# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:26:31 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 3,4-di-O-sulfo-alpha-D-altropyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=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
 TUG  TUG  3,4-di-O-sulfo-alpha-D-altropyranose  D-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_TUG
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
 TUG  O6   O  OH1   0  -0.664  15.7951  34.4221  26.7423
 TUG  C6   C  CH2   0  -0.180  14.6072  35.0823  27.1072
 TUG  C5   C  CH1   0  -0.034  14.7099  36.5819  26.8805
 TUG  C4   C  CH1   0  -0.049  15.1048  36.9490  25.4491
 TUG  O4   O  OC2   0  -0.580  14.7347  38.3306  25.2252
 TUG  C3   C  CH1   0  -0.038  16.6076  36.8730  25.2316
 TUG  O3   O  OC2   0  -0.574  16.9437  37.4924  23.9757
 TUG  C2   C  CH1   0  -0.009  17.3766  37.6140  26.3093
 TUG  O2   O  OH1   0  -0.657  18.7348  37.3443  26.1062
 TUG  O5   O  O2    0  -0.492  15.5076  37.2761  27.8121
 TUG  C1   C  CH1   0   0.259  16.9095  37.1359  27.6877
 TUG  O31  O  OS    0  -0.632  16.1407  35.5673  22.6212
 TUG  S3   S  S     0   1.659  17.1469  36.5929  22.6850
 TUG  O33  O  OS    0  -0.699  18.4859  35.8109  23.0048
 TUG  O32  O  OS    0  -0.612  17.3384  37.5300  21.6150
 TUG  S4   S  S     0   1.660  13.5433  38.6851  24.2456
 TUG  O41  O  OS    0  -0.629  12.3969  37.8551  24.5177
 TUG  O42  O  OS    0  -0.610  13.4568  40.1154  24.2973
 TUG  O43  O  OS    0  -0.706  14.1747  38.2676  22.8506
 TUG  H61  H  HCH2  0   0.233  14.3559  34.9214  28.1622
 TUG  H62  H  HCH2  0   0.225  13.7532  34.7275  26.5171
 TUG  H5   H  HCH1  0   0.290  13.6943  36.9560  27.0385
 TUG  H4   H  HCH1  0   0.304  14.5884  36.2910  24.7455
 TUG  H3   H  HCH1  0   0.304  16.9012  35.8201  25.2404
 TUG  H2   H  HCH1  0   0.245  17.1602  38.6896  26.2349
 TUG  HO2  H  HOH1  0   0.461  19.2509  37.9326  26.6667
 TUG  H1   H  HCH1  0   0.214  17.2062  36.0895  27.8342
 TUG  H33  H  H     0   0.512  19.2664  36.3915  23.0320
 TUG  H43  H  H     0   0.517  13.6020  37.6618  22.3507
 TUG  HO6  H  HOH1  0   0.469  15.6621  33.4737  26.8337
 TUG  O1   O  OH1   0  -0.657  17.4949  37.9587  28.6264
 TUG  HO1  H  HOH1  0   0.470  17.5629  37.4933  29.4665

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
 TUG  O31  S3   double  1.438  0.020  1.438
 TUG  O32  S3   double  1.435  0.020  1.435
 TUG  O42  S4   double  1.434  0.020  1.434
 TUG  S3   O33  single  1.583  0.020  1.583
 TUG  S3   O3   single  1.586  0.020  1.586
 TUG  S4   O4   single  1.583  0.020  1.583
 TUG  S4   O41  double  1.441  0.020  1.441
 TUG  S4   O43  single  1.587  0.020  1.587
 TUG  O3   C3   single  1.440  0.020  1.440
 TUG  O4   C4   single  1.448  0.020  1.448
 TUG  C3   C4   single  1.520  0.020  1.520
 TUG  C3   C2   single  1.517  0.020  1.517
 TUG  C4   C5   single  1.530  0.020  1.530
 TUG  O2   C2   single  1.400  0.020  1.400
 TUG  C2   C1   single  1.532  0.020  1.532
 TUG  C5   C6   single  1.520  0.020  1.520
 TUG  C5   O5   single  1.409  0.020  1.409
