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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
CEY CEY 'alpha-D-glucopyranosyl-(1->4)-alpha-' non-polymer 129 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CEY O6F O OH1 0.000 0.000 0.000 0.000
CEY HO6F H H 0.000 0.870 -0.324 0.268
CEY C6F C CH2 0.000 0.126 0.759 -1.203
CEY H6F H H 0.000 0.539 0.126 -1.991
CEY H6FA H H 0.000 0.793 1.606 -1.030
CEY C5F C CH1 0.000 -1.251 1.272 -1.629
CEY H5F H H 0.000 -1.946 0.426 -1.716
CEY C4F C CH1 0.000 -1.137 1.979 -2.982
CEY H4F H H 0.000 -0.410 2.800 -2.908
CEY O4F O OH1 0.000 -0.704 1.045 -3.974
CEY HO4F H H 0.000 -0.637 1.492 -4.829
CEY C3F C CH1 0.000 -2.507 2.543 -3.373
CEY H3F H H 0.000 -3.222 1.718 -3.498
CEY O3F O OH1 0.000 -2.394 3.267 -4.599
CEY HO3F H H 0.000 -3.258 3.628 -4.841
CEY C2F C CH1 0.000 -2.995 3.481 -2.266
CEY H2F H H 0.000 -2.306 4.333 -2.177
CEY O2F O OH1 0.000 -4.305 3.957 -2.585
CEY HO2F H H 0.000 -4.613 4.545 -1.883
CEY O5F O O2 0.000 -1.740 2.193 -0.652
CEY C1F C CH1 0.000 -3.037 2.717 -0.941
CEY H1F H H 0.000 -3.346 3.398 -0.135
CEY O4E O O2 0.000 -3.974 1.641 -1.041
CEY C4E C CH1 0.000 -4.302 1.039 0.212
CEY H4E H H 0.000 -3.415 1.032 0.860
CEY C3E C CH1 0.000 -5.422 1.836 0.887
CEY H3E H H 0.000 -6.292 1.887 0.217
CEY O3E O OH1 0.000 -4.962 3.158 1.174
CEY HO3E H H 0.000 -5.668 3.657 1.606
CEY C2E C CH1 0.000 -5.820 1.137 2.190
CEY H2E H H 0.000 -4.964 1.132 2.880
CEY O2E O OH1 0.000 -6.914 1.833 2.791
CEY HO2E H H 0.000 -7.167 1.387 3.611
CEY C5E C CH1 0.000 -4.778 -0.398 -0.020
CEY H5E H H 0.000 -5.640 -0.393 -0.702
CEY C6E C CH2 0.000 -3.643 -1.217 -0.638
CEY H6E H H 0.000 -2.815 -1.283 0.071
CEY H6EA H H 0.000 -3.300 -0.730 -1.552
CEY O6E O OH1 0.000 -4.115 -2.531 -0.944
CEY HO6E H H 0.000 -3.398 -3.047 -1.335
CEY O5E O O2 0.000 -5.160 -0.980 1.228
CEY C1E C CH1 0.000 -6.237 -0.303 1.881
CEY H1E H H 0.000 -6.481 -0.823 2.818
CEY O4D O O2 0.000 -7.383 -0.295 1.027
CEY C4D C CH1 0.000 -7.972 -1.583 0.833
CEY H4D H H 0.000 -7.183 -2.348 0.808
CEY C3D C CH1 0.000 -8.940 -1.882 1.982
CEY H3D H H 0.000 -9.699 -1.089 2.039
CEY O3D O OH1 0.000 -8.217 -1.942 3.213
CEY HO3D H H 0.000 -8.829 -2.137 3.935
CEY C2D C CH1 0.000 -9.623 -3.228 1.723
CEY H2D H H 0.000 -8.869 -4.028 1.717
CEY O2D O OH1 0.000 -10.582 -3.483 2.750
CEY HO2D H H 0.000 -11.015 -4.331 2.583
CEY C5D C CH1 0.000 -8.741 -1.599 -0.490
CEY H5D H H 0.000 -9.503 -0.806 -0.481
CEY C6D C CH2 0.000 -7.770 -1.360 -1.649
CEY H6D H H 0.000 -7.063 -2.190 -1.707
CEY H6DA H H 0.000 -7.225 -0.429 -1.479
CEY O6D O OH1 0.000 -8.502 -1.269 -2.872
CEY HO6D H H 0.000 -7.888 -1.119 -3.604
CEY O5D O O2 0.000 -9.377 -2.867 -0.654
CEY C1D C CH1 0.000 -10.329 -3.180 0.364
CEY H1D H H 0.000 -10.784 -4.157 0.153
CEY O4C O O2 0.000 -11.346 -2.176 0.391
CEY C4C C CH1 0.000 -12.249 -2.234 -0.715
CEY H4C H H 0.000 -11.703 -2.541 -1.619
CEY C3C C CH1 0.000 -13.358 -3.247 -0.418
CEY H3C H H 0.000 -13.871 -2.970 0.514
