# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 10:18:26 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "OC[C@H]1O[C@H](O[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)O[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](O)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
 CEX  CEX  (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol  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_CEX
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
 CEX  C1A   C  CH1   0   0.223   5.5228   4.7287  -0.0140
 CEX  O1A   O  OH1   0  -0.662   4.4102   4.8658  -0.8324
 CEX  C1B   C  CH1   0   0.217   5.4332  -0.4099   1.3455
 CEX  C1C   C  CH1   0   0.213   1.4928  -3.9238   0.7284
 CEX  C1D   C  CH1   0   0.208  -3.4254  -3.0974  -1.0774
 CEX  C1E   C  CH1   0   0.214  -6.1146   1.4567  -1.5777
 CEX  C2A   C  CH1   0  -0.010   6.5162   3.7774  -0.6838
 CEX  O2A   O  OH1   0  -0.668   6.8175   4.1472  -2.0042
 CEX  C2B   C  CH1   0  -0.004   5.6499  -1.5999   0.4101
 CEX  O2B   O  OH1   0  -0.691   6.5702  -1.3389  -0.6136
 CEX  C2C   C  CH1   0  -0.004   1.0498  -4.5433  -0.5991
 CEX  O2C   O  OH1   0  -0.692   2.1092  -4.7689  -1.4878
 CEX  C2D   C  CH1   0   0.004  -3.8084  -2.6204  -2.4788
 CEX  O2D   O  OH1   0  -0.695  -2.9435  -3.0791  -3.4823
 CEX  C2E   C  CH1   0  -0.004  -5.8721   2.5623  -2.6080
 CEX  O2E   O  OH1   0  -0.692  -5.4369   2.0696  -3.8473
 CEX  C3A   C  CH1   0   0.015   5.9511   2.3640  -0.7126
 CEX  O3A   O  OH1   0  -0.673   6.9045   1.4418  -1.1953
 CEX  C3B   C  CH1   0   0.010   4.3028  -2.0671  -0.1323
 CEX  O3B   O  OH1   0  -0.675   4.4463  -3.2347  -0.9127
 CEX  C3C   C  CH1   0   0.011  -0.0426  -3.6741  -1.2157
 CEX  O3C   O  OH1   0  -0.676  -0.5602  -4.2551  -2.3934
 CEX  C3D   C  CH1   0   0.010  -3.9180  -1.0982  -2.4793
 CEX  O3D   O  OH1   0  -0.674  -4.3655  -0.6183  -3.7282
 CEX  C3E   C  CH1   0  -0.012  -4.9203   3.6067  -2.0321
 CEX  O3E   O  OH1   0  -0.677  -4.7820   4.7128  -2.8950
 CEX  C4A   C  CH1   0   0.016   5.5615   1.9302   0.6942
 CEX  O4A   O  O2    0  -0.518   4.9442   0.6657   0.5957
 CEX  C4B   C  CH1   0   0.020   3.3584  -2.3867   1.0190
 CEX  O4B   O  O2    0  -0.518   2.0961  -2.6894   0.4652
 CEX  C4C   C  CH1   0   0.022  -1.1926  -3.5244  -0.2296
 CEX  O4C   O  O2    0  -0.518  -2.1388  -2.6359  -0.7838
 CEX  C4D   C  CH1   0   0.023  -4.9214  -0.6558  -1.4232
 CEX  O4D   O  O2    0  -0.518  -4.9186   0.7549  -1.3879
 CEX  C4E   C  CH1   0   0.036  -5.4715   4.1276  -0.7104
 CEX  O4E   O  OH1   0  -0.673  -4.5699   5.0038  -0.0791
