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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
CE8 CE8 'CELLOOCTAOSE ' non-polymer 171 89 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CE8
#
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
CE8 O6A O OH1 0.000 0.000 0.000 0.000
CE8 HO6A H H 0.000 0.583 0.738 0.219
CE8 C6A C CH2 0.000 -1.069 0.470 -0.801
CE8 H6A1 H H 0.000 -1.977 0.547 -0.200
CE8 H6A2 H H 0.000 -1.240 -0.217 -1.632
CE8 C5A C CH1 0.000 -0.698 1.847 -1.345
CE8 H5A H H 0.000 -0.520 2.532 -0.504
CE8 O5A O O2 0.000 0.508 1.704 -2.097
CE8 C1A C CH1 0.000 1.016 2.952 -2.560
CE8 H1A H H 0.000 1.207 3.613 -1.702
CE8 O1A O OH1 0.000 2.230 2.743 -3.280
CE8 HO1A H H 0.000 2.755 3.554 -3.268
CE8 C2A C CH1 0.000 0.017 3.618 -3.507
CE8 H2A H H 0.000 -0.070 3.009 -4.417
CE8 O2A O OH1 0.000 0.491 4.917 -3.864
CE8 HO2A H H 0.000 -0.084 5.588 -3.472
CE8 C3A C CH1 0.000 -1.362 3.744 -2.861
CE8 H3A H H 0.000 -1.321 4.514 -2.078
CE8 O3A O OH1 0.000 -2.313 4.140 -3.851
CE8 HO3A H H 0.000 -2.035 4.976 -4.248
CE8 C4A C CH1 0.000 -1.803 2.421 -2.235
CE8 H4A H H 0.000 -2.032 1.702 -3.034
CE8 O4A O O2 0.000 -2.969 2.638 -1.456
CE8 C1B C CH1 0.000 -4.070 1.873 -1.947
CE8 H1B H H 0.000 -3.824 0.803 -1.900
CE8 O5B O O2 0.000 -4.349 2.240 -3.295
CE8 C5B C CH1 0.000 -5.430 1.491 -3.854
CE8 H5B H H 0.000 -5.202 0.418 -3.782
CE8 C6B C CH2 0.000 -5.546 1.880 -5.325
CE8 H6B1 H H 0.000 -5.762 2.947 -5.411
CE8 H6B2 H H 0.000 -6.348 1.309 -5.798
CE8 O6B O OH1 0.000 -4.317 1.592 -5.967
CE8 HO6B H H 0.000 -3.707 2.328 -5.832
CE8 C2B C CH1 0.000 -5.276 2.160 -1.052
CE8 H2B H H 0.000 -5.435 3.247 -1.008
CE8 O2B O OH1 0.000 -5.020 1.678 0.266
CE8 HO2B H H 0.000 -4.075 1.502 0.366
CE8 C3B C CH1 0.000 -6.542 1.497 -1.595
CE8 H3B H H 0.000 -6.468 0.411 -1.447
CE8 O3B O OH1 0.000 -7.676 1.987 -0.879
CE8 HO3B H H 0.000 -8.292 2.404 -1.498
CE8 C4B C CH1 0.000 -6.721 1.784 -3.086
CE8 H4B H H 0.000 -6.987 2.842 -3.220
CE8 O4B O O2 0.000 -7.766 0.973 -3.597
CE8 C1C C CH1 0.000 -8.834 1.765 -4.115
CE8 H1C H H 0.000 -8.460 2.394 -4.935
CE8 O5C O O2 0.000 -9.364 2.594 -3.082
CE8 C5C C CH1 0.000 -10.424 3.433 -3.542
CE8 H5C H H 0.000 -10.064 4.042 -4.384
CE8 C6C C CH2 0.000 -10.816 4.352 -2.389
CE8 H6C1 H H 0.000 -11.165 3.758 -1.542
CE8 H6C2 H H 0.000 -11.610 5.031 -2.708
CE8 O6C O OH1 0.000 -9.679 5.103 -2.004
CE8 HO6C H H 0.000 -9.110 4.556 -1.447
CE8 C2C C CH1 0.000 -9.908 0.817 -4.646
CE8 H2C H H 0.000 -10.184 0.111 -3.850
CE8 O2C O OH1 0.000 -9.393 0.083 -5.755
CE8 HO2C H H 0.000 -8.475 0.339 -5.912
CE8 C3C C CH1 0.000 -11.158 1.581 -5.082
CE8 H3C H H 0.000 -10.936 2.130 -6.008
CE8 O3C O OH1 0.000 -12.215 0.654 -5.335
CE8 HO3C H H 0.000 -13.065 1.108 -5.266
CE8 C4C C CH1 0.000 -11.603 2.575 -4.010
CE8 H4C H H 0.000 -12.009 2.022 -3.151
CE8 O4C O O2 0.000 -12.614 3.417 -4.541
CE8 C1D C CH1 0.000 -13.835 3.284 -3.814
CE8 H1D H H 0.000 -13.672 3.570 -2.766
CE8 O5D O O2 0.000 -14.288 1.933 -3.877
CE8 C5D C CH1 0.000 -15.498 1.727 -3.146
CE8 H5D H H 0.000 -15.348 2.041 -2.103
CE8 C6D C CH2 0.000 -15.808 0.234 -3.181
CE8 H6D1 H H 0.000 -15.947 -0.093 -4.213
CE8 H6D2 H H 0.000 -16.716 0.029 -2.610
CE8 O6D O OH1 0.000 -14.720 -0.466 -2.605
CE8 HO6D H H 0.000 -14.033 -0.592 -3.273
CE8 C2D C CH1 0.000 -14.862 4.223 -4.447
CE8 H2D H H 0.000 -14.924 4.009 -5.524
CE8 O2D O OH1 0.000 -14.446 5.576 -4.269
CE8 HO2D H H 0.000 -13.553 5.687 -4.622
CE8 C3D C CH1 0.000 -16.246 4.034 -3.825
CE8 H3D H H 0.000 -16.238 4.444 -2.805
CE8 O3D O OH1 0.000 -17.214 4.741 -4.602
CE8 HO3D H H 0.000 -18.078 4.680 -4.172
CE8 C4D C CH1 0.000 -16.628 2.555 -3.764
CE8 H4D H H 0.000 -16.825 2.192 -4.782
CE8 O4D O O2 0.000 -17.802 2.406 -2.980
CE8 C1E C CH1 0.000 -18.868 1.846 -3.745
CE8 H1E H H 0.000 -18.575 0.852 -4.110
CE8 O5E O O2 0.000 -19.164 2.693 -4.853
CE8 C5E C CH1 0.000 -20.211 2.175 -5.674
CE8 H5E H H 0.000 -19.937 1.167 -6.017
CE8 C6E C CH2 0.000 -20.347 3.095 -6.883
CE8 H6E1 H H 0.000 -20.609 4.103 -6.555