CEY O3C O OH1 0.000 -12.790 -4.552 -0.282
CEY HO3C H H 0.000 -13.492 -5.192 -0.101
CEY C2C C CH1 0.000 -14.361 -3.244 -1.576
CEY H2C H H 0.000 -13.859 -3.572 -2.498
CEY O2C O OH1 0.000 -15.439 -4.133 -1.277
CEY HO2C H H 0.000 -16.073 -4.126 -2.006
CEY C5C C CH1 0.000 -12.873 -0.855 -0.938
CEY H5C H H 0.000 -13.383 -0.531 -0.020
CEY C6C C CH2 0.000 -11.777 0.151 -1.295
CEY H6C H H 0.000 -11.320 -0.132 -2.245
CEY H6CA H H 0.000 -11.016 0.151 -0.512
CEY O6C O OH1 0.000 -12.347 1.457 -1.408
CEY HO6C H H 0.000 -11.654 2.092 -1.633
CEY O5C O O2 0.000 -13.819 -0.928 -2.007
CEY C1C C CH1 0.000 -14.905 -1.825 -1.766
CEY H1C H H 0.000 -15.593 -1.808 -2.623
CEY O4B O O2 0.000 -15.603 -1.421 -0.586
CEY C4B C CH1 0.000 -16.386 -0.238 -0.751
CEY H4B H H 0.000 -15.871 0.451 -1.435
CEY C3B C CH1 0.000 -17.756 -0.607 -1.331
CEY H3B H H 0.000 -18.250 -1.336 -0.673
CEY O3B O OH1 0.000 -17.586 -1.174 -2.632
CEY HO3B H H 0.000 -18.452 -1.400 -3.000
CEY C2B C CH1 0.000 -18.613 0.659 -1.430
CEY H2B H H 0.000 -18.144 1.366 -2.128
CEY O2B O OH1 0.000 -19.918 0.315 -1.902
CEY HO2B H H 0.000 -20.460 1.113 -1.960
CEY C5B C CH1 0.000 -16.582 0.440 0.607
CEY H5B H H 0.000 -17.059 -0.264 1.303
CEY C6B C CH2 0.000 -15.223 0.866 1.166
CEY H6B H H 0.000 -14.781 1.620 0.511
CEY H6BA H H 0.000 -14.562 -0.002 1.216
CEY O6B O OH1 0.000 -15.395 1.412 2.475
CEY HO6B H H 0.000 -14.536 1.680 2.827
CEY O5B O O2 0.000 -17.414 1.591 0.449
CEY C1B C CH1 0.000 -18.723 1.302 -0.046
CEY H1B H H 0.000 -19.302 2.233 -0.119
CEY O4A O O2 0.000 -19.381 0.401 0.848
CEY C4A C CH1 0.000 -19.724 0.980 2.108
CEY H4A H H 0.000 -18.939 1.686 2.413
CEY C3A C CH1 0.000 -21.060 1.719 1.986
CEY H3A H H 0.000 -21.834 1.025 1.632
CEY O3A O OH1 0.000 -20.925 2.798 1.060
CEY HO3A H H 0.000 -21.767 3.268 0.989
CEY C2A C CH1 0.000 -21.453 2.269 3.361
CEY H2A H H 0.000 -20.703 3.002 3.691
CEY O2A O OH1 0.000 -22.732 2.900 3.275
CEY HO2A H H 0.000 -22.981 3.243 4.144
CEY C5A C CH1 0.000 -19.855 -0.125 3.160
CEY H5A H H 0.000 -20.611 -0.854 2.835
CEY C6A C CH2 0.000 -18.508 -0.830 3.332
CEY H6A H H 0.000 -17.775 -0.120 3.721
CEY H6AA H H 0.000 -18.170 -1.207 2.365
CEY O6A O OH1 0.000 -18.653 -1.918 4.247
CEY HO6A H H 0.000 -17.801 -2.363 4.354
CEY O5A O O2 0.000 -20.253 0.451 4.406
CEY C1A C CH1 0.000 -21.518 1.116 4.364
CEY H1A H H 0.000 -21.758 1.511 5.361
CEY O1A O OH1 0.000 -22.530 0.190 3.962
CEY HO1A H H 0.000 -22.568 -0.539 4.596
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CEY O6F n/a C6F START
CEY HO6F O6F . .
CEY C6F O6F C5F .
CEY H6F C6F . .
CEY H6FA C6F . .
CEY C5F C6F O5F .
CEY H5F C5F . .
CEY C4F C5F C3F .
CEY H4F C4F . .
CEY O4F C4F HO4F .
CEY HO4F O4F . .
CEY C3F C4F C2F .
CEY H3F C3F . .
CEY O3F C3F HO3F .
CEY HO3F O3F . .
CEY C2F C3F O2F .
CEY H2F C2F . .
CEY O2F C2F HO2F .
CEY HO2F O2F . .
CEY O5F C5F C1F .
CEY C1F O5F O4E .
CEY H1F C1F . .
CEY O4E C1F C4E .
CEY C4E O4E C5E .
CEY H4E C4E . .
CEY C3E C4E C2E .
CEY H3E C3E . .
CEY O3E C3E HO3E .
