# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 10:16:09 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[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
 X5S  X5S  beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose  saccharide  88  46  .  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_X5S
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
 X5S  O21   O  OH1   0  -0.656   -9.2607  -0.5038   2.5052
 X5S  C21   C  CH1   0   0.024  -10.1613   0.1053   1.6221
 X5S  C31   C  CH1   0   0.019  -11.3348  -0.8387   1.4050
 X5S  O31   O  OH1   0  -0.667  -12.0074  -0.9995   2.6272
 X5S  C41   C  CH1   0  -0.007  -12.2480  -0.2803   0.3204
 X5S  O41   O  OH1   0  -0.670  -13.2494  -1.2409   0.0771
 X5S  C51   C  CH2   0  -0.224  -11.4390   0.0071  -0.9398
 X5S  O51   O  O2    0  -0.464  -10.3893   0.9147  -0.6629
 X5S  C11   C  CH1   0  -0.125   -9.4869   0.3946   0.2725
 X5S  S42   S  S2    0   0.027   -8.1646   1.6055   0.5215
 X5S  C42   C  CH1   0  -0.459   -6.8146   0.8577  -0.4404
 X5S  C32   C  CH1   0   0.065   -5.7794   1.9250  -0.7638
 X5S  O32   O  OH1   0  -0.656   -6.3771   2.9153  -1.5525
 X5S  C22   C  CH1   0   0.016   -4.6025   1.2623  -1.4787
 X5S  O22   O  OH1   0  -0.660   -3.6153   2.2423  -1.6524
 X5S  C52   C  CH2   0  -0.164   -6.1534  -0.2621   0.3532
 X5S  O52   O  O2    0  -0.460   -5.0890  -0.8398  -0.3762
 X5S  C12   C  CH1   0  -0.126   -4.0746   0.0908  -0.6431
 X5S  S43   S  S2    0   0.031   -2.7525  -0.7472  -1.5504
 X5S  C43   C  CH1   0  -0.460   -1.4594  -0.8595  -0.2762
 X5S  C33   C  CH1   0   0.065   -0.4246  -1.8884  -0.7081
 X5S  O33   O  OH1   0  -0.656   -1.0413  -3.1414  -0.8071
 X5S  C23   C  CH1   0   0.016    0.7167  -1.8923   0.3094
 X5S  O23   O  OH1   0  -0.660    1.7059  -2.7567  -0.1798
 X5S  C53   C  CH2   0  -0.165   -0.7803   0.4918  -0.0889
 X5S  O53   O  O2    0  -0.460    0.2487   0.4139   0.8768
 X5S  C13   C  CH1   0  -0.125    1.2628  -0.4716   0.4858
 X5S  S13   S  S2    0   0.031    2.5420  -0.4713   1.7653
 X5S  C44   C  CH1   0  -0.459    3.8939   0.4112   0.9288
 X5S  C34   C  CH1   0   0.064    4.8967   0.8735   1.9768
 X5S  O34   O  OH1   0  -0.656    4.2649   1.7640   2.8530
 X5S  C24   C  CH1   0   0.016    6.0874   1.5179   1.2678
 X5S  O24   O  OH1   0  -0.660    7.0427   1.8209   2.2477
 X5S  C54   C  CH2   0  -0.166    4.5980  -0.5067  -0.0637
 X5S  O54   O  O2    0  -0.459    5.6724   0.1606  -0.6951
 X5S  C14   C  CH1   0  -0.127    6.6560   0.5488   0.2254
 X5S  S45   S  S2    0   0.027    8.0013   1.3564  -0.6735
 X5S  C45   C  CH1   0  -0.455    9.2759   0.0594  -0.6400
 X5S  C55   C  CH2   0  -0.168    9.9257  -0.0182   0.7370
 X5S  O55   O  O2    0  -0.485   10.9312  -1.0032   0.7577
 X5S  C15   C  CH1   0   0.266   11.9914  -0.6985  -0.1203
 X5S  O15   O  OH1   0  -0.660   12.9308  -1.7035  -0.0416