CE8 H6E2 H H 0.000 -21.123 2.718 -7.552
CE8 O6E O OH1 0.000 -19.108 3.127 -7.567
CE8 HO6E H H 0.000 -18.426 3.469 -6.974
CE8 C2E C CH1 0.000 -20.085 1.718 -2.828
CE8 H2E H H 0.000 -20.291 2.696 -2.372
CE8 O2E O OH1 0.000 -19.807 0.775 -1.793
CE8 HO2E H H 0.000 -19.262 1.194 -1.114
CE8 C3E C CH1 0.000 -21.321 1.264 -3.605
CE8 H3E H H 0.000 -21.199 0.209 -3.885
CE8 O3E O OH1 0.000 -22.475 1.394 -2.774
CE8 HO3E H H 0.000 -23.146 1.915 -3.235
CE8 C4E C CH1 0.000 -21.514 2.097 -4.873
CE8 H4E H H 0.000 -21.827 3.113 -4.593
CE8 O4E O O2 0.000 -22.523 1.502 -5.674
CE8 C1F C CH1 0.000 -23.625 2.391 -5.862
CE8 H1F H H 0.000 -23.281 3.302 -6.371
CE8 O5F O O2 0.000 -24.189 2.734 -4.599
CE8 C5F C CH1 0.000 -25.285 3.642 -4.717
CE8 H5F H H 0.000 -24.953 4.542 -5.253
CE8 C6F C CH2 0.000 -25.717 4.029 -3.305
CE8 H6F1 H H 0.000 -26.039 3.141 -2.758
CE8 H6F2 H H 0.000 -26.540 4.745 -3.351
CE8 O6F O OH1 0.000 -24.612 4.618 -2.644
CE8 HO6F H H 0.000 -24.171 3.949 -2.104
CE8 C2F C CH1 0.000 -24.658 1.677 -6.734
CE8 H2F H H 0.000 -24.901 0.708 -6.276
CE8 O2F O OH1 0.000 -24.112 1.449 -8.034
CE8 HO2F H H 0.000 -23.161 1.622 -8.017
CE8 C3F C CH1 0.000 -25.940 2.499 -6.864
CE8 H3F H H 0.000 -25.742 3.371 -7.503
CE8 O3F O OH1 0.000 -26.956 1.700 -7.471
CE8 HO3F H H 0.000 -27.715 2.257 -7.689
CE8 C4F C CH1 0.000 -26.426 2.985 -5.498
CE8 H4F H H 0.000 -26.807 2.127 -4.926
CE8 O4F O O2 0.000 -27.473 3.924 -5.681
CE8 C1G C CH1 0.000 -28.686 3.471 -5.080
CE8 H1G H H 0.000 -28.535 3.337 -4.000
CE8 O5G O O2 0.000 -29.081 2.232 -5.665
CE8 C5G C CH1 0.000 -30.281 1.711 -5.089
CE8 H5G H H 0.000 -30.144 1.604 -4.004
CE8 C6G C CH2 0.000 -30.525 0.336 -5.702
CE8 H6G1 H H 0.000 -30.651 0.427 -6.783
CE8 H6G2 H H 0.000 -31.422 -0.110 -5.268
CE8 O6G O OH1 0.000 -29.406 -0.487 -5.424
CE8 HO6G H H 0.000 -28.598 0.039 -5.495
CE8 C2G C CH1 0.000 -29.754 4.539 -5.319
CE8 H2G H H 0.000 -29.808 4.754 -6.396
CE8 O2G O OH1 0.000 -29.398 5.735 -4.626
CE8 HO2G H H 0.000 -29.657 6.502 -5.155
CE8 C3G C CH1 0.000 -31.128 4.070 -4.839
CE8 H3G H H 0.000 -31.136 4.054 -3.741
CE8 O3G O OH1 0.000 -32.126 4.981 -5.299
CE8 HO3G H H 0.000 -32.052 5.082 -6.257
CE8 C4G C CH1 0.000 -31.446 2.667 -5.359
CE8 H4G H H 0.000 -31.628 2.717 -6.442
CE8 O4G O O2 0.000 -32.611 2.181 -4.712
CE8 C1H C CH1 0.000 -33.653 1.916 -5.650
CE8 H1H H H 0.000 -33.318 1.152 -6.365
CE8 C2H C CH1 0.000 -34.862 1.394 -4.873
CE8 H2H H H 0.000 -35.110 2.111 -4.078
CE8 O2H O OH1 0.000 -34.543 0.138 -4.277
CE8 HO2H H H 0.000 -33.713 -0.192 -4.648
CE8 O5H O O2 0.000 -33.987 3.111 -6.350
CE8 C5H C CH1 0.000 -35.012 2.908 -7.325
CE8 H5H H H 0.000 -34.694 2.122 -8.025
CE8 C6H C CH2 0.000 -35.187 4.217 -8.087
CE8 H6H1 H H 0.000 -35.492 5.009 -7.400
CE8 H6H2 H H 0.000 -35.947 4.097 -8.862
CE8 O6H O OH1 0.000 -33.951 4.560 -8.687
CE8 HO6H H H 0.000 -33.431 5.085 -8.065
CE8 C4H C CH1 0.000 -36.308 2.474 -6.636
CE8 H4H H H 0.000 -36.665 3.290 -5.992
CE8 O4H O OH1 0.000 -37.296 2.193 -7.624
CE8 HO4H H H 0.000 -36.926 2.353 -8.503
CE8 C3H C CH1 0.000 -36.078 1.226 -5.784
CE8 H3H H H 0.000 -35.911 0.366 -6.448
CE8 O3H O OH1 0.000 -37.237 0.978 -4.986
CE8 HO3H H H 0.000 -38.027 1.035 -5.539
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
CE8 O6A n/a C6A START
CE8 HO6A O6A . .
CE8 C6A O6A C5A .
CE8 H6A1 C6A . .
CE8 H6A2 C6A . .
CE8 C5A C6A C4A .
CE8 H5A C5A . .
CE8 O5A C5A C1A .
CE8 C1A O5A C2A .
CE8 H1A C1A . .
CE8 O1A C1A HO1A .
CE8 HO1A O1A . .
CE8 C2A C1A C3A .
CE8 H2A C2A . .
CE8 O2A C2A HO2A .
CE8 HO2A O2A . .
CE8 C3A C2A O3A .
CE8 H3A C3A . .
CE8 O3A C3A HO3A .
CE8 HO3A O3A . .
CE8 C4A C5A O4A .
CE8 H4A C4A . .
CE8 O4A C4A C1B .
CE8 C1B O4A C2B .
CE8 H1B C1B . .
CE8 O5B C1B C5B .
CE8 C5B O5B C6B .
CE8 H5B C5B . .
CE8 C6B C5B O6B .
CE8 H6B1 C6B . .
CE8 H6B2 C6B . .
CE8 O6B C6B HO6B .
CE8 HO6B O6B . .
CE8 C2B C1B C3B .
CE8 H2B C2B . .
CE8 O2B C2B HO2B .
CE8 HO2B O2B . .
CE8 C3B C2B C4B .
CE8 H3B C3B . .
CE8 O3B C3B HO3B .
CE8 HO3B O3B . .
