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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
CEX CEX 'alpha-D-glucopyranosyl-(1->4)-alpha-' non-polymer 108 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CEX O6E O OH1 0.000 0.000 0.000 0.000
CEX HO6E H H 0.000 0.877 -0.403 0.058
CEX C6E C CH2 0.000 0.087 1.223 -0.733
CEX H6E H H 0.000 0.463 1.020 -1.737
CEX H6EA H H 0.000 0.769 1.906 -0.221
CEX C5E C CH1 0.000 -1.301 1.862 -0.826
CEX H5E H H 0.000 -2.008 1.141 -1.260
CEX C4E C CH1 0.000 -1.232 3.107 -1.714
CEX H4E H H 0.000 -0.496 3.811 -1.302
CEX O4E O OH1 0.000 -0.845 2.730 -3.037
CEX HO4E H H 0.000 -0.806 3.517 -3.597
CEX C3E C CH1 0.000 -2.610 3.773 -1.754
CEX H3E H H 0.000 -3.337 3.088 -2.212
CEX O3E O OH1 0.000 -2.537 4.976 -2.522
CEX HO3E H H 0.000 -3.406 5.399 -2.540
CEX C2E C CH1 0.000 -3.047 4.103 -0.324
CEX H2E H H 0.000 -2.348 4.828 0.116
CEX O2E O OH1 0.000 -4.364 4.659 -0.342
CEX HO2E H H 0.000 -4.639 4.863 0.562
CEX O5E O O2 0.000 -1.743 2.235 0.481
CEX C1E C CH1 0.000 -3.047 2.820 0.511
CEX H1E H H 0.000 -3.318 3.058 1.549
CEX O4D O O2 0.000 -3.995 1.898 -0.030
CEX C4D C CH1 0.000 -4.218 0.748 0.787
CEX H4D H H 0.000 -3.280 0.461 1.282
CEX C3D C CH1 0.000 -5.279 1.067 1.844
CEX H3D H H 0.000 -6.201 1.402 1.349
CEX O3D O OH1 0.000 -4.798 2.099 2.707
CEX HO3D H H 0.000 -5.465 2.294 3.378
CEX C2D C CH1 0.000 -5.566 -0.195 2.663
CEX H2D H H 0.000 -4.655 -0.500 3.197
CEX O2D O OH1 0.000 -6.605 0.073 3.605
CEX HO2D H H 0.000 -6.788 -0.727 4.117
CEX C5D C CH1 0.000 -4.710 -0.411 -0.085
CEX H5D H H 0.000 -5.626 -0.110 -0.612
CEX C6D C CH2 0.000 -3.631 -0.777 -1.106
CEX H6D H H 0.000 -2.745 -1.141 -0.582
CEX H6DA H H 0.000 -3.370 0.107 -1.691
CEX O6D O OH1 0.000 -4.125 -1.797 -1.976
CEX HO6D H H 0.000 -3.443 -2.028 -2.621
CEX O5D O O2 0.000 -4.988 -1.544 0.743
CEX C1D C CH1 0.000 -6.006 -1.317 1.719
CEX H1D H H 0.000 -6.171 -2.238 2.297
CEX O4C O O2 0.000 -7.219 -0.941 1.064
CEX C4C C CH1 0.000 -7.864 -2.014 0.376
CEX H4C H H 0.000 -7.106 -2.684 -0.052
CEX C3C C CH1 0.000 -8.744 -2.795 1.357
CEX H3C H H 0.000 -9.469 -2.115 1.824
CEX O3C O OH1 0.000 -7.924 -3.388 2.367
CEX HO3C H H 0.000 -8.479 -3.886 2.981
CEX C2C C CH1 0.000 -9.489 -3.894 0.593
CEX H2C H H 0.000 -8.764 -4.604 0.169
CEX O2C O OH1 0.000 -10.368 -4.584 1.485
CEX HO2C H H 0.000 -10.841 -5.274 1.001
CEX C5C C CH1 0.000 -8.741 -1.450 -0.745
CEX H5C H H 0.000 -9.472 -0.748 -0.320
CEX C6C C CH2 0.000 -7.862 -0.718 -1.761
