# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 19:19:11 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O"
#
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
 0TS  0TS  beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose  saccharide  108  56  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0TS
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
 0TS  C1A  C  CH1   0  -0.147    8.1914  -3.3642   0.3679
 0TS  C2A  C  CH1   0   0.012    7.8201  -3.0298  -1.0778
 0TS  C3A  C  CH1   0   0.017    7.7025  -1.5147  -1.2316
 0TS  C4A  C  CH1   0   0.015    6.7618  -0.9440  -0.1793
 0TS  C5A  C  CH1   0  -0.005    7.2147  -1.4067   1.2130
 0TS  C6A  C  CH2   0  -0.166    6.2880  -0.9496   2.3201
 0TS  O2A  O  OH1   0  -0.662    8.8029  -3.4580  -1.9823
 0TS  O3A  O  OH1   0  -0.653    7.2255  -1.1601  -2.4994
 0TS  O4A  O  O2    0  -0.512    6.8154   0.4676  -0.2631
 0TS  O5A  O  O2    0  -0.467    7.2480  -2.8218   1.2492
 0TS  O6A  O  OH1   0  -0.668    6.8130  -1.3882   3.5492
 0TS  C1B  C  CH1   0   0.288    5.6089   1.1382  -0.2602
 0TS  C2B  C  CH1   0  -0.028    5.8765   2.5946   0.1044
 0TS  C3B  C  CH1   0   0.077    4.5628   3.3705   0.0643
 0TS  C4B  C  CH1   0  -0.475    3.8477   3.1407  -1.2637
 0TS  C5B  C  CH1   0   0.030    3.7534   1.6438  -1.5952
 0TS  C6B  C  CH2   0  -0.169    3.1865   1.3682  -2.9819
 0TS  O2B  O  OH1   0  -0.663    6.3987   2.7234   1.4031
 0TS  O3B  O  OH1   0  -0.656    4.7695   4.7463   0.2214
 0TS  O5B  O  O2    0  -0.474    5.0448   1.0721  -1.5387
 0TS  O6B  O  OH1   0  -0.691    2.8278   0.0243  -3.1604
 0TS  C1C  C  CH1   0  -0.163    1.2475   2.9497  -0.1930
 0TS  C2C  C  CH1   0   0.026    0.2343   3.8109   0.5584
 0TS  C3C  C  CH1   0   0.015   -0.6129   2.9027   1.4482
 0TS  C4C  C  CH1   0   0.019   -1.2132   1.7516   0.6460
 0TS  C5C  C  CH1   0  -0.010   -0.1110   1.0395  -0.1511
 0TS  C6C  C  CH2   0  -0.154   -0.6425  -0.0296  -1.0823
 0TS  O2C  O  OH1   0  -0.662    0.8627   4.7386   1.4011
 0TS  O3C  O  OH1   0  -0.651   -1.6593   3.6049   2.0584
 0TS  O4C  O  O2    0  -0.512   -1.7902   0.8414   1.5621
 0TS  O5C  O  O2    0  -0.466    0.5822   1.9774  -0.9516
 0TS  O6C  O  OH1   0  -0.671    0.4509  -0.7025  -1.6733
 0TS  C1D  C  CH1   0   0.289   -3.0697   0.3897   1.3053
 0TS  C2D  C  CH1   0  -0.023   -3.2620  -0.9207   2.0615
 0TS  C3D  C  CH1   0   0.050   -4.6872  -1.4143   1.8368
 0TS  C4D  C  CH1   0  -0.446   -5.6800  -0.3173   2.2056
 0TS  C5D  C  CH1   0   0.018   -5.3299   0.9864   1.4666
