# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 05:48:39 2020
#   Inital geometry file: a 265 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)-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-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[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)[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
 CEY  CEY  (2S,3R,4R,5S,6R)-5-[(2R,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol  saccharide  129  67  .  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_CEY
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
 CEY  C1A   C  CH1   0   0.239   1.4442   6.1501   1.3492
 CEY  O1A   O  OH1   0  -0.673   0.1921   5.5599   1.1792
 CEY  C1B   C  CH1   0   0.222   4.7053   1.9981   1.9205
 CEY  C1C   C  CH1   0   0.222   3.4947  -3.1559   2.2085
 CEY  C1D   C  CH1   0   0.221  -1.2447  -5.2497   1.0535
 CEY  C1E   C  CH1   0   0.223  -4.9343  -2.2573  -1.2865
 CEY  C1F   C  CH1   0   0.225  -3.8658   2.4818  -3.3783
 CEY  C2A   C  CH1   0  -0.014   2.3290   5.7954   0.1528
 CEY  O2A   O  OH1   0  -0.657   1.7140   6.0714  -1.0776
 CEY  C2B   C  CH1   0  -0.010   5.2590   1.1129   0.8028
 CEY  O2B   O  OH1   0  -0.688   5.4607   1.8154  -0.3923
 CEY  C2C   C  CH1   0  -0.011   3.4896  -4.1426   1.0398
 CEY  O2C   O  OH1   0  -0.688   4.4672  -3.8461   0.0800
 CEY  C2D   C  CH1   0  -0.009  -1.6817  -5.7493  -0.3241
 CEY  O2D   O  OH1   0  -0.687  -0.6476  -6.4005  -1.0111
 CEY  C2E   C  CH1   0  -0.009  -5.1649  -2.1548  -2.7947
 CEY  O2E   O  OH1   0  -0.687  -4.9864  -3.3822  -3.4476
 CEY  C2F   C  CH1   0  -0.014  -3.7610   2.7283  -4.8858
 CEY  O2F   O  OH1   0  -0.692  -4.5989   1.8819  -5.6262
 CEY  C3A   C  CH1   0   0.015   2.6830   4.3146   0.1715
 CEY  O3A   O  OH1   0  -0.670   3.6257   4.0055  -0.8313
 CEY  C3B   C  CH1   0   0.011   4.3603  -0.1066   0.6134
 CEY  O3B   O  OH1   0  -0.673   4.9286  -1.0184  -0.3016
 CEY  C3C   C  CH1   0   0.011   2.0911  -4.2118   0.4337
 CEY  O3C   O  OH1   0  -0.672   2.0009  -5.2328  -0.5376
 CEY  C3D   C  CH1   0   0.010  -2.2581  -4.5834  -1.1246
 CEY  O3D   O  OH1   0  -0.672  -2.8373  -5.0251  -2.3346
 CEY  C3E   C  CH1   0   0.014  -4.2777  -1.0567  -3.3773
 CEY  O3E   O  OH1   0  -0.675  -4.5918  -0.8192  -4.7337
 CEY  C3F   C  CH1   0  -0.013  -2.3019   2.6412  -5.3245
 CEY  O3F   O  OH1   0  -0.676  -2.1403   3.0102  -6.6755
 CEY  C4A   C  CH1   0   0.013   3.2914   3.9353   1.5150
 CEY  O4A   O  O2    0  -0.517   3.4830   2.5387   1.5026
 CEY  C4B   C  CH1   0   0.014   4.1720  -0.8325   1.9394
 CEY  O4B   O  O2    0  -0.516   3.2451  -1.8697   1.7163
 CEY  C4C   C  CH1   0   0.011   1.0402  -4.4942   1.5014
 CEY  O4C   O  O2    0  -0.516  -0.2095  -4.3294   0.8728
 CEY  C4D   C  CH1   0   0.007  -3.3378  -3.8476  -0.3394
 CEY  O4D   O  O2    0  -0.516  -3.6186  -2.6748  -1.0703
 CEY  C4E   C  CH1   0   0.004  -4.4710   0.2507  -2.6187
 CEY  O4E   O  O2    0  -0.515  -3.5038   1.1557  -3.0988
 CEY  C4F   C  CH1   0   0.028  -1.4524   3.5887  -4.4865
