# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:12:22 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 2,3-di-O-sulfo-alpha-L-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@@H](O)[C@@H](O[S](O)(=O)=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
 TWD  TWD  2,3-di-O-sulfo-alpha-L-glucopyranose  L-saccharide  32  20  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TWD
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
 TWD  C6   C  CH2   0  -0.158  -58.6044  27.3235  -52.4739
 TWD  C5   C  CH1   0  -0.021  -57.9821  28.6438  -52.0718
 TWD  C1   C  CH1   0   0.249  -55.8221  29.5555  -51.6081
 TWD  C2   C  CH1   0  -0.049  -56.3039  30.0840  -50.2569
 TWD  C3   C  CH1   0  -0.041  -57.7854  30.3882  -50.3195
 TWD  C4   C  CH1   0   0.019  -58.5697  29.1529  -50.7502
 TWD  O6   O  OH1   0  -0.669  -58.1056  26.9559  -53.7365
 TWD  O5   O  O2    0  -0.495  -56.5861  28.4293  -51.9313
 TWD  O1   O  OH1   0  -0.655  -55.9281  30.5834  -52.5267
 TWD  O2   O  OC2   0  -0.588  -55.6319  31.3106  -49.9310
 TWD  O16  O  OS    0  -0.720  -55.2254  30.9847  -47.5059
 TWD  O17  O  OS    0  -0.613  -53.9841  32.6688  -48.8545
 TWD  O18  O  OS    0  -0.627  -53.5747  30.2048  -49.0587
 TWD  O3   O  OC2   0  -0.588  -58.2451  30.7510  -48.9970
 TWD  O22  O  OS    0  -0.653  -57.3932  32.5990  -47.6175
 TWD  O23  O  OS    0  -0.681  -59.8109  32.1585  -47.8022
 TWD  O24  O  OS    0  -0.605  -58.6683  33.0996  -49.7065
 TWD  O4   O  OH1   0  -0.658  -59.9178  29.4786  -50.9406
 TWD  S15  S  S     0   1.644  -54.4621  31.3150  -48.8430
 TWD  S21  S  S     0   1.687  -58.4431  32.2649  -48.5630
 TWD  H61  H  HCH2  0   0.217  -59.6917  27.4492  -52.4874
 TWD  H62  H  HCH2  0   0.199  -58.3742  26.5709  -51.7065
 TWD  H5   H  HCH1  0   0.243  -58.1823  29.3871  -52.8553
 TWD  H1   H  HCH1  0   0.261  -54.7948  29.1882  -51.5202
 TWD  HO6  H  HCH1  0   0.312  -56.1211  29.3165  -49.4982
 TWD  H3   H  HCH1  0   0.303  -57.9898  31.2021  -51.0203
 TWD  H4   H  HCH1  0   0.256  -58.4431  28.3710  -49.9894
 TWD  HO1  H  HOH1  0   0.474  -55.4290  30.3559  -53.3191
 TWD  HO4  H  HOH1  0   0.468  -60.4104  29.2601  -50.1449
 TWD  H18  H  H     0   0.506  -55.9660  31.6169  -47.3336
 TWD  H19  H  H     0   0.524  -59.7212  31.8520  -46.8823
 TWD  H6   H  HOH1  0   0.458  -58.5983  26.1879  -54.0386

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
 TWD  O6   C6   single  1.406  0.020  1.406
 TWD  O5   C5   single  1.419  0.020  1.419
 TWD  O5   C1   single  1.399  0.020  1.399
 TWD  O1   C1   single  1.383  0.020  1.383
 TWD  C5   C6   single  1.514  0.020  1.514
 TWD  C5   C4   single  1.533  0.020  1.533
 TWD  O4   C4   single  1.400  0.020  1.400
 TWD  C1   C2   single  1.529  0.020  1.529
 TWD  C4   C3   single  1.525  0.020  1.525
 TWD  C3   C2   single  1.514  0.020  1.514
 TWD  C3   O3   single  1.446  0.020  1.446
 TWD  C2   O2   single  1.436  0.020  1.436
 TWD  O18  S15  double  1.438  0.020  1.438
 TWD  O2   S15  single  1.598  0.020  1.598
 TWD  O24  S21  double  1.434  0.020  1.434
 TWD  O3   S21  single  1.587  0.020  1.587