CEX H6C H H 0.000 -7.184 -1.430 -2.234
CEX H6CA H H 0.000 -7.281 0.053 -1.250
CEX O6C O OH1 0.000 -8.689 -0.112 -2.756
CEX HO6C H H 0.000 -8.133 0.351 -3.398
CEX O5C O O2 0.000 -9.430 -2.521 -1.394
CEX C1C C CH1 0.000 -10.303 -3.258 -0.536
CEX H1C H H 0.000 -10.806 -4.045 -1.114
CEX O4B O O2 0.000 -11.282 -2.376 0.020
CEX C4B C CH1 0.000 -12.270 -1.943 -0.915
CEX H4B H H 0.000 -11.811 -1.820 -1.905
CEX C3B C CH1 0.000 -13.390 -2.985 -0.996
CEX H3B H H 0.000 -13.817 -3.146 0.004
CEX O3B O OH1 0.000 -12.862 -4.215 -1.496
CEX HO3B H H 0.000 -13.571 -4.871 -1.552
CEX C2B C CH1 0.000 -14.481 -2.474 -1.943
CEX H2B H H 0.000 -14.067 -2.362 -2.955
CEX O2B O OH1 0.000 -15.565 -3.405 -1.970
CEX HO2B H H 0.000 -16.254 -3.079 -2.564
CEX C5B C CH1 0.000 -12.860 -0.607 -0.455
CEX H5B H H 0.000 -13.283 -0.721 0.553
CEX C6B C CH2 0.000 -11.759 0.456 -0.429
CEX H6B H H 0.000 -11.389 0.620 -1.443
CEX H6BA H H 0.000 -10.939 0.114 0.206
CEX O6B O OH1 0.000 -12.289 1.678 0.090
CEX HO6B H H 0.000 -11.593 2.349 0.106
CEX O5B O O2 0.000 -13.889 -0.204 -1.361
CEX C1B C CH1 0.000 -14.986 -1.117 -1.442
CEX H1B H H 0.000 -15.738 -0.725 -2.141
CEX O4A O O2 0.000 -15.572 -1.275 -0.150
CEX C4A C CH1 0.000 -16.263 -0.115 0.320
CEX H4A H H 0.000 -15.734 0.788 -0.014
CEX C3A C CH1 0.000 -17.690 -0.108 -0.238
CEX H3A H H 0.000 -18.203 -1.035 0.054
CEX O3A O OH1 0.000 -17.645 -0.014 -1.663
CEX HO3A H H 0.000 -18.547 -0.002 -2.012
CEX C2A C CH1 0.000 -18.444 1.097 0.332
CEX H2A H H 0.000 -17.960 2.025 -0.003
CEX O2A O OH1 0.000 -19.797 1.073 -0.124
CEX HO2A H H 0.000 -20.273 1.831 0.241
CEX C5A C CH1 0.000 -16.322 -0.138 1.849
CEX H5A H H 0.000 -16.816 -1.061 2.184
CEX C6A C CH2 0.000 -14.901 -0.084 2.416
CEX H6A H H 0.000 -14.437 0.866 2.142
CEX H6AA H H 0.000 -14.314 -0.907 2.003
CEX O6A O OH1 0.000 -14.952 -0.198 3.839
CEX HO6A H H 0.000 -14.054 -0.164 4.196
CEX O5A O O2 0.000 -17.063 0.994 2.313
CEX C1A C CH1 0.000 -18.418 1.028 1.861
CEX H1A H H 0.000 -18.920 1.913 2.276
CEX O1A O OH1 0.000 -19.096 -0.153 2.297
CEX HO1A H H 0.000 -19.079 -0.196 3.263
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
CEX O6E n/a C6E START
CEX HO6E O6E . .
CEX C6E O6E C5E .
CEX H6E C6E . .
CEX H6EA C6E . .
CEX C5E C6E O5E .
CEX H5E C5E . .
CEX C4E C5E C3E .
CEX H4E C4E . .
CEX O4E C4E HO4E .
CEX HO4E O4E . .
CEX C3E C4E C2E .
CEX H3E C3E . .
CEX O3E C3E HO3E .
CEX HO3E O3E . .
CEX C2E C3E O2E .
CEX H2E C2E . .
CEX O2E C2E HO2E .
CEX HO2E O2E . .
CEX O5E C5E C1E .
CEX C1E O5E O4D .