 CEX  C5A   C  CH1   0  -0.005   4.6079   2.9602   1.3106
 CEX  O5A   O  O2    0  -0.502   5.2048   4.2459   1.2654
 CEX  C5B   C  CH1   0  -0.007   3.2553  -1.1779   1.9587
 CEX  O5B   O  O2    0  -0.496   4.5531  -0.7648   2.3653
 CEX  C5C   C  CH1   0  -0.008  -0.6675  -2.9727   1.1008
 CEX  O5C   O  O2    0  -0.495   0.3968  -3.7856   1.5771
 CEX  C5D   C  CH1   0  -0.010  -4.5244  -1.2327  -0.0570
 CEX  O5D   O  O2    0  -0.495  -4.3597  -2.6421  -0.1495
 CEX  C5E   C  CH1   0  -0.015  -5.7323   2.9562   0.2368
 CEX  O5E   O  O2    0  -0.496  -6.5845   2.0045  -0.3860
 CEX  C6A   C  CH2   0  -0.187   4.3010   2.6673   2.7634
 CEX  O6A   O  OH1   0  -0.672   3.3592   3.6115   3.2194
 CEX  C6B   C  CH2   0  -0.188   2.4813  -1.4887   3.2212
 CEX  O6B   O  OH1   0  -0.663   2.3271  -0.2968   3.9570
 CEX  C6C   C  CH2   0  -0.189  -1.7252  -2.9639   2.1826
 CEX  O6C   O  OH1   0  -0.663  -1.1888  -2.3410   3.3270
 CEX  C6D   C  CH2   0  -0.192  -5.5815  -0.9920   0.9988
 CEX  O6D   O  OH1   0  -0.664  -5.0989  -1.4601   2.2373
 CEX  C6E   C  CH2   0  -0.159  -6.4169   3.3996   1.5130
 CEX  O6E   O  OH1   0  -0.663  -6.5215   2.2956   2.3799
 CEX  H1A   H  HCH1  0   0.236   6.0026   5.6976   0.1709
 CEX  HO1A  H  HOH1  0   0.463   3.8725   5.5955  -0.5065
 CEX  H1B   H  HCH1  0   0.258   6.3739  -0.1403   1.8398
 CEX  H1C   H  HCH1  0   0.260   2.1898  -4.5938   1.2456
 CEX  H1D   H  HCH1  0   0.260  -3.4644  -4.1920  -1.0270
 CEX  H1E   H  HCH1  0   0.253  -6.9046   0.7842  -1.9322
 CEX  H2A   H  HCH1  0   0.232   7.4196   3.7699  -0.0580
 CEX  HO2A  H  HOH1  0   0.460   7.4309   4.8880  -1.9881
 CEX  H2B   H  HCH1  0   0.240   6.0722  -2.4112   1.0145
 CEX  HO2B  H  HOH1  0   0.452   6.4857  -0.4193  -0.9178
 CEX  H2C   H  HCH1  0   0.239   0.6145  -5.5226  -0.3662
 CEX  HO2C  H  HOH1  0   0.452   2.7919  -4.0850  -1.3808
 CEX  HO2D  H  HOH1  0   0.453  -2.0658  -3.2738  -3.1138
 CEX  HO2E  H  HOH1  0   0.449  -4.8799   1.2850  -3.7189
 CEX  H3A   H  HCH1  0   0.232   5.0503   2.3477  -1.3421
 CEX  HO3A  H  HOH1  0   0.465   7.1021   1.6541  -2.1142
 CEX  H3B   H  HCH1  0   0.227   3.8512  -1.2642  -0.7322
 CEX  HO3B  H  HOH1  0   0.464   4.9853  -3.0185  -1.6819
 CEX  H3C   H  HCH1  0   0.226   0.3643  -2.6760  -1.4332
 CEX  HO3C  H  HOH1  0   0.463   0.1575  -4.3373  -3.0317
 CEX  H3D   H  HCH1  0   0.226  -2.9391  -0.6629  -2.2326
 CEX  HO3D  H  HOH1  0   0.463  -3.7001  -0.8329  -4.3915
 CEX  H3E   H  HCH1  0   0.213  -3.9409   3.1429  -1.8405
 CEX  HO3E  H  HOH1  0   0.454  -4.3124   4.4235  -3.6838