 TWD  S15  O17  double  1.436  0.020  1.436
 TWD  S15  O16  single  1.575  0.020  1.575
 TWD  S21  O22  double  1.452  0.020  1.452
 TWD  S21  O23  single  1.569  0.020  1.569
 TWD  C6   H61  single  0.970  0.020  1.090
 TWD  C6   H62  single  0.970  0.020  1.090
 TWD  C5   H5   single  0.970  0.020  1.090
 TWD  C1   H1   single  0.970  0.020  1.090
 TWD  C2   HO6  single  0.970  0.020  1.090
 TWD  C3   H3   single  0.970  0.020  1.090
 TWD  C4   H4   single  0.970  0.020  1.090
 TWD  O1   HO1  single  0.850  0.020  0.980
 TWD  O4   HO4  single  0.850  0.020  0.980
 TWD  O16  H18  single  0.850  0.020  0.980
 TWD  O23  H19  single  0.850  0.020  0.980
 TWD  O6   H6   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
 TWD  H62  C6   H61  107.18  3.000
 TWD  H62  C6   O6   111.93  3.000
 TWD  H61  C6   O6   111.79  3.000
 TWD  H62  C6   C5   109.00  3.000
 TWD  H61  C6   C5   108.15  3.000
 TWD  O6   C6   C5   108.70  3.000
 TWD  H5   C5   O5   110.62  3.000
 TWD  H5   C5   C4   108.68  3.000
 TWD  O5   C5   C4   109.99  3.000
 TWD  H5   C5   C6   109.01  3.000
 TWD  C4   C5   C6   111.16  3.000
 TWD  O5   C5   C6   107.38  3.000
 TWD  H1   C1   O1   112.01  3.000
 TWD  H1   C1   O5   105.13  3.000
 TWD  O1   C1   O5   113.78  3.000
 TWD  H1   C1   C2   109.92  3.000
 TWD  O1   C1   C2   107.82  3.000
 TWD  O5   C1   C2   108.08  3.000
 TWD  HO6  C2   O2   111.31  3.000
 TWD  HO6  C2   C3   109.45  3.000
 TWD  O2   C2   C3   107.20  3.000
 TWD  HO6  C2   C1   108.52  3.000
 TWD  O2   C2   C1   110.39  3.000
 TWD  C3   C2   C1   109.96  3.000
 TWD  H3   C3   O3   109.87  3.000
 TWD  H3   C3   C4   109.01  3.000
 TWD  O3   C3   C4   107.33  3.000
 TWD  H3   C3   C2   111.05  3.000
 TWD  O3   C3   C2   108.89  3.000
 TWD  C4   C3   C2   110.62  3.000
 TWD  H4   C4   O4   111.77  3.000
 TWD  H4   C4   C3   108.76  3.000
 TWD  O4   C4   C3   110.19  3.000
 TWD  H4   C4   C5   108.45  3.000
 TWD  C3   C4   C5   108.37  3.000
 TWD  O4   C4   C5   109.21  3.000
 TWD  H6   O6   C6   108.01  3.000
 TWD  C1   O5   C5   116.00  3.000
 TWD  HO1  O1   C1   109.34  3.000
 TWD  S15  O2   C2   119.97  3.000
 TWD  H18  O16  S15  112.14  3.000
 TWD  S21  O3   C3   121.93  3.000
 TWD  H19  O23  S21  113.52  3.000
 TWD  HO4  O4   C4   109.16  3.000
 TWD  O18  S15  O17  121.43  3.000
 TWD  O17  S15  O16  111.46  3.000
 TWD  O18  S15  O16  105.34  3.000
 TWD  O16  S15  O2   102.87  3.000
 TWD  O17  S15  O2   103.95  3.000
 TWD  O18  S15  O2   110.35  3.000
 TWD  O24  S21  O23  106.82  3.000
 TWD  O23  S21  O22  109.29  3.000
 TWD  O24  S21  O22  119.94  3.000
 TWD  O23  S21  O3   100.17  3.000
 TWD  O22  S21  O3   107.90  3.000
 TWD  O24  S21  O3   110.90  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
 TWD  Var_01  O18  S15  O2  C2  44.58  30.0  3
 TWD  Var_02  O24  S21  O3  C3  24.39  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
 TWD  chir_01  C5  O5  C6  C4  negativ
 TWD  chir_02  C1  O1  O5  C2  positiv
 TWD  chir_03  C2  O2  C3  C1  negativ
 TWD  chir_04  C3  O3  C4  C2  positiv
 TWD  chir_05  C4  O4  C3  C5  positiv

