# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 00:18:44 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 2,3,6-tri-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)[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
 GU6  GU6  2,3,6-tri-O-sulfo-alpha-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_GU6
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
 GU6  C1   C  CH1    0   0.235  57.0091  -5.0463  -16.0893
 GU6  O1   O  OH1    0  -0.660  57.1216  -3.9604  -16.9476
 GU6  C2   C  CH1    0  -0.006  55.6718  -4.9461  -15.3575
 GU6  O2   O  OC2    0  -0.618  54.5997  -4.8629  -16.2716
 GU6  S2   S  S      0   1.563  53.7517  -6.2452  -16.5881
 GU6  C3   C  CH1    0  -0.061  55.6494  -3.7186  -14.4554
 GU6  O3   O  OC2    0  -0.618  54.4522  -3.7863  -13.6812
 GU6  S3   S  S      0   1.582  53.5721  -2.4246  -13.4328
 GU6  C4   C  CH1    0   0.063  56.8544  -3.7465  -13.5141
 GU6  O4   O  OH1    0  -0.703  57.0163  -2.5615  -12.7846
 GU6  C5   C  CH1    0  -0.005  58.1473  -3.9734  -14.3041
 GU6  O5   O  O2     0  -0.502  58.0431  -5.1075  -15.1458
 GU6  C6   C  CH2    0  -0.197  59.3508  -4.1825  -13.4096
 GU6  O6   O  OC2    0  -0.615  59.0980  -5.2661  -12.5278
 GU6  S6   S  S      0   1.568  59.7596  -5.2057  -11.0228
 GU6  O13  O  OS    -1  -0.734  53.1858  -6.6598  -15.3029
 GU6  O14  O  OS     0  -0.733  54.7325  -7.1925  -17.1265
 GU6  O15  O  OS     0  -0.724  52.7826  -5.7434  -17.5571
 GU6  O16  O  OS     0  -0.745  54.5298  -1.4521  -12.8637
 GU6  O17  O  OS     0  -0.719  53.0617  -2.0164  -14.7386
 GU6  O18  O  OS    -1  -0.710  52.5756  -2.9091  -12.4877
 GU6  O19  O  OS    -1  -0.731  59.1037  -6.3463  -10.3896
 GU6  O20  O  OS     0  -0.738  59.3845  -3.9014  -10.4702
 GU6  O21  O  OS     0  -0.743  61.2009  -5.3634  -11.2318
 GU6  H1   H  HCH1   0   0.239  57.0624  -5.9950  -16.6318
 GU6  HO1  H  HOH1   0   0.461  57.8464  -4.1161  -17.5630
 GU6  H2   H  HCH1   0   0.250  55.5857  -5.8345  -14.7196
 GU6  H3   H  HCH1   0   0.249  55.6710  -2.8083  -15.0670
 GU6  H4   H  HCH1   0   0.203  56.7014  -4.6054  -12.8432
 GU6  HO4  H  HOH1   0   0.453  56.1553  -2.1137  -12.6885
 GU6  H5   H  HCH1   0   0.227  58.3505  -3.0711  -14.8971
 GU6  H61  H  HCH2   0   0.235  60.2291  -4.3939  -14.0283
 GU6  H62  H  HCH2   0   0.233  59.5442  -3.2551  -12.8671

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
 GU6  O1   C1   single  1.389  0.020  1.389
 GU6  C1   C2   single  1.528  0.020  1.528
 GU6  C1   O5   single  1.401  0.020  1.401
 GU6  C1   H1   single  0.970  0.020  1.090
 GU6  O1   HO1  single  0.850  0.020  0.980
 GU6  O2   C2   single  1.411  0.020  1.411
 GU6  C2   C3   single  1.523  0.020  1.523
 GU6  C2   H2   single  0.970  0.020  1.090
 GU6  S2   O2   single  1.652  0.020  1.652
 GU6  O14  S2   deloc   1.466  0.020  1.466
 GU6  O15  S2   deloc   1.459  0.020  1.459
 GU6  S2   O13  deloc   1.464  0.020  1.464
 GU6  C3   O3   single  1.427  0.020  1.427
 GU6  C3   C4   single  1.529  0.020  1.529
 GU6  C3   H3   single  0.970  0.020  1.090
 GU6  S3   O3   single  1.640  0.020  1.640
 GU6  O17  S3   deloc   1.460  0.020  1.460
 GU6  S3   O16  deloc   1.479  0.020  1.479
 GU6  S3   O18  deloc   1.456  0.020  1.456