CE8 C4B C3B O4B .
CE8 H4B C4B . .
CE8 O4B C4B C1C .
CE8 C1C O4B C2C .
CE8 H1C C1C . .
CE8 O5C C1C C5C .
CE8 C5C O5C C6C .
CE8 H5C C5C . .
CE8 C6C C5C O6C .
CE8 H6C1 C6C . .
CE8 H6C2 C6C . .
CE8 O6C C6C HO6C .
CE8 HO6C O6C . .
CE8 C2C C1C C3C .
CE8 H2C C2C . .
CE8 O2C C2C HO2C .
CE8 HO2C O2C . .
CE8 C3C C2C C4C .
CE8 H3C C3C . .
CE8 O3C C3C HO3C .
CE8 HO3C O3C . .
CE8 C4C C3C O4C .
CE8 H4C C4C . .
CE8 O4C C4C C1D .
CE8 C1D O4C C2D .
CE8 H1D C1D . .
CE8 O5D C1D C5D .
CE8 C5D O5D C6D .
CE8 H5D C5D . .
CE8 C6D C5D O6D .
CE8 H6D1 C6D . .
CE8 H6D2 C6D . .
CE8 O6D C6D HO6D .
CE8 HO6D O6D . .
CE8 C2D C1D C3D .
CE8 H2D C2D . .
CE8 O2D C2D HO2D .
CE8 HO2D O2D . .
CE8 C3D C2D C4D .
CE8 H3D C3D . .
CE8 O3D C3D HO3D .
CE8 HO3D O3D . .
CE8 C4D C3D O4D .
CE8 H4D C4D . .
CE8 O4D C4D C1E .
CE8 C1E O4D C2E .
CE8 H1E C1E . .
CE8 O5E C1E C5E .
CE8 C5E O5E C6E .
CE8 H5E C5E . .
CE8 C6E C5E O6E .
CE8 H6E1 C6E . .
CE8 H6E2 C6E . .
CE8 O6E C6E HO6E .
CE8 HO6E O6E . .
CE8 C2E C1E C3E .
CE8 H2E C2E . .
CE8 O2E C2E HO2E .
CE8 HO2E O2E . .
CE8 C3E C2E C4E .
CE8 H3E C3E . .
CE8 O3E C3E HO3E .
CE8 HO3E O3E . .
CE8 C4E C3E O4E .
CE8 H4E C4E . .
CE8 O4E C4E C1F .
CE8 C1F O4E C2F .
CE8 H1F C1F . .
CE8 O5F C1F C5F .
CE8 C5F O5F C6F .
CE8 H5F C5F . .
CE8 C6F C5F O6F .
CE8 H6F1 C6F . .
CE8 H6F2 C6F . .
CE8 O6F C6F HO6F .
CE8 HO6F O6F . .
CE8 C2F C1F C3F .
CE8 H2F C2F . .
CE8 O2F C2F HO2F .
CE8 HO2F O2F . .
CE8 C3F C2F C4F .
CE8 H3F C3F . .
CE8 O3F C3F HO3F .
CE8 HO3F O3F . .
CE8 C4F C3F O4F .
CE8 H4F C4F . .
CE8 O4F C4F C1G .
CE8 C1G O4F C2G .
CE8 H1G C1G . .
CE8 O5G C1G C5G .
CE8 C5G O5G C6G .
CE8 H5G C5G . .
CE8 C6G C5G O6G .
CE8 H6G1 C6G . .
CE8 H6G2 C6G . .
CE8 O6G C6G HO6G .
CE8 HO6G O6G . .
CE8 C2G C1G C3G .
CE8 H2G C2G . .
CE8 O2G C2G HO2G .
CE8 HO2G O2G . .
CE8 C3G C2G C4G .
CE8 H3G C3G . .
CE8 O3G C3G HO3G .
CE8 HO3G O3G . .
CE8 C4G C3G O4G .
CE8 H4G C4G . .
CE8 O4G C4G C1H .
CE8 C1H O4G O5H .
CE8 H1H C1H . .
CE8 C2H C1H O2H .
CE8 H2H C2H . .
CE8 O2H C2H HO2H .
CE8 HO2H O2H . .
CE8 O5H C1H C5H .
CE8 C5H O5H C4H .
CE8 H5H C5H . .
CE8 C6H C5H O6H .
CE8 H6H1 C6H . .
CE8 H6H2 C6H . .
CE8 O6H C6H HO6H .
CE8 HO6H O6H . .
CE8 C4H C5H C3H .
CE8 H4H C4H . .
CE8 O4H C4H HO4H .
CE8 HO4H O4H . .
CE8 C3H C4H O3H .
CE8 H3H C3H . .
CE8 O3H C3H HO3H .
CE8 HO3H O3H . END
CE8 C2H C3H . ADD
CE8 C4G C5G . ADD
CE8 C4F C5F . ADD
CE8 C4E C5E . ADD
CE8 C4D C5D . ADD
CE8 C4C C5C . ADD
CE8 C4B C5B . ADD
CE8 C4A C3A . 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
CE8 O2H C2H single 1.432 0.020
CE8 HO2H O2H single 0.967 0.020
CE8 C2H C3H single 1.524 0.020
CE8 C2H C1H single 1.524 0.020
CE8 H2H C2H single 1.099 0.020
CE8 O3H C3H single 1.432 0.020
CE8 C3H C4H single 1.524 0.020
CE8 H3H C3H single 1.099 0.020
CE8 HO3H O3H single 0.967 0.020
CE8 O4H C4H single 1.432 0.020
CE8 C4H C5H single 1.524 0.020
CE8 H4H C4H single 1.099 0.020
CE8 HO4H O4H single 0.967 0.020
CE8 C6H C5H single 1.524 0.020
CE8 C5H O5H single 1.426 0.020
CE8 H5H C5H single 1.099 0.020
CE8 O6H C6H single 1.432 0.020
CE8 H6H1 C6H single 1.092 0.020
CE8 H6H2 C6H single 1.092 0.020
CE8 HO6H O6H single 0.967 0.020
CE8 O5H C1H single 1.426 0.020
CE8 C1H O4G single 1.426 0.020
CE8 H1H C1H single 1.099 0.020
CE8 O4G C4G single 1.426 0.020
CE8 C4G C3G single 1.524 0.020
CE8 C4G C5G single 1.524 0.020
CE8 H4G C4G single 1.099 0.020
CE8 C6G C5G single 1.524 0.020
CE8 C5G O5G single 1.426 0.020
CE8 H5G C5G single 1.099 0.020
CE8 O5G C1G single 1.426 0.020
CE8 O6G C6G single 1.432 0.020
CE8 H6G1 C6G single 1.092 0.020
CE8 H6G2 C6G single 1.092 0.020
CE8 HO6G O6G single 0.967 0.020
CE8 O3G C3G single 1.432 0.020
CE8 C3G C2G single 1.524 0.020
CE8 H3G C3G single 1.099 0.020
CE8 HO3G O3G single 0.967 0.020
CE8 O2G C2G single 1.432 0.020
CE8 C2G C1G single 1.524 0.020
CE8 H2G C2G single 1.099 0.020
CE8 HO2G O2G single 0.967 0.020
CE8 C1G O4F single 1.426 0.020
CE8 H1G C1G single 1.099 0.020
CE8 O4F C4F single 1.426 0.020
CE8 C4F C3F single 1.524 0.020
CE8 C4F C5F single 1.524 0.020
CE8 H4F C4F single 1.099 0.020