 0TS  C6D  C  CH2   0  -0.150   -6.1985   2.1493   1.8959
 0TS  O2D  O  OH1   0  -0.664   -2.3967  -1.9265   1.5959
 0TS  O3D  O  OH1   0  -0.658   -4.9694  -2.5553   2.5995
 0TS  O5D  O  O2    0  -0.475   -3.9892   1.3350   1.7663
 0TS  O6D  O  OH1   0  -0.665   -5.8506   3.2791   1.1335
 0TS  O4E  O  OH1   0  -0.670   -7.8511  -2.7218  -3.5407
 0TS  C4E  C  CH1   0   0.042   -8.0855  -2.0317  -2.3386
 0TS  C5E  C  CH1   0  -0.018   -6.7543  -1.4808  -1.8311
 0TS  O5E  O  O2    0  -0.465   -6.9819  -0.8338  -0.5950
 0TS  C6E  C  CH2   0  -0.152   -6.1293  -0.4695  -2.7668
 0TS  O6E  O  OH1   0  -0.657   -4.8704  -0.1054  -2.2494
 0TS  C3E  C  CH1   0  -0.001   -8.6913  -2.9538  -1.2812
 0TS  O3E  O  OH1   0  -0.670   -9.9644  -3.3383  -1.7390
 0TS  C2E  C  CH1   0   0.020   -8.7637  -2.2787   0.0886
 0TS  O2E  O  OH1   0  -0.662   -9.1795  -3.2503   1.0136
 0TS  C1E  C  CH1   0  -0.158   -7.3736  -1.7236   0.4113
 0TS  S4B  S  S2    0   0.049    2.2333   3.9850  -1.2919
 0TS  S4D  S  S2    0   0.029   -7.4146  -0.8435   1.9836
 0TS  S1A  S  S2    0  -0.216    8.2073  -5.1652   0.5702
 0TS  H1   H  HCH1  0   0.269    9.1999  -2.9864   0.5833
 0TS  H2   H  HCH1  0   0.231    6.8409  -3.4825  -1.2996
 0TS  H3   H  HCH1  0   0.215    8.7039  -1.0890  -1.0490
 0TS  H4   H  HCH1  0   0.246    5.7435  -1.3090  -0.3689
 0TS  H5   H  HCH1  0   0.229    8.2225  -1.0025   1.4029
 0TS  H6   H  HCH2  0   0.206    6.2117   0.1424   2.2864
 0TS  H7   H  HCH2  0   0.201    5.2815  -1.3526   2.1376
 0TS  H8   H  HOH1  0   0.454    8.8189  -4.4214  -1.9889
 0TS  H9   H  HOH1  0   0.451    7.8561  -1.4792  -3.1532
 0TS  H10  H  HOH1  0   0.458    6.2372  -1.0666   4.2484
 0TS  H11  H  HCH1  0   0.186    4.9082   0.6937   0.4713
 0TS  H12  H  HCH1  0   0.231    6.5585   3.0160  -0.6489
 0TS  H13  H  HCH1  0   0.217    3.9322   2.9729   0.8765
 0TS  H14  H  HCH1  0   0.305    4.4146   3.6389  -2.0587
 0TS  H15  H  HCH1  0   0.219    3.1106   1.1528  -0.8475
 0TS  H16  H  HCH2  0   0.212    2.3420   2.0393  -3.1635
 0TS  H17  H  HCH2  0   0.221    3.9525   1.6119  -3.7236
 0TS  H18  H  HOH1  0   0.460    7.3234   2.4579   1.3914
 0TS  H19  H  HOH1  0   0.455    5.1313   4.8992   1.1002
 0TS  H20  H  HOH1  0   0.448    2.0225  -0.1379  -2.6445
 0TS  H21  H  HCH1  0   0.255    1.9177   2.4810   0.5427
 0TS  H22  H  HCH1  0   0.230   -0.4225   4.3017  -0.1762
 0TS  H23  H  HCH1  0   0.216    0.0636   2.4640   2.2008
 0TS  H24  H  HCH1  0   0.247   -1.9653   2.1556  -0.0450
