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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
SFT SFT 'SULFOGALACTOCERAMIDE ' non-polymer 155 62 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFT
#
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
SFT O2S O OS 0.000 0.000 0.000 0.000
SFT S S ST 0.000 -0.700 -0.219 -1.217
SFT O3S O OS 0.000 -0.097 -0.423 -2.487
SFT O1S O OH1 0.000 -1.578 -1.439 -0.976
SFT H1S H H 0.000 -1.154 -2.280 -0.849
SFT "O3'" O O2 0.000 -1.622 0.980 -1.386
SFT C3B C CH1 0.000 -2.158 1.273 -0.094
SFT "H3'" H H 0.000 -2.109 0.375 0.539
SFT C2B C CH1 0.000 -3.616 1.728 -0.229
SFT H2B H H 0.000 -3.677 2.560 -0.944
SFT O2B O OH1 0.000 -4.416 0.638 -0.694
SFT HB H H 0.000 -5.334 0.927 -0.779
SFT C4B C CH1 0.000 -1.351 2.403 0.554
SFT "H4'" H H 0.000 -0.331 2.053 0.763
SFT "O4'" O OH1 0.000 -1.300 3.525 -0.331
SFT HC H H 0.000 -0.796 4.238 0.084
SFT C5B C CH1 0.000 -2.030 2.815 1.863
SFT "H5'" H H 0.000 -2.087 1.946 2.533
SFT C6B C CH2 0.000 -1.213 3.920 2.533
SFT H6A1 H H 0.000 -1.230 4.815 1.907
SFT H6A2 H H 0.000 -0.181 3.584 2.657
SFT "O6'" O OH1 0.000 -1.774 4.220 3.812
SFT "H6'" H H 0.000 -1.257 4.919 4.235
SFT "O5'" O O2 0.000 -3.346 3.294 1.595
SFT C1B C CH1 0.000 -4.124 2.188 1.139
SFT "H1'" H H 0.000 -4.039 1.361 1.857
SFT O1 O O2 0.000 -5.492 2.583 1.029
SFT C1 C CH2 0.000 -5.942 2.885 2.352
SFT HA1 H H 0.000 -5.336 3.693 2.767
SFT HB2 H H 0.000 -5.843 1.998 2.981
SFT C2 C CH1 0.000 -7.410 3.317 2.305
SFT H2 H H 0.000 -7.731 3.634 3.307
SFT C3 C CH1 0.000 -7.566 4.484 1.327
SFT H3 H H 0.000 -7.313 4.147 0.312
SFT C4 C C1 0.000 -8.992 4.973 1.354
SFT H4 H H 0.000 -9.801 4.285 1.173
SFT C5 C C1 0.000 -9.247 6.234 1.598
SFT H5 H H 0.000 -8.438 6.922 1.779
SFT C6 C CH2 0.000 -10.672 6.724 1.624
SFT H6C1 H H 0.000 -11.350 5.875 1.508
SFT H6C2 H H 0.000 -10.830 7.429 0.806
SFT C7 C CH2 0.000 -10.947 7.419 2.959
SFT H7C1 H H 0.000 -10.268 8.266 3.074
SFT H7C2 H H 0.000 -10.788 6.712 3.776
SFT C8 C CH2 0.000 -12.394 7.915 2.986
SFT H8C1 H H 0.000 -13.072 7.067 2.869
SFT H8C2 H H 0.000 -12.551 8.621 2.167
SFT C9 C CH2 0.000 -12.670 8.610 4.321
SFT H9C1 H H 0.000 -11.991 9.457 4.437
SFT H9C2 H H 0.000 -12.512 7.904 5.138
SFT C10 C CH2 0.000 -14.117 9.107 4.347
SFT H101 H H 0.000 -14.795 8.260 4.229
SFT H102 H H 0.000 -14.274 9.814 3.529
SFT C11 C CH2 0.000 -14.393 9.802 5.682
SFT H111 H H 0.000 -13.714 10.649 5.799
SFT H112 H H 0.000 -14.235 9.095 6.499
SFT C12 C CH2 0.000 -15.840 10.299 5.708
SFT H121 H H 0.000 -16.518 9.451 5.592
SFT H122 H H 0.000 -15.997 11.005 4.890
SFT C13 C CH2 0.000 -16.115 10.994 7.045
SFT H131 H H 0.000 -15.436 11.841 7.161
SFT H132 H H 0.000 -15.957 10.288 7.862
SFT C14 C CH2 0.000 -17.562 11.492 7.071
SFT H141 H H 0.000 -18.240 10.644 6.953
SFT H142 H H 0.000 -17.719 12.197 6.252
SFT C15 C CH2 0.000 -17.838 12.187 8.405
SFT H151 H H 0.000 -17.159 13.034 8.521
SFT H152 H H 0.000 -17.679 11.480 9.223
SFT C16 C CH2 0.000 -19.285 12.683 8.432
SFT H161 H H 0.000 -19.963 11.835 8.315
SFT H162 H H 0.000 -19.442 13.389 7.614
SFT C17 C CH2 0.000 -19.561 13.378 9.767
SFT H171 H H 0.000 -18.882 14.225 9.883
SFT H172 H H 0.000 -19.402 12.671 10.584
SFT C18 C CH3 0.000 -21.008 13.875 9.794
SFT H183 H H 0.000 -21.165 14.561 9.001
SFT H182 H H 0.000 -21.669 13.054 9.682
SFT H181 H H 0.000 -21.203 14.357 10.718
SFT O2 O OH1 0.000 -6.691 5.546 1.708
SFT HD H H 0.000 -6.858 5.786 2.630
SFT N1 N NH1 0.000 -8.236 2.192 1.860
SFT H1 H H 0.000 -8.481 2.101 0.885
