# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:33:31 2022
#   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  30  20  .  2023-02-15  2023-02-15
;
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  -0.661  15.7765  34.3693  26.4864
 TUG  C6   C  CH2    0  -0.177  14.5680  35.0561  26.7129
 TUG  C5   C  CH1    0  -0.046  14.7201  36.5597  26.5457
 TUG  C4   C  CH1    0  -0.001  15.2875  36.9822  25.1858
 TUG  O4   O  OC2    0  -0.631  14.9145  38.3201  24.8938
 TUG  C3   C  CH1    0  -0.004  16.8165  36.9426  25.1587
 TUG  O3   O  OC2    0  -0.617  17.3226  37.5654  23.9910
 TUG  C2   C  CH1    0  -0.014  17.4057  37.6644  26.3593
 TUG  O2   O  OH1    0  -0.662  18.7961  37.4703  26.3460
 TUG  O5   O  O2     0  -0.494  15.3873  37.2030  27.6147
 TUG  C1   C  CH1    0   0.258  16.7913  37.0969  27.6383
 TUG  O31  O  OS     0  -0.734  16.3460  36.0518  22.2797
 TUG  S3   S  S      0   1.564  17.6352  36.6274  22.6756
 TUG  O33  O  OS    -1  -0.739  18.6113  35.6328  23.1285
 TUG  O32  O  OS     0  -0.728  18.1617  37.6269  21.7508
 TUG  S4   S  S      0   1.563  13.5066  38.6547  24.1001
 TUG  O41  O  OS     0  -0.735  12.6214  39.1782  25.1423
 TUG  O42  O  OS     0  -0.728  13.9416  39.6544  23.1271
 TUG  O43  O  OS    -1  -0.734  13.0537  37.3876  23.5188
 TUG  H61  H  HCH2   0   0.216  14.1762  34.8649  27.7199
 TUG  H62  H  HCH2   0   0.210  13.7915  34.7380  26.0045
 TUG  H5   H  HCH1   0   0.261  13.6936  36.9357  26.5975
 TUG  H4   H  HCH1   0   0.260  14.9032  36.3071  24.4196
 TUG  H3   H  HCH1   0   0.250  17.1272  35.8940  25.2098
 TUG  H2   H  HCH1   0   0.217  17.1485  38.7333  26.3032
 TUG  HO2  H  HOH1   0   0.448  19.1700  37.9370  27.1006
 TUG  H1   H  HCH1   0   0.196  17.0962  36.0465  27.7491
 TUG  HO6  H  HOH1   0   0.460  15.6135  33.4260  26.5799
 TUG  O1   O  OH1    0  -0.661  17.2533  37.8603  28.6963
 TUG  HO1  H  HOH1   0   0.462  17.1991  37.3497  29.5108

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   deloc   1.466  0.020  1.466
 TUG  O32  S3   deloc   1.460  0.020  1.460
 TUG  O42  S4   deloc   1.461  0.020  1.461
 TUG  S3   O33  deloc   1.465  0.020  1.465
 TUG  S3   O3   single  1.645  0.020  1.645
 TUG  S4   O4   single  1.650  0.020  1.650
 TUG  S4   O41  deloc   1.464  0.020  1.464
 TUG  S4   O43  deloc   1.466  0.020  1.466
 TUG  O3   C3   single  1.417  0.020  1.417
 TUG  O4   C4   single  1.419  0.020  1.419
 TUG  C3   C4   single  1.530  0.020  1.530
 TUG  C3   C2   single  1.520  0.020  1.520
 TUG  C4   C5   single  1.533  0.020  1.533
 TUG  O2   C2   single  1.404  0.020  1.404
 TUG  C2   C1   single  1.528  0.020  1.528
 TUG  C5   C6   single  1.520  0.020  1.520
 TUG  C5   O5   single  1.415  0.020  1.415
 TUG  C6   O6   single  1.408  0.020  1.408
 TUG  C1   O5   single  1.408  0.020  1.408
 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  O6   HO6  single  0.850  0.020  0.980
 TUG  C1   O1   single  1.384  0.020  1.384
 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   108.50  3.000
 TUG  H62  C6  H61  106.80  3.000
 TUG  H62  C6  C5   106.64  3.000
 TUG  H61  C6  C5   107.99  3.000
 TUG  H62  C6  O6   111.21  3.000
 TUG  H61  C6  O6   111.65  3.000
 TUG  C5   C6  O6   112.26  3.000
 TUG  H5   C5  O5   104.50  3.000
 TUG  H5   C5  C4   107.12  3.000
 TUG  O5   C5  C4   111.74  3.000
 TUG  H5   C5  C6   103.93  3.000
 TUG  O5   C5  C6   114.44  3.000
 TUG  C4   C5  C6   114.02  3.000
 TUG  H4   C4  C3   108.88  3.000
 TUG  H4   C4  O4   110.26  3.000
 TUG  C3   C4  O4   106.46  3.000
 TUG  H4   C4  C5   108.79  3.000
 TUG  C3   C4  C5   112.24  3.000
 TUG  O4   C4  C5   110.19  3.000
 TUG  S4   O4  C4   120.94  3.000
 TUG  H3   C3  C2   107.94  3.000
 TUG  H3   C3  O3   110.98  3.000
 TUG  C2   C3  O3   107.69  3.000
 TUG  H3   C3  C4   107.91  3.000
 TUG  C2   C3  C4   111.18  3.000
 TUG  O3   C3  C4   111.12  3.000
 TUG  S3   O3  C3   118.43  3.000
 TUG  H2   C2  C1   108.02  3.000
 TUG  H2   C2  O2   111.42  3.000
 TUG  C1   C2  O2   110.78  3.000
 TUG  H2   C2  C3   109.29  3.000
 TUG  C1   C2  C3   109.20  3.000
 TUG  O2   C2  C3   108.11  3.000
 TUG  HO2  O2  C2   108.07  3.000
 TUG  C1   O5  C5   116.65  3.000
 TUG  O1   C1  H1   110.94  3.000
 TUG  O1   C1  O5   107.70  3.000
 TUG  H1   C1  O5   110.50  3.000
 TUG  O1   C1  C2   107.50  3.000
 TUG  H1   C1  C2   109.13  3.000
 TUG  O5   C1  C2   111.03  3.000
 TUG  O32  S3  O33  114.85  3.000
 TUG  O33  S3  O31  113.75  3.000
 TUG  O32  S3  O31  114.50  3.000
 TUG  O33  S3  O3   105.45  3.000
 TUG  O32  S3  O3   100.64  3.000
 TUG  O31  S3  O3   105.82  3.000
 TUG  O43  S4  O42  114.79  3.000
 TUG  O43  S4  O41  113.87  3.000
 TUG  O42  S4  O41  114.16  3.000
 TUG  O43  S4  O4   106.21  3.000
 TUG  O41  S4  O4   104.24  3.000
 TUG  O42  S4  O4   101.83  3.000
 TUG  HO1  O1  C1   109.59  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  -135.45  30.0  1
 TUG  Var_02  O31  S3  O3  C3    62.26  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

