# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:25:30 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: 2,3,6-tri-O-sulfonato-beta-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)[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
 GU0  GU0  2,3,6-tri-O-sulfonato-beta-D-glucopyranose  D-saccharide  33  24  .  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_GU0
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
 GU0  O1   O  OH1    0  -0.688  52.1988  -6.3366  31.8516
 GU0  C1   C  CH1    0   0.311  52.0620  -6.2493  33.2176
 GU0  C2   C  CH1    0  -0.074  52.0904  -4.8136  33.7614
 GU0  O2   O  OC2    0  -0.611  53.3738  -4.2505  33.5373
 GU0  S2   S  S      0   1.587  53.5728  -3.1736  32.3116
 GU0  O23  O  OS     0  -0.715  52.7170  -2.0297  32.6096
 GU0  O24  O  OS     0  -0.745  53.1500  -3.9098  31.0993
 GU0  O22  O  OS    -1  -0.709  55.0048  -2.9251  32.3886
 GU0  C3   C  CH1    0   0.006  51.8224  -4.8001  35.2662
 GU0  O3   O  OC2    0  -0.624  51.6263  -3.4629  35.6890
 GU0  S3   S  S      0   1.558  52.6571  -2.7321  36.7569
 GU0  O26  O  OS     0  -0.729  53.8883  -2.4650  36.0151
 GU0  O27  O  OS     0  -0.735  52.8330  -3.6703  37.8672
 GU0  O25  O  OS    -1  -0.734  51.8737  -1.5415  37.0793
 GU0  O5   O  O2     0  -0.491  50.8209  -6.8278  33.5306
 GU0  C5   C  CH1    0  -0.022  50.6324  -6.9776  34.9191
 GU0  C6   C  CH2    0  -0.202  49.3969  -7.8211  35.1498
 GU0  O6   O  OC2    0  -0.617  48.2546  -7.0587  34.7980
 GU0  S6   S  S      0   1.572  46.8550  -7.8609  34.4797
 GU0  O29  O  OS     0  -0.729  45.9537  -6.7329  34.2637
 GU0  O30  O  OS     0  -0.740  46.5768  -8.6562  35.6783
 GU0  O28  O  OS    -1  -0.739  47.1302  -8.6653  33.2873
 GU0  C4   C  CH1    0   0.026  50.5559  -5.5937  35.5787
 GU0  O4   O  OH1    0  -0.661  50.4238  -5.7068  36.9714
 GU0  HO1  H  HOH1   0   0.459  52.4822  -5.4797  31.4736
 GU0  H1   H  HCH1   0   0.171  52.8606  -6.8277  33.7208
 GU0  H2   H  HCH1   0   0.252  51.3003  -4.2356  33.2629
 GU0  H3   H  HCH1   0   0.240  52.6693  -5.2705  35.7841
 GU0  H5   H  HCH1   0   0.229  51.4775  -7.5307  35.3622
 GU0  H61  H  HCH2   0   0.241  49.4768  -8.7327  34.5483
 GU0  H62  H  HCH2   0   0.229  49.3552  -8.1248  36.1997
 GU0  H4   H  HCH1   0   0.228  49.7104  -5.0491  35.1394
 GU0  HO4  H  HOH1   0   0.457  49.4920  -5.8087  37.1851

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
 GU0  O1  C1   single  1.376  0.020  1.376
 GU0  O1  HO1  single  0.850  0.020  0.980
 GU0  C1  C2   single  1.536  0.020  1.536
 GU0  C1  O5   single  1.405  0.020  1.405
 GU0  C1  H1   single  0.970  0.020  1.090
 GU0  C2  O2   single  1.419  0.020  1.419
 GU0  C2  C3   single  1.528  0.020  1.528
 GU0  C2  H2   single  0.970  0.020  1.090
 GU0  O2  S2   single  1.644  0.020  1.644
 GU0  S2  O23  deloc   1.459  0.020  1.459
 GU0  S2  O24  deloc   1.480  0.020  1.480
 GU0  S2  O22  deloc   1.455  0.020  1.455
 GU0  C3  O3   single  1.416  0.020  1.416
 GU0  C3  C4   single  1.527  0.020  1.527
 GU0  C3  H3   single  0.970  0.020  1.090
 GU0  O3  S3   single  1.654  0.020  1.654
 GU0  S3  O26  deloc   1.462  0.020  1.462
 GU0  S3  O27  deloc   1.464  0.020  1.464
