# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 11:42:35 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=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
 GU4  GU4  2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose  D-saccharide  36  28  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GU4
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
 GU4  O1   O  OH1    0  -0.664  46.2224  -4.1231  39.9312
 GU4  C1   C  CH1    0   0.264  45.4320  -3.5954  40.9563
 GU4  O5   O  O2     0  -0.490  44.3717  -2.9080  40.3876
 GU4  C5   C  CH1    0  -0.014  43.4264  -3.7020  39.6936
 GU4  C6   C  CH2    0  -0.186  42.4873  -2.7579  38.9798
 GU4  O6   O  OC2    0  -0.611  41.9321  -1.8333  39.8990
 GU4  S6   S  S      0   1.571  41.2010  -0.5189  39.2347
 GU4  O22  O  OS     0  -0.730  40.6668   0.1361  40.4252
 GU4  O23  O  OS     0  -0.743  40.1874  -1.0492  38.3181
 GU4  O21  O  OS    -1  -0.743  42.2725   0.2187  38.5590
 GU4  C4   C  CH1    0   0.025  42.7773  -4.7091  40.6548
 GU4  O4   O  OC2    0  -0.623  41.8913  -5.5222  39.9115
 GU4  S4   S  S      0   1.559  40.2926  -5.6114  40.3261
 GU4  O25  O  OS     0  -0.728  40.2537  -6.0941  41.7053
 GU4  O26  O  OS     0  -0.730  39.8239  -6.5708  39.3299
 GU4  O24  O  OS    -1  -0.729  39.7651  -4.2540  40.1689
 GU4  C3   C  CH1    0   0.025  43.8890  -5.5835  41.2419
 GU4  O3   O  OC2    0  -0.618  43.3515  -6.4727  42.1975
 GU4  S3   S  S      0   1.557  43.5351  -8.1057  42.0154
 GU4  O28  O  OS     0  -0.733  42.5850  -8.5868  43.0156
 GU4  O29  O  OS    -1  -0.732  44.9363  -8.3946  42.3219
 GU4  O27  O  OS     0  -0.736  43.1699  -8.4031  40.6292
 GU4  C2   C  CH1    0  -0.050  44.9307  -4.6897  41.9090
 GU4  O2   O  OC2    0  -0.623  46.0332  -5.4894  42.2910
 GU4  S2   S  S      0   1.566  46.6552  -5.3048  43.8147
 GU4  O11  O  OS     0  -0.730  45.5331  -5.5519  44.7197
 GU4  O12  O  OS     0  -0.732  47.1623  -3.9316  43.8604
 GU4  O10  O  OS    -1  -0.723  47.6871  -6.3354  43.8050
 GU4  HO1  H  HOH1   0   0.452  46.8397  -4.7548  40.3183
 GU4  H1   H  HCH1   0   0.223  45.9885  -2.8494  41.5374
 GU4  H5   H  HCH1   0   0.237  43.9139  -4.2818  38.8972
 GU4  H61  H  HCH2   0   0.229  43.0666  -2.2381  38.2092
 GU4  H62  H  HCH2   0   0.229  41.7100  -3.3358  38.4777
 GU4  H4   H  HCH1   0   0.243  42.2660  -4.1738  41.4648
 GU4  H3   H  HCH1   0   0.236  44.3603  -6.1305  40.4160
 GU4  H2   H  HCH1   0   0.252  44.4667  -4.1987  42.7729

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
 GU4  O1  C1   single  1.398  0.020  1.398
 GU4  O1  HO1  single  0.850  0.020  0.980
 GU4  C1  O5   single  1.386  0.020  1.386
 GU4  C1  C2   single  1.535  0.020  1.535
 GU4  C1  H1   single  0.970  0.020  1.090
 GU4  O5  C5   single  1.416  0.020  1.416
 GU4  C5  C6   single  1.511  0.020  1.511
 GU4  C5  C4   single  1.536  0.020  1.536
 GU4  C5  H5   single  0.970  0.020  1.090
 GU4  C6  O6   single  1.417  0.020  1.417
 GU4  C6  H61  single  0.970  0.020  1.090
 GU4  C6  H62  single  0.970  0.020  1.090
 GU4  O6  S6   single  1.644  0.020  1.644
 GU4  S6  O22  deloc   1.460  0.020  1.460
 GU4  S6  O23  deloc   1.466  0.020  1.466
 GU4  S6  O21  deloc   1.466  0.020  1.466
 GU4  C4  O4   single  1.414  0.020  1.414
 GU4  C4  C3   single  1.531  0.020  1.531
 GU4  C4  H4   single  0.970  0.020  1.090
 GU4  O4  S4   single  1.654  0.020  1.654
 GU4  S4  O25  deloc   1.462  0.020  1.462
 GU4  S4  O26  deloc   1.460  0.020  1.460