CEX H1E C1E . .
CEX O4D C1E C4D .
CEX C4D O4D C5D .
CEX H4D C4D . .
CEX C3D C4D C2D .
CEX H3D C3D . .
CEX O3D C3D HO3D .
CEX HO3D O3D . .
CEX C2D C3D O2D .
CEX H2D C2D . .
CEX O2D C2D HO2D .
CEX HO2D O2D . .
CEX C5D C4D O5D .
CEX H5D C5D . .
CEX C6D C5D O6D .
CEX H6D C6D . .
CEX H6DA C6D . .
CEX O6D C6D HO6D .
CEX HO6D O6D . .
CEX O5D C5D C1D .
CEX C1D O5D O4C .
CEX H1D C1D . .
CEX O4C C1D C4C .
CEX C4C O4C C5C .
CEX H4C C4C . .
CEX C3C C4C C2C .
CEX H3C C3C . .
CEX O3C C3C HO3C .
CEX HO3C O3C . .
CEX C2C C3C O2C .
CEX H2C C2C . .
CEX O2C C2C HO2C .
CEX HO2C O2C . .
CEX C5C C4C O5C .
CEX H5C C5C . .
CEX C6C C5C O6C .
CEX H6C C6C . .
CEX H6CA C6C . .
CEX O6C C6C HO6C .
CEX HO6C O6C . .
CEX O5C C5C C1C .
CEX C1C O5C O4B .
CEX H1C C1C . .
CEX O4B C1C C4B .
CEX C4B O4B C5B .
CEX H4B C4B . .
CEX C3B C4B C2B .
CEX H3B C3B . .
CEX O3B C3B HO3B .
CEX HO3B O3B . .
CEX C2B C3B O2B .
CEX H2B C2B . .
CEX O2B C2B HO2B .
CEX HO2B O2B . .
CEX C5B C4B O5B .
CEX H5B C5B . .
CEX C6B C5B O6B .
CEX H6B C6B . .
CEX H6BA C6B . .
CEX O6B C6B HO6B .
CEX HO6B O6B . .
CEX O5B C5B C1B .
CEX C1B O5B O4A .
CEX H1B C1B . .
CEX O4A C1B C4A .
CEX C4A O4A C5A .
CEX H4A C4A . .
CEX C3A C4A C2A .
CEX H3A C3A . .
CEX O3A C3A HO3A .
CEX HO3A O3A . .
CEX C2A C3A O2A .
CEX H2A C2A . .
CEX O2A C2A HO2A .
CEX HO2A O2A . .
CEX C5A C4A O5A .
CEX H5A C5A . .
CEX C6A C5A O6A .
CEX H6A C6A . .
CEX H6AA C6A . .
CEX O6A C6A HO6A .
CEX HO6A O6A . .
CEX O5A C5A C1A .
CEX C1A O5A O1A .
CEX H1A C1A . .
CEX O1A C1A HO1A .
CEX HO1A O1A . END
CEX C1A C2A . ADD
CEX C1B C2B . ADD
CEX C1C C2C . ADD
CEX C1D C2D . ADD
CEX C1E C2E . 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
CEX C1A O5A single 1.426 0.020
CEX C1A C2A single 1.524 0.020
CEX O1A C1A single 1.432 0.020
CEX H1A C1A single 1.099 0.020
CEX HO1A O1A single 0.967 0.020
CEX C1B O5B single 1.426 0.020
CEX C1B C2B single 1.524 0.020
CEX O4A C1B single 1.426 0.020
CEX H1B C1B single 1.099 0.020
CEX C1C O5C single 1.426 0.020
CEX C1C C2C single 1.524 0.020
CEX O4B C1C single 1.426 0.020
CEX H1C C1C single 1.099 0.020
CEX C1D O5D single 1.426 0.020
CEX C1D C2D single 1.524 0.020
CEX O4C C1D single 1.426 0.020
CEX H1D C1D single 1.099 0.020
CEX C1E O5E single 1.426 0.020
CEX O4D C1E single 1.426 0.020
CEX C1E C2E single 1.524 0.020
CEX H1E C1E single 1.099 0.020
CEX C2A C3A single 1.524 0.020
CEX O2A C2A single 1.432 0.020
CEX H2A C2A single 1.099 0.020
CEX HO2A O2A single 0.967 0.020
CEX C2B C3B single 1.524 0.020
CEX O2B C2B single 1.432 0.020
CEX H2B C2B single 1.099 0.020