 CEX  H4A   H  HCH1  0   0.237   6.4708   1.8733   1.3109
 CEX  H4B   H  HCH1  0   0.241   3.7521  -3.2467   1.5802
 CEX  H4C   H  HCH1  0   0.241  -1.6433  -4.5123  -0.0528
 CEX  H4D   H  HCH1  0   0.238  -5.9187  -1.0343  -1.6950
 CEX  H4E   H  HCH1  0   0.209  -6.4321   4.6290  -0.9147
 CEX  HO4E  H  HOH1  0   0.454  -4.3874   5.7290  -0.6854
 CEX  H5A   H  HCH1  0   0.227   3.6676   2.9476   0.7425
 CEX  H5B   H  HCH1  0   0.233   2.7448  -0.3655   1.4238
 CEX  H5C   H  HCH1  0   0.233  -0.3207  -1.9425   0.9413
 CEX  H5D   H  HCH1  0   0.232  -3.5874  -0.7560   0.2633
 CEX  H5E   H  HCH1  0   0.228  -4.7695   2.4950   0.4983
 CEX  H6A   H  HCH2  0   0.235   3.9154   1.6488   2.8499
 CEX  H6AA  H  HCH2  0   0.192   5.2349   2.7113   3.3423
 CEX  HO6A  H  HOH1  0   0.455   3.0907   3.3568   4.1065
 CEX  H6B   H  HCH2  0   0.233   1.5126  -1.9144   2.9489
 CEX  H6BA  H  HCH2  0   0.195   3.0241  -2.2550   3.7934
 CEX  HO6B  H  HOH1  0   0.455   1.7760  -0.4900   4.7204
 CEX  H6C   H  HCH2  0   0.236  -2.6055  -2.4317   1.8157
 CEX  H6CA  H  HCH2  0   0.195  -2.0363  -3.9982   2.3880
 CEX  HO6C  H  HOH1  0   0.455  -1.9006  -2.2228   3.9620
 CEX  H6D   H  HCH2  0   0.239  -5.8088   0.0749   1.0397
 CEX  H6DA  H  HCH2  0   0.193  -6.5044  -1.5089   0.6972
 CEX  HO6D  H  HOH1  0   0.455  -5.7137  -1.1781   2.9200
 CEX  H6E   H  HCH2  0   0.211  -5.8251   4.2070   1.9570
 CEX  H6EA  H  HCH2  0   0.196  -7.4013   3.8196   1.2635
 CEX  HO6E  H  HOH1  0   0.456  -6.9412   2.5927   3.1921
 CEX  H2D   H  HCH1  0   0.235  -4.8032  -3.0308  -2.6934
 CEX  H2E   H  HCH1  0   0.233  -6.8391   3.0494  -2.7843

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
 CEX  O5A  C1A   single  1.404  0.020  1.404
 CEX  C1A  C2A   single  1.530  0.020  1.530
 CEX  C1A  O1A   single  1.388  0.020  1.388
 CEX  C1A  H1A   single  0.970  0.020  1.090
 CEX  O1A  HO1A  single  0.850  0.020  0.980
 CEX  O5B  C1B   single  1.393  0.020  1.393
 CEX  C1B  C2B   single  1.529  0.020  1.529
 CEX  C1B  O4A   single  1.399  0.020  1.399
 CEX  C1B  H1B   single  0.970  0.020  1.090
 CEX  O5C  C1C   single  1.393  0.020  1.393
 CEX  C1C  C2C   single  1.531  0.020  1.531
 CEX  C1C  O4B   single  1.399  0.020  1.399
 CEX  C1C  H1C   single  0.970  0.020  1.090
 CEX  O5D  C1D   single  1.393  0.020  1.393
 CEX  C1D  C2D   single  1.529  0.020  1.529
 CEX  C1D  O4C   single  1.398  0.020  1.398
 CEX  C1D  H1D   single  0.970  0.020  1.090
 CEX  O5E  C1E   single  1.393  0.020  1.393
 CEX  C1E  O4D   single  1.400  0.020  1.400