 CEY  O4F   O  OH1   0  -0.672  -0.0820   3.4456  -4.7707
 CEY  C5A   C  CH1   0  -0.006   2.3553   4.3651   2.6515
 CEY  O5A   O  O2    0  -0.498   2.0695   5.7503   2.5340
 CEY  C5B   C  CH1   0  -0.007   3.6668   0.1498   3.0043
 CEY  O5B   O  O2    0  -0.493   4.5554   1.2551   3.0877
 CEY  C5C   C  CH1   0  -0.004   1.1917  -3.5127   2.6710
 CEY  O5C   O  O2    0  -0.494   2.5310  -3.5251   3.1427
 CEY  C5D   C  CH1   0  -0.001  -2.8444  -3.4995   1.0715
 CEY  O5D   O  O2    0  -0.495  -2.3257  -4.6590   1.7048
 CEY  C5E   C  CH1   0  -0.002  -4.3028   0.0217  -1.1109
 CEY  O5E   O  O2    0  -0.494  -5.1649  -1.0230  -0.6847
 CEY  C5F   C  CH1   0  -0.010  -1.6592   3.2948  -3.0000
 CEY  O5F   O  O2    0  -0.496  -3.0430   3.3591  -2.6819
 CEY  C6A   C  CH2   0  -0.186   2.9726   4.1647   4.0199
 CEY  O6A   O  OH1   0  -0.671   2.0305   4.5517   4.9940
 CEY  C6B   C  CH2   0  -0.186   3.6070  -0.4655   4.3864
 CEY  O6B   O  OH1   0  -0.663   3.1118   0.5007   5.2840
 CEY  C6C   C  CH2   0  -0.185   0.3077  -3.8666   3.8471
 CEY  O6C   O  OH1   0  -0.664   0.4578  -2.8729   4.8339
 CEY  C6D   C  CH2   0  -0.185  -3.9482  -2.9658   1.9591
 CEY  O6D   O  OH1   0  -0.663  -3.3920  -2.6260   3.2076
 CEY  C6E   C  CH2   0  -0.180  -4.6521   1.2475  -0.2937
 CEY  O6E   O  OH1   0  -0.663  -4.4252   0.9559   1.0646
 CEY  C6F   C  CH2   0  -0.169  -0.9459   4.2954  -2.1165
 CEY  O6F   O  OH1   0  -0.699  -1.0526   3.8790  -0.7789
 CEY  H1A   H  HCH1  0   0.248   1.3493   7.2385   1.4340
 CEY  HO1A  H  HOH1  0   0.475  -0.4351   5.9394   1.8048
 CEY  H1B   H  HCH1  0   0.257   5.4209   2.7952   2.1541
 CEY  H1C   H  HCH1  0   0.256   4.4591  -3.1924   2.7294
 CEY  H1D   H  HCH1  0   0.258  -0.9232  -6.0882   1.6830
 CEY  H1E   H  HCH1  0   0.256  -5.6483  -2.9594  -0.8394
 CEY  H1F   H  HCH1  0   0.250  -4.8882   2.6846  -3.0367
 CEY  H2A   H  HCH1  0   0.240   3.2579   6.3713   0.2677
 CEY  HO2A  H  HOH1  0   0.461   1.7262   7.0212  -1.2319
 CEY  H2B   H  HCH1  0   0.243   6.2438   0.7594   1.1286
 CEY  HO2B  H  HOH1  0   0.450   4.6986   2.3914  -0.5719
 CEY  H2C   H  HCH1  0   0.243   3.7396  -5.1292   1.4454
 CEY  HO2C  H  HOH1  0   0.450   4.4345  -2.9010  -0.1455
 CEY  H2D   H  HCH1  0   0.244  -2.4727  -6.4917  -0.1714
 CEY  HO2D  H  HOH1  0   0.448   0.1628  -5.8656  -0.9700
 CEY  H2E   H  HCH1  0   0.244  -6.2109  -1.8674  -2.9483
 CEY  HO2E  H  HOH1  0   0.448  -4.1513  -3.7888  -3.1616
 CEY  H2F   H  HCH1  0   0.236  -4.1138   3.7491  -5.0727
 CEY  HO2F  H  HOH1  0   0.453  -4.4279   0.9540  -5.3886
 CEY  H3A   H  HCH1  0   0.226   1.7666   3.7226   0.0299
 CEY  HO3A  H  HOH1  0   0.464   3.2102   4.1152  -1.6932
 CEY  H3B   H  HCH1  0   0.227   3.3731   0.2230   0.2580
 CEY  HO3B  H  HOH1  0   0.464   4.9368  -0.6113  -1.1745
 CEY  H3C   H  HCH1  0   0.226   1.8520  -3.2373  -0.0159
 CEY  HO3C  H  HOH1  0   0.463   2.5480  -4.9862  -1.2911
 CEY  H3D   H  HCH1  0   0.227  -1.4515  -3.8653  -1.3295
 CEY  HO3D  H  HOH1  0   0.463  -2.1338  -5.3350  -2.9149
 CEY  H3E   H  HCH1  0   0.228  -3.2244  -1.3558  -3.2792