SFT "C1'" C C 0.000 -8.668 1.279 2.753
SFT "O1'" O O 0.000 -8.372 1.389 3.924
SFT "C2'" C CH1 0.000 -9.518 0.122 2.296
SFT "H2'" H H 0.000 -10.398 0.504 1.760
SFT "O2'" O OH1 0.000 -9.943 -0.634 3.431
SFT HA H H 0.000 -9.169 -0.970 3.902
SFT "C3'" C CH2 0.000 -8.702 -0.773 1.362
SFT "H3'1" H H 0.000 -7.877 -1.222 1.919
SFT "H3'2" H H 0.000 -8.302 -0.174 0.542
SFT "C4'" C CH2 0.000 -9.599 -1.877 0.800
SFT "H4'1" H H 0.000 -10.424 -1.426 0.244
SFT "H4'2" H H 0.000 -10.000 -2.474 1.622
SFT "C5'" C CH2 0.000 -8.783 -2.773 -0.133
SFT "H5'1" H H 0.000 -7.958 -3.222 0.425
SFT "H5'2" H H 0.000 -8.383 -2.174 -0.954
SFT "C6'" C CH2 0.000 -9.680 -3.877 -0.696
SFT "H6'1" H H 0.000 -10.505 -3.427 -1.251
SFT "H6'2" H H 0.000 -10.080 -4.475 0.126
SFT "C7'" C CH2 0.000 -8.863 -4.773 -1.629
SFT "H7'1" H H 0.000 -8.038 -5.222 -1.072
SFT "H7'2" H H 0.000 -8.463 -4.174 -2.450
SFT "C8'" C CH2 0.000 -9.762 -5.876 -2.192
SFT "H8'1" H H 0.000 -10.586 -5.426 -2.748
SFT "H8'2" H H 0.000 -10.162 -6.474 -1.370
SFT "C9'" C CH2 0.000 -8.944 -6.773 -3.124
SFT "H9'1" H H 0.000 -8.119 -7.222 -2.567
SFT "H9'2" H H 0.000 -8.544 -6.174 -3.945
SFT C01 C CH2 0.000 -9.843 -7.876 -3.687
SFT H1I1 H H 0.000 -10.668 -7.426 -4.243
SFT H1I2 H H 0.000 -10.242 -8.474 -2.865
SFT CBA C CH2 0.000 -9.025 -8.772 -4.621
SFT H1H1 H H 0.000 -8.200 -9.221 -4.064
SFT H1H2 H H 0.000 -8.625 -8.173 -5.441
SFT C21 C CH2 0.000 -9.924 -9.876 -5.183
SFT H1G1 H H 0.000 -10.748 -9.425 -5.739
SFT H1G2 H H 0.000 -10.324 -10.473 -4.361
SFT C31 C CH2 0.000 -9.106 -10.772 -6.116
SFT H1F1 H H 0.000 -8.282 -11.221 -5.558
SFT H1F2 H H 0.000 -8.706 -10.173 -6.937
SFT C41 C CH2 0.000 -10.004 -11.876 -6.678
SFT H1E1 H H 0.000 -10.829 -11.425 -7.234
SFT H1E2 H H 0.000 -10.404 -12.473 -5.856
SFT C51 C CH2 0.000 -9.188 -12.771 -7.612
SFT H1D1 H H 0.000 -8.362 -13.220 -7.055
SFT H1D2 H H 0.000 -8.788 -12.172 -8.433
SFT C61 C CH2 0.000 -10.085 -13.875 -8.175
SFT H1C1 H H 0.000 -10.910 -13.424 -8.731
SFT H1C2 H H 0.000 -10.485 -14.472 -7.352
SFT C71 C CH2 0.000 -9.269 -14.771 -9.107
SFT H1B1 H H 0.000 -8.444 -15.220 -8.550
SFT H1B2 H H 0.000 -8.868 -14.172 -9.928
SFT C81 C CH2 0.000 -10.166 -15.875 -9.670
SFT H1A1 H H 0.000 -10.991 -15.424 -10.225
SFT H1A2 H H 0.000 -10.566 -16.472 -8.848
SFT C91 C CH2 0.000 -9.350 -16.771 -10.604
SFT "H1'1" H H 0.000 -8.525 -17.220 -10.047
SFT "H1'2" H H 0.000 -8.950 -16.171 -11.424
SFT C02 C CH2 0.000 -10.247 -17.874 -11.166
SFT H2D1 H H 0.000 -11.072 -17.424 -11.722
SFT H2D2 H H 0.000 -10.648 -18.472 -10.344
SFT CCA C CH2 0.000 -9.430 -18.771 -12.099
SFT H2C1 H H 0.000 -8.605 -19.220 -11.541
SFT H2C2 H H 0.000 -9.029 -18.172 -12.920
SFT C22 C CH2 0.000 -10.328 -19.874 -12.661
SFT H2B1 H H 0.000 -11.153 -19.424 -13.217
SFT H2B2 H H 0.000 -10.728 -20.472 -11.839
SFT C32 C CH2 0.000 -9.511 -20.770 -13.595
SFT H2A1 H H 0.000 -8.686 -21.219 -13.038
SFT H2A2 H H 0.000 -9.111 -20.171 -14.416
SFT C42 C CH3 0.000 -10.410 -21.874 -14.157
SFT "H2'3" H H 0.000 -11.212 -21.440 -14.698
SFT "H2'2" H H 0.000 -9.847 -22.497 -14.806
SFT "H2'1" H H 0.000 -10.799 -22.457 -13.362
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
SFT O2S n/a S START
SFT S O2S "O3'" .
SFT O3S S . .
SFT O1S S H1S .
SFT H1S O1S . .
SFT "O3'" S C3B .
SFT C3B "O3'" C4B .
SFT "H3'" C3B . .
SFT C2B C3B O2B .
SFT H2B C2B . .
SFT O2B C2B HB .
SFT HB O2B . .
SFT C4B C3B C5B .
SFT "H4'" C4B . .
SFT "O4'" C4B HC .
SFT HC "O4'" . .
SFT C5B C4B "O5'" .
SFT "H5'" C5B . .