CE8 C6F C5F single 1.524 0.020
CE8 C5F O5F single 1.426 0.020
CE8 H5F C5F single 1.099 0.020
CE8 O5F C1F single 1.426 0.020
CE8 O6F C6F single 1.432 0.020
CE8 H6F1 C6F single 1.092 0.020
CE8 H6F2 C6F single 1.092 0.020
CE8 HO6F O6F single 0.967 0.020
CE8 O3F C3F single 1.432 0.020
CE8 C3F C2F single 1.524 0.020
CE8 H3F C3F single 1.099 0.020
CE8 HO3F O3F single 0.967 0.020
CE8 C2F C1F single 1.524 0.020
CE8 O2F C2F single 1.432 0.020
CE8 H2F C2F single 1.099 0.020
CE8 HO2F O2F single 0.967 0.020
CE8 C1F O4E single 1.426 0.020
CE8 H1F C1F single 1.099 0.020
CE8 O4E C4E single 1.426 0.020
CE8 C4E C5E single 1.524 0.020
CE8 C4E C3E single 1.524 0.020
CE8 H4E C4E single 1.099 0.020
CE8 C6E C5E single 1.524 0.020
CE8 C5E O5E single 1.426 0.020
CE8 H5E C5E single 1.099 0.020
CE8 O5E C1E single 1.426 0.020
CE8 O6E C6E single 1.432 0.020
CE8 H6E1 C6E single 1.092 0.020
CE8 H6E2 C6E single 1.092 0.020
CE8 HO6E O6E single 0.967 0.020
CE8 C3E C2E single 1.524 0.020
CE8 O3E C3E single 1.432 0.020
CE8 H3E C3E single 1.099 0.020
CE8 HO3E O3E single 0.967 0.020
CE8 C2E C1E single 1.524 0.020
CE8 O2E C2E single 1.432 0.020
CE8 H2E C2E single 1.099 0.020
CE8 HO2E O2E single 0.967 0.020
CE8 C1E O4D single 1.426 0.020
CE8 H1E C1E single 1.099 0.020
CE8 O4D C4D single 1.426 0.020
CE8 C4D C5D single 1.524 0.020
CE8 C4D C3D single 1.524 0.020
CE8 H4D C4D single 1.099 0.020
CE8 C6D C5D single 1.524 0.020
CE8 C5D O5D single 1.426 0.020
CE8 H5D C5D single 1.099 0.020
CE8 O5D C1D single 1.426 0.020
CE8 O6D C6D single 1.432 0.020
CE8 H6D1 C6D single 1.092 0.020
CE8 H6D2 C6D single 1.092 0.020
CE8 HO6D O6D single 0.967 0.020
CE8 O3D C3D single 1.432 0.020
CE8 C3D C2D single 1.524 0.020
CE8 H3D C3D single 1.099 0.020
CE8 HO3D O3D single 0.967 0.020
CE8 C2D C1D single 1.524 0.020
CE8 O2D C2D single 1.432 0.020
CE8 H2D C2D single 1.099 0.020
CE8 HO2D O2D single 0.967 0.020
CE8 C1D O4C single 1.426 0.020
CE8 H1D C1D single 1.099 0.020
CE8 O4C C4C single 1.426 0.020
CE8 C4C C3C single 1.524 0.020
CE8 C4C C5C single 1.524 0.020
CE8 H4C C4C single 1.099 0.020
CE8 C6C C5C single 1.524 0.020
CE8 C5C O5C single 1.426 0.020
CE8 H5C C5C single 1.099 0.020
CE8 O5C C1C single 1.426 0.020
CE8 O6C C6C single 1.432 0.020
CE8 H6C1 C6C single 1.092 0.020
CE8 H6C2 C6C single 1.092 0.020
CE8 HO6C O6C single 0.967 0.020
CE8 O3C C3C single 1.432 0.020
CE8 C3C C2C single 1.524 0.020
CE8 H3C C3C single 1.099 0.020
CE8 HO3C O3C single 0.967 0.020
CE8 O2C C2C single 1.432 0.020
CE8 C2C C1C single 1.524 0.020
CE8 H2C C2C single 1.099 0.020
CE8 HO2C O2C single 0.967 0.020
CE8 C1C O4B single 1.426 0.020
CE8 H1C C1C single 1.099 0.020
CE8 O4B C4B single 1.426 0.020
CE8 C4B C5B single 1.524 0.020
CE8 C4B C3B single 1.524 0.020
CE8 H4B C4B single 1.099 0.020
CE8 C6B C5B single 1.524 0.020
CE8 C5B O5B single 1.426 0.020
CE8 H5B C5B single 1.099 0.020
CE8 O5B C1B single 1.426 0.020
CE8 O6B C6B single 1.432 0.020
CE8 H6B1 C6B single 1.092 0.020
CE8 H6B2 C6B single 1.092 0.020
CE8 HO6B O6B single 0.967 0.020
CE8 O3B C3B single 1.432 0.020
CE8 C3B C2B single 1.524 0.020
CE8 H3B C3B single 1.099 0.020
CE8 HO3B O3B single 0.967 0.020
CE8 C2B C1B single 1.524 0.020
CE8 O2B C2B single 1.432 0.020
CE8 H2B C2B single 1.099 0.020
CE8 HO2B O2B single 0.967 0.020
CE8 C1B O4A single 1.426 0.020
CE8 H1B C1B single 1.099 0.020
CE8 O4A C4A single 1.426 0.020
CE8 C4A C3A single 1.524 0.020
CE8 C4A C5A single 1.524 0.020
CE8 H4A C4A single 1.099 0.020
CE8 O3A C3A single 1.432 0.020
CE8 C3A C2A single 1.524 0.020
CE8 H3A C3A single 1.099 0.020
CE8 HO3A O3A single 0.967 0.020
CE8 O2A C2A single 1.432 0.020
CE8 C2A C1A single 1.524 0.020
CE8 H2A C2A single 1.099 0.020
CE8 HO2A O2A single 0.967 0.020
CE8 C1A O5A single 1.426 0.020
CE8 O1A C1A single 1.432 0.020
CE8 H1A C1A single 1.099 0.020
CE8 HO1A O1A single 0.967 0.020
CE8 O5A C5A single 1.426 0.020
CE8 C5A C6A single 1.524 0.020
CE8 H5A C5A single 1.099 0.020
CE8 C6A O6A single 1.432 0.020
CE8 H6A1 C6A single 1.092 0.020