 CEY  HO3E  H  HOH1  0   0.465  -4.3063  -1.5758  -5.2564
 CEY  H3F   H  HCH1  0   0.211  -1.9379   1.6150  -5.1598
 CEY  HO3F  H  HOH1  0   0.454  -2.5842   2.3546  -7.2226
 CEY  H4A   H  HCH1  0   0.240   4.2539   4.4559   1.6303
 CEY  H4B   H  HCH1  0   0.240   5.1413  -1.2409   2.2629
 CEY  H4C   H  HCH1  0   0.241   1.1634  -5.5236   1.8699
 CEY  H4D   H  HCH1  0   0.241  -4.2300  -4.4878  -0.2689
 CEY  H4E   H  HCH1  0   0.240  -5.4884   0.6220  -2.8126
 CEY  H4F   H  HCH1  0   0.207  -1.7916   4.6185  -4.6858
 CEY  HO4F  H  HOH1  0   0.453   0.0481   3.6193  -5.7087
 CEY  H5A   H  HCH1  0   0.231   1.4348   3.7685   2.5905
 CEY  H5B   H  HCH1  0   0.235   2.6590   0.4862   2.7262
 CEY  H5C   H  HCH1  0   0.234   0.9174  -2.5106   2.3160
 CEY  H5D   H  HCH1  0   0.233  -2.0669  -2.7299   0.9828
 CEY  H5E   H  HCH1  0   0.234  -3.2551  -0.2385  -0.9128
 CEY  H5F   H  HCH1  0   0.225  -1.2614   2.2945  -2.7812
 CEY  H6A   H  HCH2  0   0.233   3.2514   3.1144   4.1361
 CEY  H6AA  H  HCH2  0   0.192   3.8935   4.7615   4.0870
 CEY  HO6A  H  HOH1  0   0.456   2.3663   4.2815   5.8531
 CEY  H6B   H  HCH2  0   0.228   2.9567  -1.3447   4.3543
 CEY  H6BA  H  HCH2  0   0.194   4.6120  -0.8100   4.6697
 CEY  HO6B  H  HOH1  0   0.456   3.0047   0.0785   6.1409
 CEY  H6C   H  HCH2  0   0.228  -0.7281  -3.9290   3.5004
 CEY  H6CA  H  HCH2  0   0.195   0.5895  -4.8613   4.2212
 CEY  HO6C  H  HOH1  0   0.455  -0.1683  -3.0608   5.5386
 CEY  H6D   H  HCH2  0   0.226  -4.3936  -2.0919   1.4737
 CEY  H6DA  H  HCH2  0   0.195  -4.7355  -3.7272   2.0553
 CEY  HO6D  H  HOH1  0   0.455  -4.0821  -2.2122   3.7334
 CEY  H6E   H  HCH2  0   0.220  -4.0254   2.0809  -0.6303
 CEY  H6EA  H  HCH2  0   0.196  -5.6988   1.5256  -0.4835
 CEY  HO6E  H  HOH1  0   0.455  -4.6167   1.7494   1.5723
 CEY  H6F   H  HCH2  0   0.207   0.0974   4.3578  -2.4399
 CEY  H6FA  H  HCH2  0   0.186  -1.3881   5.2901  -2.2758
 CEY  HO6F  H  HOH1  0   0.462  -0.5790   4.5127  -0.2210

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
 CEY  O1A  C1A   single  1.395  0.020  1.395
 CEY  C1A  O5A   single  1.398  0.020  1.398
 CEY  C1A  C2A   single  1.530  0.020  1.530
 CEY  C1A  H1A   single  0.970  0.020  1.090
 CEY  O1A  HO1A  single  0.850  0.020  0.980
 CEY  O4A  C1B   single  1.400  0.020  1.400
 CEY  C2B  C1B   single  1.530  0.020  1.530
 CEY  C1B  O5B   single  1.392  0.020  1.392
 CEY  C1B  H1B   single  0.970  0.020  1.090
 CEY  C2C  C1C   single  1.530  0.020  1.530
 CEY  O4B  C1C   single  1.400  0.020  1.400
 CEY  C1C  O5C   single  1.392  0.020  1.392
 CEY  C1C  H1C   single  0.970  0.020  1.090
 CEY  C2D  C1D   single  1.529  0.020  1.529
 CEY  O4C  C1D   single  1.397  0.020  1.397
 CEY  C1D  O5D   single  1.393  0.020  1.393
 CEY  C1D  H1D   single  0.970  0.020  1.090
 CEY  C2E  C1E   single  1.529  0.020  1.529
 CEY  O4D  C1E   single  1.397  0.020  1.397
 CEY  C1E  O5E   single  1.392  0.020  1.392
 CEY  C1E  H1E   single  0.970  0.020  1.090
 CEY  O4E  C1F   single  1.403  0.020  1.403
 CEY  C2F  C1F   single  1.531  0.020  1.531