 GU4  S4  O24  deloc   1.465  0.020  1.465
 GU4  C3  O3   single  1.412  0.020  1.412
 GU4  C3  C2   single  1.526  0.020  1.526
 GU4  C3  H3   single  0.970  0.020  1.090
 GU4  O3  S3   single  1.653  0.020  1.653
 GU4  S3  O28  deloc   1.461  0.020  1.461
 GU4  S3  O29  deloc   1.463  0.020  1.463
 GU4  S3  O27  deloc   1.464  0.020  1.464
 GU4  C2  O2   single  1.415  0.020  1.415
 GU4  C2  H2   single  0.970  0.020  1.090
 GU4  O2  S2   single  1.656  0.020  1.656
 GU4  S2  O11  deloc   1.463  0.020  1.463
 GU4  S2  O12  deloc   1.465  0.020  1.465
 GU4  S2  O10  deloc   1.459  0.020  1.459

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
 GU4  HO1  O1  C1   108.36  3.000
 GU4  H1   C1  C2   108.76  3.000
 GU4  H1   C1  O5   105.55  3.000
 GU4  C2   C1  O5   111.01  3.000
 GU4  H1   C1  O1   110.99  3.000
 GU4  C2   C1  O1   111.76  3.000
 GU4  O5   C1  O1   108.60  3.000
 GU4  C5   O5  C1   115.70  3.000
 GU4  H5   C5  C4   107.15  3.000
 GU4  H5   C5  C6   105.24  3.000
 GU4  C4   C5  C6   116.28  3.000
 GU4  H5   C5  O5   110.78  3.000
 GU4  C4   C5  O5   110.06  3.000
 GU4  C6   C5  O5   107.22  3.000
 GU4  H62  C6  H61  107.73  3.000
 GU4  H62  C6  O6   111.40  3.000
 GU4  H61  C6  O6   110.73  3.000
 GU4  H62  C6  C5   109.23  3.000
 GU4  H61  C6  C5   107.47  3.000
 GU4  O6   C6  C5   110.16  3.000
 GU4  S6   O6  C6   115.70  3.000
 GU4  O21  S6  O23  113.53  3.000
 GU4  O21  S6  O22  114.68  3.000
 GU4  O23  S6  O22  114.78  3.000
 GU4  O21  S6  O6   105.28  3.000
 GU4  O23  S6  O6   105.72  3.000
 GU4  O22  S6  O6   101.06  3.000
 GU4  H4   C4  C3   109.50  3.000
 GU4  H4   C4  O4   112.12  3.000
 GU4  C3   C4  O4   109.16  3.000
 GU4  H4   C4  C5   109.81  3.000
 GU4  C3   C4  C5   107.91  3.000
 GU4  O4   C4  C5   108.24  3.000
 GU4  S4   O4  C4   120.33  3.000
 GU4  O24  S4  O26  114.83  3.000
 GU4  O24  S4  O25  113.43  3.000
 GU4  O26  S4  O25  114.72  3.000
 GU4  O24  S4  O4   105.74  3.000
 GU4  O26  S4  O4   100.06  3.000
 GU4  O25  S4  O4   106.26  3.000
 GU4  H3   C3  C2   109.14  3.000
 GU4  H3   C3  O3   111.05  3.000
 GU4  C2   C3  O3   109.44  3.000
 GU4  H3   C3  C4   107.94  3.000
 GU4  C2   C3  C4   109.19  3.000
 GU4  O3   C3  C4   110.05  3.000
 GU4  S3   O3  C3   120.35  3.000
 GU4  O27  S3  O29  113.40  3.000
 GU4  O27  S3  O28  114.78  3.000
 GU4  O29  S3  O28  114.48  3.000
 GU4  O27  S3  O3   106.10  3.000
 GU4  O29  S3  O3   106.16  3.000
 GU4  O28  S3  O3   100.23  3.000
 GU4  H2   C2  O2   111.73  3.000
 GU4  H2   C2  C3   108.52  3.000
 GU4  O2   C2  C3   108.60  3.000
 GU4  H2   C2  C1   107.93  3.000
 GU4  O2   C2  C1   108.43  3.000
 GU4  C3   C2  C1   111.66  3.000
 GU4  S2   O2  C2   118.57  3.000
 GU4  O10  S2  O12  114.69  3.000
 GU4  O10  S2  O11  115.31  3.000
 GU4  O12  S2  O11  113.88  3.000
 GU4  O10  S2  O2   100.42  3.000
 GU4  O12  S2  O2   105.27  3.000
 GU4  O11  S2  O2   105.21  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
 GU4  Var_01  O25  S4  O4  C4   -58.66  30.0  3
 GU4  Var_02  O28  S3  O3  C3  -167.38  30.0  3
 GU4  Var_03  O11  S2  O2  C2    57.06  30.0  3
 GU4  Var_04  O22  S6  O6  C6   175.66  30.0  3
 GU4  Var_05  H61  C6  O6  S6    46.32  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
 GU4  chir_01  C1  O1  O5  C2  negativ
 GU4  chir_02  C5  O5  C6  C4  positiv
 GU4  chir_03  C4  O4  C5  C3  positiv
 GU4  chir_04  C3  O3  C2  C4  positiv
 GU4  chir_05  C2  O2  C1  C3  negativ