 GU0  S3  O25  deloc   1.461  0.020  1.461
 GU0  O5  C5   single  1.409  0.020  1.409
 GU0  C5  C6   single  1.514  0.020  1.514
 GU0  C5  C4   single  1.535  0.020  1.535
 GU0  C5  H5   single  0.970  0.020  1.090
 GU0  C6  O6   single  1.418  0.020  1.418
 GU0  C6  H61  single  0.970  0.020  1.090
 GU0  C6  H62  single  0.970  0.020  1.090
 GU0  O6  S6   single  1.644  0.020  1.644
 GU0  S6  O29  deloc   1.460  0.020  1.460
 GU0  S6  O30  deloc   1.465  0.020  1.465
 GU0  S6  O28  deloc   1.464  0.020  1.464
 GU0  C4  O4   single  1.403  0.020  1.403
 GU0  C4  H4   single  0.970  0.020  1.090
 GU0  O4  HO4  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
 GU0  HO1  O1  C1   110.91  3.000
 GU0  H1   C1  O5   108.72  3.000
 GU0  H1   C1  C2   108.31  3.000
 GU0  O5   C1  C2   108.82  3.000
 GU0  H1   C1  O1   110.28  3.000
 GU0  O5   C1  O1   106.44  3.000
 GU0  C2   C1  O1   114.15  3.000
 GU0  H2   C2  C3   108.42  3.000
 GU0  H2   C2  O2   111.71  3.000
 GU0  C3   C2  O2   108.09  3.000
 GU0  H2   C2  C1   108.53  3.000
 GU0  C3   C2  C1   110.72  3.000
 GU0  O2   C2  C1   109.38  3.000
 GU0  S2   O2  C2   119.15  3.000
 GU0  O22  S2  O24  114.16  3.000
 GU0  O22  S2  O23  115.62  3.000
 GU0  O24  S2  O23  112.93  3.000
 GU0  O22  S2  O2   101.04  3.000
 GU0  O24  S2  O2   104.49  3.000
 GU0  O23  S2  O2   106.88  3.000
 GU0  H3   C3  C4   108.69  3.000
 GU0  H3   C3  O3   111.74  3.000
 GU0  C4   C3  O3   108.35  3.000
 GU0  H3   C3  C2   108.97  3.000
 GU0  C4   C3  C2   110.02  3.000
 GU0  O3   C3  C2   109.07  3.000
 GU0  S3   O3  C3   121.57  3.000
 GU0  O25  S3  O27  114.78  3.000
 GU0  O25  S3  O26  114.49  3.000
 GU0  O27  S3  O26  113.62  3.000
 GU0  O25  S3  O3    99.69  3.000
 GU0  O27  S3  O3   106.33  3.000
 GU0  O26  S3  O3   106.13  3.000
 GU0  C5   O5  C1   112.43  3.000
 GU0  H5   C5  C4   108.53  3.000
 GU0  H5   C5  C6   106.54  3.000
 GU0  C4   C5  C6   113.34  3.000
 GU0  H5   C5  O5   110.28  3.000
 GU0  C4   C5  O5   109.53  3.000
 GU0  C6   C5  O5   108.58  3.000
 GU0  H62  C6  H61  107.39  3.000
 GU0  H62  C6  O6   110.91  3.000
 GU0  H61  C6  O6   111.73  3.000
 GU0  H62  C6  C5   109.40  3.000
 GU0  H61  C6  C5   108.70  3.000
 GU0  O6   C6  C5   108.67  3.000
 GU0  S6   O6  C6   118.13  3.000
 GU0  O28  S6  O30  113.81  3.000
 GU0  O28  S6  O29  114.83  3.000
 GU0  O30  S6  O29  115.04  3.000
 GU0  O28  S6  O6   105.40  3.000
 GU0  O30  S6  O6   105.55  3.000
 GU0  O29  S6  O6   100.21  3.000
 GU0  H4   C4  O4   111.39  3.000
 GU0  H4   C4  C5   108.29  3.000
 GU0  O4   C4  C5   111.00  3.000
 GU0  H4   C4  C3   107.41  3.000
 GU0  O4   C4  C3   108.85  3.000
 GU0  C5   C4  C3   109.83  3.000
 GU0  HO4  O4  C4   108.68  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
 GU0  Var_01  O23  S2  O2  C2   61.95  30.0  3
 GU0  Var_02  O26  S3  O3  C3   72.86  30.0  3
 GU0  Var_03  O29  S6  O6  C6  176.31  30.0  3
 GU0  Var_04  H61  C6  O6  S6   40.30  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
 GU0  chir_01  C1  O1  C2  O5  negativ
 GU0  chir_02  C2  O2  C3  C1  positiv
 GU0  chir_03  C3  O3  C4  C2  negativ
 GU0  chir_04  C5  O5  C4  C6  negativ
 GU0  chir_05  C4  O4  C5  C3  positiv