CEX HO2B O2B single 0.967 0.020
CEX C2C C3C single 1.524 0.020
CEX O2C C2C single 1.432 0.020
CEX H2C C2C single 1.099 0.020
CEX HO2C O2C single 0.967 0.020
CEX C2D C3D single 1.524 0.020
CEX O2D C2D single 1.432 0.020
CEX H2D C2D single 1.099 0.020
CEX HO2D O2D single 0.967 0.020
CEX C2E C3E single 1.524 0.020
CEX O2E C2E single 1.432 0.020
CEX H2E C2E single 1.099 0.020
CEX HO2E O2E single 0.967 0.020
CEX C3A C4A single 1.524 0.020
CEX O3A C3A single 1.432 0.020
CEX H3A C3A single 1.099 0.020
CEX HO3A O3A single 0.967 0.020
CEX C3B C4B single 1.524 0.020
CEX O3B C3B single 1.432 0.020
CEX H3B C3B single 1.099 0.020
CEX HO3B O3B single 0.967 0.020
CEX C3C C4C single 1.524 0.020
CEX O3C C3C single 1.432 0.020
CEX H3C C3C single 1.099 0.020
CEX HO3C O3C single 0.967 0.020
CEX C3D C4D single 1.524 0.020
CEX O3D C3D single 1.432 0.020
CEX H3D C3D single 1.099 0.020
CEX HO3D O3D single 0.967 0.020
CEX C3E C4E single 1.524 0.020
CEX O3E C3E single 1.432 0.020
CEX H3E C3E single 1.099 0.020
CEX HO3E O3E single 0.967 0.020
CEX C4A O4A single 1.426 0.020
CEX C5A C4A single 1.524 0.020
CEX H4A C4A single 1.099 0.020
CEX C4B O4B single 1.426 0.020
CEX C5B C4B single 1.524 0.020
CEX H4B C4B single 1.099 0.020
CEX C5C C4C single 1.524 0.020
CEX C4C O4C single 1.426 0.020
CEX H4C C4C single 1.099 0.020
CEX C5D C4D single 1.524 0.020
CEX C4D O4D single 1.426 0.020
CEX H4D C4D single 1.099 0.020
CEX C4E C5E single 1.524 0.020
CEX O4E C4E single 1.432 0.020
CEX H4E C4E single 1.099 0.020
CEX HO4E O4E single 0.967 0.020
CEX C6A C5A single 1.524 0.020
CEX O5A C5A single 1.426 0.020
CEX H5A C5A single 1.099 0.020
CEX C6B C5B single 1.524 0.020
CEX O5B C5B single 1.426 0.020
CEX H5B C5B single 1.099 0.020
CEX C6C C5C single 1.524 0.020
CEX O5C C5C single 1.426 0.020
CEX H5C C5C single 1.099 0.020
CEX C6D C5D single 1.524 0.020
CEX O5D C5D single 1.426 0.020
CEX H5D C5D single 1.099 0.020
CEX C5E C6E single 1.524 0.020
CEX O5E C5E single 1.426 0.020
CEX H5E C5E single 1.099 0.020
CEX O6A C6A single 1.432 0.020
CEX H6A C6A single 1.092 0.020
CEX H6AA C6A single 1.092 0.020
CEX HO6A O6A single 0.967 0.020
CEX O6B C6B single 1.432 0.020
CEX H6B C6B single 1.092 0.020
CEX H6BA C6B single 1.092 0.020
CEX HO6B O6B single 0.967 0.020
CEX O6C C6C single 1.432 0.020
CEX H6C C6C single 1.092 0.020
CEX H6CA C6C single 1.092 0.020
CEX HO6C O6C single 0.967 0.020
CEX O6D C6D single 1.432 0.020
CEX H6D C6D single 1.092 0.020
CEX H6DA C6D single 1.092 0.020
CEX HO6D O6D single 0.967 0.020
CEX C6E O6E single 1.432 0.020