CEY HO3E O3E . .
CEY C2E C3E O2E .
CEY H2E C2E . .
CEY O2E C2E HO2E .
CEY HO2E O2E . .
CEY C5E C4E O5E .
CEY H5E C5E . .
CEY C6E C5E O6E .
CEY H6E C6E . .
CEY H6EA C6E . .
CEY O6E C6E HO6E .
CEY HO6E O6E . .
CEY O5E C5E C1E .
CEY C1E O5E O4D .
CEY H1E C1E . .
CEY O4D C1E C4D .
CEY C4D O4D C5D .
CEY H4D C4D . .
CEY C3D C4D C2D .
CEY H3D C3D . .
CEY O3D C3D HO3D .
CEY HO3D O3D . .
CEY C2D C3D O2D .
CEY H2D C2D . .
CEY O2D C2D HO2D .
CEY HO2D O2D . .
CEY C5D C4D O5D .
CEY H5D C5D . .
CEY C6D C5D O6D .
CEY H6D C6D . .
CEY H6DA C6D . .
CEY O6D C6D HO6D .
CEY HO6D O6D . .
CEY O5D C5D C1D .
CEY C1D O5D O4C .
CEY H1D C1D . .
CEY O4C C1D C4C .
CEY C4C O4C C5C .
CEY H4C C4C . .
CEY C3C C4C C2C .
CEY H3C C3C . .
CEY O3C C3C HO3C .
CEY HO3C O3C . .
CEY C2C C3C O2C .
CEY H2C C2C . .
CEY O2C C2C HO2C .
CEY HO2C O2C . .
CEY C5C C4C O5C .
CEY H5C C5C . .
CEY C6C C5C O6C .
CEY H6C C6C . .
CEY H6CA C6C . .
CEY O6C C6C HO6C .
CEY HO6C O6C . .
CEY O5C C5C C1C .
CEY C1C O5C O4B .
CEY H1C C1C . .
CEY O4B C1C C4B .
CEY C4B O4B C5B .
CEY H4B C4B . .
CEY C3B C4B C2B .
CEY H3B C3B . .
CEY O3B C3B HO3B .
CEY HO3B O3B . .
CEY C2B C3B O2B .
CEY H2B C2B . .
CEY O2B C2B HO2B .
CEY HO2B O2B . .
CEY C5B C4B O5B .
CEY H5B C5B . .
CEY C6B C5B O6B .
CEY H6B C6B . .
CEY H6BA C6B . .
CEY O6B C6B HO6B .
CEY HO6B O6B . .
CEY O5B C5B C1B .
CEY C1B O5B O4A .
CEY H1B C1B . .
CEY O4A C1B C4A .
CEY C4A O4A C5A .
CEY H4A C4A . .
CEY C3A C4A C2A .
CEY H3A C3A . .
CEY O3A C3A HO3A .
CEY HO3A O3A . .
CEY C2A C3A O2A .
CEY H2A C2A . .
CEY O2A C2A HO2A .
CEY HO2A O2A . .
CEY C5A C4A O5A .
CEY H5A C5A . .
CEY C6A C5A O6A .
CEY H6A C6A . .
CEY H6AA C6A . .
CEY O6A C6A HO6A .
CEY HO6A O6A . .
CEY O5A C5A C1A .
CEY C1A O5A O1A .
CEY H1A C1A . .
CEY O1A C1A HO1A .
CEY HO1A O1A . END
CEY C1A C2A . ADD
CEY C1B C2B . ADD
CEY C1C C2C . ADD
CEY C1D C2D . ADD
CEY C1E C2E . ADD
CEY C1F C2F . ADD
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
CEY O1A C1A single 1.432 0.020
CEY C1A O5A single 1.426 0.020
CEY C1A C2A single 1.524 0.020
CEY H1A C1A single 1.099 0.020
CEY HO1A O1A single 0.967 0.020
CEY O4A C1B single 1.426 0.020
CEY C1B C2B single 1.524 0.020
CEY C1B O5B single 1.426 0.020
CEY H1B C1B single 1.099 0.020
CEY C1C C2C single 1.524 0.020
CEY O4B C1C single 1.426 0.020
CEY C1C O5C single 1.426 0.020
CEY H1C C1C single 1.099 0.020
CEY C1D C2D single 1.524 0.020
CEY O4C C1D single 1.426 0.020
CEY C1D O5D single 1.426 0.020
CEY H1D C1D single 1.099 0.020
CEY C1E C2E single 1.524 0.020
CEY O4D C1E single 1.426 0.020
CEY C1E O5E single 1.426 0.020
CEY H1E C1E single 1.099 0.020
CEY O4E C1F single 1.426 0.020
CEY C1F C2F single 1.524 0.020
CEY C1F O5F single 1.426 0.020
CEY H1F C1F single 1.099 0.020
CEY O2A C2A single 1.432 0.020
CEY C2A C3A single 1.524 0.020
CEY H2A C2A single 1.099 0.020
CEY HO2A O2A single 0.967 0.020
CEY O2B C2B single 1.432 0.020
CEY C2B C3B single 1.524 0.020
CEY H2B C2B single 1.099 0.020
CEY HO2B O2B single 0.967 0.020
CEY O2C C2C single 1.432 0.020
CEY C2C C3C single 1.524 0.020