 X5S  C25   C  CH1   0  -0.027   11.4751  -0.6367  -1.5576
 X5S  O25   O  OH1   0  -0.670   12.4843  -0.2311  -2.4479
 X5S  C35   C  CH1   0   0.058   10.3440   0.3839  -1.6742
 X5S  O35   O  OH1   0  -0.658    9.7646   0.3764  -2.9495
 X5S  HO21  H  HOH1  0   0.447   -8.5366   0.1152   2.6584
 X5S  H21   H  HCH1  0   0.227  -10.5471   1.0551   2.0250
 X5S  H31   H  HCH1  0   0.211  -10.9331  -1.8024   1.0471
 X5S  HO31  H  HOH1  0   0.451  -12.7702  -1.5664   2.4713
 X5S  H41   H  HCH1  0   0.224  -12.6834   0.6620   0.6818
 X5S  HO41  H  HOH1  0   0.462  -13.9833  -0.8151  -0.3759
 X5S  H51   H  HCH2  0   0.217  -11.0473  -0.9326  -1.3547
 X5S  H51A  H  HCH2  0   0.253  -12.0646   0.4743  -1.7019
 X5S  H11   H  HCH1  0   0.259   -9.0338  -0.5372  -0.0984
 X5S  H42   H  HCH1  0   0.303   -7.2329   0.4658  -1.3726
 X5S  H32   H  HCH1  0   0.223   -5.4021   2.3441   0.1845
 X5S  HO32  H  HOH1  0   0.456   -5.7189   3.5945  -1.7338
 X5S  H22   H  HCH1  0   0.234   -4.9631   0.8703  -2.4419
 X5S  HO22  H  HOH1  0   0.455   -2.9277   1.8824  -2.2247
 X5S  H52   H  HCH2  0   0.223   -5.7993   0.1330   1.3159
 X5S  H52A  H  HCH2  0   0.259   -6.8615  -1.0645   0.5613
 X5S  H12   H  HCH1  0   0.262   -3.6510   0.4843   0.2935
 X5S  H43   H  HCH1  0   0.303   -1.9251  -1.1818   0.6600
 X5S  H33   H  HCH1  0   0.222   -0.0044  -1.5739  -1.6785
 X5S  HO33  H  HOH1  0   0.455   -0.3775  -3.7827  -1.0827
 X5S  H23   H  HCH1  0   0.235    0.3156  -2.2344   1.2752
 X5S  HO23  H  HOH1  0   0.455    2.3545  -2.9054   0.5180
 X5S  H53   H  HCH2  0   0.223   -0.3873   0.8386  -1.0545
 X5S  H53A  H  HCH2  0   0.260   -1.4887   1.2385   0.2696
 X5S  H13   H  HCH1  0   0.261    1.7197  -0.1456  -0.4608
 X5S  H44   H  HCH1  0   0.303    3.4760   1.2798   0.4115
 X5S  H34   H  HCH1  0   0.223    5.2702  -0.0166   2.5112
 X5S  HO34  H  HOH1  0   0.456    4.8969   2.0163   3.5342
 X5S  H24   H  HCH1  0   0.234    5.7322   2.4219   0.7496
 X5S  HO24  H  HOH1  0   0.454    7.7527   2.3243   1.8321
 X5S  H54   H  HCH2  0   0.222    4.9501  -1.4054   0.4622
 X5S  H54A  H  HCH2  0   0.260    3.9198  -0.8270  -0.8544
 X5S  H14   H  HCH1  0   0.261    7.0683  -0.3279   0.7475
 X5S  H45   H  HCH1  0   0.300    8.8028  -0.8946  -0.8915
 X5S  H55   H  HCH2  0   0.218   10.3296   0.9699   0.9999
 X5S  H55A  H  HCH2  0   0.257    9.1943  -0.2868   1.4993
 X5S  H15   H  HCH1  0   0.193   12.4186   0.2822   0.1537
 X5S  HO15  H  HOH1  0   0.468   13.5058  -1.5543   0.7162
 X5S  H25   H  HCH1  0   0.227   11.0771  -1.6282  -1.8224
 X5S  HO25  H  HOH1  0   0.459   13.1048  -0.9571  -2.5663
 X5S  H35   H  HCH1  0   0.219   10.7625   1.3760  -1.4344
 X5S  HO35  H  HOH1  0   0.454   10.4531   0.5766  -3.5929

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
 X5S  O21  C21   single  1.401  0.020  1.401
 X5S  O21  HO21  single  0.850  0.020  0.980