CE8 H6A2 C6A single 1.092 0.020
CE8 HO6A O6A 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
CE8 HO6A O6A C6A 109.470 3.000
CE8 O6A C6A H6A1 109.470 3.000
CE8 O6A C6A H6A2 109.470 3.000
CE8 O6A C6A C5A 109.470 3.000
CE8 H6A1 C6A H6A2 107.900 3.000
CE8 H6A1 C6A C5A 109.470 3.000
CE8 H6A2 C6A C5A 109.470 3.000
CE8 C6A C5A H5A 108.340 3.000
CE8 C6A C5A O5A 109.470 3.000
CE8 C6A C5A C4A 111.000 3.000
CE8 H5A C5A O5A 109.470 3.000
CE8 H5A C5A C4A 108.340 3.000
CE8 O5A C5A C4A 109.470 3.000
CE8 C5A O5A C1A 111.800 3.000
CE8 O5A C1A H1A 109.470 3.000
CE8 O5A C1A O1A 109.470 3.000
CE8 O5A C1A C2A 109.470 3.000
CE8 H1A C1A O1A 109.470 3.000
CE8 H1A C1A C2A 108.340 3.000
CE8 O1A C1A C2A 109.470 3.000
CE8 C1A O1A HO1A 109.470 3.000
CE8 C1A C2A H2A 108.340 3.000
CE8 C1A C2A O2A 109.470 3.000
CE8 C1A C2A C3A 111.000 3.000
CE8 H2A C2A O2A 109.470 3.000
CE8 H2A C2A C3A 108.340 3.000
CE8 O2A C2A C3A 109.470 3.000
CE8 C2A O2A HO2A 109.470 3.000
CE8 C2A C3A H3A 108.340 3.000
CE8 C2A C3A O3A 109.470 3.000
CE8 C2A C3A C4A 111.000 3.000
CE8 H3A C3A O3A 109.470 3.000
CE8 H3A C3A C4A 108.340 3.000
CE8 O3A C3A C4A 109.470 3.000
CE8 C3A O3A HO3A 109.470 3.000
CE8 C5A C4A H4A 108.340 3.000
CE8 C5A C4A O4A 109.470 3.000
CE8 C5A C4A C3A 111.000 3.000
CE8 H4A C4A O4A 109.470 3.000
CE8 H4A C4A C3A 108.340 3.000
CE8 O4A C4A C3A 109.470 3.000
CE8 C4A O4A C1B 111.800 3.000
CE8 O4A C1B H1B 109.470 3.000
CE8 O4A C1B O5B 109.470 3.000
CE8 O4A C1B C2B 109.470 3.000
CE8 H1B C1B O5B 109.470 3.000
CE8 H1B C1B C2B 108.340 3.000
CE8 O5B C1B C2B 109.470 3.000
CE8 C1B O5B C5B 111.800 3.000
CE8 O5B C5B H5B 109.470 3.000
CE8 O5B C5B C6B 109.470 3.000
CE8 O5B C5B C4B 109.470 3.000
CE8 H5B C5B C6B 108.340 3.000
CE8 H5B C5B C4B 108.340 3.000
CE8 C6B C5B C4B 111.000 3.000
CE8 C5B C6B H6B1 109.470 3.000
CE8 C5B C6B H6B2 109.470 3.000
CE8 C5B C6B O6B 109.470 3.000
CE8 H6B1 C6B H6B2 107.900 3.000
CE8 H6B1 C6B O6B 109.470 3.000
CE8 H6B2 C6B O6B 109.470 3.000
CE8 C6B O6B HO6B 109.470 3.000
CE8 C1B C2B H2B 108.340 3.000
CE8 C1B C2B O2B 109.470 3.000
CE8 C1B C2B C3B 111.000 3.000
CE8 H2B C2B O2B 109.470 3.000
CE8 H2B C2B C3B 108.340 3.000
CE8 O2B C2B C3B 109.470 3.000
CE8 C2B O2B HO2B 109.470 3.000
CE8 C2B C3B H3B 108.340 3.000
CE8 C2B C3B O3B 109.470 3.000
CE8 C2B C3B C4B 111.000 3.000
CE8 H3B C3B O3B 109.470 3.000
CE8 H3B C3B C4B 108.340 3.000
CE8 O3B C3B C4B 109.470 3.000
CE8 C3B O3B HO3B 109.470 3.000
CE8 C3B C4B H4B 108.340 3.000
CE8 C3B C4B O4B 109.470 3.000
CE8 C3B C4B C5B 111.000 3.000
CE8 H4B C4B O4B 109.470 3.000
CE8 H4B C4B C5B 108.340 3.000
CE8 O4B C4B C5B 109.470 3.000
CE8 C4B O4B C1C 111.800 3.000
CE8 O4B C1C H1C 109.470 3.000
CE8 O4B C1C O5C 109.470 3.000
CE8 O4B C1C C2C 109.470 3.000
CE8 H1C C1C O5C 109.470 3.000
CE8 H1C C1C C2C 108.340 3.000
CE8 O5C C1C C2C 109.470 3.000
CE8 C1C O5C C5C 111.800 3.000
CE8 O5C C5C H5C 109.470 3.000
CE8 O5C C5C C6C 109.470 3.000
CE8 O5C C5C C4C 109.470 3.000
CE8 H5C C5C C6C 108.340 3.000
CE8 H5C C5C C4C 108.340 3.000
CE8 C6C C5C C4C 111.000 3.000
CE8 C5C C6C H6C1 109.470 3.000
CE8 C5C C6C H6C2 109.470 3.000
CE8 C5C C6C O6C 109.470 3.000
CE8 H6C1 C6C H6C2 107.900 3.000
CE8 H6C1 C6C O6C 109.470 3.000
CE8 H6C2 C6C O6C 109.470 3.000
CE8 C6C O6C HO6C 109.470 3.000
CE8 C1C C2C H2C 108.340 3.000
CE8 C1C C2C O2C 109.470 3.000
CE8 C1C C2C C3C 111.000 3.000
CE8 H2C C2C O2C 109.470 3.000
CE8 H2C C2C C3C 108.340 3.000
CE8 O2C C2C C3C 109.470 3.000
CE8 C2C O2C HO2C 109.470 3.000
CE8 C2C C3C H3C 108.340 3.000
CE8 C2C C3C O3C 109.470 3.000
CE8 C2C C3C C4C 111.000 3.000
CE8 H3C C3C O3C 109.470 3.000
CE8 H3C C3C C4C 108.340 3.000
CE8 O3C C3C C4C 109.470 3.000
CE8 C3C O3C HO3C 109.470 3.000
CE8 C3C C4C H4C 108.340 3.000
CE8 C3C C4C O4C 109.470 3.000
CE8 C3C C4C C5C 111.000 3.000
CE8 H4C C4C O4C 109.470 3.000
CE8 H4C C4C C5C 108.340 3.000
CE8 O4C C4C C5C 109.470 3.000
CE8 C4C O4C C1D 111.800 3.000
CE8 O4C C1D H1D 109.470 3.000
CE8 O4C C1D O5D 109.470 3.000
CE8 O4C C1D C2D 109.470 3.000
CE8 H1D C1D O5D 109.470 3.000