 CEY  C1F  O5F   single  1.390  0.020  1.390
 CEY  C1F  H1F   single  0.970  0.020  1.090
 CEY  O2A  C2A   single  1.403  0.020  1.403
 CEY  C3A  C2A   single  1.523  0.020  1.523
 CEY  C2A  H2A   single  0.970  0.020  1.090
 CEY  O2A  HO2A  single  0.850  0.020  0.980
 CEY  O2B  C2B   single  1.401  0.020  1.401
 CEY  C2B  C3B   single  1.527  0.020  1.527
 CEY  C2B  H2B   single  0.970  0.020  1.090
 CEY  O2B  HO2B  single  0.850  0.020  0.980
 CEY  O2C  C2C   single  1.402  0.020  1.402
 CEY  C2C  C3C   single  1.526  0.020  1.526
 CEY  C2C  H2C   single  0.970  0.020  1.090
 CEY  O2C  HO2C  single  0.850  0.020  0.980
 CEY  O2D  C2D   single  1.402  0.020  1.402
 CEY  C2D  C3D   single  1.527  0.020  1.527
 CEY  C2D  H2D   single  0.970  0.020  1.090
 CEY  O2D  HO2D  single  0.850  0.020  0.980
 CEY  O2E  C2E   single  1.402  0.020  1.402
 CEY  C2E  C3E   single  1.527  0.020  1.527
 CEY  C2E  H2E   single  0.970  0.020  1.090
 CEY  O2E  HO2E  single  0.850  0.020  0.980
 CEY  O2F  C2F   single  1.402  0.020  1.402
 CEY  C2F  C3F   single  1.526  0.020  1.526
 CEY  C2F  H2F   single  0.970  0.020  1.090
 CEY  O2F  HO2F  single  0.850  0.020  0.980
 CEY  C3A  O3A   single  1.411  0.020  1.411
 CEY  C3A  C4A   single  1.523  0.020  1.523
 CEY  C3A  H3A   single  0.970  0.020  1.090
 CEY  O3A  HO3A  single  0.850  0.020  0.980
 CEY  O3B  C3B   single  1.411  0.020  1.411
 CEY  C3B  C4B   single  1.523  0.020  1.523
 CEY  C3B  H3B   single  0.970  0.020  1.090
 CEY  O3B  HO3B  single  0.850  0.020  0.980
 CEY  O3C  C3C   single  1.412  0.020  1.412
 CEY  C3C  C4C   single  1.525  0.020  1.525
 CEY  C3C  H3C   single  0.970  0.020  1.090
 CEY  O3C  HO3C  single  0.850  0.020  0.980
 CEY  O3D  C3D   single  1.412  0.020  1.412
 CEY  C3D  C4D   single  1.524  0.020  1.524
 CEY  C3D  H3D   single  0.970  0.020  1.090
 CEY  O3D  HO3D  single  0.850  0.020  0.980
 CEY  O3E  C3E   single  1.412  0.020  1.412
 CEY  C3E  C4E   single  1.524  0.020  1.524
 CEY  C3E  H3E   single  0.970  0.020  1.090
 CEY  O3E  HO3E  single  0.850  0.020  0.980
 CEY  O3F  C3F   single  1.410  0.020  1.410
 CEY  C3F  C4F   single  1.524  0.020  1.524
 CEY  C3F  H3F   single  0.970  0.020  1.090
 CEY  O3F  HO3F  single  0.850  0.020  0.980
 CEY  C5A  C4A   single  1.534  0.020  1.534
 CEY  O4A  C4A   single  1.410  0.020  1.410
 CEY  C4A  H4A   single  0.970  0.020  1.090
 CEY  C4B  O4B   single  1.409  0.020  1.409
 CEY  C4B  C5B   single  1.534  0.020  1.534
 CEY  C4B  H4B   single  0.970  0.020  1.090
 CEY  C4C  O4C   single  1.409  0.020  1.409
 CEY  C4C  C5C   single  1.534  0.020  1.534
 CEY  C4C  H4C   single  0.970  0.020  1.090
 CEY  C4D  O4D   single  1.410  0.020  1.410
 CEY  C4D  C5D   single  1.535  0.020  1.535
 CEY  C4D  H4D   single  0.970  0.020  1.090
 CEY  C4E  O4E   single  1.409  0.020  1.409
 CEY  C4E  C5E   single  1.534  0.020  1.534
 CEY  C4E  H4E   single  0.970  0.020  1.090
 CEY  C4F  O4F   single  1.407  0.020  1.407
 CEY  C4F  C5F   single  1.529  0.020  1.529
 CEY  C4F  H4F   single  0.970  0.020  1.090