 CEX  C1E  C2E   single  1.530  0.020  1.530
 CEX  C1E  H1E   single  0.970  0.020  1.090
 CEX  C3A  C2A   single  1.522  0.020  1.522
 CEX  C2A  O2A   single  1.404  0.020  1.404
 CEX  C2A  H2A   single  0.970  0.020  1.090
 CEX  O2A  HO2A  single  0.850  0.020  0.980
 CEX  C3B  C2B   single  1.526  0.020  1.526
 CEX  C2B  O2B   single  1.401  0.020  1.401
 CEX  C2B  H2B   single  0.970  0.020  1.090
 CEX  O2B  HO2B  single  0.850  0.020  0.980
 CEX  C3C  C2C   single  1.526  0.020  1.526
 CEX  C2C  O2C   single  1.401  0.020  1.401
 CEX  C2C  H2C   single  0.970  0.020  1.090
 CEX  O2C  HO2C  single  0.850  0.020  0.980
 CEX  C3D  C2D   single  1.526  0.020  1.526
 CEX  C2D  O2D   single  1.402  0.020  1.402
 CEX  C2D  H2D   single  0.970  0.020  1.090
 CEX  O2D  HO2D  single  0.850  0.020  0.980
 CEX  C3E  C2E   single  1.526  0.020  1.526
 CEX  C2E  O2E   single  1.403  0.020  1.403
 CEX  C2E  H2E   single  0.970  0.020  1.090
 CEX  O2E  HO2E  single  0.850  0.020  0.980
 CEX  C4A  C3A   single  1.523  0.020  1.523
 CEX  C3A  O3A   single  1.411  0.020  1.411
 CEX  C3A  H3A   single  0.970  0.020  1.090
 CEX  O3A  HO3A  single  0.850  0.020  0.980
 CEX  C4B  C3B   single  1.523  0.020  1.523
 CEX  C3B  O3B   single  1.412  0.020  1.412
 CEX  C3B  H3B   single  0.970  0.020  1.090
 CEX  O3B  HO3B  single  0.850  0.020  0.980
 CEX  C4C  C3C   single  1.522  0.020  1.522
 CEX  C3C  O3C   single  1.412  0.020  1.412
 CEX  C3C  H3C   single  0.970  0.020  1.090
 CEX  O3C  HO3C  single  0.850  0.020  0.980
 CEX  C4D  C3D   single  1.522  0.020  1.522
 CEX  C3D  O3D   single  1.411  0.020  1.411
 CEX  C3D  H3D   single  0.970  0.020  1.090
 CEX  O3D  HO3D  single  0.850  0.020  0.980
 CEX  C4E  C3E   single  1.524  0.020  1.524
 CEX  C3E  O3E   single  1.410  0.020  1.410
 CEX  C3E  H3E   single  0.970  0.020  1.090
 CEX  O3E  HO3E  single  0.850  0.020  0.980
 CEX  O4A  C4A   single  1.411  0.020  1.411
 CEX  C5A  C4A   single  1.533  0.020  1.533
 CEX  C4A  H4A   single  0.970  0.020  1.090
 CEX  O4B  C4B   single  1.411  0.020  1.411
 CEX  C5B  C4B   single  1.535  0.020  1.535
 CEX  C4B  H4B   single  0.970  0.020  1.090
 CEX  C5C  C4C   single  1.533  0.020  1.533
 CEX  O4C  C4C   single  1.411  0.020  1.411
 CEX  C4C  H4C   single  0.970  0.020  1.090
 CEX  C5D  C4D   single  1.535  0.020  1.535
 CEX  O4D  C4D   single  1.411  0.020  1.411
 CEX  C4D  H4D   single  0.970  0.020  1.090
 CEX  C5E  C4E   single  1.529  0.020  1.529
 CEX  O4E  C4E   single  1.407  0.020  1.407
 CEX  C4E  H4E   single  0.970  0.020  1.090