CE8 H1D C1D C2D 108.340 3.000
CE8 O5D C1D C2D 109.470 3.000
CE8 C1D O5D C5D 111.800 3.000
CE8 O5D C5D H5D 109.470 3.000
CE8 O5D C5D C6D 109.470 3.000
CE8 O5D C5D C4D 109.470 3.000
CE8 H5D C5D C6D 108.340 3.000
CE8 H5D C5D C4D 108.340 3.000
CE8 C6D C5D C4D 111.000 3.000
CE8 C5D C6D H6D1 109.470 3.000
CE8 C5D C6D H6D2 109.470 3.000
CE8 C5D C6D O6D 109.470 3.000
CE8 H6D1 C6D H6D2 107.900 3.000
CE8 H6D1 C6D O6D 109.470 3.000
CE8 H6D2 C6D O6D 109.470 3.000
CE8 C6D O6D HO6D 109.470 3.000
CE8 C1D C2D H2D 108.340 3.000
CE8 C1D C2D O2D 109.470 3.000
CE8 C1D C2D C3D 111.000 3.000
CE8 H2D C2D O2D 109.470 3.000
CE8 H2D C2D C3D 108.340 3.000
CE8 O2D C2D C3D 109.470 3.000
CE8 C2D O2D HO2D 109.470 3.000
CE8 C2D C3D H3D 108.340 3.000
CE8 C2D C3D O3D 109.470 3.000
CE8 C2D C3D C4D 111.000 3.000
CE8 H3D C3D O3D 109.470 3.000
CE8 H3D C3D C4D 108.340 3.000
CE8 O3D C3D C4D 109.470 3.000
CE8 C3D O3D HO3D 109.470 3.000
CE8 C3D C4D H4D 108.340 3.000
CE8 C3D C4D O4D 109.470 3.000
CE8 C3D C4D C5D 111.000 3.000
CE8 H4D C4D O4D 109.470 3.000
CE8 H4D C4D C5D 108.340 3.000
CE8 O4D C4D C5D 109.470 3.000
CE8 C4D O4D C1E 111.800 3.000
CE8 O4D C1E H1E 109.470 3.000
CE8 O4D C1E O5E 109.470 3.000
CE8 O4D C1E C2E 109.470 3.000
CE8 H1E C1E O5E 109.470 3.000
CE8 H1E C1E C2E 108.340 3.000
CE8 O5E C1E C2E 109.470 3.000
CE8 C1E O5E C5E 111.800 3.000
CE8 O5E C5E H5E 109.470 3.000
CE8 O5E C5E C6E 109.470 3.000
CE8 O5E C5E C4E 109.470 3.000
CE8 H5E C5E C6E 108.340 3.000
CE8 H5E C5E C4E 108.340 3.000
CE8 C6E C5E C4E 111.000 3.000
CE8 C5E C6E H6E1 109.470 3.000
CE8 C5E C6E H6E2 109.470 3.000
CE8 C5E C6E O6E 109.470 3.000
CE8 H6E1 C6E H6E2 107.900 3.000
CE8 H6E1 C6E O6E 109.470 3.000
CE8 H6E2 C6E O6E 109.470 3.000
CE8 C6E O6E HO6E 109.470 3.000
CE8 C1E C2E H2E 108.340 3.000
CE8 C1E C2E O2E 109.470 3.000
CE8 C1E C2E C3E 111.000 3.000
CE8 H2E C2E O2E 109.470 3.000
CE8 H2E C2E C3E 108.340 3.000
CE8 O2E C2E C3E 109.470 3.000
CE8 C2E O2E HO2E 109.470 3.000
CE8 C2E C3E H3E 108.340 3.000
CE8 C2E C3E O3E 109.470 3.000
CE8 C2E C3E C4E 111.000 3.000
CE8 H3E C3E O3E 109.470 3.000
CE8 H3E C3E C4E 108.340 3.000
CE8 O3E C3E C4E 109.470 3.000
CE8 C3E O3E HO3E 109.470 3.000
CE8 C3E C4E H4E 108.340 3.000
CE8 C3E C4E O4E 109.470 3.000
CE8 C3E C4E C5E 111.000 3.000
CE8 H4E C4E O4E 109.470 3.000
CE8 H4E C4E C5E 108.340 3.000
CE8 O4E C4E C5E 109.470 3.000
CE8 C4E O4E C1F 111.800 3.000
CE8 O4E C1F H1F 109.470 3.000
CE8 O4E C1F O5F 109.470 3.000
CE8 O4E C1F C2F 109.470 3.000
CE8 H1F C1F O5F 109.470 3.000
CE8 H1F C1F C2F 108.340 3.000
CE8 O5F C1F C2F 109.470 3.000
CE8 C1F O5F C5F 111.800 3.000
CE8 O5F C5F H5F 109.470 3.000
CE8 O5F C5F C6F 109.470 3.000
CE8 O5F C5F C4F 109.470 3.000
CE8 H5F C5F C6F 108.340 3.000
CE8 H5F C5F C4F 108.340 3.000
CE8 C6F C5F C4F 111.000 3.000
CE8 C5F C6F H6F1 109.470 3.000
CE8 C5F C6F H6F2 109.470 3.000
CE8 C5F C6F O6F 109.470 3.000
CE8 H6F1 C6F H6F2 107.900 3.000
CE8 H6F1 C6F O6F 109.470 3.000
CE8 H6F2 C6F O6F 109.470 3.000
CE8 C6F O6F HO6F 109.470 3.000
CE8 C1F C2F H2F 108.340 3.000
CE8 C1F C2F O2F 109.470 3.000
CE8 C1F C2F C3F 111.000 3.000
CE8 H2F C2F O2F 109.470 3.000
CE8 H2F C2F C3F 108.340 3.000
CE8 O2F C2F C3F 109.470 3.000
CE8 C2F O2F HO2F 109.470 3.000
CE8 C2F C3F H3F 108.340 3.000
CE8 C2F C3F O3F 109.470 3.000
CE8 C2F C3F C4F 111.000 3.000
CE8 H3F C3F O3F 109.470 3.000
CE8 H3F C3F C4F 108.340 3.000
CE8 O3F C3F C4F 109.470 3.000
CE8 C3F O3F HO3F 109.470 3.000
CE8 C3F C4F H4F 108.340 3.000
CE8 C3F C4F O4F 109.470 3.000
CE8 C3F C4F C5F 111.000 3.000
CE8 H4F C4F O4F 109.470 3.000
CE8 H4F C4F C5F 108.340 3.000
CE8 O4F C4F C5F 109.470 3.000
CE8 C4F O4F C1G 111.800 3.000
CE8 O4F C1G H1G 109.470 3.000
CE8 O4F C1G O5G 109.470 3.000
CE8 O4F C1G C2G 109.470 3.000
CE8 H1G C1G O5G 109.470 3.000
CE8 H1G C1G C2G 108.340 3.000
CE8 O5G C1G C2G 109.470 3.000
CE8 C1G O5G C5G 111.800 3.000
CE8 O5G C5G H5G 109.470 3.000
CE8 O5G C5G C6G 109.470 3.000
CE8 O5G C5G C4G 109.470 3.000
CE8 H5G C5G C6G 108.340 3.000
CE8 H5G C5G C4G 108.340 3.000
CE8 C6G C5G C4G 111.000 3.000