CEX H6E C6E single 1.092 0.020
CEX H6EA C6E single 1.092 0.020
CEX HO6E O6E 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
CEX HO6E O6E C6E 109.470 3.000
CEX O6E C6E H6E 109.470 3.000
CEX O6E C6E H6EA 109.470 3.000
CEX O6E C6E C5E 109.470 3.000
CEX H6E C6E H6EA 107.900 3.000
CEX H6E C6E C5E 109.470 3.000
CEX H6EA C6E C5E 109.470 3.000
CEX C6E C5E H5E 108.340 3.000
CEX C6E C5E C4E 111.000 3.000
CEX C6E C5E O5E 109.470 3.000
CEX H5E C5E C4E 108.340 3.000
CEX H5E C5E O5E 109.470 3.000
CEX C4E C5E O5E 109.470 3.000
CEX C5E C4E H4E 108.340 3.000
CEX C5E C4E O4E 109.470 3.000
CEX C5E C4E C3E 111.000 3.000
CEX H4E C4E O4E 109.470 3.000
CEX H4E C4E C3E 108.340 3.000
CEX O4E C4E C3E 109.470 3.000
CEX C4E O4E HO4E 109.470 3.000
CEX C4E C3E H3E 108.340 3.000
CEX C4E C3E O3E 109.470 3.000
CEX C4E C3E C2E 111.000 3.000
CEX H3E C3E O3E 109.470 3.000
CEX H3E C3E C2E 108.340 3.000
CEX O3E C3E C2E 109.470 3.000
CEX C3E O3E HO3E 109.470 3.000
CEX C3E C2E H2E 108.340 3.000
CEX C3E C2E O2E 109.470 3.000
CEX C3E C2E C1E 111.000 3.000
CEX H2E C2E O2E 109.470 3.000
CEX H2E C2E C1E 108.340 3.000
CEX O2E C2E C1E 109.470 3.000
CEX C2E O2E HO2E 109.470 3.000
CEX C5E O5E C1E 111.800 3.000
CEX O5E C1E H1E 109.470 3.000
CEX O5E C1E O4D 109.470 3.000
CEX O5E C1E C2E 109.470 3.000
CEX H1E C1E O4D 109.470 3.000
CEX H1E C1E C2E 108.340 3.000
CEX O4D C1E C2E 109.470 3.000
CEX C1E O4D C4D 111.800 3.000
CEX O4D C4D H4D 109.470 3.000
CEX O4D C4D C3D 109.470 3.000
CEX O4D C4D C5D 109.470 3.000
CEX H4D C4D C3D 108.340 3.000
CEX H4D C4D C5D 108.340 3.000
CEX C3D C4D C5D 111.000 3.000
CEX C4D C3D H3D 108.340 3.000
CEX C4D C3D O3D 109.470 3.000
CEX C4D C3D C2D 111.000 3.000
CEX H3D C3D O3D 109.470 3.000
CEX H3D C3D C2D 108.340 3.000
CEX O3D C3D C2D 109.470 3.000
CEX C3D O3D HO3D 109.470 3.000
CEX C3D C2D H2D 108.340 3.000
CEX C3D C2D O2D 109.470 3.000
CEX C3D C2D C1D 111.000 3.000
CEX H2D C2D O2D 109.470 3.000
CEX H2D C2D C1D 108.340 3.000
CEX O2D C2D C1D 109.470 3.000
CEX C2D O2D HO2D 109.470 3.000
CEX C4D C5D H5D 108.340 3.000
CEX C4D C5D C6D 111.000 3.000
CEX C4D C5D O5D 109.470 3.000
CEX H5D C5D C6D 108.340 3.000
CEX H5D C5D O5D 109.470 3.000
CEX C6D C5D O5D 109.470 3.000
CEX C5D C6D H6D 109.470 3.000
CEX C5D C6D H6DA 109.470 3.000
CEX C5D C6D O6D 109.470 3.000
CEX H6D C6D H6DA 107.900 3.000
CEX H6D C6D O6D 109.470 3.000
CEX H6DA C6D O6D 109.470 3.000
CEX C6D O6D HO6D 109.470 3.000
CEX C5D O5D C1D 111.800 3.000
CEX O5D C1D H1D 109.470 3.000
CEX O5D C1D O4C 109.470 3.000
CEX O5D C1D C2D 109.470 3.000