 TUG  C6   O6   single  1.407  0.020  1.407
 TUG  C1   O5   single  1.414  0.020  1.414
 TUG  C6   H61  single  0.970  0.020  1.090
 TUG  C6   H62  single  0.970  0.020  1.090
 TUG  C5   H5   single  0.970  0.020  1.090
 TUG  C4   H4   single  0.970  0.020  1.090
 TUG  C3   H3   single  0.970  0.020  1.090
 TUG  C2   H2   single  0.970  0.020  1.090
 TUG  O2   HO2  single  0.850  0.020  0.980
 TUG  C1   H1   single  0.970  0.020  1.090
 TUG  O33  H33  single  0.850  0.020  0.980
 TUG  O43  H43  single  0.850  0.020  0.980
 TUG  O6   HO6  single  0.850  0.020  0.980
 TUG  C1   O1   single  1.379  0.020  1.379
 TUG  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
 TUG  HO6  O6   C6   108.73  3.000
 TUG  H62  C6   H61  106.97  3.000
 TUG  H62  C6   C5   106.95  3.000
 TUG  H61  C6   C5   107.68  3.000
 TUG  H62  C6   O6   111.47  3.000
 TUG  H61  C6   O6   111.97  3.000
 TUG  C5   C6   O6   111.54  3.000
 TUG  H5   C5   O5   105.17  3.000
 TUG  H5   C5   C4   107.02  3.000
 TUG  O5   C5   C4   110.75  3.000
 TUG  H5   C5   C6   104.66  3.000
 TUG  O5   C5   C6   115.19  3.000
 TUG  C4   C5   C6   113.19  3.000
 TUG  H4   C4   C3   110.17  3.000
 TUG  H4   C4   O4   110.75  3.000
 TUG  C3   C4   O4   106.15  3.000
 TUG  H4   C4   C5   109.63  3.000
 TUG  C3   C4   C5   112.15  3.000
 TUG  O4   C4   C5   107.92  3.000
 TUG  S4   O4   C4   120.12  3.000
 TUG  H3   C3   C2   109.18  3.000
 TUG  H3   C3   O3   111.02  3.000
 TUG  C2   C3   O3   106.93  3.000
 TUG  H3   C3   C4   108.21  3.000
 TUG  C2   C3   C4   112.02  3.000
 TUG  O3   C3   C4   109.51  3.000
 TUG  S3   O3   C3   119.71  3.000
 TUG  H2   C2   C1   107.83  3.000
 TUG  H2   C2   O2   111.70  3.000
 TUG  C1   C2   O2   111.49  3.000
 TUG  H2   C2   C3   109.27  3.000
 TUG  C1   C2   C3   109.40  3.000
 TUG  O2   C2   C3   107.14  3.000
 TUG  HO2  O2   C2   108.54  3.000
 TUG  C1   O5   C5   117.00  3.000
 TUG  O1   C1   H1   111.31  3.000
 TUG  O1   C1   O5   107.56  3.000
 TUG  H1   C1   O5   110.53  3.000
 TUG  O1   C1   C2   107.27  3.000
 TUG  H1   C1   C2   109.59  3.000
 TUG  O5   C1   C2   110.51  3.000
 TUG  O32  S3   O33  111.12  3.000
 TUG  O33  S3   O31  104.38  3.000
 TUG  O32  S3   O31  121.73  3.000
 TUG  O33  S3   O3   102.95  3.000
 TUG  O32  S3   O3   104.68  3.000
 TUG  O31  S3   O3   110.54  3.000
 TUG  H33  O33  S3   112.91  3.000
 TUG  O43  S4   O42  108.55  3.000
 TUG  O43  S4   O41  109.32  3.000
 TUG  O42  S4   O41  121.31  3.000
 TUG  O43  S4   O4   100.70  3.000
 TUG  O41  S4   O4   110.67  3.000
 TUG  O42  S4   O4   104.27  3.000
 TUG  H43  O43  S4   112.44  3.000
 TUG  HO1  O1   C1   109.61  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
 TUG  Var_01  O42  S4  O4  C4  178.93  30.0  2
 TUG  Var_02  O31  S3  O3  C3   41.93  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
 TUG  chir_01  C5  C4  C6  O5  negativ
 TUG  chir_02  C4  O4  C3  C5  negativ
 TUG  chir_03  C3  O3  C4  C2  positiv
 TUG  chir_04  C2  O2  C3  C1  negativ
 TUG  chir_05  C1  O5  O1  C2  positiv

