# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:58:26 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[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
 T6S  T6S  'alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside'  ligand  48  27  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T6S
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
 T6S  C01  C  CH1    0  -0.033  47.0336  16.4881  56.1066
 T6S  C02  C  CH1    0  -0.000  45.5856  16.1373  56.4535
 T6S  C03  C  CH1    0  -0.002  44.6943  17.3306  56.1229
 T6S  C04  C  CH1    0  -0.000  44.8908  17.7459  54.6690
 T6S  C05  C  CH1    0   0.258  46.3706  17.9615  54.3664
 T6S  C09  C  CH2    0  -0.175  47.9855  15.3352  56.3268
 T6S  C12  C  CH1    0  -0.010  47.3840  21.3307  53.3137
 T6S  C14  C  CH1    0   0.261  48.0873  19.5530  54.7409
 T6S  C15  C  CH1    0  -0.019  48.5157  20.5332  55.8290
 T6S  C16  C  CH1    0  -0.023  47.7069  21.8238  55.7296
 T6S  C17  C  CH1    0   0.041  47.8328  22.3894  54.3208
 T6S  C20  C  CH2    0  -0.183  47.5164  21.7569  51.8677
 T6S  O06  O  O2     0  -0.498  47.1111  16.8381  54.7314
 T6S  O07  O  OH1    0  -0.663  44.1961  18.9192  54.3401
 T6S  O08  O  OH1    0  -0.668  45.4283  15.8589  57.8270
 T6S  O10  O  OH1    0  -0.669  43.3299  17.0279  56.2890
 T6S  O11  O  OC2    0  -0.613  49.2926  15.7857  56.0097
 T6S  O13  O  O2     0  -0.500  48.1546  20.1482  53.4817
 T6S  O18  O  OH1    0  -0.673  48.1847  22.8032  56.6274
 T6S  O19  O  OH1    0  -0.662  48.3757  19.9078  57.0806
 T6S  O21  O  OH1    0  -0.667  48.8489  22.1134  51.5909
 T6S  O22  O  O2     0  -0.512  46.7933  19.1107  55.0439
 T6S  O23  O  OH1    0  -0.672  47.0281  23.5269  54.1387
 T6S  O25  O  OS    -1  -0.740  50.4015  15.3463  58.1828
 T6S  O26  O  OS     0  -0.740  50.4020  13.6122  56.4502
 T6S  O27  O  OS     0  -0.728  51.6805  15.6956  56.1054
 T6S  S24  S  S      0   1.566  50.5530  15.0371  56.7585
 T6S  H1   H  HCH1   0   0.235  47.3557  17.3252  56.7400
 T6S  H2   H  HCH1   0   0.224  45.2717  15.2820  55.8372
 T6S  H3   H  HCH1   0   0.214  44.9894  18.1665  56.7756
 T6S  H4   H  HCH1   0   0.225  44.5684  16.9058  54.0346
 T6S  H5   H  HCH1   0   0.247  46.5161  18.0677  53.2853
 T6S  H6   H  HCH2   0   0.225  47.9121  15.0209  57.3721
 T6S  H7   H  HCH2   0   0.221  47.7073  14.4835  55.6966
 T6S  H8   H  HCH1   0   0.229  46.3181  21.1206  53.4816
 T6S  H9   H  HCH1   0   0.244  48.7885  18.7122  54.7053
 T6S  H10  H  HCH1   0   0.232  49.5688  20.7753  55.6289
 T6S  H11  H  HCH1   0   0.219  46.6471  21.6056  55.9244
 T6S  H12  H  HCH1   0   0.209  48.8927  22.6240  54.1402
 T6S  H13  H  HCH2   0   0.209  46.8211  22.5851  51.6930
 T6S  H14  H  HCH2   0   0.212  47.1779  20.9247  51.2355
 T6S  H15  H  HOH1   0   0.453  43.2538  18.7418  54.4227
 T6S  H16  H  HOH1   0   0.460  45.5385  14.9155  57.9739
 T6S  H17  H  HOH1   0   0.451  43.1728  16.8515  57.2223
 T6S  H18  H  HOH1   0   0.455  47.7991  22.6452  57.4939
 T6S  H19  H  HOH1   0   0.457  49.0295  20.2746  57.6822
