202  17.2157
 SG6  O5E   O  OS    0  -0.649  17.0620   0.7584  17.7666
 SG6  N5F   N  NC2   0  -0.899  15.6558  -1.1628  17.0682
 SG6  H1    H  HCH1  0   0.232  15.5784  -1.3527  11.2808
 SG6  H2    H  HCH1  0   0.235  15.2942   0.9995  10.9873
 SG6  H3    H  HCH1  0   0.236  18.3322   1.2578  11.0713
 SG6  H4    H  HCH1  0   0.278  18.0413   2.3550  13.2141
 SG6  H5    H  HCH1  0   0.261  18.4216  -0.0215  13.1188
 SG6  HO1   H  HOH1  0   0.454  17.8341  -1.1564  10.2237
 SG6  HO2   H  HOH1  0   0.458  16.5389   1.2088   8.9495
 SG6  HO3   H  HOH1  0   0.460  17.8660   3.3985  10.7312
 SG6  H4B   H  HCH3  0   0.259  14.3366   4.4143  14.9757
 SG6  H4BA  H  HCH3  0   0.267  13.9148   3.7878  13.3694
 SG6  H4BB  H  HCH3  0   0.271  13.8962   2.7131  14.7584
 SG6  H61   H  HCH2  0   0.270  17.5914  -0.8356  15.2011
 SG6  H62   H  HCH2  0   0.266  18.2254   0.8193  15.3067
 SG6  HN5F  H  HNC2  0   0.427  15.8332  -1.5403  17.9930
 SG6  HN5A  H  HNC2  0   0.422  14.7542  -1.4663  16.7147

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
 SG6  C1   O5    single  1.394  0.020  1.394
 SG6  C1   C2    single  1.535  0.020  1.535
 SG6  C1   O1    single  1.396  0.020  1.396
 SG6  O5   C5    single  1.413  0.020  1.413
 SG6  C2   C3    single  1.524  0.020  1.524
 SG6  C2   O2    single  1.407  0.020  1.407
 SG6  C3   C4    single  1.527  0.020  1.527
 SG6  C3   O3    single  1.403  0.020  1.403
 SG6  C4   C5    single  1.524  0.020  1.524
 SG6  C4   O4    single  1.424  0.020  1.424
 SG6  C5   C6    single  1.510  0.020  1.510
 SG6  O4   C4C   single  1.333  0.020  1.333
 SG6  C4B  C4C   single  1.499  0.020  1.499
 SG6  C4C  O4D   double  1.204  0.020  1.204
 SG6  C6   O6    single  1.437  0.020  1.437
 SG6  O6   S5C   single  1.594  0.020  1.594
 SG6  S5C  O5D   deloc   1.443  0.020  1.443
 SG6  S5C  O5E   deloc   1.445  0.020  1.445
 SG6  S5C  N5F   single  1.640  0.020  1.640
 SG6  C1   H1    single  0.970  0.020  1.090
 SG6  C2   H2    single  0.970  0.020  1.090
 SG6  C3   H3    single  0.970  0.020  1.090
 SG6  C4   H4    single  0.970  0.020  1.090
 SG6  C5   H5    single  0.970  0.020  1.090
 SG6  O1   HO1   single  0.850  0.020  0.980
 SG6  O2   HO2   single  0.850  0.020  0.980
 SG6  O3   HO3   single  0.850  0.020  0.980
 SG6  C4B  H4B   single  0.970  0.020  1.090
 SG6  C4B  H4BA  single  0.970  0.020  1.090
 SG6  C4B  H4BB  single  0.970  0.020  1.090
 SG6  C6   H61   single  0.970  0.020  1.090
 SG6  C6   H62   single  0.970  0.020  1.090
 SG6  N5F  HN5F  single  0.890  0.020  1.040
 SG6  N5F  HN5A  single  0.890  0.020  1.040