 CEY  O4F  HO4F  single  0.850  0.020  0.980
 CEY  C5A  O5A   single  1.419  0.020  1.419
 CEY  C5A  C6A   single  1.515  0.020  1.515
 CEY  C5A  H5A   single  0.970  0.020  1.090
 CEY  O5B  C5B   single  1.421  0.020  1.421
 CEY  C5B  C6B   single  1.514  0.020  1.514
 CEY  C5B  H5B   single  0.970  0.020  1.090
 CEY  O5C  C5C   single  1.420  0.020  1.420
 CEY  C5C  C6C   single  1.513  0.020  1.513
 CEY  C5C  H5C   single  0.970  0.020  1.090
 CEY  O5D  C5D   single  1.419  0.020  1.419
 CEY  C5D  C6D   single  1.514  0.020  1.514
 CEY  C5D  H5D   single  0.970  0.020  1.090
 CEY  O5E  C5E   single  1.420  0.020  1.420
 CEY  C5E  C6E   single  1.514  0.020  1.514
 CEY  C5E  H5E   single  0.970  0.020  1.090
 CEY  O5F  C5F   single  1.421  0.020  1.421
 CEY  C5F  C6F   single  1.514  0.020  1.514
 CEY  C5F  H5F   single  0.970  0.020  1.090
 CEY  O6A  C6A   single  1.409  0.020  1.409
 CEY  C6A  H6A   single  0.970  0.020  1.090
 CEY  C6A  H6AA  single  0.970  0.020  1.090
 CEY  O6A  HO6A  single  0.850  0.020  0.980
 CEY  C6B  O6B   single  1.409  0.020  1.409
 CEY  C6B  H6B   single  0.970  0.020  1.090
 CEY  C6B  H6BA  single  0.970  0.020  1.090
 CEY  O6B  HO6B  single  0.850  0.020  0.980
 CEY  C6C  O6C   single  1.408  0.020  1.408
 CEY  C6C  H6C   single  0.970  0.020  1.090
 CEY  C6C  H6CA  single  0.970  0.020  1.090
 CEY  O6C  HO6C  single  0.850  0.020  0.980
 CEY  C6D  O6D   single  1.408  0.020  1.408
 CEY  C6D  H6D   single  0.970  0.020  1.090
 CEY  C6D  H6DA  single  0.970  0.020  1.090
 CEY  O6D  HO6D  single  0.850  0.020  0.980
 CEY  C6E  O6E   single  1.408  0.020  1.408
 CEY  C6E  H6E   single  0.970  0.020  1.090
 CEY  C6E  H6EA  single  0.970  0.020  1.090
 CEY  O6E  HO6E  single  0.850  0.020  0.980
 CEY  C6F  O6F   single  1.405  0.020  1.405
 CEY  C6F  H6F   single  0.970  0.020  1.090
 CEY  C6F  H6FA  single  0.970  0.020  1.090
 CEY  O6F  HO6F  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
 CEY  H1A   C1A  O5A  104.90  3.000
 CEY  H1A   C1A  C2A  109.93  3.000
 CEY  O5A   C1A  C2A  109.74  3.000
 CEY  H1A   C1A  O1A  110.61  3.000
 CEY  C2A   C1A  O1A  109.02  3.000
 CEY  O5A   C1A  O1A  112.58  3.000
 CEY  HO1A  O1A  C1A  109.79  3.000
 CEY  H1B   C1B  O5B  106.24  3.000
 CEY  H1B   C1B  O4A  110.65  3.000
 CEY  O5B   C1B  O4A  111.25  3.000
 CEY  H1B   C1B  C2B  109.89  3.000
 CEY  O5B   C1B  C2B  110.05  3.000
 CEY  O4A   C1B  C2B  108.75  3.000
 CEY  H1C   C1C  O5C  106.33  3.000
 CEY  H1C   C1C  O4B  110.76  3.000
 CEY  O5C   C1C  O4B  110.88  3.000
 CEY  H1C   C1C  C2C  110.14  3.000
 CEY  O5C   C1C  C2C  109.84  3.000
 CEY  O4B   C1C  C2C  108.88  3.000
 CEY  H1D   C1D  O5D  106.46  3.000
 CEY  H1D   C1D  O4C  111.14  3.000
 CEY  O5D   C1D  O4C  110.86  3.000
 CEY  H1D   C1D  C2D  110.55  3.000
 CEY  O5D   C1D  C2D  109.75  3.000
 CEY  O4C   C1D  C2D  108.09  3.000
 CEY  H1E   C1E  O5E  106.47  3.000
 CEY  H1E   C1E  O4D  111.02  3.000
 CEY  O5E   C1E  O4D  110.72  3.000
 CEY  H1E   C1E  C2E  110.30  3.000
 CEY  O5E   C1E  C2E  109.99  3.000