 T6S  H20  H  HOH1   0   0.456  48.8877  22.4556  50.6936
 T6S  H21  H  HOH1   0   0.449  47.2514  24.1597  54.8296

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
 T6S  O21  C20  single  1.407  0.020  1.407
 T6S  C20  C12  single  1.513  0.020  1.513
 T6S  C12  O13  single  1.421  0.020  1.421
 T6S  C12  C17  single  1.528  0.020  1.528
 T6S  O13  C14  single  1.394  0.020  1.394
 T6S  O23  C17  single  1.405  0.020  1.405
 T6S  C17  C16  single  1.523  0.020  1.523
 T6S  C05  C04  single  1.526  0.020  1.526
 T6S  C05  O06  single  1.394  0.020  1.394
 T6S  C05  O22  single  1.399  0.020  1.399
 T6S  O07  C04  single  1.403  0.020  1.403
 T6S  C04  C03  single  1.525  0.020  1.525
 T6S  O06  C01  single  1.421  0.020  1.421
 T6S  C14  O22  single  1.401  0.020  1.401
 T6S  C14  C15  single  1.526  0.020  1.526
 T6S  O27  S24  deloc   1.460  0.020  1.460
 T6S  C16  C15  single  1.526  0.020  1.526
 T6S  C16  O18  single  1.412  0.020  1.412
 T6S  O26  S24  deloc   1.466  0.020  1.466
 T6S  C15  O19  single  1.406  0.020  1.406
 T6S  C03  O10  single  1.407  0.020  1.407
 T6S  C03  C02  single  1.526  0.020  1.526
 T6S  C01  C02  single  1.530  0.020  1.530
 T6S  C01  C09  single  1.511  0.020  1.511
 T6S  C02  O08  single  1.410  0.020  1.410
 T6S  S24  O11  single  1.646  0.020  1.646
 T6S  S24  O25  deloc   1.465  0.020  1.465
 T6S  O11  C09  single  1.419  0.020  1.419
 T6S  C01  H1   single  0.970  0.020  1.090
 T6S  C02  H2   single  0.970  0.020  1.090
 T6S  C03  H3   single  0.970  0.020  1.090
 T6S  C04  H4   single  0.970  0.020  1.090
 T6S  C05  H5   single  0.970  0.020  1.090
 T6S  C09  H6   single  0.970  0.020  1.090
 T6S  C09  H7   single  0.970  0.020  1.090
 T6S  C12  H8   single  0.970  0.020  1.090
 T6S  C14  H9   single  0.970  0.020  1.090
 T6S  C15  H10  single  0.970  0.020  1.090
 T6S  C16  H11  single  0.970  0.020  1.090
 T6S  C17  H12  single  0.970  0.020  1.090
 T6S  C20  H13  single  0.970  0.020  1.090
 T6S  C20  H14  single  0.970  0.020  1.090
 T6S  O07  H15  single  0.850  0.020  0.980
 T6S  O08  H16  single  0.850  0.020  0.980
 T6S  O10  H17  single  0.850  0.020  0.980
 T6S  O18  H18  single  0.850  0.020  0.980
 T6S  O19  H19  single  0.850  0.020  0.980
 T6S  O21  H20  single  0.850  0.020  0.980
 T6S  O23  H21  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
 T6S  H1   C01  O06  110.76  3.000
 T6S  H1   C01  C09  108.23  3.000
 T6S  O06  C01  C09  107.12  3.000
 T6S  H1   C01  C02  108.77  3.000
 T6S  C09  C01  C02  112.84  3.000
 T6S  O06  C01  C02  109.12  3.000
 T6S  H2   C02  O08  111.12  3.000
 T6S  H2   C02  C03  108.67  3.000
 T6S  O08  C02  C03  107.47  3.000
 T6S  H2   C02  C01  108.75  3.000
 T6S  O08  C02  C01  111.82  3.000
 T6S  C03  C02  C01  108.93  3.000
 T6S  H3   C03  O10  110.68  3.000
 T6S  H3   C03  C04  108.91  3.000
 T6S  O10  C03  C04  107.22  3.000
 T6S  H3   C03  C02  107.99  3.000
 T6S  O10  C03  C02  111.87  3.000
 T6S  C04  C03  C02  110.14  3.000
 T6S  H4   C04  O07  110.99  3.000
 T6S  H4   C04  C05  106.11  3.000