CEX H1D C1D O4C 109.470 3.000
CEX H1D C1D C2D 108.340 3.000
CEX O4C C1D C2D 109.470 3.000
CEX C1D O4C C4C 111.800 3.000
CEX O4C C4C H4C 109.470 3.000
CEX O4C C4C C3C 109.470 3.000
CEX O4C C4C C5C 109.470 3.000
CEX H4C C4C C3C 108.340 3.000
CEX H4C C4C C5C 108.340 3.000
CEX C3C C4C C5C 111.000 3.000
CEX C4C C3C H3C 108.340 3.000
CEX C4C C3C O3C 109.470 3.000
CEX C4C C3C C2C 111.000 3.000
CEX H3C C3C O3C 109.470 3.000
CEX H3C C3C C2C 108.340 3.000
CEX O3C C3C C2C 109.470 3.000
CEX C3C O3C HO3C 109.470 3.000
CEX C3C C2C H2C 108.340 3.000
CEX C3C C2C O2C 109.470 3.000
CEX C3C C2C C1C 111.000 3.000
CEX H2C C2C O2C 109.470 3.000
CEX H2C C2C C1C 108.340 3.000
CEX O2C C2C C1C 109.470 3.000
CEX C2C O2C HO2C 109.470 3.000
CEX C4C C5C H5C 108.340 3.000
CEX C4C C5C C6C 111.000 3.000
CEX C4C C5C O5C 109.470 3.000
CEX H5C C5C C6C 108.340 3.000
CEX H5C C5C O5C 109.470 3.000
CEX C6C C5C O5C 109.470 3.000
CEX C5C C6C H6C 109.470 3.000
CEX C5C C6C H6CA 109.470 3.000
CEX C5C C6C O6C 109.470 3.000
CEX H6C C6C H6CA 107.900 3.000
CEX H6C C6C O6C 109.470 3.000
CEX H6CA C6C O6C 109.470 3.000
CEX C6C O6C HO6C 109.470 3.000
CEX C5C O5C C1C 111.800 3.000
CEX O5C C1C H1C 109.470 3.000
CEX O5C C1C O4B 109.470 3.000
CEX O5C C1C C2C 109.470 3.000
CEX H1C C1C O4B 109.470 3.000
CEX H1C C1C C2C 108.340 3.000
CEX O4B C1C C2C 109.470 3.000
CEX C1C O4B C4B 111.800 3.000
CEX O4B C4B H4B 109.470 3.000
CEX O4B C4B C3B 109.470 3.000
CEX O4B C4B C5B 109.470 3.000
CEX H4B C4B C3B 108.340 3.000
CEX H4B C4B C5B 108.340 3.000
CEX C3B C4B C5B 111.000 3.000
CEX C4B C3B H3B 108.340 3.000
CEX C4B C3B O3B 109.470 3.000
CEX C4B C3B C2B 111.000 3.000
CEX H3B C3B O3B 109.470 3.000
CEX H3B C3B C2B 108.340 3.000
CEX O3B C3B C2B 109.470 3.000
CEX C3B O3B HO3B 109.470 3.000
CEX C3B C2B H2B 108.340 3.000
CEX C3B C2B O2B 109.470 3.000
CEX C3B C2B C1B 111.000 3.000
CEX H2B C2B O2B 109.470 3.000
CEX H2B C2B C1B 108.340 3.000
CEX O2B C2B C1B 109.470 3.000
CEX C2B O2B HO2B 109.470 3.000
CEX C4B C5B H5B 108.340 3.000
CEX C4B C5B C6B 111.000 3.000
CEX C4B C5B O5B 109.470 3.000
CEX H5B C5B C6B 108.340 3.000
CEX H5B C5B O5B 109.470 3.000
CEX C6B C5B O5B 109.470 3.000
CEX C5B C6B H6B 109.470 3.000
CEX C5B C6B H6BA 109.470 3.000
CEX C5B C6B O6B 109.470 3.000
CEX H6B C6B H6BA 107.900 3.000
CEX H6B C6B O6B 109.470 3.000
CEX H6BA C6B O6B 109.470 3.000
CEX C6B O6B HO6B 109.470 3.000
CEX C5B O5B C1B 111.800 3.000
CEX O5B C1B H1B 109.470 3.000
CEX O5B C1B O4A 109.470 3.000
CEX O5B C1B C2B 109.470 3.000
CEX H1B C1B O4A 109.470 3.000