 0TS  H25  H  HCH1  0   0.232    0.5821   0.5678   0.5647
 0TS  H26  H  HCH2  0   0.216   -1.2508  -0.7348  -0.5109
 0TS  H27  H  HCH2  0   0.211   -1.2900   0.4327  -1.8387
 0TS  H28  H  HOH1  0   0.453    1.3838   5.3439   0.8606
 0TS  H29  H  HOH1  0   0.452   -1.2733   4.2738   2.6332
 0TS  H30  H  HOH1  0   0.471    0.1096  -1.4600  -2.1586
 0TS  H31  H  HCH1  0   0.185   -3.2280   0.2145   0.2235
 0TS  H32  H  HCH1  0   0.231   -3.1149  -0.7266   3.1344
 0TS  H33  H  HCH1  0   0.227   -4.7812  -1.6235   0.7598
 0TS  H34  H  HCH1  0   0.295   -5.6073  -0.1318   3.2839
 0TS  H35  H  HCH1  0   0.247   -5.4428   0.8250   0.3865
 0TS  H36  H  HCH2  0   0.209   -7.2462   1.8711   1.7466
 0TS  H37  H  HCH2  0   0.192   -6.0583   2.3200   2.9732
 0TS  H38  H  HOH1  0   0.461   -1.5085  -1.7432   1.9178
 0TS  H39  H  HOH1  0   0.454   -4.3470  -3.2456   2.3465
 0TS  H40  H  HOH1  0   0.454   -6.4732   3.9796   1.3466
 0TS  H41  H  HOH1  0   0.455   -8.6973  -3.0282  -3.8827
 0TS  H43  H  HCH1  0   0.224   -6.0504  -2.3182  -1.6909
 0TS  H44  H  HCH2  0   0.212   -6.0433  -0.9199  -3.7615
 0TS  H45  H  HCH2  0   0.201   -6.8007   0.3944  -2.8584
 0TS  H46  H  HOH1  0   0.456   -4.5165   0.6029  -2.7939
 0TS  H47  H  HCH1  0   0.216   -8.0286  -3.8297  -1.1881
 0TS  H48  H  HOH1  0   0.457  -10.2867  -4.0552  -1.1836
 0TS  H49  H  HCH1  0   0.234   -9.4714  -1.4389   0.0343
 0TS  H50  H  HOH1  0   0.459   -9.5455  -2.8156   1.7896
 0TS  H51  H  HCH1  0   0.258   -6.6667  -2.5625   0.4873
 0TS  H52  H  HSH1  0   0.243    9.1897  -5.2376   1.4736
 0TS  H42  H  HCH1  0   0.215   -8.7725  -1.1850  -2.4954

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
 0TS  O4E  C4E  single  1.406  0.020  1.406
 0TS  O3E  C3E  single  1.407  0.020  1.407
 0TS  C3E  C4E  single  1.528  0.020  1.528
 0TS  C3E  C2E  single  1.529  0.020  1.529
 0TS  C4E  C5E  single  1.527  0.020  1.527
 0TS  O2E  C2E  single  1.404  0.020  1.404
 0TS  C5E  C6E  single  1.513  0.020  1.513
 0TS  C5E  O5E  single  1.414  0.020  1.414
 0TS  C6E  O6E  single  1.409  0.020  1.409
 0TS  C2E  C1E  single  1.531  0.020  1.531
 0TS  C1E  O5E  single  1.399  0.020  1.399
 0TS  C1E  S4D  single  1.802  0.020  1.802
 0TS  S4D  C4D  single  1.826  0.020  1.826
 0TS  O3D  C3D  single  1.401  0.020  1.401
 0TS  C4D  C3D  single  1.525  0.020  1.525
 0TS  C4D  C5D  single  1.539  0.020  1.539
 0TS  C6D  O6D  single  1.407  0.020  1.407
 0TS  C6D  C5D  single  1.514  0.020  1.514