 T6S  O07  C04  C05  108.40  3.000
 T6S  H4   C04  C03  107.69  3.000
 T6S  O07  C04  C03  112.81  3.000
 T6S  C05  C04  C03  110.64  3.000
 T6S  H5   C05  O22  110.97  3.000
 T6S  H5   C05  O06  105.42  3.000
 T6S  O22  C05  O06  112.00  3.000
 T6S  H5   C05  C04  109.76  3.000
 T6S  O22  C05  C04  108.24  3.000
 T6S  O06  C05  C04  110.45  3.000
 T6S  H7   C09  H6   108.02  3.000
 T6S  H7   C09  O11  110.63  3.000
 T6S  H6   C09  O11  111.51  3.000
 T6S  H7   C09  C01  110.45  3.000
 T6S  H6   C09  C01  108.43  3.000
 T6S  O11  C09  C01  107.79  3.000
 T6S  H8   C12  O13  110.40  3.000
 T6S  H8   C12  C20  106.54  3.000
 T6S  O13  C12  C20  107.44  3.000
 T6S  H8   C12  C17  108.45  3.000
 T6S  O13  C12  C17  109.83  3.000
 T6S  C20  C12  C17  114.13  3.000
 T6S  H9   C14  O22  110.86  3.000
 T6S  H9   C14  O13  105.51  3.000
 T6S  O22  C14  O13  112.00  3.000
 T6S  H9   C14  C15  109.67  3.000
 T6S  O22  C14  C15  107.93  3.000
 T6S  O13  C14  C15  110.87  3.000
 T6S  H10  C15  O19  110.82  3.000
 T6S  H10  C15  C16  108.04  3.000
 T6S  O19  C15  C16  112.41  3.000
 T6S  H10  C15  C14  106.30  3.000
 T6S  O19  C15  C14  108.73  3.000
 T6S  C16  C15  C14  110.37  3.000
 T6S  H11  C16  O18  110.56  3.000
 T6S  H11  C16  C17  108.50  3.000
 T6S  O18  C16  C17  107.61  3.000
 T6S  H11  C16  C15  109.36  3.000
 T6S  O18  C16  C15  111.46  3.000
 T6S  C17  C16  C15  109.29  3.000
 T6S  H12  C17  O23  110.96  3.000
 T6S  H12  C17  C16  108.09  3.000
 T6S  O23  C17  C16  111.91  3.000
 T6S  H12  C17  C12  108.80  3.000
 T6S  C16  C17  C12  109.14  3.000
 T6S  O23  C17  C12  107.89  3.000
 T6S  H14  C20  H13  106.59  3.000
 T6S  H14  C20  O21  111.76  3.000
 T6S  H13  C20  O21  112.22  3.000
 T6S  H14  C20  C12  108.03  3.000
 T6S  H13  C20  C12  108.04  3.000
 T6S  O21  C20  C12  110.02  3.000
 T6S  C05  O06  C01  115.01  3.000
 T6S  H15  O07  C04  108.09  3.000
 T6S  H16  O08  C02  109.26  3.000
 T6S  H17  O10  C03  108.18  3.000
 T6S  S24  O11  C09  117.35  3.000
 T6S  C14  O13  C12  115.83  3.000
 T6S  H18  O18  C16  108.86  3.000
 T6S  H19  O19  C15  108.64  3.000
 T6S  H20  O21  C20  108.18  3.000
 T6S  C14  O22  C05  115.70  3.000
 T6S  H21  O23  C17  107.83  3.000
 T6S  O27  S24  O26  115.09  3.000
 T6S  O26  S24  O25  113.51  3.000
 T6S  O27  S24  O25  114.80  3.000
 T6S  O25  S24  O11  105.49  3.000
 T6S  O26  S24  O11  105.52  3.000
 T6S  O27  S24  O11  100.53  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
 T6S  Var_01  O27  S24  O11  C09  175.86  30.0  2
 T6S  Var_02  H6   C09  O11  S24   34.33  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
 T6S  chir_01  C01  O06  C02  C09  negativ
 T6S  chir_02  C02  O08  C01  C03  positiv
 T6S  chir_03  C03  O10  C04  C02  positiv
 T6S  chir_04  C04  O07  C05  C03  negativ
 T6S  chir_05  C05  O06  O22  C04  positiv
 T6S  chir_06  C12  O13  C20  C17  positiv
 T6S  chir_07  C14  O13  O22  C15  positiv
 T6S  chir_08  C15  O19  C14  C16  negativ
 T6S  chir_09  C16  O18  C15  C17  positiv
 T6S  chir_10  C17  O23  C12  C16  positiv