 GU6  C5   C4   single  1.532  0.020  1.532
 GU6  C4   O4   single  1.401  0.020  1.401
 GU6  C4   H4   single  0.970  0.020  1.090
 GU6  O4   HO4  single  0.850  0.020  0.980
 GU6  O5   C5   single  1.416  0.020  1.416
 GU6  C5   C6   single  1.514  0.020  1.514
 GU6  C5   H5   single  0.970  0.020  1.090
 GU6  C6   O6   single  1.420  0.020  1.420
 GU6  C6   H61  single  0.970  0.020  1.090
 GU6  C6   H62  single  0.970  0.020  1.090
 GU6  O6   S6   single  1.645  0.020  1.645
 GU6  O21  S6   deloc   1.465  0.020  1.465
 GU6  S6   O20  deloc   1.465  0.020  1.465
 GU6  S6   O19  deloc   1.460  0.020  1.460

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
 GU6  H1   C1  O5   105.07  3.000
 GU6  H1   C1  C2   109.70  3.000
 GU6  O5   C1  C2   109.04  3.000
 GU6  H1   C1  O1   111.56  3.000
 GU6  O5   C1  O1   112.99  3.000
 GU6  C2   C1  O1   108.41  3.000
 GU6  HO1  O1  C1   109.23  3.000
 GU6  H2   C2  C3   107.88  3.000
 GU6  H2   C2  O2   111.39  3.000
 GU6  C3   C2  O2   108.95  3.000
 GU6  H2   C2  C1   107.10  3.000
 GU6  C3   C2  C1   110.45  3.000
 GU6  O2   C2  C1   111.01  3.000
 GU6  S2   O2  C2   117.69  3.000
 GU6  O15  S2  O14  115.00  3.000
 GU6  O15  S2  O13  115.06  3.000
 GU6  O14  S2  O13  113.45  3.000
 GU6  O13  S2  O2   105.49  3.000
 GU6  O15  S2  O2   100.39  3.000
 GU6  O14  S2  O2   105.52  3.000
 GU6  H3   C3  C4   110.04  3.000
 GU6  H3   C3  O3   111.00  3.000
 GU6  C4   C3  O3   109.04  3.000
 GU6  H3   C3  C2   109.77  3.000
 GU6  C4   C3  C2   109.76  3.000
 GU6  O3   C3  C2   107.18  3.000
 GU6  S3   O3  C3   119.53  3.000
 GU6  O18  S3  O17  115.73  3.000
 GU6  O18  S3  O16  114.34  3.000
 GU6  O17  S3  O16  112.74  3.000
 GU6  O18  S3  O3   100.91  3.000
 GU6  O16  S3  O3   104.88  3.000
 GU6  O17  S3  O3   106.51  3.000
 GU6  H4   C4  C5   108.43  3.000
 GU6  H4   C4  O4   111.02  3.000
 GU6  C5   C4  O4   107.23  3.000
 GU6  H4   C4  C3   106.25  3.000
 GU6  O4   C4  C3   113.34  3.000
 GU6  C5   C4  C3   110.50  3.000
 GU6  HO4  O4  C4   109.74  3.000
 GU6  H5   C5  C6   106.57  3.000
 GU6  H5   C5  O5   110.52  3.000
 GU6  C6   C5  O5   107.40  3.000
 GU6  H5   C5  C4   108.23  3.000
 GU6  C6   C5  C4   112.75  3.000
 GU6  O5   C5  C4   111.29  3.000
 GU6  C5   O5  C1   114.80  3.000
 GU6  H62  C6  H61  107.62  3.000
 GU6  H62  C6  O6   111.79  3.000
 GU6  H61  C6  O6   110.27  3.000
 GU6  H62  C6  C5   108.49  3.000
 GU6  H61  C6  C5   109.30  3.000
 GU6  O6   C6  C5   109.31  3.000
 GU6  S6   O6  C6   117.94  3.000
 GU6  O21  S6  O20  113.67  3.000
 GU6  O20  S6  O19  114.63  3.000
 GU6  O21  S6  O19  114.82  3.000
 GU6  O19  S6  O6   100.80  3.000
 GU6  O20  S6  O6   105.94  3.000
 GU6  O21  S6  O6   105.15  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
 GU6  Var_01  O14  S2  O2  C2  -59.52  30.0  3
 GU6  Var_02  O17  S3  O3  C3   65.56  30.0  2
 GU6  Var_03  O21  S6  O6  C6  -69.11  30.0  3
 GU6  Var_04  H61  C6  O6  S6   92.70  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
 GU6  chir_01  C1  O1  C2  O5  positiv
 GU6  chir_02  C2  O2  C3  C1  positiv
 GU6  chir_03  C3  O3  C4  C2  negativ
 GU6  chir_04  C4  O4  C5  C3  positiv
 GU6  chir_05  C5  O5  C4  C6  negativ

