# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 18:55:29 2021
#   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  49  27  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.025  47.1490  16.5006  56.1549
 T6S  C02  C  CH1   0  -0.013  45.6617  16.2674  56.4521
 T6S  C03  C  CH1   0  -0.007  44.8439  17.4505  55.9422
 T6S  C04  C  CH1   0   0.010  45.1547  17.6922  54.4707
 T6S  C05  C  CH1   0   0.248  46.6566  17.8710  54.2812
 T6S  C09  C  CH2   0  -0.205  47.9520  15.2694  56.4947
 T6S  C12  C  CH1   0  -0.013  47.1664  21.4149  53.3900
 T6S  C14  C  CH1   0   0.251  48.2438  19.6158  54.5165
 T6S  C15  C  CH1   0  -0.007  48.7344  20.5344  55.6294
 T6S  C16  C  CH1   0  -0.029  47.7810  21.7161  55.7866
 T6S  C17  C  CH1   0   0.035  47.6255  22.4219  54.4442
 T6S  C20  C  CH2   0  -0.184  47.0522  21.9925  51.9965
 T6S  O06  O  O2    0  -0.498  47.3417  16.7554  54.7747
 T6S  O07  O  OH1   0  -0.662  44.5074  18.8226  53.9532
 T6S  O08  O  OH1   0  -0.671  45.4389  16.1405  57.8382
 T6S  O10  O  OH1   0  -0.672  43.4621  17.2062  56.0473
 T6S  O11  O  OC2   0  -0.571  49.3461  15.5956  56.2935
 T6S  O13  O  O2    0  -0.500  48.0834  20.3290  53.3282
 T6S  O18  O  OH1   0  -0.679  48.2811  22.6563  56.7173
 T6S  O19  O  OH1   0  -0.661  48.8658  19.7775  56.8056
 T6S  O21  O  OH1   0  -0.673  48.2881  22.5333  51.5959
 T6S  O22  O  O2    0  -0.501  47.0408  19.0394  54.9364
 T6S  O23  O  OH1   0  -0.676  46.6644  23.4470  54.5032
 T6S  O25  O  OS    0  -0.706  50.3421  14.7221  58.3935
 T6S  O26  O  OS    0  -0.636  50.0654  13.2314  56.5432
 T6S  O27  O  OS    0  -0.620  51.6939  15.1286  56.3441
 T6S  S24  S  S     0   1.665  50.4489  14.5899  56.8170
 T6S  H1   H  HCH1  0   0.257  47.5087  17.3420  56.7607
 T6S  H2   H  HCH1  0   0.234  45.3313  15.3668  55.9152
 T6S  H3   H  HCH1  0   0.224  45.1268  18.3441  56.5177
 T6S  H4   H  HCH1  0   0.225  44.8734  16.7874  53.9103
 T6S  H5   H  HCH1  0   0.255  46.8978  17.9131  53.2132
 T6S  H6   H  HCH2  0   0.262  47.7764  14.9943  57.5360
 T6S  H7   H  HCH2  0   0.265  47.6775  14.4323  55.8499
 T6S  H8   H  HCH1  0   0.238  46.1667  21.0525  53.6640
 T6S  H9   H  HCH1  0   0.249  48.9963  18.8471  54.3060
 T6S  H10  H  HCH1  0   0.226  49.7104  20.9239  55.3056
 T6S  H11  H  HCH1  0   0.226  46.7965  21.3480  56.1044
 T6S  H12  H  HCH1  0   0.211  48.6075  22.8218  54.1498
 T6S  H13  H  HCH2  0   0.211  46.2562  22.7446  52.0049
 T6S  H14  H  HCH2  0   0.212  46.7215  21.1913  51.3215
 T6S  H15  H  HOH1  0   0.454  43.5578  18.6813  54.0239
 T6S  H16  H  HOH1  0   0.465  45.3578  15.2098  58.0623
 T6S  H17  H  HOH1  0   0.455  43.2284  17.1887  56.9808
 T6S  H18  H  HOH1  0   0.460  47.9472  22.4373  57.5914
 T6S  H19  H  HOH1  0   0.454  49.4354  20.2600  57.4120
 T6S  H20  H  HOH1  0   0.458  48.1583  22.9880  50.7595
 T6S  H21  H  HOH1  0   0.451  46.9375  24.0681  55.1866
 T6S  H22  H  H     0   0.512  50.6854  15.5696  58.7259

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  1.423  0.020  1.423
 T6S  C12  C17  single  1.529  0.020  1.529
 T6S  O13  C14  single  1.395  0.020  1.395
 T6S  O23  C17  single  1.406  0.020  1.406
 T6S  C17  C16  single  1.525  0.020  1.525
 T6S  C05  C04  single  1.524  0.020  1.524
 T6S  C05  O06  single  1.399  0.020  1.399
 T6S  C05  O22  single  1.394  0.020  1.394
 T6S  O07  C04  single  1.402  0.020  1.402
 T6S  C04  C03  single  1.523  0.020  1.523
 T6S  O06  C01  single  1.417  0.020  1.417
 T6S  C14  O22  single  1.399  0.020  1.399
 T6S  C14  C15  single  1.524  0.020  1.524
 T6S  O27  S24  double  1.437  0.020  1.437
 T6S  C16  C15  single  1.526  0.020  1.526
 T6S  C16  O18  single  1.414  0.020  1.414
 T6S  O26  S24  double  1.438  0.020  1.438
 T6S  C15  O19  single  1.405  0.020  1.405