 0TS  C3D  C2D  single  1.525  0.020  1.525
 0TS  C5D  O5D  single  1.417  0.020  1.417
 0TS  C2D  O2D  single  1.406  0.020  1.406
 0TS  C2D  C1D  single  1.525  0.020  1.525
 0TS  O5D  C1D  single  1.397  0.020  1.397
 0TS  C1D  O4C  single  1.381  0.020  1.381
 0TS  O4C  C4C  single  1.414  0.020  1.414
 0TS  O3C  C3C  single  1.400  0.020  1.400
 0TS  C3C  C4C  single  1.526  0.020  1.526
 0TS  C3C  C2C  single  1.528  0.020  1.528
 0TS  C4C  C5C  single  1.535  0.020  1.535
 0TS  C5C  C6C  single  1.514  0.020  1.514
 0TS  C5C  O5C  single  1.415  0.020  1.415
 0TS  O2C  C2C  single  1.402  0.020  1.402
 0TS  C2C  C1C  single  1.527  0.020  1.527
 0TS  C6C  O6C  single  1.413  0.020  1.413
 0TS  C1C  O5C  single  1.401  0.020  1.401
 0TS  C1C  S4B  single  1.803  0.020  1.803
 0TS  O6B  C6B  single  1.402  0.020  1.402
 0TS  S4B  C4B  single  1.822  0.020  1.822
 0TS  C6B  C5B  single  1.523  0.020  1.523
 0TS  C4B  C5B  single  1.536  0.020  1.536
 0TS  C4B  C3B  single  1.526  0.020  1.526
 0TS  O3B  C3B  single  1.400  0.020  1.400
 0TS  C5B  O5B  single  1.413  0.020  1.413
 0TS  C3B  C2B  single  1.526  0.020  1.526
 0TS  O5B  C1B  single  1.399  0.020  1.399
 0TS  C2B  C1B  single  1.525  0.020  1.525
 0TS  C2B  O2B  single  1.406  0.020  1.406
 0TS  C1B  O4A  single  1.380  0.020  1.380
 0TS  O4A  C4A  single  1.415  0.020  1.415
 0TS  O3A  C3A  single  1.400  0.020  1.400
 0TS  C3A  C4A  single  1.522  0.020  1.522
 0TS  C3A  C2A  single  1.527  0.020  1.527
 0TS  C4A  C5A  single  1.535  0.020  1.535
 0TS  O2A  C2A  single  1.403  0.020  1.403
 0TS  C2A  C1A  single  1.530  0.020  1.530
 0TS  C5A  C6A  single  1.514  0.020  1.514
 0TS  C5A  O5A  single  1.416  0.020  1.416
 0TS  C6A  O6A  single  1.407  0.020  1.407
 0TS  C1A  O5A  single  1.400  0.020  1.400
 0TS  C1A  S1A  single  1.812  0.020  1.812
 0TS  C1A  H1   single  0.970  0.020  1.090
 0TS  C2A  H2   single  0.970  0.020  1.090
 0TS  C3A  H3   single  0.970  0.020  1.090
 0TS  C4A  H4   single  0.970  0.020  1.090
 0TS  C5A  H5   single  0.970  0.020  1.090
 0TS  C6A  H6   single  0.970  0.020  1.090
 0TS  C6A  H7   single  0.970  0.020  1.090
 0TS  O2A  H8   single  0.850  0.020  0.980
 0TS  O3A  H9   single  0.850  0.020  0.980
 0TS  O6A  H10  single  0.850  0.020  0.980
 0TS  C1B  H11  single  0.970  0.020  1.090
 0TS  C2B  H12  single  0.970  0.020  1.090
 0TS  C3B  H13  single  0.970  0.020  1.090
 0TS  C4B  H14  single  0.970  0.020  1.090
 0TS  C5B  H15  single  0.970  0.020  1.090