CEY H2C C2C single 1.099 0.020
CEY HO2C O2C single 0.967 0.020
CEY O2D C2D single 1.432 0.020
CEY C2D C3D single 1.524 0.020
CEY H2D C2D single 1.099 0.020
CEY HO2D O2D single 0.967 0.020
CEY O2E C2E single 1.432 0.020
CEY C2E C3E single 1.524 0.020
CEY H2E C2E single 1.099 0.020
CEY HO2E O2E single 0.967 0.020
CEY O2F C2F single 1.432 0.020
CEY C2F C3F single 1.524 0.020
CEY H2F C2F single 1.099 0.020
CEY HO2F O2F single 0.967 0.020
CEY O3A C3A single 1.432 0.020
CEY C3A C4A single 1.524 0.020
CEY H3A C3A single 1.099 0.020
CEY HO3A O3A single 0.967 0.020
CEY O3B C3B single 1.432 0.020
CEY C3B C4B single 1.524 0.020
CEY H3B C3B single 1.099 0.020
CEY HO3B O3B single 0.967 0.020
CEY O3C C3C single 1.432 0.020
CEY C3C C4C single 1.524 0.020
CEY H3C C3C single 1.099 0.020
CEY HO3C O3C single 0.967 0.020
CEY O3D C3D single 1.432 0.020
CEY C3D C4D single 1.524 0.020
CEY H3D C3D single 1.099 0.020
CEY HO3D O3D single 0.967 0.020
CEY O3E C3E single 1.432 0.020
CEY C3E C4E single 1.524 0.020
CEY H3E C3E single 1.099 0.020
CEY HO3E O3E single 0.967 0.020
CEY O3F C3F single 1.432 0.020
CEY C3F C4F single 1.524 0.020
CEY H3F C3F single 1.099 0.020
CEY HO3F O3F single 0.967 0.020
CEY C5A C4A single 1.524 0.020
CEY C4A O4A single 1.426 0.020
CEY H4A C4A single 1.099 0.020
CEY C4B O4B single 1.426 0.020
CEY C5B C4B single 1.524 0.020
CEY H4B C4B single 1.099 0.020
CEY C4C O4C single 1.426 0.020
CEY C5C C4C single 1.524 0.020
CEY H4C C4C single 1.099 0.020
CEY C4D O4D single 1.426 0.020
CEY C5D C4D single 1.524 0.020
CEY H4D C4D single 1.099 0.020
CEY C4E O4E single 1.426 0.020
CEY C5E C4E single 1.524 0.020
CEY H4E C4E single 1.099 0.020
CEY O4F C4F single 1.432 0.020
CEY C4F C5F single 1.524 0.020
CEY H4F C4F single 1.099 0.020
CEY HO4F O4F single 0.967 0.020
CEY O5A C5A single 1.426 0.020
CEY C6A C5A single 1.524 0.020
CEY H5A C5A single 1.099 0.020
CEY O5B C5B single 1.426 0.020
CEY C6B C5B single 1.524 0.020
CEY H5B C5B single 1.099 0.020
CEY O5C C5C single 1.426 0.020
CEY C6C C5C single 1.524 0.020
CEY H5C C5C single 1.099 0.020
CEY O5D C5D single 1.426 0.020
CEY C6D C5D single 1.524 0.020
CEY H5D C5D single 1.099 0.020
CEY O5E C5E single 1.426 0.020
CEY C6E C5E single 1.524 0.020
CEY H5E C5E single 1.099 0.020
CEY O5F C5F single 1.426 0.020
CEY C5F C6F single 1.524 0.020
CEY H5F C5F single 1.099 0.020
CEY O6A C6A single 1.432 0.020
CEY H6A C6A single 1.092 0.020
CEY H6AA C6A single 1.092 0.020
CEY HO6A O6A single 0.967 0.020
CEY O6B C6B single 1.432 0.020
CEY H6B C6B single 1.092 0.020
CEY H6BA C6B single 1.092 0.020
CEY HO6B O6B single 0.967 0.020
CEY O6C C6C single 1.432 0.020
CEY H6C C6C single 1.092 0.020
CEY H6CA C6C single 1.092 0.020
CEY HO6C O6C single 0.967 0.020
CEY O6D C6D single 1.432 0.020
CEY H6D C6D single 1.092 0.020
CEY H6DA C6D single 1.092 0.020
CEY HO6D O6D single 0.967 0.020
CEY O6E C6E single 1.432 0.020
CEY H6E C6E single 1.092 0.020
CEY H6EA C6E single 1.092 0.020
CEY HO6E O6E single 0.967 0.020
CEY C6F O6F single 1.432 0.020