CE8 C5G C6G H6G1 109.470 3.000
CE8 C5G C6G H6G2 109.470 3.000
CE8 C5G C6G O6G 109.470 3.000
CE8 H6G1 C6G H6G2 107.900 3.000
CE8 H6G1 C6G O6G 109.470 3.000
CE8 H6G2 C6G O6G 109.470 3.000
CE8 C6G O6G HO6G 109.470 3.000
CE8 C1G C2G H2G 108.340 3.000
CE8 C1G C2G O2G 109.470 3.000
CE8 C1G C2G C3G 111.000 3.000
CE8 H2G C2G O2G 109.470 3.000
CE8 H2G C2G C3G 108.340 3.000
CE8 O2G C2G C3G 109.470 3.000
CE8 C2G O2G HO2G 109.470 3.000
CE8 C2G C3G H3G 108.340 3.000
CE8 C2G C3G O3G 109.470 3.000
CE8 C2G C3G C4G 111.000 3.000
CE8 H3G C3G O3G 109.470 3.000
CE8 H3G C3G C4G 108.340 3.000
CE8 O3G C3G C4G 109.470 3.000
CE8 C3G O3G HO3G 109.470 3.000
CE8 C3G C4G H4G 108.340 3.000
CE8 C3G C4G O4G 109.470 3.000
CE8 C3G C4G C5G 111.000 3.000
CE8 H4G C4G O4G 109.470 3.000
CE8 H4G C4G C5G 108.340 3.000
CE8 O4G C4G C5G 109.470 3.000
CE8 C4G O4G C1H 111.800 3.000
CE8 O4G C1H H1H 109.470 3.000
CE8 O4G C1H C2H 109.470 3.000
CE8 O4G C1H O5H 109.470 3.000
CE8 H1H C1H C2H 108.340 3.000
CE8 H1H C1H O5H 109.470 3.000
CE8 C2H C1H O5H 109.470 3.000
CE8 C1H C2H H2H 108.340 3.000
CE8 C1H C2H O2H 109.470 3.000
CE8 C1H C2H C3H 111.000 3.000
CE8 H2H C2H O2H 109.470 3.000
CE8 H2H C2H C3H 108.340 3.000
CE8 O2H C2H C3H 109.470 3.000
CE8 C2H O2H HO2H 109.470 3.000
CE8 C1H O5H C5H 111.800 3.000
CE8 O5H C5H H5H 109.470 3.000
CE8 O5H C5H C6H 109.470 3.000
CE8 O5H C5H C4H 109.470 3.000
CE8 H5H C5H C6H 108.340 3.000
CE8 H5H C5H C4H 108.340 3.000
CE8 C6H C5H C4H 111.000 3.000
CE8 C5H C6H H6H1 109.470 3.000
CE8 C5H C6H H6H2 109.470 3.000
CE8 C5H C6H O6H 109.470 3.000
CE8 H6H1 C6H H6H2 107.900 3.000
CE8 H6H1 C6H O6H 109.470 3.000
CE8 H6H2 C6H O6H 109.470 3.000
CE8 C6H O6H HO6H 109.470 3.000
CE8 C5H C4H H4H 108.340 3.000
CE8 C5H C4H O4H 109.470 3.000
CE8 C5H C4H C3H 111.000 3.000
CE8 H4H C4H O4H 109.470 3.000
CE8 H4H C4H C3H 108.340 3.000
CE8 O4H C4H C3H 109.470 3.000
CE8 C4H O4H HO4H 109.470 3.000
CE8 C4H C3H H3H 108.340 3.000
CE8 C4H C3H O3H 109.470 3.000
CE8 C4H C3H C2H 111.000 3.000
CE8 H3H C3H O3H 109.470 3.000
CE8 H3H C3H C2H 108.340 3.000
CE8 O3H C3H C2H 109.470 3.000
CE8 C3H O3H HO3H 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
CE8 var_1 HO6A O6A C6A C5A 16.023 20.000 1
CE8 var_2 O6A C6A C5A C4A 179.503 20.000 3
CE8 var_3 C6A C5A O5A C1A 180.000 20.000 1
CE8 var_4 C5A O5A C1A C2A -60.000 20.000 1
CE8 var_5 O5A C1A O1A HO1A -156.250 20.000 1
CE8 var_6 O5A C1A C2A C3A 60.000 20.000 3
CE8 var_7 C1A C2A O2A HO2A -111.676 20.000 1
CE8 var_8 C1A C2A C3A O3A 180.000 20.000 3
CE8 var_9 C2A C3A O3A HO3A -57.950 20.000 1
CE8 var_10 C6A C5A C4A O4A 60.000 20.000 3
CE8 var_11 C5A C4A C3A C2A 60.000 20.000 3
CE8 var_12 C5A C4A O4A C1B -119.709 20.000 1
CE8 var_13 C4A O4A C1B C2B 179.781 20.000 1
CE8 var_14 O4A C1B O5B C5B 180.000 20.000 1
CE8 var_15 C1B O5B C5B C6B 180.000 20.000 1
CE8 var_16 O5B C5B C6B O6B 58.802 20.000 3
CE8 var_17 C5B C6B O6B HO6B -83.997 20.000 1
CE8 var_18 O4A C1B C2B C3B 180.000 20.000 3
CE8 var_19 C1B C2B O2B HO2B 15.356 20.000 1
CE8 var_20 C1B C2B C3B C4B -60.000 20.000 3
CE8 var_21 C2B C3B O3B HO3B 120.919 20.000 1
CE8 var_22 C2B C3B C4B O4B 180.000 20.000 3
CE8 var_23 C3B C4B C5B O5B -60.000 20.000 3
CE8 var_24 C3B C4B O4B C1C 118.931 20.000 1
CE8 var_25 C4B O4B C1C C2C 179.825 20.000 1
CE8 var_26 O4B C1C O5C C5C 180.000 20.000 1
CE8 var_27 C1C O5C C5C C6C 180.000 20.000 1
CE8 var_28 O5C C5C C6C O6C 58.810 20.000 3
CE8 var_29 C5C C6C O6C HO6C -79.604 20.000 1
CE8 var_30 O4B C1C C2C C3C 180.000 20.000 3
CE8 var_31 C1C C2C O2C HO2C 0.996 20.000 1
CE8 var_32 C1C C2C C3C C4C -60.000 20.000 3
CE8 var_33 C2C C3C O3C HO3C 157.771 20.000 1
CE8 var_34 C2C C3C C4C O4C 180.000 20.000 3
CE8 var_35 C3C C4C C5C O5C -60.000 20.000 3
CE8 var_36 C3C C4C O4C C1D 118.952 20.000 1
CE8 var_37 C4C O4C C1D C2D 179.822 20.000 1
CE8 var_38 O4C C1D O5D C5D 180.000 20.000 1
CE8 var_39 C1D O5D C5D C6D 180.000 20.000 1
CE8 var_40 O5D C5D C6D O6D 58.832 20.000 3
CE8 var_41 C5D C6D O6D HO6D -83.220 20.000 1
CE8 var_42 O4C C1D C2D C3D 180.000 20.000 3