SFT C6B C5B "O6'" .
SFT H6A1 C6B . .
SFT H6A2 C6B . .
SFT "O6'" C6B "H6'" .
SFT "H6'" "O6'" . .
SFT "O5'" C5B C1B .
SFT C1B "O5'" O1 .
SFT "H1'" C1B . .
SFT O1 C1B C1 .
SFT C1 O1 C2 .
SFT HA1 C1 . .
SFT HB2 C1 . .
SFT C2 C1 N1 .
SFT H2 C2 . .
SFT C3 C2 O2 .
SFT H3 C3 . .
SFT C4 C3 C5 .
SFT H4 C4 . .
SFT C5 C4 C6 .
SFT H5 C5 . .
SFT C6 C5 C7 .
SFT H6C1 C6 . .
SFT H6C2 C6 . .
SFT C7 C6 C8 .
SFT H7C1 C7 . .
SFT H7C2 C7 . .
SFT C8 C7 C9 .
SFT H8C1 C8 . .
SFT H8C2 C8 . .
SFT C9 C8 C10 .
SFT H9C1 C9 . .
SFT H9C2 C9 . .
SFT C10 C9 C11 .
SFT H101 C10 . .
SFT H102 C10 . .
SFT C11 C10 C12 .
SFT H111 C11 . .
SFT H112 C11 . .
SFT C12 C11 C13 .
SFT H121 C12 . .
SFT H122 C12 . .
SFT C13 C12 C14 .
SFT H131 C13 . .
SFT H132 C13 . .
SFT C14 C13 C15 .
SFT H141 C14 . .
SFT H142 C14 . .
SFT C15 C14 C16 .
SFT H151 C15 . .
SFT H152 C15 . .
SFT C16 C15 C17 .
SFT H161 C16 . .
SFT H162 C16 . .
SFT C17 C16 C18 .
SFT H171 C17 . .
SFT H172 C17 . .
SFT C18 C17 H181 .
SFT H183 C18 . .
SFT H182 C18 . .
SFT H181 C18 . .
SFT O2 C3 HD .
SFT HD O2 . .
SFT N1 C2 "C1'" .
SFT H1 N1 . .
SFT "C1'" N1 "C2'" .
SFT "O1'" "C1'" . .
SFT "C2'" "C1'" "C3'" .
SFT "H2'" "C2'" . .
SFT "O2'" "C2'" HA .
SFT HA "O2'" . .
SFT "C3'" "C2'" "C4'" .
SFT "H3'1" "C3'" . .
SFT "H3'2" "C3'" . .
SFT "C4'" "C3'" "C5'" .
SFT "H4'1" "C4'" . .
SFT "H4'2" "C4'" . .
SFT "C5'" "C4'" "C6'" .
SFT "H5'1" "C5'" . .
SFT "H5'2" "C5'" . .
SFT "C6'" "C5'" "C7'" .
SFT "H6'1" "C6'" . .
SFT "H6'2" "C6'" . .
SFT "C7'" "C6'" "C8'" .
SFT "H7'1" "C7'" . .
SFT "H7'2" "C7'" . .
SFT "C8'" "C7'" "C9'" .
SFT "H8'1" "C8'" . .
SFT "H8'2" "C8'" . .
SFT "C9'" "C8'" C01 .
SFT "H9'1" "C9'" . .
SFT "H9'2" "C9'" . .
SFT C01 "C9'" CBA .
SFT H1I1 C01 . .
SFT H1I2 C01 . .
SFT CBA C01 C21 .
SFT H1H1 CBA . .
SFT H1H2 CBA . .
SFT C21 CBA C31 .
SFT H1G1 C21 . .
SFT H1G2 C21 . .
SFT C31 C21 C41 .
SFT H1F1 C31 . .
SFT H1F2 C31 . .
SFT C41 C31 C51 .
SFT H1E1 C41 . .
SFT H1E2 C41 . .
SFT C51 C41 C61 .
SFT H1D1 C51 . .
SFT H1D2 C51 . .
SFT C61 C51 C71 .
SFT H1C1 C61 . .
SFT H1C2 C61 . .
SFT C71 C61 C81 .
SFT H1B1 C71 . .
SFT H1B2 C71 . .
SFT C81 C71 C91 .
SFT H1A1 C81 . .
SFT H1A2 C81 . .
SFT C91 C81 C02 .
SFT "H1'1" C91 . .
SFT "H1'2" C91 . .
SFT C02 C91 CCA .
SFT H2D1 C02 . .
SFT H2D2 C02 . .
SFT CCA C02 C22 .
SFT H2C1 CCA . .
SFT H2C2 CCA . .
SFT C22 CCA C32 .
SFT H2B1 C22 . .
SFT H2B2 C22 . .
SFT C32 C22 C42 .
SFT H2A1 C32 . .
SFT H2A2 C32 . .
SFT C42 C32 "H2'1" .
SFT "H2'3" C42 . .
SFT "H2'2" C42 . .