CEX H1B C1B C2B 108.340 3.000
CEX O4A C1B C2B 109.470 3.000
CEX C1B O4A C4A 111.800 3.000
CEX O4A C4A H4A 109.470 3.000
CEX O4A C4A C3A 109.470 3.000
CEX O4A C4A C5A 109.470 3.000
CEX H4A C4A C3A 108.340 3.000
CEX H4A C4A C5A 108.340 3.000
CEX C3A C4A C5A 111.000 3.000
CEX C4A C3A H3A 108.340 3.000
CEX C4A C3A O3A 109.470 3.000
CEX C4A C3A C2A 111.000 3.000
CEX H3A C3A O3A 109.470 3.000
CEX H3A C3A C2A 108.340 3.000
CEX O3A C3A C2A 109.470 3.000
CEX C3A O3A HO3A 109.470 3.000
CEX C3A C2A H2A 108.340 3.000
CEX C3A C2A O2A 109.470 3.000
CEX C3A C2A C1A 111.000 3.000
CEX H2A C2A O2A 109.470 3.000
CEX H2A C2A C1A 108.340 3.000
CEX O2A C2A C1A 109.470 3.000
CEX C2A O2A HO2A 109.470 3.000
CEX C4A C5A H5A 108.340 3.000
CEX C4A C5A C6A 111.000 3.000
CEX C4A C5A O5A 109.470 3.000
CEX H5A C5A C6A 108.340 3.000
CEX H5A C5A O5A 109.470 3.000
CEX C6A C5A O5A 109.470 3.000
CEX C5A C6A H6A 109.470 3.000
CEX C5A C6A H6AA 109.470 3.000
CEX C5A C6A O6A 109.470 3.000
CEX H6A C6A H6AA 107.900 3.000
CEX H6A C6A O6A 109.470 3.000
CEX H6AA C6A O6A 109.470 3.000
CEX C6A O6A HO6A 109.470 3.000
CEX C5A O5A C1A 111.800 3.000
CEX O5A C1A H1A 109.470 3.000
CEX O5A C1A O1A 109.470 3.000
CEX O5A C1A C2A 109.470 3.000
CEX H1A C1A O1A 109.470 3.000
CEX H1A C1A C2A 108.340 3.000
CEX O1A C1A C2A 109.470 3.000
CEX 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
CEX var_1 HO6E O6E C6E C5E 179.963 20.000 1
CEX var_2 O6E C6E C5E O5E 65.035 20.000 3
CEX var_3 C6E C5E C4E C3E 180.000 20.000 3
CEX var_4 C5E C4E O4E HO4E 179.712 20.000 1
CEX var_5 C5E C4E C3E C2E 60.000 20.000 3
CEX var_6 C4E C3E O3E HO3E -179.562 20.000 1
CEX var_7 C4E C3E C2E O2E 180.000 20.000 3
CEX var_8 C3E C2E O2E HO2E 179.726 20.000 1
CEX var_9 C6E C5E O5E C1E 180.000 20.000 1
CEX var_10 C5E O5E C1E O4D 60.000 20.000 1
CEX var_11 O5E C1E C2E C3E 60.000 20.000 3
CEX var_12 O5E C1E O4D C4D 68.842 20.000 1
CEX var_13 C1E O4D C4D C5D -155.119 20.000 1
CEX var_14 O4D C4D C3D C2D 180.000 20.000 3
CEX var_15 C4D C3D O3D HO3D -179.530 20.000 1
CEX var_16 C4D C3D C2D O2D 180.000 20.000 3
CEX var_17 C3D C2D O2D HO2D 179.660 20.000 1
CEX var_18 O4D C4D C5D O5D 180.000 20.000 3
CEX var_19 C4D C5D C6D O6D -176.145 20.000 3
CEX var_20 C5D C6D O6D HO6D 179.980 20.000 1
CEX var_21 C4D C5D O5D C1D 60.000 20.000 1
CEX var_22 C5D O5D C1D O4C 60.000 20.000 1
CEX var_23 O5D C1D C2D C3D 60.000 20.000 3
CEX var_24 O5D C1D O4C C4C 72.283 20.000 1
CEX var_25 C1D O4C C4C C5C -155.377 20.000 1
CEX var_26 O4C C4C C3C C2C 180.000 20.000 3
CEX var_27 C4C C3C O3C HO3C -179.559 20.000 1