CEY H6F C6F single 1.092 0.020
CEY H6FA C6F single 1.092 0.020
CEY HO6F O6F single 0.967 0.020
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 HO6F O6F C6F 109.470 3.000
CEY O6F C6F H6F 109.470 3.000
CEY O6F C6F H6FA 109.470 3.000
CEY O6F C6F C5F 109.470 3.000
CEY H6F C6F H6FA 107.900 3.000
CEY H6F C6F C5F 109.470 3.000
CEY H6FA C6F C5F 109.470 3.000
CEY C6F C5F H5F 108.340 3.000
CEY C6F C5F C4F 111.000 3.000
CEY C6F C5F O5F 109.470 3.000
CEY H5F C5F C4F 108.340 3.000
CEY H5F C5F O5F 109.470 3.000
CEY C4F C5F O5F 109.470 3.000
CEY C5F C4F H4F 108.340 3.000
CEY C5F C4F O4F 109.470 3.000
CEY C5F C4F C3F 111.000 3.000
CEY H4F C4F O4F 109.470 3.000
CEY H4F C4F C3F 108.340 3.000
CEY O4F C4F C3F 109.470 3.000
CEY C4F O4F HO4F 109.470 3.000
CEY C4F C3F H3F 108.340 3.000
CEY C4F C3F O3F 109.470 3.000
CEY C4F C3F C2F 111.000 3.000
CEY H3F C3F O3F 109.470 3.000
CEY H3F C3F C2F 108.340 3.000
CEY O3F C3F C2F 109.470 3.000
CEY C3F O3F HO3F 109.470 3.000
CEY C3F C2F H2F 108.340 3.000
CEY C3F C2F O2F 109.470 3.000
CEY C3F C2F C1F 111.000 3.000
CEY H2F C2F O2F 109.470 3.000
CEY H2F C2F C1F 108.340 3.000
CEY O2F C2F C1F 109.470 3.000
CEY C2F O2F HO2F 109.470 3.000
CEY C5F O5F C1F 111.800 3.000
CEY O5F C1F H1F 109.470 3.000
CEY O5F C1F O4E 109.470 3.000
CEY O5F C1F C2F 109.470 3.000
CEY H1F C1F O4E 109.470 3.000
CEY H1F C1F C2F 108.340 3.000
CEY O4E C1F C2F 109.470 3.000
CEY C1F O4E C4E 111.800 3.000
CEY O4E C4E H4E 109.470 3.000
CEY O4E C4E C3E 109.470 3.000
CEY O4E C4E C5E 109.470 3.000
CEY H4E C4E C3E 108.340 3.000
CEY H4E C4E C5E 108.340 3.000
CEY C3E C4E C5E 111.000 3.000
CEY C4E C3E H3E 108.340 3.000
CEY C4E C3E O3E 109.470 3.000
CEY C4E C3E C2E 111.000 3.000
CEY H3E C3E O3E 109.470 3.000
CEY H3E C3E C2E 108.340 3.000
CEY O3E C3E C2E 109.470 3.000
CEY C3E O3E HO3E 109.470 3.000
CEY C3E C2E H2E 108.340 3.000
CEY C3E C2E O2E 109.470 3.000
CEY C3E C2E C1E 111.000 3.000
CEY H2E C2E O2E 109.470 3.000
CEY H2E C2E C1E 108.340 3.000
CEY O2E C2E C1E 109.470 3.000
CEY C2E O2E HO2E 109.470 3.000
CEY C4E C5E H5E 108.340 3.000
CEY C4E C5E C6E 111.000 3.000
CEY C4E C5E O5E 109.470 3.000
CEY H5E C5E C6E 108.340 3.000
CEY H5E C5E O5E 109.470 3.000
CEY C6E C5E O5E 109.470 3.000
CEY C5E C6E H6E 109.470 3.000
CEY C5E C6E H6EA 109.470 3.000
CEY C5E C6E O6E 109.470 3.000
CEY H6E C6E H6EA 107.900 3.000
CEY H6E C6E O6E 109.470 3.000
CEY H6EA C6E O6E 109.470 3.000
CEY C6E O6E HO6E 109.470 3.000
CEY C5E O5E C1E 111.800 3.000
CEY O5E C1E H1E 109.470 3.000
CEY O5E C1E O4D 109.470 3.000
CEY O5E C1E C2E 109.470 3.000
CEY H1E C1E O4D 109.470 3.000
CEY H1E C1E C2E 108.340 3.000
CEY O4D C1E C2E 109.470 3.000
CEY C1E O4D C4D 111.800 3.000
CEY O4D C4D H4D 109.470 3.000
CEY O4D C4D C3D 109.470 3.000
CEY O4D C4D C5D 109.470 3.000
CEY H4D C4D C3D 108.340 3.000
CEY H4D C4D C5D 108.340 3.000
CEY C3D C4D C5D 111.000 3.000
CEY C4D C3D H3D 108.340 3.000
CEY C4D C3D O3D 109.470 3.000
CEY C4D C3D C2D 111.000 3.000
CEY H3D C3D O3D 109.470 3.000
CEY H3D C3D C2D 108.340 3.000
CEY O3D C3D C2D 109.470 3.000