SFT "H2'1" C42 . END
SFT C1B C2B . 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
SFT C42 C32 single 1.513 0.020
SFT "H2'1" C42 single 1.059 0.020
SFT "H2'2" C42 single 1.059 0.020
SFT "H2'3" C42 single 1.059 0.020
SFT C32 C22 single 1.524 0.020
SFT H2A1 C32 single 1.092 0.020
SFT H2A2 C32 single 1.092 0.020
SFT C22 CCA single 1.524 0.020
SFT H2B1 C22 single 1.092 0.020
SFT H2B2 C22 single 1.092 0.020
SFT CCA C02 single 1.524 0.020
SFT H2C1 CCA single 1.092 0.020
SFT H2C2 CCA single 1.092 0.020
SFT C02 C91 single 1.524 0.020
SFT H2D1 C02 single 1.092 0.020
SFT H2D2 C02 single 1.092 0.020
SFT C91 C81 single 1.524 0.020
SFT "H1'1" C91 single 1.092 0.020
SFT "H1'2" C91 single 1.092 0.020
SFT C81 C71 single 1.524 0.020
SFT H1A1 C81 single 1.092 0.020
SFT H1A2 C81 single 1.092 0.020
SFT C71 C61 single 1.524 0.020
SFT H1B1 C71 single 1.092 0.020
SFT H1B2 C71 single 1.092 0.020
SFT C61 C51 single 1.524 0.020
SFT H1C1 C61 single 1.092 0.020
SFT H1C2 C61 single 1.092 0.020
SFT C51 C41 single 1.524 0.020
SFT H1D1 C51 single 1.092 0.020
SFT H1D2 C51 single 1.092 0.020
SFT C41 C31 single 1.524 0.020
SFT H1E1 C41 single 1.092 0.020
SFT H1E2 C41 single 1.092 0.020
SFT C31 C21 single 1.524 0.020
SFT H1F1 C31 single 1.092 0.020
SFT H1F2 C31 single 1.092 0.020
SFT C21 CBA single 1.524 0.020
SFT H1G1 C21 single 1.092 0.020
SFT H1G2 C21 single 1.092 0.020
SFT CBA C01 single 1.524 0.020
SFT H1H1 CBA single 1.092 0.020
SFT H1H2 CBA single 1.092 0.020
SFT C01 "C9'" single 1.524 0.020
SFT H1I1 C01 single 1.092 0.020
SFT H1I2 C01 single 1.092 0.020
SFT "C9'" "C8'" single 1.524 0.020
SFT "H9'1" "C9'" single 1.092 0.020
SFT "H9'2" "C9'" single 1.092 0.020
SFT "C8'" "C7'" single 1.524 0.020
SFT "H8'1" "C8'" single 1.092 0.020
SFT "H8'2" "C8'" single 1.092 0.020
SFT "C7'" "C6'" single 1.524 0.020
SFT "H7'1" "C7'" single 1.092 0.020
SFT "H7'2" "C7'" single 1.092 0.020
SFT "C6'" "C5'" single 1.524 0.020
SFT "H6'1" "C6'" single 1.092 0.020
SFT "H6'2" "C6'" single 1.092 0.020
SFT "C5'" "C4'" single 1.524 0.020
SFT "H5'1" "C5'" single 1.092 0.020
SFT "H5'2" "C5'" single 1.092 0.020
SFT "C4'" "C3'" single 1.524 0.020
SFT "H4'1" "C4'" single 1.092 0.020
SFT "H4'2" "C4'" single 1.092 0.020
SFT "C3'" "C2'" single 1.524 0.020
SFT "H3'1" "C3'" single 1.092 0.020
SFT "H3'2" "C3'" single 1.092 0.020
SFT "O2'" "C2'" single 1.432 0.020
SFT "C2'" "C1'" single 1.500 0.020
SFT "H2'" "C2'" single 1.099 0.020
SFT HA "O2'" single 0.967 0.020
SFT "O1'" "C1'" double 1.220 0.020
SFT "C1'" N1 single 1.330 0.020
SFT N1 C2 single 1.450 0.020
SFT H1 N1 single 1.010 0.020
SFT C2 C1 single 1.524 0.020
SFT C3 C2 single 1.524 0.020
SFT H2 C2 single 1.099 0.020
SFT C1 O1 single 1.426 0.020
SFT HA1 C1 single 1.092 0.020
SFT HB2 C1 single 1.092 0.020
SFT O1 C1B single 1.426 0.020
SFT C1B C2B single 1.524 0.020
SFT C1B "O5'" single 1.426 0.020
SFT "H1'" C1B single 1.099 0.020
SFT O2B C2B single 1.432 0.020
SFT C2B C3B single 1.524 0.020
SFT H2B C2B single 1.099 0.020
SFT HB O2B single 0.967 0.020
SFT "O5'" C5B single 1.426 0.020
SFT C6B C5B single 1.524 0.020
SFT C5B C4B single 1.524 0.020
SFT "H5'" C5B single 1.099 0.020
SFT "O6'" C6B single 1.432 0.020
SFT H6A1 C6B single 1.092 0.020
SFT H6A2 C6B single 1.092 0.020
SFT "H6'" "O6'" single 0.967 0.020
SFT "O4'" C4B single 1.432 0.020
SFT C4B C3B single 1.524 0.020
SFT "H4'" C4B single 1.099 0.020
SFT HC "O4'" single 0.967 0.020
SFT C3B "O3'" single 1.426 0.020
SFT "H3'" C3B single 1.099 0.020
SFT "O3'" S single 1.535 0.020
SFT O3S S double 1.436 0.020
SFT O1S S single 1.635 0.020
SFT S O2S double 1.436 0.020
SFT H1S O1S single 0.967 0.020