 CEX  O4E  HO4E  single  0.850  0.020  0.980
 CEX  C6A  C5A   single  1.513  0.020  1.513
 CEX  C5A  O5A   single  1.418  0.020  1.418
 CEX  C5A  H5A   single  0.970  0.020  1.090
 CEX  C6B  C5B   single  1.513  0.020  1.513
 CEX  C5B  O5B   single  1.421  0.020  1.421
 CEX  C5B  H5B   single  0.970  0.020  1.090
 CEX  C6C  C5C   single  1.513  0.020  1.513
 CEX  C5C  O5C   single  1.421  0.020  1.421
 CEX  C5C  H5C   single  0.970  0.020  1.090
 CEX  C6D  C5D   single  1.513  0.020  1.513
 CEX  C5D  O5D   single  1.422  0.020  1.422
 CEX  C5D  H5D   single  0.970  0.020  1.090
 CEX  C6E  C5E   single  1.514  0.020  1.514
 CEX  C5E  O5E   single  1.421  0.020  1.421
 CEX  C5E  H5E   single  0.970  0.020  1.090
 CEX  O6A  C6A   single  1.409  0.020  1.409
 CEX  C6A  H6A   single  0.970  0.020  1.090
 CEX  C6A  H6AA  single  0.970  0.020  1.090
 CEX  O6A  HO6A  single  0.850  0.020  0.980
 CEX  O6B  C6B   single  1.409  0.020  1.409
 CEX  C6B  H6B   single  0.970  0.020  1.090
 CEX  C6B  H6BA  single  0.970  0.020  1.090
 CEX  O6B  HO6B  single  0.850  0.020  0.980
 CEX  O6C  C6C   single  1.409  0.020  1.409
 CEX  C6C  H6C   single  0.970  0.020  1.090
 CEX  C6C  H6CA  single  0.970  0.020  1.090
 CEX  O6C  HO6C  single  0.850  0.020  0.980
 CEX  O6D  C6D   single  1.409  0.020  1.409
 CEX  C6D  H6D   single  0.970  0.020  1.090
 CEX  C6D  H6DA  single  0.970  0.020  1.090
 CEX  O6D  HO6D  single  0.850  0.020  0.980
 CEX  O6E  C6E   single  1.408  0.020  1.408
 CEX  C6E  H6E   single  0.970  0.020  1.090
 CEX  C6E  H6EA  single  0.970  0.020  1.090
 CEX  O6E  HO6E  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
 CEX  H1A   C1A  O5A  104.43  3.000
 CEX  H1A   C1A  C2A  109.82  3.000
 CEX  O5A   C1A  C2A  109.40  3.000
 CEX  H1A   C1A  O1A  111.27  3.000
 CEX  C2A   C1A  O1A  108.89  3.000
 CEX  O5A   C1A  O1A  112.94  3.000
 CEX  HO1A  O1A  C1A  108.84  3.000
 CEX  H1B   C1B  O5B  105.95  3.000
 CEX  H1B   C1B  O4A  110.64  3.000
 CEX  O5B   C1B  O4A  111.55  3.000
 CEX  H1B   C1B  C2B  110.21  3.000
 CEX  O4A   C1B  C2B  108.66  3.000
 CEX  O5B   C1B  C2B  109.82  3.000
 CEX  H1C   C1C  O5C  105.87  3.000
 CEX  H1C   C1C  O4B  110.72  3.000
 CEX  O5C   C1C  O4B  111.50  3.000
 CEX  H1C   C1C  C2C  110.23  3.000
 CEX  O4B   C1C  C2C  108.59  3.000
 CEX  O5C   C1C  C2C  109.93  3.000
 CEX  H1D   C1D  O5D  105.77  3.000
 CEX  H1D   C1D  O4C  110.64  3.000
 CEX  O5D   C1D  O4C  111.68  3.000
 CEX  H1D   C1D  C2D  110.16  3.000
 CEX  O4C   C1D  C2D  108.66  3.000
 CEX  O5D   C1D  C2D  109.91  3.000