 CEY  O4D   C1E  C2E  108.34  3.000
 CEY  H1F   C1F  O5F  106.20  3.000
 CEY  H1F   C1F  O4E  110.69  3.000
 CEY  O5F   C1F  O4E  110.13  3.000
 CEY  H1F   C1F  C2F  109.92  3.000
 CEY  O5F   C1F  C2F  110.56  3.000
 CEY  O4E   C1F  C2F  109.31  3.000
 CEY  H2A   C2A  C3A  108.17  3.000
 CEY  H2A   C2A  O2A  111.05  3.000
 CEY  C3A   C2A  O2A  107.70  3.000
 CEY  H2A   C2A  C1A  106.60  3.000
 CEY  C3A   C2A  C1A  110.51  3.000
 CEY  O2A   C2A  C1A  112.75  3.000
 CEY  HO2A  O2A  C2A  109.22  3.000
 CEY  H2B   C2B  C3B  107.96  3.000
 CEY  H2B   C2B  O2B  106.62  3.000
 CEY  C3B   C2B  O2B  112.30  3.000
 CEY  H2B   C2B  C1B  107.14  3.000
 CEY  C3B   C2B  C1B  109.87  3.000
 CEY  O2B   C2B  C1B  112.66  3.000
 CEY  HO2B  O2B  C2B  110.00  3.000
 CEY  H2C   C2C  C3C  108.39  3.000
 CEY  H2C   C2C  O2C  106.55  3.000
 CEY  C3C   C2C  O2C  112.13  3.000
 CEY  H2C   C2C  C1C  107.30  3.000
 CEY  C3C   C2C  C1C  109.62  3.000
 CEY  O2C   C2C  C1C  112.61  3.000
 CEY  HO2C  O2C  C2C  109.94  3.000
 CEY  H2D   C2D  C3D  108.54  3.000
 CEY  H2D   C2D  O2D  106.62  3.000
 CEY  C3D   C2D  O2D  112.10  3.000
 CEY  H2D   C2D  C1D  107.59  3.000
 CEY  C3D   C2D  C1D  109.30  3.000
 CEY  O2D   C2D  C1D  112.48  3.000
 CEY  HO2D  O2D  C2D  109.80  3.000
 CEY  H2E   C2E  C3E  108.21  3.000
 CEY  H2E   C2E  O2E  106.62  3.000
 CEY  C3E   C2E  O2E  112.21  3.000
 CEY  H2E   C2E  C1E  107.45  3.000
 CEY  C3E   C2E  C1E  109.69  3.000
 CEY  O2E   C2E  C1E  112.43  3.000
 CEY  HO2E  O2E  C2E  109.80  3.000
 CEY  H2F   C2F  C3F  108.17  3.000
 CEY  H2F   C2F  O2F  106.25  3.000
 CEY  C3F   C2F  O2F  112.65  3.000
 CEY  H2F   C2F  C1F  107.20  3.000
 CEY  C3F   C2F  C1F  109.83  3.000
 CEY  O2F   C2F  C1F  112.45  3.000
 CEY  HO2F  O2F  C2F  109.98  3.000
 CEY  H3A   C3A  C4A  108.20  3.000
 CEY  H3A   C3A  O3A  110.32  3.000
 CEY  C4A   C3A  O3A  107.79  3.000
 CEY  H3A   C3A  C2A  109.16  3.000
 CEY  C4A   C3A  C2A  110.24  3.000
 CEY  O3A   C3A  C2A  111.08  3.000
 CEY  HO3A  O3A  C3A  108.84  3.000
 CEY  H3B   C3B  C4B  108.25  3.000
 CEY  H3B   C3B  O3B  110.22  3.000
 CEY  C4B   C3B  O3B  107.83  3.000
 CEY  H3B   C3B  C2B  109.21  3.000
 CEY  C4B   C3B  C2B  110.21  3.000
 CEY  O3B   C3B  C2B  111.07  3.000
 CEY  HO3B  O3B  C3B  108.54  3.000
 CEY  H3C   C3C  C4C  107.49  3.000
 CEY  H3C   C3C  O3C  110.22  3.000
 CEY  C4C   C3C  O3C  107.68  3.000
 CEY  H3C   C3C  C2C  108.76  3.000
 CEY  C4C   C3C  C2C  111.22  3.000
 CEY  O3C   C3C  C2C  111.38  3.000
 CEY  HO3C  O3C  C3C  108.46  3.000
 CEY  H3D   C3D  C4D  107.49  3.000
 CEY  H3D   C3D  O3D  110.21  3.000
 CEY  C4D   C3D  O3D  107.56  3.000
 CEY  H3D   C3D  C2D  108.64  3.000
 CEY  C4D   C3D  C2D  111.46  3.000
 CEY  O3D   C3D  C2D  111.41  3.000
 CEY  HO3D  O3D  C3D  108.50  3.000
 CEY  H3E   C3E  C4E  108.09  3.000
 CEY  H3E   C3E  O3E  110.15  3.000
 CEY  C4E   C3E  O3E  107.80  3.000
 CEY  H3E   C3E  C2E  109.08  3.000
 CEY  C4E   C3E  C2E  110.69  3.000
 CEY  O3E   C3E  C2E  110.98  3.000
 CEY  HO3E  O3E  C3E  108.86  3.000
 CEY  H3F   C3F  C4F  108.24  3.000