CEY C3D O3D HO3D 109.470 3.000
CEY C3D C2D H2D 108.340 3.000
CEY C3D C2D O2D 109.470 3.000
CEY C3D C2D C1D 111.000 3.000
CEY H2D C2D O2D 109.470 3.000
CEY H2D C2D C1D 108.340 3.000
CEY O2D C2D C1D 109.470 3.000
CEY C2D O2D HO2D 109.470 3.000
CEY C4D C5D H5D 108.340 3.000
CEY C4D C5D C6D 111.000 3.000
CEY C4D C5D O5D 109.470 3.000
CEY H5D C5D C6D 108.340 3.000
CEY H5D C5D O5D 109.470 3.000
CEY C6D C5D O5D 109.470 3.000
CEY C5D C6D H6D 109.470 3.000
CEY C5D C6D H6DA 109.470 3.000
CEY C5D C6D O6D 109.470 3.000
CEY H6D C6D H6DA 107.900 3.000
CEY H6D C6D O6D 109.470 3.000
CEY H6DA C6D O6D 109.470 3.000
CEY C6D O6D HO6D 109.470 3.000
CEY C5D O5D C1D 111.800 3.000
CEY O5D C1D H1D 109.470 3.000
CEY O5D C1D O4C 109.470 3.000
CEY O5D C1D C2D 109.470 3.000
CEY H1D C1D O4C 109.470 3.000
CEY H1D C1D C2D 108.340 3.000
CEY O4C C1D C2D 109.470 3.000
CEY C1D O4C C4C 111.800 3.000
CEY O4C C4C H4C 109.470 3.000
CEY O4C C4C C3C 109.470 3.000
CEY O4C C4C C5C 109.470 3.000
CEY H4C C4C C3C 108.340 3.000
CEY H4C C4C C5C 108.340 3.000
CEY C3C C4C C5C 111.000 3.000
CEY C4C C3C H3C 108.340 3.000
CEY C4C C3C O3C 109.470 3.000
CEY C4C C3C C2C 111.000 3.000
CEY H3C C3C O3C 109.470 3.000
CEY H3C C3C C2C 108.340 3.000
CEY O3C C3C C2C 109.470 3.000
CEY C3C O3C HO3C 109.470 3.000
CEY C3C C2C H2C 108.340 3.000
CEY C3C C2C O2C 109.470 3.000
CEY C3C C2C C1C 111.000 3.000
CEY H2C C2C O2C 109.470 3.000
CEY H2C C2C C1C 108.340 3.000
CEY O2C C2C C1C 109.470 3.000
CEY C2C O2C HO2C 109.470 3.000
CEY C4C C5C H5C 108.340 3.000
CEY C4C C5C C6C 111.000 3.000
CEY C4C C5C O5C 109.470 3.000
CEY H5C C5C C6C 108.340 3.000
CEY H5C C5C O5C 109.470 3.000
CEY C6C C5C O5C 109.470 3.000
CEY C5C C6C H6C 109.470 3.000
CEY C5C C6C H6CA 109.470 3.000
CEY C5C C6C O6C 109.470 3.000
CEY H6C C6C H6CA 107.900 3.000
CEY H6C C6C O6C 109.470 3.000
CEY H6CA C6C O6C 109.470 3.000
CEY C6C O6C HO6C 109.470 3.000
CEY C5C O5C C1C 111.800 3.000
CEY O5C C1C H1C 109.470 3.000
CEY O5C C1C O4B 109.470 3.000
CEY O5C C1C C2C 109.470 3.000
CEY H1C C1C O4B 109.470 3.000
CEY H1C C1C C2C 108.340 3.000
CEY O4B C1C C2C 109.470 3.000
CEY C1C O4B C4B 111.800 3.000
CEY O4B C4B H4B 109.470 3.000
CEY O4B C4B C3B 109.470 3.000
CEY O4B C4B C5B 109.470 3.000
CEY H4B C4B C3B 108.340 3.000
CEY H4B C4B C5B 108.340 3.000
CEY C3B C4B C5B 111.000 3.000
CEY C4B C3B H3B 108.340 3.000
CEY C4B C3B O3B 109.470 3.000
CEY C4B C3B C2B 111.000 3.000
CEY H3B C3B O3B 109.470 3.000
CEY H3B C3B C2B 108.340 3.000
CEY O3B C3B C2B 109.470 3.000
CEY C3B O3B HO3B 109.470 3.000
CEY C3B C2B H2B 108.340 3.000
CEY C3B C2B O2B 109.470 3.000
CEY C3B C2B C1B 111.000 3.000
CEY H2B C2B O2B 109.470 3.000
CEY H2B C2B C1B 108.340 3.000
CEY O2B C2B C1B 109.470 3.000
CEY C2B O2B HO2B 109.470 3.000
CEY C4B C5B H5B 108.340 3.000
CEY C4B C5B C6B 111.000 3.000
CEY C4B C5B O5B 109.470 3.000
CEY H5B C5B C6B 108.340 3.000
CEY H5B C5B O5B 109.470 3.000
CEY C6B C5B O5B 109.470 3.000
CEY C5B C6B H6B 109.470 3.000
CEY C5B C6B H6BA 109.470 3.000
CEY C5B C6B O6B 109.470 3.000