 0TS  C6B  H16  single  0.970  0.020  1.090
 0TS  C6B  H17  single  0.970  0.020  1.090
 0TS  O2B  H18  single  0.850  0.020  0.980
 0TS  O3B  H19  single  0.850  0.020  0.980
 0TS  O6B  H20  single  0.850  0.020  0.980
 0TS  C1C  H21  single  0.970  0.020  1.090
 0TS  C2C  H22  single  0.970  0.020  1.090
 0TS  C3C  H23  single  0.970  0.020  1.090
 0TS  C4C  H24  single  0.970  0.020  1.090
 0TS  C5C  H25  single  0.970  0.020  1.090
 0TS  C6C  H26  single  0.970  0.020  1.090
 0TS  C6C  H27  single  0.970  0.020  1.090
 0TS  O2C  H28  single  0.850  0.020  0.980
 0TS  O3C  H29  single  0.850  0.020  0.980
 0TS  O6C  H30  single  0.850  0.020  0.980
 0TS  C1D  H31  single  0.970  0.020  1.090
 0TS  C2D  H32  single  0.970  0.020  1.090
 0TS  C3D  H33  single  0.970  0.020  1.090
 0TS  C4D  H34  single  0.970  0.020  1.090
 0TS  C5D  H35  single  0.970  0.020  1.090
 0TS  C6D  H36  single  0.970  0.020  1.090
 0TS  C6D  H37  single  0.970  0.020  1.090
 0TS  O2D  H38  single  0.850  0.020  0.980
 0TS  O3D  H39  single  0.850  0.020  0.980
 0TS  O6D  H40  single  0.850  0.020  0.980
 0TS  O4E  H41  single  0.850  0.020  0.980
 0TS  C4E  H42  single  0.970  0.020  1.090
 0TS  C5E  H43  single  0.970  0.020  1.090
 0TS  C6E  H44  single  0.970  0.020  1.090
 0TS  C6E  H45  single  0.970  0.020  1.090
 0TS  O6E  H46  single  0.850  0.020  0.980
 0TS  C3E  H47  single  0.970  0.020  1.090
 0TS  O3E  H48  single  0.850  0.020  0.980
 0TS  C2E  H49  single  0.970  0.020  1.090
 0TS  O2E  H50  single  0.850  0.020  0.980
 0TS  C1E  H51  single  0.970  0.020  1.090
 0TS  S1A  H52  single  1.200  0.020  1.300

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
 0TS  H1   C1A  S1A  108.17  3.000
 0TS  H1   C1A  O5A  111.22  3.000
 0TS  S1A  C1A  O5A  108.70  3.000
 0TS  H1   C1A  C2A  109.46  3.000
 0TS  S1A  C1A  C2A  108.96  3.000
 0TS  O5A  C1A  C2A  110.28  3.000
 0TS  H2   C2A  O2A  111.57  3.000
 0TS  H2   C2A  C3A  108.60  3.000
 0TS  O2A  C2A  C3A  106.97  3.000
 0TS  H2   C2A  C1A  108.44  3.000
 0TS  O2A  C2A  C1A  111.88  3.000
 0TS  C3A  C2A  C1A  109.31  3.000
 0TS  H3   C3A  O3A  111.18  3.000
 0TS  H3   C3A  C4A  107.56  3.000
 0TS  O3A  C3A  C4A  108.69  3.000
 0TS  H3   C3A  C2A  107.23  3.000
 0TS  C4A  C3A  C2A  110.48  3.000
 0TS  O3A  C3A  C2A  111.63  3.000
 0TS  H4   C4A  O4A  110.88  3.000
 0TS  H4   C4A  C5A  109.26  3.000
 0TS  O4A  C4A  C5A  110.07  3.000
 0TS  H4   C4A  C3A  109.21  3.000
 0TS  C5A  C4A  C3A  109.36  3.000
 0TS  O4A  C4A  C3A  108.03  3.000