 CEY  H3F   C3F  O3F  110.44  3.000
 CEY  C4F   C3F  O3F  107.48  3.000
 CEY  H3F   C3F  C2F  109.04  3.000
 CEY  C4F   C3F  C2F  109.85  3.000
 CEY  O3F   C3F  C2F  111.73  3.000
 CEY  HO3F  O3F  C3F  108.27  3.000
 CEY  H4A   C4A  C5A  108.89  3.000
 CEY  H4A   C4A  O4A  110.54  3.000
 CEY  C5A   C4A  O4A  111.54  3.000
 CEY  H4A   C4A  C3A  108.91  3.000
 CEY  O4A   C4A  C3A  107.05  3.000
 CEY  C5A   C4A  C3A  109.88  3.000
 CEY  C4A   O4A  C1B  119.90  3.000
 CEY  H4B   C4B  C5B  108.88  3.000
 CEY  H4B   C4B  O4B  110.66  3.000
 CEY  C5B   C4B  O4B  111.38  3.000
 CEY  H4B   C4B  C3B  108.90  3.000
 CEY  C5B   C4B  C3B  109.86  3.000
 CEY  O4B   C4B  C3B  107.11  3.000
 CEY  C4B   O4B  C1C  120.24  3.000
 CEY  H4C   C4C  C5C  109.40  3.000
 CEY  H4C   C4C  O4C  110.99  3.000
 CEY  C5C   C4C  O4C  110.67  3.000
 CEY  H4C   C4C  C3C  109.31  3.000
 CEY  C5C   C4C  C3C  110.32  3.000
 CEY  O4C   C4C  C3C  106.10  3.000
 CEY  C4C   O4C  C1D  121.52  3.000
 CEY  H4D   C4D  C5D  109.50  3.000
 CEY  H4D   C4D  O4D  110.83  3.000
 CEY  C5D   C4D  O4D  110.60  3.000
 CEY  H4D   C4D  C3D  109.06  3.000
 CEY  C5D   C4D  C3D  110.81  3.000
 CEY  O4D   C4D  C3D  106.00  3.000
 CEY  C4D   O4D  C1E  121.08  3.000
 CEY  H4E   C4E  C5E  108.96  3.000
 CEY  H4E   C4E  O4E  110.98  3.000
 CEY  C5E   C4E  O4E  110.82  3.000
 CEY  H4E   C4E  C3E  108.61  3.000
 CEY  C5E   C4E  C3E  110.32  3.000
 CEY  O4E   C4E  C3E  107.12  3.000
 CEY  C4E   O4E  C1F  119.87  3.000
 CEY  H4F   C4F  C5F  108.27  3.000
 CEY  H4F   C4F  O4F  110.99  3.000
 CEY  C5F   C4F  O4F  107.97  3.000
 CEY  H4F   C4F  C3F  108.05  3.000
 CEY  C5F   C4F  C3F  109.86  3.000
 CEY  O4F   C4F  C3F  111.64  3.000
 CEY  HO4F  O4F  C4F  108.06  3.000
 CEY  H5A   C5A  C6A  108.65  3.000
 CEY  H5A   C5A  O5A  110.90  3.000
 CEY  C6A   C5A  O5A  106.62  3.000
 CEY  H5A   C5A  C4A  108.55  3.000
 CEY  C6A   C5A  C4A  112.56  3.000
 CEY  O5A   C5A  C4A  109.58  3.000
 CEY  C5A   O5A  C1A  116.06  3.000
 CEY  H5B   C5B  C6B  108.62  3.000
 CEY  H5B   C5B  O5B  110.52  3.000
 CEY  C6B   C5B  O5B  106.70  3.000
 CEY  H5B   C5B  C4B  108.81  3.000
 CEY  C6B   C5B  C4B  112.73  3.000
 CEY  O5B   C5B  C4B  109.44  3.000
 CEY  C5B   O5B  C1B  115.69  3.000
 CEY  H5C   C5C  C6C  108.59  3.000
 CEY  H5C   C5C  O5C  110.56  3.000
 CEY  C6C   C5C  O5C  106.90  3.000
 CEY  H5C   C5C  C4C  108.22  3.000
 CEY  C6C   C5C  C4C  112.65  3.000
 CEY  O5C   C5C  C4C  109.92  3.000
 CEY  C5C   O5C  C1C  115.32  3.000
 CEY  H5D   C5D  C6D  108.46  3.000
 CEY  H5D   C5D  O5D  110.49  3.000
 CEY  C6D   C5D  O5D  107.03  3.000
 CEY  H5D   C5D  C4D  108.21  3.000
 CEY  C6D   C5D  C4D  112.62  3.000
 CEY  O5D   C5D  C4D  110.02  3.000
 CEY  C5D   O5D  C1D  114.91  3.000
 CEY  H5E   C5E  C6E  108.35  3.000
 CEY  H5E   C5E  O5E  110.54  3.000
 CEY  C6E   C5E  O5E  107.07  3.000
 CEY  H5E   C5E  C4E  108.51  3.000
 CEY  C6E   C5E  C4E  112.60  3.000
 CEY  O5E   C5E  C4E  109.77  3.000
 CEY  C5E   O5E  C1E  114.95  3.000
 CEY  H5F   C5F  C6F  108.36  3.000