SFT O2 C3 single 1.432 0.020
SFT C4 C3 single 1.510 0.020
SFT H3 C3 single 1.099 0.020
SFT HD O2 single 0.967 0.020
SFT C5 C4 double 1.330 0.020
SFT H4 C4 single 1.077 0.020
SFT C6 C5 single 1.510 0.020
SFT H5 C5 single 1.077 0.020
SFT C7 C6 single 1.524 0.020
SFT H6C1 C6 single 1.092 0.020
SFT H6C2 C6 single 1.092 0.020
SFT C8 C7 single 1.524 0.020
SFT H7C1 C7 single 1.092 0.020
SFT H7C2 C7 single 1.092 0.020
SFT C9 C8 single 1.524 0.020
SFT H8C1 C8 single 1.092 0.020
SFT H8C2 C8 single 1.092 0.020
SFT C10 C9 single 1.524 0.020
SFT H9C1 C9 single 1.092 0.020
SFT H9C2 C9 single 1.092 0.020
SFT C11 C10 single 1.524 0.020
SFT H101 C10 single 1.092 0.020
SFT H102 C10 single 1.092 0.020
SFT C12 C11 single 1.524 0.020
SFT H111 C11 single 1.092 0.020
SFT H112 C11 single 1.092 0.020
SFT C13 C12 single 1.524 0.020
SFT H121 C12 single 1.092 0.020
SFT H122 C12 single 1.092 0.020
SFT C14 C13 single 1.524 0.020
SFT H131 C13 single 1.092 0.020
SFT H132 C13 single 1.092 0.020
SFT C15 C14 single 1.524 0.020
SFT H141 C14 single 1.092 0.020
SFT H142 C14 single 1.092 0.020
SFT C16 C15 single 1.524 0.020
SFT H151 C15 single 1.092 0.020
SFT H152 C15 single 1.092 0.020
SFT C17 C16 single 1.524 0.020
SFT H161 C16 single 1.092 0.020
SFT H162 C16 single 1.092 0.020
SFT C18 C17 single 1.513 0.020
SFT H171 C17 single 1.092 0.020
SFT H172 C17 single 1.092 0.020
SFT H181 C18 single 1.059 0.020
SFT H182 C18 single 1.059 0.020
SFT H183 C18 single 1.059 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
SFT O2S S O3S 109.500 3.000
SFT O2S S O1S 109.500 3.000
SFT O2S S "O3'" 109.500 3.000
SFT O3S S O1S 109.500 3.000
SFT O3S S "O3'" 109.500 3.000
SFT O1S S "O3'" 109.500 3.000
SFT S O1S H1S 120.000 3.000
SFT S "O3'" C3B 120.000 3.000
SFT "O3'" C3B "H3'" 109.470 3.000
SFT "O3'" C3B C2B 109.470 3.000
SFT "O3'" C3B C4B 109.470 3.000
SFT "H3'" C3B C2B 108.340 3.000
SFT "H3'" C3B C4B 108.340 3.000
SFT C2B C3B C4B 111.000 3.000
SFT C3B C2B H2B 108.340 3.000
SFT C3B C2B O2B 109.470 3.000
SFT C3B C2B C1B 111.000 3.000
SFT H2B C2B O2B 109.470 3.000
SFT H2B C2B C1B 108.340 3.000
SFT O2B C2B C1B 109.470 3.000
SFT C2B O2B HB 109.470 3.000
SFT C3B C4B "H4'" 108.340 3.000
SFT C3B C4B "O4'" 109.470 3.000
SFT C3B C4B C5B 111.000 3.000
SFT "H4'" C4B "O4'" 109.470 3.000
SFT "H4'" C4B C5B 108.340 3.000
SFT "O4'" C4B C5B 109.470 3.000
SFT C4B "O4'" HC 109.470 3.000
SFT C4B C5B "H5'" 108.340 3.000
SFT C4B C5B C6B 111.000 3.000
SFT C4B C5B "O5'" 109.470 3.000
SFT "H5'" C5B C6B 108.340 3.000
SFT "H5'" C5B "O5'" 109.470 3.000
SFT C6B C5B "O5'" 109.470 3.000
SFT C5B C6B H6A1 109.470 3.000
SFT C5B C6B H6A2 109.470 3.000
SFT C5B C6B "O6'" 109.470 3.000
SFT H6A1 C6B H6A2 107.900 3.000
SFT H6A1 C6B "O6'" 109.470 3.000
SFT H6A2 C6B "O6'" 109.470 3.000
SFT C6B "O6'" "H6'" 109.470 3.000
SFT C5B "O5'" C1B 111.800 3.000
SFT "O5'" C1B "H1'" 109.470 3.000
SFT "O5'" C1B O1 109.470 3.000
SFT "O5'" C1B C2B 109.470 3.000
SFT "H1'" C1B O1 109.470 3.000
SFT "H1'" C1B C2B 108.340 3.000
SFT O1 C1B C2B 109.470 3.000
SFT C1B O1 C1 111.800 3.000
SFT O1 C1 HA1 109.470 3.000
SFT O1 C1 HB2 109.470 3.000
SFT O1 C1 C2 109.470 3.000
SFT HA1 C1 HB2 107.900 3.000
SFT HA1 C1 C2 109.470 3.000
SFT HB2 C1 C2 109.470 3.000
SFT C1 C2 H2 108.340 3.000
SFT C1 C2 C3 111.000 3.000
SFT C1 C2 N1 110.000 3.000
SFT H2 C2 C3 108.340 3.000
SFT H2 C2 N1 108.550 3.000
SFT C3 C2 N1 110.000 3.000
SFT C2 C3 H3 108.340 3.000
SFT C2 C3 C4 109.470 3.000
SFT C2 C3 O2 109.470 3.000
SFT H3 C3 C4 108.810 3.000
SFT H3 C3 O2 109.470 3.000
SFT C4 C3 O2 109.470 3.000
SFT C3 C4 H4 120.000 3.000
SFT C3 C4 C5 120.000 3.000
SFT H4 C4 C5 120.000 3.000
SFT C4 C5 H5 120.000 3.000