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
 SG6  H1    C1   O1    110.77  3.000
 SG6  H1    C1   C2    109.28  3.000
 SG6  O1    C1   C2    111.52  3.000
 SG6  H1    C1   O5    104.90  3.000
 SG6  O1    C1   O5    108.89  3.000
 SG6  C2    C1   O5    111.30  3.000
 SG6  C5    O5   C1    115.08  3.000
 SG6  H2    C2   O2    110.93  3.000
 SG6  H2    C2   C3    109.05  3.000
 SG6  O2    C2   C3    111.84  3.000
 SG6  H2    C2   C1    107.68  3.000
 SG6  O2    C2   C1    106.58  3.000
 SG6  C3    C2   C1    110.67  3.000
 SG6  H3    C3   O3    111.07  3.000
 SG6  H3    C3   C4    106.69  3.000
 SG6  O3    C3   C4    112.74  3.000
 SG6  H3    C3   C2    108.48  3.000
 SG6  O3    C3   C2    107.58  3.000
 SG6  C4    C3   C2    110.22  3.000
 SG6  H4    C4   O4    110.95  3.000
 SG6  H4    C4   C5    109.33  3.000
 SG6  O4    C4   C5    110.74  3.000
 SG6  H4    C4   C3    109.84  3.000
 SG6  O4    C4   C3    107.56  3.000
 SG6  C5    C4   C3    108.39  3.000
 SG6  H5    C5   C6    103.84  3.000
 SG6  H5    C5   C4    106.29  3.000
 SG6  C6    C5   C4    115.94  3.000
 SG6  H5    C5   O5    110.88  3.000
 SG6  C6    C5   O5    108.81  3.000
 SG6  C4    C5   O5    110.82  3.000
 SG6  HO1   O1   C1    108.55  3.000
 SG6  HO2   O2   C2    108.59  3.000
 SG6  HO3   O3   C3    108.99  3.000
 SG6  C4C   O4   C4    120.11  3.000
 SG6  H4BB  C4B  H4BA  107.33  3.000
 SG6  H4BB  C4B  H4B   108.86  3.000
 SG6  H4BA  C4B  H4B   109.33  3.000
 SG6  H4BB  C4B  C4C   109.73  3.000
 SG6  H4BA  C4B  C4C   110.97  3.000
 SG6  H4B   C4B  C4C   110.54  3.000
 SG6  O4D   C4C  C4B   125.20  3.000
 SG6  O4D   C4C  O4    124.00  3.000
 SG6  C4B   C4C  O4    110.80  3.000
 SG6  H62   C6   H61   108.74  3.000
 SG6  H62   C6   O6    110.05  3.000
 SG6  H61   C6   O6    109.95  3.000
 SG6  H62   C6   C5    108.79  3.000
 SG6  H61   C6   C5    109.23  3.000
 SG6  O6    C6   C5    110.05  3.000
 SG6  S5C   O6   C6    118.33  3.000
 SG6  N5F   S5C  O5E   106.87  3.000
 SG6  N5F   S5C  O5D   113.70  3.000
 SG6  O5E   S5C  O5D   119.88  3.000
 SG6  N5F   S5C  O6    100.61  3.000
 SG6  O5E   S5C  O6    110.61  3.000
 SG6  O5D   S5C  O6    103.43  3.000
 SG6  HN5A  N5F  HN5F  111.20  3.000
 SG6  HN5A  N5F  S5C   113.57  3.000
 SG6  HN5F  N5F  S5C   112.63  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
 SG6  Var_01  C4B   C4C  O4   C4   -177.45  30.0  3
 SG6  Var_02  O5D   S5C  O6   C6    169.95  30.0  3
 SG6  Var_03  H4B   C4B  C4C  O4   -174.31  30.0  3
 SG6  Var_04  HN5F  N5F  S5C  O6    156.77  30.0  3
 SG6  Var_05  H61   C6   O6   S5C    52.38  30.0  1

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
 SG6  chir_01  C1  O5  C2  O1  negativ
 SG6  chir_02  C2  O2  C1  C3  negativ
 SG6  chir_03  C3  O3  C2  C4  positiv
 SG6  chir_04  C4  O4  C5  C3  negativ
 SG6  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
 SG6  plan-1  O4   0.020
 SG6  plan-1  C4B  0.020
 SG6  plan-1  C4C  0.020
 SG6  plan-1  O4D  0.020