 CEY  H5F   C5F  O5F  110.43  3.000
 CEY  C6F   C5F  O5F  107.36  3.000
 CEY  H5F   C5F  C4F  108.64  3.000
 CEY  C6F   C5F  C4F  112.13  3.000
 CEY  O5F   C5F  C4F  109.91  3.000
 CEY  C5F   O5F  C1F  115.83  3.000
 CEY  H6AA  C6A  H6A  107.54  3.000
 CEY  H6AA  C6A  O6A  111.63  3.000
 CEY  H6A   C6A  O6A  111.16  3.000
 CEY  H6AA  C6A  C5A  108.95  3.000
 CEY  H6A   C6A  C5A  109.10  3.000
 CEY  O6A   C6A  C5A  108.40  3.000
 CEY  HO6A  O6A  C6A  107.89  3.000
 CEY  H6BA  C6B  H6B  107.40  3.000
 CEY  H6BA  C6B  O6B  111.84  3.000
 CEY  H6B   C6B  O6B  111.16  3.000
 CEY  H6BA  C6B  C5B  109.05  3.000
 CEY  H6B   C6B  C5B  108.86  3.000
 CEY  O6B   C6B  C5B  108.47  3.000
 CEY  HO6B  O6B  C6B  107.82  3.000
 CEY  H6CA  C6C  H6C  107.39  3.000
 CEY  H6CA  C6C  O6C  111.87  3.000
 CEY  H6C   C6C  O6C  111.30  3.000
 CEY  H6CA  C6C  C5C  109.04  3.000
 CEY  H6C   C6C  C5C  108.67  3.000
 CEY  O6C   C6C  C5C  108.50  3.000
 CEY  HO6C  O6C  C6C  107.84  3.000
 CEY  H6DA  C6D  H6D  107.48  3.000
 CEY  H6DA  C6D  O6D  111.86  3.000
 CEY  H6D   C6D  O6D  111.18  3.000
 CEY  H6DA  C6D  C5D  109.23  3.000
 CEY  H6D   C6D  C5D  108.56  3.000
 CEY  O6D   C6D  C5D  108.47  3.000
 CEY  HO6D  O6D  C6D  107.77  3.000
 CEY  H6EA  C6E  H6E  107.40  3.000
 CEY  H6EA  C6E  O6E  111.86  3.000
 CEY  H6E   C6E  O6E  111.21  3.000
 CEY  H6EA  C6E  C5E  109.35  3.000
 CEY  H6E   C6E  C5E  108.54  3.000
 CEY  O6E   C6E  C5E  108.42  3.000
 CEY  HO6E  O6E  C6E  107.85  3.000
 CEY  H6FA  C6F  H6F  106.80  3.000
 CEY  H6FA  C6F  O6F  112.05  3.000
 CEY  H6F   C6F  O6F  111.76  3.000
 CEY  H6FA  C6F  C5F  108.89  3.000
 CEY  H6F   C6F  C5F  108.33  3.000
 CEY  O6F   C6F  C5F  108.91  3.000
 CEY  HO6F  O6F  C6F  108.51  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
 CEY  chir_01  C1A  O1A  O5A  C2A  negativ
 CEY  chir_02  C1B  O5B  O4A  C2B  positiv
 CEY  chir_03  C1C  O5C  O4B  C2C  positiv
 CEY  chir_04  C1D  O5D  O4C  C2D  positiv
 CEY  chir_05  C1E  O5E  O4D  C2E  positiv
 CEY  chir_06  C1F  O5F  O4E  C2F  positiv
 CEY  chir_07  C2A  C1A  O2A  C3A  positiv
 CEY  chir_08  C2B  O2B  C3B  C1B  positiv
 CEY  chir_09  C2C  O2C  C3C  C1C  positiv
 CEY  chir_10  C2D  O2D  C3D  C1D  positiv
 CEY  chir_11  C2E  O2E  C3E  C1E  positiv
 CEY  chir_12  C2F  O2F  C3F  C1F  positiv
 CEY  chir_13  C3A  C2A  O3A  C4A  negativ
 CEY  chir_14  C3B  O3B  C4B  C2B  negativ
 CEY  chir_15  C3C  O3C  C4C  C2C  negativ
 CEY  chir_16  C3D  O3D  C4D  C2D  negativ
 CEY  chir_17  C3E  O3E  C4E  C2E  negativ
 CEY  chir_18  C3F  O3F  C4F  C2F  negativ
 CEY  chir_19  C4A  C3A  C5A  O4A  negativ
 CEY  chir_20  C4B  O4B  C3B  C5B  negativ
 CEY  chir_21  C4C  O4C  C3C  C5C  negativ
 CEY  chir_22  C4D  O4D  C3D  C5D  negativ
 CEY  chir_23  C4E  O4E  C3E  C5E  negativ
 CEY  chir_24  C4F  O4F  C3F  C5F  negativ
 CEY  chir_25  C5A  C4A  O5A  C6A  positiv
 CEY  chir_26  C5B  O5B  C4B  C6B  negativ
 CEY  chir_27  C5C  O5C  C4C  C6C  negativ
 CEY  chir_28  C5D  O5D  C4D  C6D  negativ
 CEY  chir_29  C5E  O5E  C4E  C6E  negativ
 CEY  chir_30  C5F  O5F  C4F  C6F  negativ