 CEX  H1E   C1E  O5E  105.95  3.000
 CEX  H1E   C1E  O4D  110.60  3.000
 CEX  O5E   C1E  O4D  111.67  3.000
 CEX  H1E   C1E  C2E  109.86  3.000
 CEX  O4D   C1E  C2E  108.55  3.000
 CEX  O5E   C1E  C2E  110.20  3.000
 CEX  H2A   C2A  C3A  108.03  3.000
 CEX  H2A   C2A  O2A  111.15  3.000
 CEX  C3A   C2A  O2A  107.85  3.000
 CEX  H2A   C2A  C1A  106.78  3.000
 CEX  O2A   C2A  C1A  112.79  3.000
 CEX  C3A   C2A  C1A  110.16  3.000
 CEX  HO2A  O2A  C2A  108.91  3.000
 CEX  H2B   C2B  C3B  108.03  3.000
 CEX  H2B   C2B  O2B  106.72  3.000
 CEX  C3B   C2B  O2B  112.16  3.000
 CEX  H2B   C2B  C1B  107.06  3.000
 CEX  O2B   C2B  C1B  113.27  3.000
 CEX  C3B   C2B  C1B  109.31  3.000
 CEX  HO2B  O2B  C2B  110.35  3.000
 CEX  H2C   C2C  C3C  108.08  3.000
 CEX  H2C   C2C  O2C  106.92  3.000
 CEX  C3C   C2C  O2C  112.13  3.000
 CEX  H2C   C2C  C1C  106.99  3.000
 CEX  O2C   C2C  C1C  113.36  3.000
 CEX  C3C   C2C  C1C  109.09  3.000
 CEX  HO2C  O2C  C2C  110.35  3.000
 CEX  H2D   C2D  C3D  107.93  3.000
 CEX  H2D   C2D  O2D  107.27  3.000
 CEX  C3D   C2D  O2D  111.74  3.000
 CEX  H2D   C2D  C1D  106.83  3.000
 CEX  O2D   C2D  C1D  113.54  3.000
 CEX  C3D   C2D  C1D  109.24  3.000
 CEX  HO2D  O2D  C2D  110.57  3.000
 CEX  H2E   C2E  C3E  107.85  3.000
 CEX  H2E   C2E  O2E  106.70  3.000
 CEX  C3E   C2E  O2E  112.35  3.000
 CEX  H2E   C2E  C1E  106.82  3.000
 CEX  O2E   C2E  C1E  112.97  3.000
 CEX  C3E   C2E  C1E  109.83  3.000
 CEX  HO2E  O2E  C2E  110.18  3.000
 CEX  H3A   C3A  C4A  108.37  3.000
 CEX  H3A   C3A  O3A  110.37  3.000
 CEX  C4A   C3A  O3A  107.61  3.000
 CEX  H3A   C3A  C2A  109.19  3.000
 CEX  O3A   C3A  C2A  111.24  3.000
 CEX  C4A   C3A  C2A  110.00  3.000
 CEX  HO3A  O3A  C3A  108.70  3.000
 CEX  H3B   C3B  C4B  108.13  3.000
 CEX  H3B   C3B  O3B  110.13  3.000
 CEX  C4B   C3B  O3B  107.90  3.000
 CEX  H3B   C3B  C2B  109.46  3.000
 CEX  O3B   C3B  C2B  111.10  3.000
 CEX  C4B   C3B  C2B  110.07  3.000
 CEX  HO3B  O3B  C3B  108.21  3.000
 CEX  H3C   C3C  C4C  108.56  3.000
 CEX  H3C   C3C  O3C  110.14  3.000
 CEX  C4C   C3C  O3C  107.70  3.000
 CEX  H3C   C3C  C2C  109.39  3.000
 CEX  O3C   C3C  C2C  111.42  3.000
 CEX  C4C   C3C  C2C  109.58  3.000
 CEX  HO3C  O3C  C3C  108.34  3.000
 CEX  H3D   C3D  C4D  108.43  3.000
 CEX  H3D   C3D  O3D  110.27  3.000
 CEX  C4D   C3D  O3D  107.83  3.000
 CEX  H3D   C3D  C2D  109.32  3.000
 CEX  O3D   C3D  C2D  111.25  3.000
 CEX  C4D   C3D  C2D  109.69  3.000
 CEX  HO3D  O3D  C3D  108.33  3.000
 CEX  H3E   C3E  C4E  108.36  3.000