 X5S  C21  C11   single  1.536  0.020  1.536
 X5S  C21  C31   single  1.522  0.020  1.522
 X5S  C21  H21   single  0.970  0.020  1.090
 X5S  O31  C31   single  1.404  0.020  1.404
 X5S  C31  C41   single  1.524  0.020  1.524
 X5S  C31  H31   single  0.970  0.020  1.090
 X5S  O31  HO31  single  0.850  0.020  0.980
 X5S  C41  C51   single  1.525  0.020  1.525
 X5S  C41  O41   single  1.409  0.020  1.409
 X5S  C41  H41   single  0.970  0.020  1.090
 X5S  O41  HO41  single  0.850  0.020  0.980
 X5S  O51  C51   single  1.415  0.020  1.415
 X5S  C51  H51   single  0.970  0.020  1.090
 X5S  C51  H51A  single  0.970  0.020  1.090
 X5S  C11  O51   single  1.400  0.020  1.400
 X5S  S42  C11   single  1.810  0.020  1.810
 X5S  C11  H11   single  0.970  0.020  1.090
 X5S  C42  S42   single  1.818  0.020  1.818
 X5S  C52  C42   single  1.523  0.020  1.523
 X5S  C42  C32   single  1.522  0.020  1.522
 X5S  C42  H42   single  0.970  0.020  1.090
 X5S  C22  C32   single  1.528  0.020  1.528
 X5S  C32  O32   single  1.400  0.020  1.400
 X5S  C32  H32   single  0.970  0.020  1.090
 X5S  O32  HO32  single  0.850  0.020  0.980
 X5S  C12  C22   single  1.533  0.020  1.533
 X5S  O22  C22   single  1.402  0.020  1.402
 X5S  C22  H22   single  0.970  0.020  1.090
 X5S  O22  HO22  single  0.850  0.020  0.980
 X5S  O52  C52   single  1.414  0.020  1.414
 X5S  C52  H52   single  0.970  0.020  1.090
 X5S  C52  H52A  single  0.970  0.020  1.090
 X5S  C12  O52   single  1.402  0.020  1.402
 X5S  S43  C12   single  1.809  0.020  1.809
 X5S  C12  H12   single  0.970  0.020  1.090
 X5S  C43  S43   single  1.819  0.020  1.819
 X5S  C33  C43   single  1.522  0.020  1.522
 X5S  C53  C43   single  1.524  0.020  1.524
 X5S  C43  H43   single  0.970  0.020  1.090
 X5S  C23  C33   single  1.529  0.020  1.529
 X5S  C33  O33   single  1.400  0.020  1.400
 X5S  C33  H33   single  0.970  0.020  1.090
 X5S  O33  HO33  single  0.850  0.020  0.980
 X5S  O23  C23   single  1.402  0.020  1.402
 X5S  C13  C23   single  1.532  0.020  1.532
 X5S  C23  H23   single  0.970  0.020  1.090
 X5S  O23  HO23  single  0.850  0.020  0.980
 X5S  O53  C53   single  1.413  0.020  1.413
 X5S  C53  H53   single  0.970  0.020  1.090
 X5S  C53  H53A  single  0.970  0.020  1.090
 X5S  C13  O53   single  1.402  0.020  1.402
 X5S  S13  C13   single  1.809  0.020  1.809
 X5S  C13  H13   single  0.970  0.020  1.090
 X5S  C44  S13   single  1.818  0.020  1.818
 X5S  C54  C44   single  1.524  0.020  1.524
 X5S  C34  C44   single  1.522  0.020  1.522
 X5S  C44  H44   single  0.970  0.020  1.090
 X5S  C24  C34   single  1.528  0.020  1.528
 X5S  C34  O34   single  1.400  0.020  1.400
 X5S  C34  H34   single  0.970  0.020  1.090
 X5S  O34  HO34  single  0.850  0.020  0.980
 X5S  C14  C24   single  1.533  0.020  1.533
 X5S  O24  C24   single  1.402  0.020  1.402