CE8 var_43 C1D C2D O2D HO2D 54.935 20.000 1
CE8 var_44 C1D C2D C3D C4D -60.000 20.000 3
CE8 var_45 C2D C3D O3D HO3D -175.638 20.000 1
CE8 var_46 C2D C3D C4D O4D 180.000 20.000 3
CE8 var_47 C3D C4D C5D O5D -60.000 20.000 3
CE8 var_48 C3D C4D O4D C1E 118.943 20.000 1
CE8 var_49 C4D O4D C1E C2E 179.847 20.000 1
CE8 var_50 O4D C1E O5E C5E 180.000 20.000 1
CE8 var_51 C1E O5E C5E C6E 180.000 20.000 1
CE8 var_52 O5E C5E C6E O6E 58.775 20.000 3
CE8 var_53 C5E C6E O6E HO6E -60.540 20.000 1
CE8 var_54 O4D C1E C2E C3E 180.000 20.000 3
CE8 var_55 C1E C2E O2E HO2E 78.574 20.000 1
CE8 var_56 C1E C2E C3E C4E -60.000 20.000 3
CE8 var_57 C2E C3E O3E HO3E 126.868 20.000 1
CE8 var_58 C2E C3E C4E O4E 180.000 20.000 3
CE8 var_59 C3E C4E C5E O5E -60.000 20.000 3
CE8 var_60 C3E C4E O4E C1F 118.941 20.000 1
CE8 var_61 C4E O4E C1F C2F 179.832 20.000 1
CE8 var_62 O4E C1F O5F C5F 180.000 20.000 1
CE8 var_63 C1F O5F C5F C6F 180.000 20.000 1
CE8 var_64 O5F C5F C6F O6F 58.742 20.000 3
CE8 var_65 C5F C6F O6F HO6F -96.861 20.000 1
CE8 var_66 O4E C1F C2F C3F 180.000 20.000 3
CE8 var_67 C1F C2F O2F HO2F 11.953 20.000 1
CE8 var_68 C1F C2F C3F C4F -60.000 20.000 3
CE8 var_69 C2F C3F O3F HO3F -170.535 20.000 1
CE8 var_70 C2F C3F C4F O4F 180.000 20.000 3
CE8 var_71 C3F C4F C5F O5F -60.000 20.000 3
CE8 var_72 C3F C4F O4F C1G 118.909 20.000 1
CE8 var_73 C4F O4F C1G C2G 179.812 20.000 1
CE8 var_74 O4F C1G O5G C5G 180.000 20.000 1
CE8 var_75 C1G O5G C5G C6G 180.000 20.000 1
CE8 var_76 O5G C5G C6G O6G 58.795 20.000 3
CE8 var_77 C5G C6G O6G HO6G -38.573 20.000 1
CE8 var_78 O4F C1G C2G C3G 180.000 20.000 3
CE8 var_79 C1G C2G O2G HO2G 143.591 20.000 1
CE8 var_80 C1G C2G C3G C4G -60.000 20.000 3
CE8 var_81 C2G C3G O3G HO3G 54.073 20.000 1
CE8 var_82 C2G C3G C4G O4G 180.000 20.000 3
CE8 var_83 C3G C4G C5G O5G -60.000 20.000 3
CE8 var_84 C3G C4G O4G C1H 118.929 20.000 1
CE8 var_85 C4G O4G C1H O5H -59.650 20.000 1
CE8 var_86 O4G C1H C2H O2H -60.000 20.000 3
CE8 var_87 C1H C2H C3H C4H -60.000 20.000 3
CE8 var_88 C1H C2H O2H HO2H -12.134 20.000 1
CE8 var_89 O4G C1H O5H C5H 180.000 20.000 1
CE8 var_90 C1H O5H C5H C4H 60.000 20.000 1
CE8 var_91 O5H C5H C6H O6H 58.800 20.000 3
CE8 var_92 C5H C6H O6H HO6H -88.595 20.000 1
CE8 var_93 O5H C5H C4H C3H -60.000 20.000 3
CE8 var_94 C5H C4H O4H HO4H -0.804 20.000 1
CE8 var_95 C5H C4H C3H O3H 180.000 20.000 3
CE8 var_96 C4H C3H O3H HO3H 47.527 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
CE8 chir_01 C2H O2H C3H C1H positiv
CE8 chir_02 C3H C2H O3H C4H negativ
CE8 chir_03 C4H C3H O4H C5H positiv
CE8 chir_04 C5H C4H C6H O5H negativ
CE8 chir_05 C1H C2H O5H O4G negativ
CE8 chir_06 C4G O4G C5G C3G positiv
CE8 chir_07 C5G C4G O5G C6G positiv
CE8 chir_08 C3G C4G O3G C2G positiv
CE8 chir_09 C2G C3G O2G C1G negativ
CE8 chir_10 C1G O5G C2G O4F positiv
CE8 chir_11 C4F O4F C5F C3F positiv
CE8 chir_12 C5F C4F O5F C6F positiv
CE8 chir_13 C3F C4F O3F C2F positiv
CE8 chir_14 C2F C3F O2F C1F negativ
CE8 chir_15 C1F O5F C2F O4E positiv
CE8 chir_16 C4E O4E C5E C3E positiv
CE8 chir_17 C5E C4E O5E C6E positiv
CE8 chir_18 C3E C4E O3E C2E positiv
CE8 chir_19 C2E C3E O2E C1E negativ
CE8 chir_20 C1E O5E C2E O4D positiv
CE8 chir_21 C4D O4D C5D C3D positiv
CE8 chir_22 C5D C4D O5D C6D positiv
CE8 chir_23 C3D C4D O3D C2D positiv
CE8 chir_24 C2D C3D O2D C1D negativ
CE8 chir_25 C1D O5D C2D O4C positiv
CE8 chir_26 C4C O4C C5C C3C positiv
CE8 chir_27 C5C C4C O5C C6C positiv
CE8 chir_28 C3C C4C O3C C2C positiv
CE8 chir_29 C2C C3C O2C C1C negativ
CE8 chir_30 C1C O5C C2C O4B positiv
CE8 chir_31 C4B O4B C5B C3B positiv
CE8 chir_32 C5B C4B O5B C6B positiv
CE8 chir_33 C3B C4B O3B C2B positiv
CE8 chir_34 C2B C3B O2B C1B negativ
CE8 chir_35 C1B O5B C2B O4A positiv
CE8 chir_36 C4A O4A C3A C5A negativ
CE8 chir_37 C3A C4A O3A C2A positiv
CE8 chir_38 C2A C3A O2A C1A negativ
CE8 chir_39 C1A C2A O1A O5A positiv
CE8 chir_40 C5A C4A O5A C6A positiv
# ------------------------------------------------------
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