 CEX  H3E   C3E  O3E  110.49  3.000
 CEX  C4E   C3E  O3E  107.35  3.000
 CEX  H3E   C3E  C2E  109.41  3.000
 CEX  O3E   C3E  C2E  111.55  3.000
 CEX  C4E   C3E  C2E  109.61  3.000
 CEX  HO3E  O3E  C3E  108.28  3.000
 CEX  H4A   C4A  C5A  108.87  3.000
 CEX  H4A   C4A  O4A  110.76  3.000
 CEX  C5A   C4A  O4A  110.99  3.000
 CEX  H4A   C4A  C3A  108.73  3.000
 CEX  C5A   C4A  C3A  109.83  3.000
 CEX  O4A   C4A  C3A  107.63  3.000
 CEX  C4A   O4A  C1B  119.91  3.000
 CEX  H4B   C4B  C5B  109.12  3.000
 CEX  H4B   C4B  O4B  110.65  3.000
 CEX  C5B   C4B  O4B  110.44  3.000
 CEX  H4B   C4B  C3B  109.14  3.000
 CEX  C5B   C4B  C3B  109.83  3.000
 CEX  O4B   C4B  C3B  107.64  3.000
 CEX  C4B   O4B  C1C  120.08  3.000
 CEX  H4C   C4C  C5C  108.91  3.000
 CEX  H4C   C4C  O4C  110.72  3.000
 CEX  C5C   C4C  O4C  110.11  3.000
 CEX  H4C   C4C  C3C  108.98  3.000
 CEX  O4C   C4C  C3C  108.30  3.000
 CEX  C5C   C4C  C3C  109.81  3.000
 CEX  C4C   O4C  C1D  119.45  3.000
 CEX  H4D   C4D  C5D  108.95  3.000
 CEX  H4D   C4D  O4D  110.59  3.000
 CEX  C5D   C4D  O4D  110.66  3.000
 CEX  H4D   C4D  C3D  109.02  3.000
 CEX  O4D   C4D  C3D  107.85  3.000
 CEX  C5D   C4D  C3D  109.74  3.000
 CEX  C4D   O4D  C1E  119.75  3.000
 CEX  H4E   C4E  C5E  108.33  3.000
 CEX  H4E   C4E  O4E  111.00  3.000
 CEX  C5E   C4E  O4E  107.97  3.000
 CEX  H4E   C4E  C3E  108.05  3.000
 CEX  O4E   C4E  C3E  111.73  3.000
 CEX  C5E   C4E  C3E  109.71  3.000
 CEX  HO4E  O4E  C4E  107.95  3.000
 CEX  H5A   C5A  C6A  108.70  3.000
 CEX  H5A   C5A  O5A  110.74  3.000
 CEX  C6A   C5A  O5A  106.94  3.000
 CEX  H5A   C5A  C4A  108.47  3.000
 CEX  O5A   C5A  C4A  109.54  3.000
 CEX  C6A   C5A  C4A  112.46  3.000
 CEX  C5A   O5A  C1A  115.86  3.000
 CEX  H5B   C5B  C6B  108.69  3.000
 CEX  H5B   C5B  O5B  110.41  3.000
 CEX  C6B   C5B  O5B  106.74  3.000
 CEX  H5B   C5B  C4B  108.40  3.000
 CEX  O5B   C5B  C4B  110.05  3.000
 CEX  C6B   C5B  C4B  112.55  3.000
 CEX  C5B   O5B  C1B  116.20  3.000
 CEX  H5C   C5C  C6C  108.61  3.000
 CEX  H5C   C5C  O5C  110.40  3.000
 CEX  C6C   C5C  O5C  106.69  3.000
 CEX  H5C   C5C  C4C  108.63  3.000
 CEX  O5C   C5C  C4C  109.96  3.000
 CEX  C6C   C5C  C4C  112.53  3.000
 CEX  C5C   O5C  C1C  116.22  3.000
 CEX  H5D   C5D  C6D  108.86  3.000
 CEX  H5D   C5D  O5D  110.49  3.000
 CEX  C6D   C5D  O5D  106.50  3.000
 CEX  H5D   C5D  C4D  108.47  3.000
 CEX  O5D   C5D  C4D  110.15  3.000
 CEX  C6D   C5D  C4D  112.36  3.000
 CEX  C5D   O5D  C1D  116.42  3.000
 CEX  H5E   C5E  C6E  108.57  3.000
 CEX  H5E   C5E  O5E  110.39  3.000