CEY H6B C6B H6BA 107.900 3.000
CEY H6B C6B O6B 109.470 3.000
CEY H6BA C6B O6B 109.470 3.000
CEY C6B O6B HO6B 109.470 3.000
CEY C5B O5B C1B 111.800 3.000
CEY O5B C1B H1B 109.470 3.000
CEY O5B C1B O4A 109.470 3.000
CEY O5B C1B C2B 109.470 3.000
CEY H1B C1B O4A 109.470 3.000
CEY H1B C1B C2B 108.340 3.000
CEY O4A C1B C2B 109.470 3.000
CEY C1B O4A C4A 111.800 3.000
CEY O4A C4A H4A 109.470 3.000
CEY O4A C4A C3A 109.470 3.000
CEY O4A C4A C5A 109.470 3.000
CEY H4A C4A C3A 108.340 3.000
CEY H4A C4A C5A 108.340 3.000
CEY C3A C4A C5A 111.000 3.000
CEY C4A C3A H3A 108.340 3.000
CEY C4A C3A O3A 109.470 3.000
CEY C4A C3A C2A 111.000 3.000
CEY H3A C3A O3A 109.470 3.000
CEY H3A C3A C2A 108.340 3.000
CEY O3A C3A C2A 109.470 3.000
CEY C3A O3A HO3A 109.470 3.000
CEY C3A C2A H2A 108.340 3.000
CEY C3A C2A O2A 109.470 3.000
CEY C3A C2A C1A 111.000 3.000
CEY H2A C2A O2A 109.470 3.000
CEY H2A C2A C1A 108.340 3.000
CEY O2A C2A C1A 109.470 3.000
CEY C2A O2A HO2A 109.470 3.000
CEY C4A C5A H5A 108.340 3.000
CEY C4A C5A C6A 111.000 3.000
CEY C4A C5A O5A 109.470 3.000
CEY H5A C5A C6A 108.340 3.000
CEY H5A C5A O5A 109.470 3.000
CEY C6A C5A O5A 109.470 3.000
CEY C5A C6A H6A 109.470 3.000
CEY C5A C6A H6AA 109.470 3.000
CEY C5A C6A O6A 109.470 3.000
CEY H6A C6A H6AA 107.900 3.000
CEY H6A C6A O6A 109.470 3.000
CEY H6AA C6A O6A 109.470 3.000
CEY C6A O6A HO6A 109.470 3.000
CEY C5A O5A C1A 111.800 3.000
CEY O5A C1A H1A 109.470 3.000
CEY O5A C1A O1A 109.470 3.000
CEY O5A C1A C2A 109.470 3.000
CEY H1A C1A O1A 109.470 3.000
CEY H1A C1A C2A 108.340 3.000
CEY O1A C1A C2A 109.470 3.000
CEY C1A O1A HO1A 109.470 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
CEY var_1 HO6F O6F C6F C5F 179.969 20.000 1
CEY var_2 O6F C6F C5F O5F 65.034 20.000 3
CEY var_3 C6F C5F C4F C3F 180.000 20.000 3
CEY var_4 C5F C4F O4F HO4F 179.727 20.000 1
CEY var_5 C5F C4F C3F C2F 60.000 20.000 3
CEY var_6 C4F C3F O3F HO3F -179.590 20.000 1
CEY var_7 C4F C3F C2F O2F 180.000 20.000 3
CEY var_8 C3F C2F O2F HO2F 179.667 20.000 1
CEY var_9 C6F C5F O5F C1F 180.000 20.000 1
CEY var_10 C5F O5F C1F O4E 60.000 20.000 1
CEY var_11 O5F C1F C2F C3F 60.000 20.000 3
CEY var_12 O5F C1F O4E C4E 72.546 20.000 1
CEY var_13 C1F O4E C4E C5E -155.618 20.000 1
CEY var_14 O4E C4E C3E C2E 180.000 20.000 3
CEY var_15 C4E C3E O3E HO3E -179.560 20.000 1
CEY var_16 C4E C3E C2E O2E 180.000 20.000 3
CEY var_17 C3E C2E O2E HO2E 179.663 20.000 1
CEY var_18 O4E C4E C5E O5E 180.000 20.000 3
CEY var_19 C4E C5E C6E O6E -175.830 20.000 3
CEY var_20 C5E C6E O6E HO6E 179.984 20.000 1
CEY var_21 C4E C5E O5E C1E 60.000 20.000 1
CEY var_22 C5E O5E C1E O4D 60.000 20.000 1
CEY var_23 O5E C1E C2E C3E 60.000 20.000 3
CEY var_24 O5E C1E O4D C4D 68.620 20.000 1
CEY var_25 C1E O4D C4D C5D -155.533 20.000 1
CEY var_26 O4D C4D C3D C2D 180.000 20.000 3
CEY var_27 C4D C3D O3D HO3D -179.579 20.000 1
CEY var_28 C4D C3D C2D O2D 180.000 20.000 3
CEY var_29 C3D C2D O2D HO2D 179.740 20.000 1
CEY var_30 O4D C4D C5D O5D 180.000 20.000 3
CEY var_31 C4D C5D C6D O6D -175.452 20.000 3