 0TS  H5   C5A  O5A  109.91  3.000
 0TS  H5   C5A  C6A  108.83  3.000
 0TS  O5A  C5A  C6A  107.30  3.000
 0TS  H5   C5A  C4A  108.39  3.000
 0TS  O5A  C5A  C4A  109.35  3.000
 0TS  C6A  C5A  C4A  113.05  3.000
 0TS  H7   C6A  H6   107.25  3.000
 0TS  H7   C6A  O6A  111.87  3.000
 0TS  H6   C6A  O6A  111.34  3.000
 0TS  H7   C6A  C5A  109.16  3.000
 0TS  H6   C6A  C5A  108.73  3.000
 0TS  O6A  C6A  C5A  108.44  3.000
 0TS  H8   O2A  C2A  108.74  3.000
 0TS  H9   O3A  C3A  107.92  3.000
 0TS  C1B  O4A  C4A  116.83  3.000
 0TS  C5A  O5A  C1A  112.76  3.000
 0TS  H10  O6A  C6A  107.92  3.000
 0TS  H11  C1B  O5B  109.26  3.000
 0TS  H11  C1B  C2B  109.68  3.000
 0TS  O5B  C1B  C2B  109.54  3.000
 0TS  H11  C1B  O4A  111.09  3.000
 0TS  C2B  C1B  O4A  108.13  3.000
 0TS  O5B  C1B  O4A  109.12  3.000
 0TS  H12  C2B  O2B  111.54  3.000
 0TS  H12  C2B  C3B  108.72  3.000
 0TS  O2B  C2B  C3B  107.30  3.000
 0TS  H12  C2B  C1B  108.11  3.000
 0TS  O2B  C2B  C1B  111.94  3.000
 0TS  C3B  C2B  C1B  109.16  3.000
 0TS  H13  C3B  O3B  110.86  3.000
 0TS  H13  C3B  C4B  108.59  3.000
 0TS  O3B  C3B  C4B  108.36  3.000
 0TS  H13  C3B  C2B  106.84  3.000
 0TS  O3B  C3B  C2B  111.68  3.000
 0TS  C4B  C3B  C2B  110.47  3.000
 0TS  H14  C4B  S4B  103.67  3.000
 0TS  H14  C4B  C5B  108.55  3.000
 0TS  S4B  C4B  C5B  113.20  3.000
 0TS  H14  C4B  C3B  108.68  3.000
 0TS  C5B  C4B  C3B  111.31  3.000
 0TS  S4B  C4B  C3B  111.03  3.000
 0TS  H15  C5B  O5B  109.01  3.000
 0TS  H15  C5B  C6B  108.67  3.000
 0TS  O5B  C5B  C6B  107.65  3.000
 0TS  H15  C5B  C4B  108.89  3.000
 0TS  O5B  C5B  C4B  109.24  3.000
 0TS  C6B  C5B  C4B  113.30  3.000
 0TS  H17  C6B  H16  106.95  3.000
 0TS  H17  C6B  O6B  107.84  3.000
 0TS  H16  C6B  O6B  111.67  3.000
 0TS  H17  C6B  C5B  108.44  3.000
 0TS  H16  C6B  C5B  109.12  3.000
 0TS  O6B  C6B  C5B  112.61  3.000
 0TS  H18  O2B  C2B  108.70  3.000
 0TS  H19  O3B  C3B  108.31  3.000
 0TS  C5B  O5B  C1B  112.70  3.000
 0TS  H20  O6B  C6B  107.75  3.000
 0TS  H21  C1C  S4B  108.61  3.000
 0TS  H21  C1C  O5C  110.83  3.000
 0TS  S4B  C1C  O5C  109.15  3.000
 0TS  H21  C1C  C2C  108.39  3.000
 0TS  S4B  C1C  C2C  109.80  3.000
 0TS  O5C  C1C  C2C  110.04  3.000
 0TS  H22  C2C  O2C  111.93  3.000
 0TS  H22  C2C  C3C  108.83  3.000
 0TS  O2C  C2C  C3C  106.97  3.000
 0TS  H22  C2C  C1C  108.60  3.000
 0TS  O2C  C2C  C1C  111.81  3.000
 0TS  C3C  C2C  C1C  108.61  3.000
 0TS  H23  C3C  O3C  111.13  3.000
 0TS  H23  C3C  C4C  107.46  3.000