 X5S  C24  H24   single  0.970  0.020  1.090
 X5S  O24  HO24  single  0.850  0.020  0.980
 X5S  O54  C54   single  1.414  0.020  1.414
 X5S  C54  H54   single  0.970  0.020  1.090
 X5S  C54  H54A  single  0.970  0.020  1.090
 X5S  C14  O54   single  1.402  0.020  1.402
 X5S  S45  C14   single  1.808  0.020  1.808
 X5S  C14  H14   single  0.970  0.020  1.090
 X5S  C45  S45   single  1.819  0.020  1.819
 X5S  C55  C45   single  1.525  0.020  1.525
 X5S  C45  C35   single  1.522  0.020  1.522
 X5S  C45  H45   single  0.970  0.020  1.090
 X5S  O55  C55   single  1.408  0.020  1.408
 X5S  C55  H55   single  0.970  0.020  1.090
 X5S  C55  H55A  single  0.970  0.020  1.090
 X5S  O55  C15   single  1.410  0.020  1.410
 X5S  O15  C15   single  1.378  0.020  1.378
 X5S  C15  C25   single  1.528  0.020  1.528
 X5S  C15  H15   single  0.970  0.020  1.090
 X5S  O15  HO15  single  0.850  0.020  0.980
 X5S  C25  O25   single  1.406  0.020  1.406
 X5S  C25  C35   single  1.528  0.020  1.528
 X5S  C25  H25   single  0.970  0.020  1.090
 X5S  O25  HO25  single  0.850  0.020  0.980
 X5S  C35  O35   single  1.401  0.020  1.401
 X5S  C35  H35   single  0.970  0.020  1.090
 X5S  O35  HO35  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
 X5S  HO21  O21  C21  107.68  3.000
 X5S  H21   C21  C11  108.22  3.000
 X5S  H21   C21  C31  108.49  3.000
 X5S  C11   C21  C31  109.28  3.000
 X5S  H21   C21  O21  111.69  3.000
 X5S  C31   C21  O21  108.42  3.000
 X5S  C11   C21  O21  110.70  3.000
 X5S  H31   C31  C41  107.89  3.000
 X5S  H31   C31  O31  110.89  3.000
 X5S  C41   C31  O31  111.99  3.000
 X5S  H31   C31  C21  107.90  3.000
 X5S  C41   C31  C21  109.66  3.000
 X5S  O31   C31  C21  108.44  3.000
 X5S  HO31  O31  C31  107.81  3.000
 X5S  H41   C41  C51  108.68  3.000
 X5S  H41   C41  O41  111.09  3.000
 X5S  C51   C41  O41  111.28  3.000
 X5S  H41   C41  C31  108.51  3.000
 X5S  O41   C41  C31  107.40  3.000
 X5S  C51   C41  C31  109.84  3.000
 X5S  HO41  O41  C41  108.77  3.000
 X5S  H51A  C51  H51  107.86  3.000
 X5S  H51A  C51  O51  106.71  3.000
 X5S  H51   C51  O51  110.97  3.000
 X5S  H51A  C51  C41  110.71  3.000
 X5S  H51   C51  C41  109.86  3.000
 X5S  O51   C51  C41  110.66  3.000
 X5S  C11   O51  C51  111.76  3.000
 X5S  H11   C11  S42  108.18  3.000
 X5S  H11   C11  O51  110.78  3.000
 X5S  S42   C11  O51  108.32  3.000
 X5S  H11   C11  C21  108.50  3.000
 X5S  S42   C11  C21  109.02  3.000
 X5S  O51   C11  C21  111.96  3.000
 X5S  C42   S42  C11  101.21  3.000
 X5S  H42   C42  C52  110.27  3.000
 X5S  H42   C42  C32  109.27  3.000
 X5S  C52   C42  C32  109.33  3.000
 X5S  H42   C42  S42  108.31  3.000
 X5S  C32   C42  S42  109.21  3.000
 X5S  C52   C42  S42  110.43  3.000
 X5S  H32   C32  C22  107.66  3.000
 X5S  H32   C32  O32  111.19  3.000
 X5S  C22   C32  O32  111.84  3.000
 X5S  H32   C32  C42  108.44  3.000