SFT C4 C5 C6 120.000 3.000
SFT H5 C5 C6 120.000 3.000
SFT C5 C6 H6C1 109.470 3.000
SFT C5 C6 H6C2 109.470 3.000
SFT C5 C6 C7 109.470 3.000
SFT H6C1 C6 H6C2 107.900 3.000
SFT H6C1 C6 C7 109.470 3.000
SFT H6C2 C6 C7 109.470 3.000
SFT C6 C7 H7C1 109.470 3.000
SFT C6 C7 H7C2 109.470 3.000
SFT C6 C7 C8 111.000 3.000
SFT H7C1 C7 H7C2 107.900 3.000
SFT H7C1 C7 C8 109.470 3.000
SFT H7C2 C7 C8 109.470 3.000
SFT C7 C8 H8C1 109.470 3.000
SFT C7 C8 H8C2 109.470 3.000
SFT C7 C8 C9 111.000 3.000
SFT H8C1 C8 H8C2 107.900 3.000
SFT H8C1 C8 C9 109.470 3.000
SFT H8C2 C8 C9 109.470 3.000
SFT C8 C9 H9C1 109.470 3.000
SFT C8 C9 H9C2 109.470 3.000
SFT C8 C9 C10 111.000 3.000
SFT H9C1 C9 H9C2 107.900 3.000
SFT H9C1 C9 C10 109.470 3.000
SFT H9C2 C9 C10 109.470 3.000
SFT C9 C10 H101 109.470 3.000
SFT C9 C10 H102 109.470 3.000
SFT C9 C10 C11 111.000 3.000
SFT H101 C10 H102 107.900 3.000
SFT H101 C10 C11 109.470 3.000
SFT H102 C10 C11 109.470 3.000
SFT C10 C11 H111 109.470 3.000
SFT C10 C11 H112 109.470 3.000
SFT C10 C11 C12 111.000 3.000
SFT H111 C11 H112 107.900 3.000
SFT H111 C11 C12 109.470 3.000
SFT H112 C11 C12 109.470 3.000
SFT C11 C12 H121 109.470 3.000
SFT C11 C12 H122 109.470 3.000
SFT C11 C12 C13 111.000 3.000
SFT H121 C12 H122 107.900 3.000
SFT H121 C12 C13 109.470 3.000
SFT H122 C12 C13 109.470 3.000
SFT C12 C13 H131 109.470 3.000
SFT C12 C13 H132 109.470 3.000
SFT C12 C13 C14 111.000 3.000
SFT H131 C13 H132 107.900 3.000
SFT H131 C13 C14 109.470 3.000
SFT H132 C13 C14 109.470 3.000
SFT C13 C14 H141 109.470 3.000
SFT C13 C14 H142 109.470 3.000
SFT C13 C14 C15 111.000 3.000
SFT H141 C14 H142 107.900 3.000
SFT H141 C14 C15 109.470 3.000
SFT H142 C14 C15 109.470 3.000
SFT C14 C15 H151 109.470 3.000
SFT C14 C15 H152 109.470 3.000
SFT C14 C15 C16 111.000 3.000
SFT H151 C15 H152 107.900 3.000
SFT H151 C15 C16 109.470 3.000
SFT H152 C15 C16 109.470 3.000
SFT C15 C16 H161 109.470 3.000
SFT C15 C16 H162 109.470 3.000
SFT C15 C16 C17 111.000 3.000
SFT H161 C16 H162 107.900 3.000
SFT H161 C16 C17 109.470 3.000
SFT H162 C16 C17 109.470 3.000
SFT C16 C17 H171 109.470 3.000
SFT C16 C17 H172 109.470 3.000
SFT C16 C17 C18 111.000 3.000
SFT H171 C17 H172 107.900 3.000
SFT H171 C17 C18 109.470 3.000
SFT H172 C17 C18 109.470 3.000
SFT C17 C18 H183 109.470 3.000
SFT C17 C18 H182 109.470 3.000
SFT C17 C18 H181 109.470 3.000
SFT H183 C18 H182 109.470 3.000
SFT H183 C18 H181 109.470 3.000
SFT H182 C18 H181 109.470 3.000
SFT C3 O2 HD 109.470 3.000
SFT C2 N1 H1 118.500 3.000
SFT C2 N1 "C1'" 121.500 3.000
SFT H1 N1 "C1'" 120.000 3.000
SFT N1 "C1'" "O1'" 123.000 3.000
SFT N1 "C1'" "C2'" 116.500 3.000
SFT "O1'" "C1'" "C2'" 120.500 3.000
SFT "C1'" "C2'" "H2'" 108.810 3.000
SFT "C1'" "C2'" "O2'" 109.470 3.000
SFT "C1'" "C2'" "C3'" 109.470 3.000
SFT "H2'" "C2'" "O2'" 109.470 3.000
SFT "H2'" "C2'" "C3'" 108.340 3.000
SFT "O2'" "C2'" "C3'" 109.470 3.000
SFT "C2'" "O2'" HA 109.470 3.000
SFT "C2'" "C3'" "H3'1" 109.470 3.000
SFT "C2'" "C3'" "H3'2" 109.470 3.000
SFT "C2'" "C3'" "C4'" 111.000 3.000
SFT "H3'1" "C3'" "H3'2" 107.900 3.000
SFT "H3'1" "C3'" "C4'" 109.470 3.000
SFT "H3'2" "C3'" "C4'" 109.470 3.000
SFT "C3'" "C4'" "H4'1" 109.470 3.000
SFT "C3'" "C4'" "H4'2" 109.470 3.000
SFT "C3'" "C4'" "C5'" 111.000 3.000
SFT "H4'1" "C4'" "H4'2" 107.900 3.000
SFT "H4'1" "C4'" "C5'" 109.470 3.000
SFT "H4'2" "C4'" "C5'" 109.470 3.000
SFT "C4'" "C5'" "H5'1" 109.470 3.000
SFT "C4'" "C5'" "H5'2" 109.470 3.000
SFT "C4'" "C5'" "C6'" 111.000 3.000
SFT "H5'1" "C5'" "H5'2" 107.900 3.000
SFT "H5'1" "C5'" "C6'" 109.470 3.000
SFT "H5'2" "C5'" "C6'" 109.470 3.000
SFT "C5'" "C6'" "H6'1" 109.470 3.000