CEX var_28 C4C C3C C2C O2C 180.000 20.000 3
CEX var_29 C3C C2C O2C HO2C 179.701 20.000 1
CEX var_30 O4C C4C C5C O5C 180.000 20.000 3
CEX var_31 C4C C5C C6C O6C -175.948 20.000 3
CEX var_32 C5C C6C O6C HO6C -179.984 20.000 1
CEX var_33 C4C C5C O5C C1C 60.000 20.000 1
CEX var_34 C5C O5C C1C O4B 60.000 20.000 1
CEX var_35 O5C C1C C2C C3C 60.000 20.000 3
CEX var_36 O5C C1C O4B C4B 72.255 20.000 1
CEX var_37 C1C O4B C4B C5B -155.346 20.000 1
CEX var_38 O4B C4B C3B C2B 180.000 20.000 3
CEX var_39 C4B C3B O3B HO3B -179.600 20.000 1
CEX var_40 C4B C3B C2B O2B 180.000 20.000 3
CEX var_41 C3B C2B O2B HO2B 179.681 20.000 1
CEX var_42 O4B C4B C5B O5B 180.000 20.000 3
CEX var_43 C4B C5B C6B O6B -175.944 20.000 3
CEX var_44 C5B C6B O6B HO6B 179.999 20.000 1
CEX var_45 C4B C5B O5B C1B 60.000 20.000 1
CEX var_46 C5B O5B C1B O4A 60.000 20.000 1
CEX var_47 O5B C1B C2B C3B 60.000 20.000 3
CEX var_48 O5B C1B O4A C4A 69.468 20.000 1
CEX var_49 C1B O4A C4A C5A -155.852 20.000 1
CEX var_50 O4A C4A C3A C2A 180.000 20.000 3
CEX var_51 C4A C3A O3A HO3A -179.539 20.000 1
CEX var_52 C4A C3A C2A O2A 180.000 20.000 3
CEX var_53 C3A C2A O2A HO2A 179.642 20.000 1
CEX var_54 O4A C4A C5A O5A 180.000 20.000 3
CEX var_55 C4A C5A C6A O6A -176.020 20.000 3
CEX var_56 C5A C6A O6A HO6A 179.996 20.000 1
CEX var_57 C4A C5A O5A C1A 60.000 20.000 1
CEX var_58 C5A O5A C1A O1A 60.000 20.000 1
CEX var_59 O5A C1A C2A C3A 60.000 20.000 3
CEX var_60 O5A C1A O1A HO1A 60.043 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
CEX chir_01 C1A O1A C2A O5A positiv
CEX chir_02 C1B C2B O4A O5B negativ
CEX chir_03 C1C C2C O4B O5C negativ
CEX chir_04 C1D C2D O4C O5D negativ
CEX chir_05 C1E C2E O4D O5E negativ
CEX chir_06 C2A C1A O2A C3A positiv
CEX chir_07 C2B C1B O2B C3B positiv
CEX chir_08 C2C C1C O2C C3C positiv
CEX chir_09 C2D C1D O2D C3D positiv
CEX chir_10 C2E C1E O2E C3E positiv
CEX chir_11 C3A C2A O3A C4A negativ
CEX chir_12 C3B C2B O3B C4B negativ
CEX chir_13 C3C C2C O3C C4C negativ
CEX chir_14 C3D C2D O3D C4D negativ
CEX chir_15 C3E C2E O3E C4E negativ
CEX chir_16 C4A C3A O4A C5A positiv
CEX chir_17 C4B C3B O4B C5B positiv
CEX chir_18 C4C C3C O4C C5C positiv
CEX chir_19 C4D C3D O4D C5D positiv
CEX chir_20 C4E C3E O4E C5E positiv
CEX chir_21 C5A C4A O5A C6A positiv
CEX chir_22 C5B C4B O5B C6B positiv
CEX chir_23 C5C C4C O5C C6C positiv
CEX chir_24 C5D C4D O5D C6D positiv
CEX chir_25 C5E C4E O5E C6E positiv
# ------------------------------------------------------
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