 X5S  O32   C32  C42  108.99  3.000
 X5S  C22   C32  C42  108.62  3.000
 X5S  HO32  O32  C32  108.25  3.000
 X5S  H22   C22  C12  108.52  3.000
 X5S  H22   C22  O22  111.80  3.000
 X5S  C12   C22  O22  111.06  3.000
 X5S  H22   C22  C32  108.15  3.000
 X5S  O22   C22  C32  107.29  3.000
 X5S  C12   C22  C32  109.98  3.000
 X5S  HO22  O22  C22  108.35  3.000
 X5S  H52A  C52  H52  107.85  3.000
 X5S  H52A  C52  O52  106.67  3.000
 X5S  H52   C52  O52  110.87  3.000
 X5S  H52A  C52  C42  111.01  3.000
 X5S  H52   C52  C42  109.38  3.000
 X5S  O52   C52  C42  111.00  3.000
 X5S  C12   O52  C52  111.82  3.000
 X5S  H12   C12  S43  108.13  3.000
 X5S  H12   C12  O52  110.72  3.000
 X5S  S43   C12  O52  108.46  3.000
 X5S  H12   C12  C22  108.85  3.000
 X5S  S43   C12  C22  109.41  3.000
 X5S  O52   C12  C22  111.21  3.000
 X5S  C43   S43  C12  101.35  3.000
 X5S  H43   C43  C53  110.22  3.000
 X5S  H43   C43  C33  109.46  3.000
 X5S  C53   C43  C33  109.36  3.000
 X5S  H43   C43  S43  108.36  3.000
 X5S  C53   C43  S43  110.38  3.000
 X5S  C33   C43  S43  109.04  3.000
 X5S  H33   C33  C23  107.56  3.000
 X5S  H33   C33  O33  111.14  3.000
 X5S  C23   C33  O33  111.93  3.000
 X5S  H33   C33  C43  108.42  3.000
 X5S  O33   C33  C43  109.01  3.000
 X5S  C23   C33  C43  108.69  3.000
 X5S  HO33  O33  C33  108.22  3.000
 X5S  H23   C23  C13  108.49  3.000
 X5S  H23   C23  O23  111.83  3.000
 X5S  C13   C23  O23  111.13  3.000
 X5S  H23   C23  C33  108.23  3.000
 X5S  C13   C23  C33  109.89  3.000
 X5S  O23   C23  C33  107.22  3.000
 X5S  HO23  O23  C23  108.50  3.000
 X5S  H53A  C53  H53  107.79  3.000
 X5S  H53A  C53  O53  106.63  3.000
 X5S  H53   C53  O53  110.94  3.000
 X5S  H53A  C53  C43  110.99  3.000
 X5S  H53   C53  C43  109.34  3.000
 X5S  O53   C53  C43  111.07  3.000
 X5S  C13   O53  C53  111.77  3.000
 X5S  H13   C13  S13  108.34  3.000
 X5S  H13   C13  O53  110.68  3.000
 X5S  S13   C13  O53  108.30  3.000
 X5S  H13   C13  C23  108.88  3.000
 X5S  S13   C13  C23  109.49  3.000
 X5S  O53   C13  C23  111.10  3.000
 X5S  C44   S13  C13  101.56  3.000
 X5S  H44   C44  C54  110.28  3.000
 X5S  H44   C44  C34  109.64  3.000
 X5S  C54   C44  C34  109.08  3.000
 X5S  H44   C44  S13  108.59  3.000
 X5S  C34   C44  S13  108.69  3.000
 X5S  C54   C44  S13  110.53  3.000
 X5S  H34   C34  C24  107.53  3.000
 X5S  H34   C34  O34  111.27  3.000
 X5S  C24   C34  O34  111.95  3.000
 X5S  H34   C34  C44  108.15  3.000
 X5S  O34   C34  C44  109.07  3.000
 X5S  C24   C34  C44  108.78  3.000
 X5S  HO34  O34  C34  108.25  3.000
 X5S  H24   C24  C14  108.59  3.000
 X5S  H24   C24  O24  111.81  3.000
 X5S  C14   C24  O24  111.05  3.000
 X5S  H24   C24  C34  108.26  3.000
 X5S  O24   C24  C34  107.33  3.000
 X5S  C14   C24  C34  109.75  3.000
 X5S  HO24  O24  C24  108.26  3.000
 X5S  H54A  C54  H54  107.83  3.000