 T6S  C03  O10  single  1.407  0.020  1.407
 T6S  C03  C02  single  1.526  0.020  1.526
 T6S  C01  C02  single  1.535  0.020  1.535
 T6S  C01  C09  single  1.509  0.020  1.509
 T6S  C02  O08  single  1.410  0.020  1.410
 T6S  S24  O11  single  1.582  0.020  1.582
 T6S  S24  O25  single  1.586  0.020  1.586
 T6S  O11  C09  single  1.446  0.020  1.446
 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
 T6S  O25  H22  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  110.81  3.000
 T6S  H1   C01  C09  109.08  3.000
 T6S  O06  C01  C09  107.09  3.000
 T6S  H1   C01  C02  109.10  3.000
 T6S  C09  C01  C02  110.38  3.000
 T6S  O06  C01  C02  110.35  3.000
 T6S  H2   C02  O08  111.04  3.000
 T6S  H2   C02  C03  108.12  3.000
 T6S  O08  C02  C03  108.28  3.000
 T6S  H2   C02  C01  108.74  3.000
 T6S  O08  C02  C01  110.94  3.000
 T6S  C03  C02  C01  109.69  3.000
 T6S  H3   C03  O10  110.77  3.000
 T6S  H3   C03  C04  108.91  3.000
 T6S  O10  C03  C04  107.46  3.000
 T6S  H3   C03  C02  108.50  3.000
 T6S  O10  C03  C02  111.51  3.000
 T6S  C04  C03  C02  109.66  3.000
 T6S  H4   C04  O07  110.91  3.000
 T6S  H4   C04  C05  106.55  3.000
 T6S  O07  C04  C05  108.34  3.000
 T6S  H4   C04  C03  108.01  3.000
 T6S  O07  C04  C03  112.98  3.000
 T6S  C05  C04  C03  109.86  3.000
 T6S  H5   C05  O22  111.43  3.000
 T6S  H5   C05  O06  105.47  3.000
 T6S  O22  C05  O06  111.58  3.000
 T6S  H5   C05  C04  110.03  3.000
 T6S  O22  C05  C04  108.15  3.000
 T6S  O06  C05  C04  110.19  3.000
 T6S  H7   C09  H6   109.26  3.000
 T6S  H7   C09  O11  109.46  3.000
 T6S  H6   C09  O11  110.17  3.000
 T6S  H7   C09  C01  111.03  3.000
 T6S  H6   C09  C01  109.58  3.000
 T6S  O11  C09  C01  107.32  3.000
 T6S  H8   C12  O13  110.23  3.000
 T6S  H8   C12  C20  106.69  3.000
 T6S  O13  C12  C20  107.46  3.000
 T6S  H8   C12  C17  108.59  3.000
 T6S  O13  C12  C17  109.83  3.000
 T6S  C20  C12  C17  113.98  3.000
 T6S  H9   C14  O22  111.05  3.000
 T6S  H9   C14  O13  105.89  3.000
 T6S  O22  C14  O13  111.56  3.000
 T6S  H9   C14  C15  109.99  3.000
 T6S  O22  C14  C15  107.82  3.000
 T6S  O13  C14  C15  110.54  3.000
 T6S  H10  C15  O19  110.75  3.000
 T6S  H10  C15  C16  108.09  3.000
 T6S  O19  C15  C16  112.91  3.000
 T6S  H10  C15  C14  106.51  3.000
 T6S  O19  C15  C14  108.46  3.000
 T6S  C16  C15  C14  109.92  3.000
 T6S  H11  C16  O18  110.45  3.000
 T6S  H11  C16  C17  108.58  3.000
 T6S  O18  C16  C17  107.92  3.000
 T6S  H11  C16  C15  109.29  3.000
 T6S  O18  C16  C15  111.20  3.000
 T6S  C17  C16  C15  109.36  3.000
 T6S  H12  C17  O23  110.87  3.000
 T6S  H12  C17  C16  108.23  3.000
 T6S  O23  C17  C16  111.73  3.000
 T6S  H12  C17  C12  108.84  3.000
 T6S  C16  C17  C12  109.44  3.000
 T6S  O23  C17  C12  107.69  3.000
 T6S  H14  C20  H13  106.66  3.000
 T6S  H14  C20  O21  111.70  3.000
 T6S  H13  C20  O21  112.13  3.000
 T6S  H14  C20  C12  108.07  3.000
 T6S  H13  C20  C12  108.06  3.000
 T6S  O21  C20  C12  110.04  3.000
 T6S  C05  O06  C01  114.86  3.000
 T6S  H15  O07  C04  108.07  3.000
 T6S  H16  O08  C02  109.26  3.000
 T6S  H17  O10  C03  108.30  3.000
 T6S  S24  O11  C09  118.87  3.000
 T6S  C14  O13  C12  115.29  3.000
 T6S  H18  O18  C16  108.92  3.000
 T6S  H19  O19  C15  108.24  3.000
 T6S  H20  O21  C20  108.12  3.000
 T6S  C14  O22  C05  116.20  3.000
 T6S  H21  O23  C17  107.82  3.000
 T6S  H22  O25  S24  112.87  3.000
 T6S  O27  S24  O26  121.52  3.000
 T6S  O26  S24  O25  104.48  3.000
 T6S  O27  S24  O25  110.75  3.000
 T6S  O25  S24  O11  103.25  3.000
 T6S  O26  S24  O11  110.60  3.000
 T6S  O27  S24  O11  104.89  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  174.20  30.0  1
 T6S  Var_02  H6   C09  O11  S24   49.81  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