 0TS  O3C  C3C  C4C  108.27  3.000
 0TS  H23  C3C  C2C  107.08  3.000
 0TS  C4C  C3C  C2C  111.12  3.000
 0TS  O3C  C3C  C2C  111.72  3.000
 0TS  H24  C4C  O4C  111.40  3.000
 0TS  H24  C4C  C5C  109.61  3.000
 0TS  O4C  C4C  C5C  109.31  3.000
 0TS  H24  C4C  C3C  108.82  3.000
 0TS  C5C  C4C  C3C  109.90  3.000
 0TS  O4C  C4C  C3C  107.78  3.000
 0TS  H25  C5C  O5C  110.06  3.000
 0TS  H25  C5C  C6C  108.54  3.000
 0TS  O5C  C5C  C6C  106.99  3.000
 0TS  H25  C5C  C4C  108.23  3.000
 0TS  O5C  C5C  C4C  109.76  3.000
 0TS  C6C  C5C  C4C  113.25  3.000
 0TS  H27  C6C  H26  107.69  3.000
 0TS  H27  C6C  O6C  111.63  3.000
 0TS  H26  C6C  O6C  110.00  3.000
 0TS  H27  C6C  C5C  109.48  3.000
 0TS  H26  C6C  C5C  109.24  3.000
 0TS  O6C  C6C  C5C  108.76  3.000
 0TS  H28  O2C  C2C  108.70  3.000
 0TS  H29  O3C  C3C  108.00  3.000
 0TS  C1D  O4C  C4C  117.90  3.000
 0TS  C5C  O5C  C1C  112.73  3.000
 0TS  H30  O6C  C6C  108.13  3.000
 0TS  H31  C1D  O5D  109.60  3.000
 0TS  H31  C1D  C2D  109.29  3.000
 0TS  O5D  C1D  C2D  109.56  3.000
 0TS  H31  C1D  O4C  111.46  3.000
 0TS  O5D  C1D  O4C  109.09  3.000
 0TS  C2D  C1D  O4C  107.79  3.000
 0TS  H32  C2D  O2D  111.52  3.000
 0TS  H32  C2D  C3D  109.01  3.000
 0TS  O2D  C2D  C3D  107.14  3.000
 0TS  H32  C2D  C1D  108.37  3.000
 0TS  O2D  C2D  C1D  111.89  3.000
 0TS  C3D  C2D  C1D  108.84  3.000
 0TS  H33  C3D  O3D  111.13  3.000
 0TS  H33  C3D  C4D  108.52  3.000
 0TS  O3D  C3D  C4D  108.85  3.000
 0TS  H33  C3D  C2D  106.59  3.000
 0TS  C4D  C3D  C2D  109.88  3.000
 0TS  O3D  C3D  C2D  111.81  3.000
 0TS  H34  C4D  S4D  103.37  3.000
 0TS  H34  C4D  C5D  108.29  3.000
 0TS  S4D  C4D  C5D  113.69  3.000
 0TS  H34  C4D  C3D  108.44  3.000
 0TS  C5D  C4D  C3D  110.19  3.000
 0TS  S4D  C4D  C3D  112.44  3.000
 0TS  H35  C5D  O5D  109.96  3.000
 0TS  H35  C5D  C6D  109.45  3.000
 0TS  O5D  C5D  C6D  107.09  3.000
 0TS  H35  C5D  C4D  108.94  3.000
 0TS  O5D  C5D  C4D  108.79  3.000
 0TS  C6D  C5D  C4D  112.59  3.000
 0TS  H37  C6D  H36  107.17  3.000
 0TS  H37  C6D  O6D  112.01  3.000
 0TS  H36  C6D  O6D  111.53  3.000
 0TS  H37  C6D  C5D  108.90  3.000
 0TS  H36  C6D  C5D  108.38  3.000
 0TS  O6D  C6D  C5D  108.75  3.000
 0TS  H38  O2D  C2D  108.72  3.000
 0TS  H39  O3D  C3D  108.09  3.000
 0TS  C5D  O5D  C1D  112.73  3.000
 0TS  H40  O6D  C6D  107.76  3.000
 0TS  H41  O4E  C4E  108.26  3.000
 0TS  H42  C4E  C3E  108.37  3.000
 0TS  H42  C4E  C5E  108.28  3.000
 0TS  C3E  C4E  C5E  109.46  3.000
 0TS  H42  C4E  O4E  111.08  3.000