 X5S  H54A  C54  O54  106.72  3.000
 X5S  H54   C54  O54  110.86  3.000
 X5S  H54A  C54  C44  111.22  3.000
 X5S  H54   C54  C44  109.19  3.000
 X5S  O54   C54  C44  110.96  3.000
 X5S  C14   O54  C54  111.76  3.000
 X5S  H14   C14  S45  108.23  3.000
 X5S  H14   C14  O54  110.72  3.000
 X5S  S45   C14  O54  108.62  3.000
 X5S  H14   C14  C24  108.67  3.000
 X5S  S45   C14  C24  109.37  3.000
 X5S  O54   C14  C24  111.18  3.000
 X5S  C45   S45  C14  101.17  3.000
 X5S  H45   C45  C35  109.47  3.000
 X5S  H45   C45  C55  110.34  3.000
 X5S  C35   C45  C55  109.00  3.000
 X5S  H45   C45  S45  108.33  3.000
 X5S  C35   C45  S45  109.10  3.000
 X5S  C55   C45  S45  110.58  3.000
 X5S  H55A  C55  H55  107.51  3.000
 X5S  H55A  C55  O55  107.25  3.000
 X5S  H55   C55  O55  111.28  3.000
 X5S  H55A  C55  C45  110.99  3.000
 X5S  H55   C55  C45  109.08  3.000
 X5S  O55   C55  C45  110.69  3.000
 X5S  C15   O55  C55  112.13  3.000
 X5S  H15   C15  C25  109.15  3.000
 X5S  H15   C15  O15  111.70  3.000
 X5S  C25   C15  O15  108.27  3.000
 X5S  H15   C15  O55  109.17  3.000
 X5S  C25   C15  O55  109.90  3.000
 X5S  O15   C15  O55  108.63  3.000
 X5S  HO15  O15  C15  109.81  3.000
 X5S  H25   C25  C35  108.40  3.000
 X5S  H25   C25  O25  111.54  3.000
 X5S  C35   C25  O25  106.88  3.000
 X5S  H25   C25  C15  108.17  3.000
 X5S  C35   C25  C15  110.42  3.000
 X5S  O25   C25  C15  111.39  3.000
 X5S  HO25  O25  C25  108.85  3.000
 X5S  H35   C35  O35  111.07  3.000
 X5S  H35   C35  C25  107.66  3.000
 X5S  O35   C35  C25  111.85  3.000
 X5S  H35   C35  C45  108.08  3.000
 X5S  O35   C35  C45  109.10  3.000
 X5S  C25   C35  C45  108.98  3.000
 X5S  HO35  O35  C35  108.14  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
 X5S  Var_01  H51  C51  O51  C11  -60.45  30.0  1
 X5S  Var_02  H53  C53  O53  C13  -59.74  30.0  1
 X5S  Var_03  H54  C54  O54  C14  -59.19  30.0  1
 X5S  Var_04  H55  C55  O55  C15  -57.92  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
 X5S  chir_01  C21  O21  C11  C31  negativ
 X5S  chir_02  C31  O31  C21  C41  positiv
 X5S  chir_03  C41  O41  C31  C51  negativ
 X5S  chir_04  C11  S42  O51  C21  positiv
 X5S  chir_05  C42  S42  C52  C32  positiv
 X5S  chir_06  C32  O32  C42  C22  negativ
 X5S  chir_07  C22  O22  C32  C12  positiv
 X5S  chir_08  C12  S43  O52  C22  positiv
 X5S  chir_09  C43  S43  C33  C53  negativ
 X5S  chir_10  C33  O33  C43  C23  negativ
 X5S  chir_11  C23  O23  C33  C13  positiv
 X5S  chir_12  C13  S13  O53  C23  positiv
 X5S  chir_13  C44  S13  C54  C34  positiv
 X5S  chir_14  C34  O34  C44  C24  negativ
 X5S  chir_15  C24  O24  C34  C14  positiv
 X5S  chir_16  C14  S45  O54  C24  positiv
 X5S  chir_17  C45  S45  C55  C35  positiv
 X5S  chir_18  C15  O55  O15  C25  negativ
 X5S  chir_19  C25  O25  C15  C35  negativ
 X5S  chir_20  C35  O35  C25  C45  positiv