CEY var_32 C5D C6D O6D HO6D -179.942 20.000 1
CEY var_33 C4D C5D O5D C1D 60.000 20.000 1
CEY var_34 C5D O5D C1D O4C 60.000 20.000 1
CEY var_35 O5D C1D C2D C3D 60.000 20.000 3
CEY var_36 O5D C1D O4C C4C 72.568 20.000 1
CEY var_37 C1D O4C C4C C5C -155.706 20.000 1
CEY var_38 O4C C4C C3C C2C 180.000 20.000 3
CEY var_39 C4C C3C O3C HO3C -179.580 20.000 1
CEY var_40 C4C C3C C2C O2C 180.000 20.000 3
CEY var_41 C3C C2C O2C HO2C 179.677 20.000 1
CEY var_42 O4C C4C C5C O5C 180.000 20.000 3
CEY var_43 C4C C5C C6C O6C -175.880 20.000 3
CEY var_44 C5C C6C O6C HO6C 179.944 20.000 1
CEY var_45 C4C C5C O5C C1C 60.000 20.000 1
CEY var_46 C5C O5C C1C O4B 60.000 20.000 1
CEY var_47 O5C C1C C2C C3C 60.000 20.000 3
CEY var_48 O5C C1C O4B C4B 72.561 20.000 1
CEY var_49 C1C O4B C4B C5B -155.655 20.000 1
CEY var_50 O4B C4B C3B C2B 180.000 20.000 3
CEY var_51 C4B C3B O3B HO3B -179.561 20.000 1
CEY var_52 C4B C3B C2B O2B 180.000 20.000 3
CEY var_53 C3B C2B O2B HO2B 179.704 20.000 1
CEY var_54 O4B C4B C5B O5B 180.000 20.000 3
CEY var_55 C4B C5B C6B O6B -175.883 20.000 3
CEY var_56 C5B C6B O6B HO6B 179.959 20.000 1
CEY var_57 C4B C5B O5B C1B 60.000 20.000 1
CEY var_58 C5B O5B C1B O4A 60.000 20.000 1
CEY var_59 O5B C1B C2B C3B 60.000 20.000 3
CEY var_60 O5B C1B O4A C4A 69.440 20.000 1
CEY var_61 C1B O4A C4A C5A -156.230 20.000 1
CEY var_62 O4A C4A C3A C2A 180.000 20.000 3
CEY var_63 C4A C3A O3A HO3A -179.586 20.000 1
CEY var_64 C4A C3A C2A O2A 180.000 20.000 3
CEY var_65 C3A C2A O2A HO2A 179.689 20.000 1
CEY var_66 O4A C4A C5A O5A 180.000 20.000 3
CEY var_67 C4A C5A C6A O6A -176.122 20.000 3
CEY var_68 C5A C6A O6A HO6A 179.967 20.000 1
CEY var_69 C4A C5A O5A C1A 60.000 20.000 1
CEY var_70 C5A O5A C1A O1A 60.000 20.000 1
CEY var_71 O5A C1A C2A C3A 60.000 20.000 3
CEY var_72 O5A C1A O1A HO1A 59.962 20.000 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
CEY chir_01 C1A O1A C2A O5A positiv
CEY chir_02 C1B C2B O4A O5B negativ
CEY chir_03 C1C C2C O4B O5C negativ
CEY chir_04 C1D C2D O4C O5D negativ
CEY chir_05 C1E C2E O4D O5E negativ
CEY chir_06 C1F C2F O4E O5F negativ
CEY chir_07 C2A C1A O2A C3A positiv
CEY chir_08 C2B C1B O2B C3B positiv
CEY chir_09 C2C C1C O2C C3C positiv
CEY chir_10 C2D C1D O2D C3D positiv
CEY chir_11 C2E C1E O2E C3E positiv
CEY chir_12 C2F C1F O2F C3F positiv
CEY chir_13 C3A C2A O3A C4A negativ
CEY chir_14 C3B C2B O3B C4B negativ
CEY chir_15 C3C C2C O3C C4C negativ
CEY chir_16 C3D C2D O3D C4D negativ
CEY chir_17 C3E C2E O3E C4E negativ
CEY chir_18 C3F C2F O3F C4F negativ
CEY chir_19 C4A C3A O4A C5A positiv
CEY chir_20 C4B C3B O4B C5B positiv
CEY chir_21 C4C C3C O4C C5C positiv
CEY chir_22 C4D C3D O4D C5D positiv
CEY chir_23 C4E C3E O4E C5E positiv
CEY chir_24 C4F C3F O4F C5F positiv
CEY chir_25 C5A C4A O5A C6A positiv
CEY chir_26 C5B C4B O5B C6B positiv
CEY chir_27 C5C C4C O5C C6C positiv
CEY chir_28 C5D C4D O5D C6D positiv
CEY chir_29 C5E C4E O5E C6E positiv
CEY chir_30 C5F C4F O5F C6F positiv
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