 0TS  C5E  C4E  O4E  108.41  3.000
 0TS  C3E  C4E  O4E  111.20  3.000
 0TS  H43  C5E  C6E  108.81  3.000
 0TS  H43  C5E  O5E  109.82  3.000
 0TS  C6E  C5E  O5E  107.54  3.000
 0TS  H43  C5E  C4E  108.95  3.000
 0TS  O5E  C5E  C4E  108.38  3.000
 0TS  C6E  C5E  C4E  113.31  3.000
 0TS  C1E  O5E  C5E  112.51  3.000
 0TS  H45  C6E  H44  107.21  3.000
 0TS  H45  C6E  O6E  111.94  3.000
 0TS  H44  C6E  O6E  111.69  3.000
 0TS  H45  C6E  C5E  108.96  3.000
 0TS  H44  C6E  C5E  108.61  3.000
 0TS  O6E  C6E  C5E  108.35  3.000
 0TS  H46  O6E  C6E  108.15  3.000
 0TS  H47  C3E  C2E  107.68  3.000
 0TS  H47  C3E  O3E  110.76  3.000
 0TS  C2E  C3E  O3E  111.69  3.000
 0TS  H47  C3E  C4E  107.43  3.000
 0TS  C2E  C3E  C4E  111.86  3.000
 0TS  O3E  C3E  C4E  107.37  3.000
 0TS  H48  O3E  C3E  108.59  3.000
 0TS  H49  C2E  C1E  108.54  3.000
 0TS  H49  C2E  O2E  111.74  3.000
 0TS  C1E  C2E  O2E  112.38  3.000
 0TS  H49  C2E  C3E  108.87  3.000
 0TS  C1E  C2E  C3E  107.81  3.000
 0TS  O2E  C2E  C3E  107.37  3.000
 0TS  H50  O2E  C2E  109.35  3.000
 0TS  H51  C1E  S4D  109.07  3.000
 0TS  H51  C1E  C2E  108.76  3.000
 0TS  S4D  C1E  C2E  109.89  3.000
 0TS  H51  C1E  O5E  110.79  3.000
 0TS  S4D  C1E  O5E  108.86  3.000
 0TS  C2E  C1E  O5E  109.46  3.000
 0TS  C1C  S4B  C4B  102.06  3.000
 0TS  C1E  S4D  C4D  103.01  3.000
 0TS  H52  S1A  C1A   97.80  3.000

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
 0TS  chir_01  C1A  C2A  O5A  S1A  negativ
 0TS  chir_02  C2A  O2A  C1A  C3A  negativ
 0TS  chir_03  C3A  O3A  C2A  C4A  positiv
 0TS  chir_04  C4A  O4A  C5A  C3A  positiv
 0TS  chir_05  C5A  O5A  C4A  C6A  negativ
 0TS  chir_06  C1B  O5B  O4A  C2B  negativ
 0TS  chir_07  C2B  O2B  C1B  C3B  negativ
 0TS  chir_08  C3B  O3B  C2B  C4B  positiv
 0TS  chir_09  C4B  S4B  C5B  C3B  positiv
 0TS  chir_10  C5B  O5B  C4B  C6B  negativ
 0TS  chir_11  C1C  S4B  O5C  C2C  positiv
 0TS  chir_12  C2C  O2C  C1C  C3C  negativ
 0TS  chir_13  C3C  O3C  C2C  C4C  positiv
 0TS  chir_14  C4C  O4C  C5C  C3C  positiv
 0TS  chir_15  C5C  O5C  C4C  C6C  negativ
 0TS  chir_16  C1D  O5D  O4C  C2D  negativ
 0TS  chir_17  C2D  O2D  C1D  C3D  negativ
 0TS  chir_18  C3D  O3D  C2D  C4D  positiv
 0TS  chir_19  C4D  S4D  C5D  C3D  positiv
 0TS  chir_20  C5D  O5D  C4D  C6D  negativ
 0TS  chir_21  C4E  O4E  C3E  C5E  negativ
 0TS  chir_22  C5E  O5E  C4E  C6E  negativ
 0TS  chir_23  C3E  O3E  C4E  C2E  negativ
 0TS  chir_24  C2E  O2E  C3E  C1E  positiv
 0TS  chir_25  C1E  S4D  O5E  C2E  positiv