SFT "C5'" "C6'" "H6'2" 109.470 3.000
SFT "C5'" "C6'" "C7'" 111.000 3.000
SFT "H6'1" "C6'" "H6'2" 107.900 3.000
SFT "H6'1" "C6'" "C7'" 109.470 3.000
SFT "H6'2" "C6'" "C7'" 109.470 3.000
SFT "C6'" "C7'" "H7'1" 109.470 3.000
SFT "C6'" "C7'" "H7'2" 109.470 3.000
SFT "C6'" "C7'" "C8'" 111.000 3.000
SFT "H7'1" "C7'" "H7'2" 107.900 3.000
SFT "H7'1" "C7'" "C8'" 109.470 3.000
SFT "H7'2" "C7'" "C8'" 109.470 3.000
SFT "C7'" "C8'" "H8'1" 109.470 3.000
SFT "C7'" "C8'" "H8'2" 109.470 3.000
SFT "C7'" "C8'" "C9'" 111.000 3.000
SFT "H8'1" "C8'" "H8'2" 107.900 3.000
SFT "H8'1" "C8'" "C9'" 109.470 3.000
SFT "H8'2" "C8'" "C9'" 109.470 3.000
SFT "C8'" "C9'" "H9'1" 109.470 3.000
SFT "C8'" "C9'" "H9'2" 109.470 3.000
SFT "C8'" "C9'" C01 111.000 3.000
SFT "H9'1" "C9'" "H9'2" 107.900 3.000
SFT "H9'1" "C9'" C01 109.470 3.000
SFT "H9'2" "C9'" C01 109.470 3.000
SFT "C9'" C01 H1I1 109.470 3.000
SFT "C9'" C01 H1I2 109.470 3.000
SFT "C9'" C01 CBA 111.000 3.000
SFT H1I1 C01 H1I2 107.900 3.000
SFT H1I1 C01 CBA 109.470 3.000
SFT H1I2 C01 CBA 109.470 3.000
SFT C01 CBA H1H1 109.470 3.000
SFT C01 CBA H1H2 109.470 3.000
SFT C01 CBA C21 111.000 3.000
SFT H1H1 CBA H1H2 107.900 3.000
SFT H1H1 CBA C21 109.470 3.000
SFT H1H2 CBA C21 109.470 3.000
SFT CBA C21 H1G1 109.470 3.000
SFT CBA C21 H1G2 109.470 3.000
SFT CBA C21 C31 111.000 3.000
SFT H1G1 C21 H1G2 107.900 3.000
SFT H1G1 C21 C31 109.470 3.000
SFT H1G2 C21 C31 109.470 3.000
SFT C21 C31 H1F1 109.470 3.000
SFT C21 C31 H1F2 109.470 3.000
SFT C21 C31 C41 111.000 3.000
SFT H1F1 C31 H1F2 107.900 3.000
SFT H1F1 C31 C41 109.470 3.000
SFT H1F2 C31 C41 109.470 3.000
SFT C31 C41 H1E1 109.470 3.000
SFT C31 C41 H1E2 109.470 3.000
SFT C31 C41 C51 111.000 3.000
SFT H1E1 C41 H1E2 107.900 3.000
SFT H1E1 C41 C51 109.470 3.000
SFT H1E2 C41 C51 109.470 3.000
SFT C41 C51 H1D1 109.470 3.000
SFT C41 C51 H1D2 109.470 3.000
SFT C41 C51 C61 111.000 3.000
SFT H1D1 C51 H1D2 107.900 3.000
SFT H1D1 C51 C61 109.470 3.000
SFT H1D2 C51 C61 109.470 3.000
SFT C51 C61 H1C1 109.470 3.000
SFT C51 C61 H1C2 109.470 3.000
SFT C51 C61 C71 111.000 3.000
SFT H1C1 C61 H1C2 107.900 3.000
SFT H1C1 C61 C71 109.470 3.000
SFT H1C2 C61 C71 109.470 3.000
SFT C61 C71 H1B1 109.470 3.000
SFT C61 C71 H1B2 109.470 3.000
SFT C61 C71 C81 111.000 3.000
SFT H1B1 C71 H1B2 107.900 3.000
SFT H1B1 C71 C81 109.470 3.000
SFT H1B2 C71 C81 109.470 3.000
SFT C71 C81 H1A1 109.470 3.000
SFT C71 C81 H1A2 109.470 3.000
SFT C71 C81 C91 111.000 3.000
SFT H1A1 C81 H1A2 107.900 3.000
SFT H1A1 C81 C91 109.470 3.000
SFT H1A2 C81 C91 109.470 3.000
SFT C81 C91 "H1'1" 109.470 3.000
SFT C81 C91 "H1'2" 109.470 3.000
SFT C81 C91 C02 111.000 3.000
SFT "H1'1" C91 "H1'2" 107.900 3.000
SFT "H1'1" C91 C02 109.470 3.000
SFT "H1'2" C91 C02 109.470 3.000
SFT C91 C02 H2D1 109.470 3.000
SFT C91 C02 H2D2 109.470 3.000
SFT C91 C02 CCA 111.000 3.000
SFT H2D1 C02 H2D2 107.900 3.000
SFT H2D1 C02 CCA 109.470 3.000
SFT H2D2 C02 CCA 109.470 3.000
SFT C02 CCA H2C1 109.470 3.000
SFT C02 CCA H2C2 109.470 3.000
SFT C02 CCA C22 111.000 3.000
SFT H2C1 CCA H2C2 107.900 3.000
SFT H2C1 CCA C22 109.470 3.000
SFT H2C2 CCA C22 109.470 3.000
SFT CCA C22 H2B1 109.470 3.000
SFT CCA C22 H2B2 109.470 3.000
SFT CCA C22 C32 111.000 3.000
SFT H2B1 C22 H2B2 107.900 3.000
SFT H2B1 C22 C32 109.470 3.000
SFT H2B2 C22 C32 109.470 3.000
SFT C22 C32 H2A1 109.470 3.000
SFT C22 C32 H2A2 109.470 3.000
SFT C22 C32 C42 111.000 3.000
SFT H2A1 C32 H2A2 107.900 3.000
SFT H2A1 C32 C42 109.470 3.000
SFT H2A2 C32 C42 109.470 3.000
SFT C32 C42 "H2'3" 109.470 3.000
SFT C32 C42 "H2'2" 109.470 3.000
SFT C32 C42 "H2'1" 109.470 3.000
SFT "H2'3" C42 "H2'2" 109.470 3.000