 CEX  C6E   C5E  O5E  107.12  3.000
 CEX  H5E   C5E  C4E  108.63  3.000
 CEX  O5E   C5E  C4E  110.11  3.000
 CEX  C6E   C5E  C4E  112.02  3.000
 CEX  C5E   O5E  C1E  115.85  3.000
 CEX  H6AA  C6A  H6A  107.18  3.000
 CEX  H6AA  C6A  O6A  111.74  3.000
 CEX  H6A   C6A  O6A  111.29  3.000
 CEX  H6AA  C6A  C5A  108.99  3.000
 CEX  H6A   C6A  C5A  109.15  3.000
 CEX  O6A   C6A  C5A  108.45  3.000
 CEX  HO6A  O6A  C6A  107.92  3.000
 CEX  H6BA  C6B  H6B  107.21  3.000
 CEX  H6BA  C6B  O6B  111.82  3.000
 CEX  H6B   C6B  O6B  111.26  3.000
 CEX  H6BA  C6B  C5B  108.95  3.000
 CEX  H6B   C6B  C5B  109.00  3.000
 CEX  O6B   C6B  C5B  108.54  3.000
 CEX  HO6B  O6B  C6B  107.90  3.000
 CEX  H6CA  C6C  H6C  107.05  3.000
 CEX  H6CA  C6C  O6C  111.83  3.000
 CEX  H6C   C6C  O6C  111.36  3.000
 CEX  H6CA  C6C  C5C  109.02  3.000
 CEX  H6C   C6C  C5C  109.03  3.000
 CEX  O6C   C6C  C5C  108.49  3.000
 CEX  HO6C  O6C  C6C  108.00  3.000
 CEX  H6DA  C6D  H6D  107.15  3.000
 CEX  H6DA  C6D  O6D  111.86  3.000
 CEX  H6D   C6D  O6D  111.29  3.000
 CEX  H6DA  C6D  C5D  108.67  3.000
 CEX  H6D   C6D  C5D  109.09  3.000
 CEX  O6D   C6D  C5D  108.72  3.000
 CEX  HO6D  O6D  C6D  107.92  3.000
 CEX  H6EA  C6E  H6E  107.12  3.000
 CEX  H6EA  C6E  O6E  111.90  3.000
 CEX  H6E   C6E  O6E  111.64  3.000
 CEX  H6EA  C6E  C5E  108.99  3.000
 CEX  H6E   C6E  C5E  108.26  3.000
 CEX  O6E   C6E  C5E  108.84  3.000
 CEX  HO6E  O6E  C6E  108.08  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
 CEX  chir_01  C1A  O5A  C2A  O1A  negativ
 CEX  chir_02  C1B  O4A  O5B  C2B  negativ
 CEX  chir_03  C1C  O4B  O5C  C2C  negativ
 CEX  chir_04  C1D  O4C  O5D  C2D  negativ
 CEX  chir_05  C1E  O4D  O5E  C2E  negativ
 CEX  chir_06  C2A  C1A  C3A  O2A  negativ
 CEX  chir_07  C2B  O2B  C3B  C1B  positiv
 CEX  chir_08  C2C  O2C  C3C  C1C  positiv
 CEX  chir_09  C2D  O2D  C3D  C1D  positiv
 CEX  chir_10  C2E  O2E  C3E  C1E  positiv
 CEX  chir_11  C3A  C2A  C4A  O3A  positiv
 CEX  chir_12  C3B  O3B  C4B  C2B  negativ
 CEX  chir_13  C3C  O3C  C4C  C2C  negativ
 CEX  chir_14  C3D  O3D  C4D  C2D  negativ
 CEX  chir_15  C3E  O3E  C4E  C2E  negativ
 CEX  chir_16  C4A  C3A  O4A  C5A  positiv
 CEX  chir_17  C4B  O4B  C3B  C5B  negativ
 CEX  chir_18  C4C  O4C  C3C  C5C  negativ
 CEX  chir_19  C4D  O4D  C3D  C5D  negativ
 CEX  chir_20  C4E  O4E  C3E  C5E  negativ
 CEX  chir_21  C5A  C4A  C6A  O5A  negativ
 CEX  chir_22  C5B  O5B  C4B  C6B  negativ
 CEX  chir_23  C5C  O5C  C4C  C6C  negativ
 CEX  chir_24  C5D  O5D  C4D  C6D  negativ
 CEX  chir_25  C5E  O5E  C4E  C6E  negativ