SFT "H2'3" C42 "H2'1" 109.470 3.000
SFT "H2'2" C42 "H2'1" 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
SFT var_1 O2S S O1S H1S -67.372 20.000 1
SFT var_2 O2S S "O3'" C3B -40.625 20.000 1
SFT var_3 S "O3'" C3B C4B 97.582 20.000 1
SFT var_4 "O3'" C3B C2B O2B 60.000 20.000 3
SFT var_5 C3B C2B O2B HB -179.986 20.000 1
SFT var_6 "O3'" C3B C4B C5B 180.000 20.000 3
SFT var_7 C3B C4B "O4'" HC 179.576 20.000 1
SFT var_8 C3B C4B C5B "O5'" -60.000 20.000 3
SFT var_9 C4B C5B C6B "O6'" -174.715 20.000 3
SFT var_10 C5B C6B "O6'" "H6'" -179.999 20.000 1
SFT var_11 C4B C5B "O5'" C1B 60.000 20.000 1
SFT var_12 C5B "O5'" C1B O1 180.000 20.000 1
SFT var_13 "O5'" C1B C2B C3B 60.000 20.000 3
SFT var_14 "O5'" C1B O1 C1 -64.861 20.000 1
SFT var_15 C1B O1 C1 C2 -179.984 20.000 1
SFT var_16 O1 C1 C2 N1 64.957 20.000 3
SFT var_17 C1 C2 C3 O2 -56.026 20.000 3
SFT var_18 C2 C3 C4 C5 125.033 20.000 1
SFT CONST_1 C3 C4 C5 C6 180.000 0.000 0
SFT var_19 C4 C5 C6 C7 125.004 20.000 1
SFT var_20 C5 C6 C7 C8 179.999 20.000 3
SFT var_21 C6 C7 C8 C9 179.984 20.000 3
SFT var_22 C7 C8 C9 C10 179.970 20.000 3
SFT var_23 C8 C9 C10 C11 179.970 20.000 3
SFT var_24 C9 C10 C11 C12 180.000 20.000 3
SFT var_25 C10 C11 C12 C13 -179.964 20.000 3
SFT var_26 C11 C12 C13 C14 180.000 20.000 3
SFT var_27 C12 C13 C14 C15 179.994 20.000 3
SFT var_28 C13 C14 C15 C16 -179.970 20.000 3
SFT var_29 C14 C15 C16 C17 180.000 20.000 3
SFT var_30 C15 C16 C17 C18 180.000 20.000 3
SFT var_31 C16 C17 C18 H181 -179.992 20.000 3
SFT var_32 C2 C3 O2 HD -54.677 20.000 1
SFT var_33 C1 C2 N1 "C1'" 85.026 20.000 3
SFT CONST_2 C2 N1 "C1'" "C2'" 180.000 0.000 0
SFT var_34 N1 "C1'" "C2'" "C3'" 64.986 20.000 3
SFT var_35 "C1'" "C2'" "O2'" HA -59.978 20.000 1
SFT var_36 "C1'" "C2'" "C3'" "C4'" -174.990 20.000 3
SFT var_37 "C2'" "C3'" "C4'" "C5'" -179.961 20.000 3
SFT var_38 "C3'" "C4'" "C5'" "C6'" 180.000 20.000 3
SFT var_39 "C4'" "C5'" "C6'" "C7'" 179.967 20.000 3
SFT var_40 "C5'" "C6'" "C7'" "C8'" -179.994 20.000 3
SFT var_41 "C6'" "C7'" "C8'" "C9'" -179.961 20.000 3
SFT var_42 "C7'" "C8'" "C9'" C01 180.000 20.000 3
SFT var_43 "C8'" "C9'" C01 CBA 179.961 20.000 3
SFT var_44 "C9'" C01 CBA C21 180.000 20.000 3
SFT var_45 C01 CBA C21 C31 -179.961 20.000 3
SFT var_46 CBA C21 C31 C41 179.994 20.000 3
SFT var_47 C21 C31 C41 C51 179.955 20.000 3
SFT var_48 C31 C41 C51 C61 180.000 20.000 3
SFT var_49 C41 C51 C61 C71 -179.961 20.000 3
SFT var_50 C51 C61 C71 C81 180.000 20.000 3
SFT var_51 C61 C71 C81 C91 179.961 20.000 3
SFT var_52 C71 C81 C91 C02 180.000 20.000 3
SFT var_53 C81 C91 C02 CCA -179.955 20.000 3
SFT var_54 C91 C02 CCA C22 -179.994 20.000 3
SFT var_55 C02 CCA C22 C32 179.961 20.000 3
SFT var_56 CCA C22 C32 C42 180.000 20.000 3
SFT var_57 C22 C32 C42 "H2'1" -60.029 20.000 3
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
SFT chir_01 "C2'" "C3'" "O2'" "C1'" negativ
SFT chir_02 C2 N1 C1 C3 negativ
SFT chir_03 C1B O1 C2B "O5'" negativ
SFT chir_04 C2B C1B O2B C3B positiv
SFT chir_05 C5B "O5'" C6B C4B positiv
SFT chir_06 C4B C5B "O4'" C3B positiv
SFT chir_07 C3B C2B C4B "O3'" positiv
SFT chir_08 S "O3'" O3S O1S positiv
SFT chir_09 C3 C2 O2 C4 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SFT plan-1 "C1'" 0.020
SFT plan-1 "C2'" 0.020
SFT plan-1 "O1'" 0.020
SFT plan-1 N1 0.020
SFT plan-1 H1 0.020
SFT plan-2 N1 0.020
SFT plan-2 "C1'" 0.020
SFT plan-2 C2 0.020
SFT plan-2 H1 0.020
SFT plan-3 C4 0.020
SFT plan-3 C3 0.020
SFT plan-3 C5 0.020
SFT plan-3 H4 0.020
SFT plan-3 C6 0.020
SFT plan-3 H5 0.020
# ------------------------------------------------------
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