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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
IXN IXN '"2-(4-dodecyl-1H-1,2,3-triazol-1-yl)' non-polymer 92 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IXN
#
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
IXN O2P O OS 0.000 0.000 0.000 0.000
IXN S S ST 0.000 -0.499 -1.030 -0.843
IXN O1P O OS 0.000 0.165 -1.458 -2.025
IXN NHS N NH1 0.000 -0.669 -2.373 0.110
IXN HNHS H H 0.000 -0.407 -2.337 1.084
IXN C21 C C 0.000 -1.159 -3.514 -0.415
IXN C1S C CR6 0.000 -1.310 -4.711 0.434
IXN C6S C CR16 0.000 -0.943 -4.667 1.781
IXN H6S H H 0.000 -0.542 -3.755 2.205
IXN C5S C CR16 0.000 -1.093 -5.788 2.570
IXN H5S H H 0.000 -0.817 -5.750 3.617
IXN C4S C CR16 0.000 -1.596 -6.961 2.031
IXN H4S H H 0.000 -1.706 -7.837 2.658
IXN C3S C CR16 0.000 -1.957 -7.019 0.700
IXN H3S H H 0.000 -2.349 -7.939 0.285
IXN C2S C CR6 0.000 -1.818 -5.900 -0.108
IXN O2S O OH1 0.000 -2.173 -5.955 -1.416
IXN HO2S H H 0.000 -1.411 -6.231 -1.944
IXN O9 O O 0.000 -1.475 -3.557 -1.588
IXN "O5'" O O2 0.000 -1.896 -0.598 -1.268
IXN "C5'" C CH2 0.000 -2.644 0.044 -0.234
IXN "H5'" H H 0.000 -2.115 0.940 0.095
IXN "H5'A" H H 0.000 -2.760 -0.640 0.610
IXN "C4'" C CH1 0.000 -4.024 0.432 -0.770
IXN "H4'" H H 0.000 -3.915 1.032 -1.685
IXN "C3'" C CH1 0.000 -4.793 1.237 0.296
IXN "H3'" H H 0.000 -4.204 1.313 1.221
IXN "O3'" O OH1 0.000 -5.119 2.537 -0.197
IXN "HO3'" H H 0.000 -5.651 3.006 0.460
IXN "C2'" C CH1 0.000 -6.079 0.410 0.539
IXN "H2'" H H 0.000 -5.971 -0.233 1.423
IXN "O2'" O OH1 0.000 -7.218 1.265 0.667
IXN "HO2'" H H 0.000 -7.140 1.784 1.479
IXN "O4'" O O2 0.000 -4.790 -0.751 -1.049
IXN "C1'" C CH1 0.000 -6.169 -0.439 -0.754
IXN "H1'" H H 0.000 -6.617 0.145 -1.571
IXN N9 N NR5 0.000 -6.936 -1.664 -0.515
IXN C8 C CR15 0.000 -6.424 -2.887 -0.197
IXN H8 H H 0.000 -5.370 -3.108 -0.079
IXN N7 N NRD5 0.000 -7.388 -3.750 -0.055
IXN C5 C CR56 0.000 -8.576 -3.137 -0.273
IXN C6 C CR6 0.000 -9.919 -3.554 -0.260
IXN N6 N NH2 0.000 -10.249 -4.867 0.027
IXN HN6A H H 0.000 -9.524 -5.547 0.232
IXN HN6 H H 0.000 -11.220 -5.165 0.035
IXN N1 N NRD6 0.000 -10.864 -2.661 -0.529
IXN C4 C CR56 0.000 -8.301 -1.792 -0.571
IXN N3 N NRD6 0.000 -9.310 -0.967 -0.828
IXN C2 C CR6 0.000 -10.557 -1.400 -0.805
IXN N33 N NR5 0.000 -11.589 -0.501 -1.081
IXN C37 C CR15 0.000 -12.926 -0.772 -1.108
IXN H37 H H 0.000 -13.394 -1.731 -0.921
IXN C36 C CR5 0.000 -13.551 0.384 -1.413
IXN N35 N NRD5 0.000 -12.638 1.341 -1.580
IXN N34 N NRD5 0.000 -11.458 0.861 -1.393
IXN C38 C CH2 0.000 -15.041 0.562 -1.549
IXN H38 H H 0.000 -15.546 -0.366 -1.272
IXN H38A H H 0.000 -15.285 0.812 -2.584
IXN C39 C CH2 0.000 -15.506 1.692 -0.627
IXN H39 H H 0.000 -14.999 2.619 -0.905
IXN H39A H H 0.000 -15.261 1.441 0.407
IXN C40 C CH2 0.000 -17.019 1.874 -0.766
IXN H40 H H 0.000 -17.523 0.946 -0.489
IXN H40A H H 0.000 -17.261 2.123 -1.801
IXN C41 C CH2 0.000 -17.483 3.004 0.155
IXN H41 H H 0.000 -16.977 3.930 -0.123
IXN H41A H H 0.000 -17.238 2.753 1.190
IXN C42 C CH2 0.000 -18.996 3.185 0.018
IXN H42 H H 0.000 -19.500 2.257 0.295
IXN H42A H H 0.000 -19.239 3.435 -1.017
IXN C43 C CH2 0.000 -19.460 4.315 0.939
IXN H43 H H 0.000 -18.954 5.242 0.661
IXN H43A H H 0.000 -19.215 4.064 1.973
IXN C44 C CH2 0.000 -20.973 4.497 0.801
IXN H44 H H 0.000 -21.477 3.569 1.079
IXN H44A H H 0.000 -21.216 4.746 -0.234
IXN C45 C CH2 0.000 -21.437 5.626 1.723
IXN H45 H H 0.000 -20.931 6.553 1.444
IXN H45A H H 0.000 -21.192 5.376 2.757
IXN C46 C CH2 0.000 -22.950 5.808 1.585
IXN H46 H H 0.000 -23.454 4.880 1.863
IXN H46A H H 0.000 -23.193 6.057 0.550
IXN C29 C CH2 0.000 -23.414 6.938 2.506
IXN H371 H H 0.000 -22.908 7.865 2.228
IXN H381 H H 0.000 -23.169 6.687 3.540
IXN C30 C CH2 0.000 -24.927 7.119 2.369
IXN H391 H H 0.000 -25.431 6.191 2.646
IXN H401 H H 0.000 -25.170 7.369 1.334
IXN C31 C CH3 0.000 -25.391 8.249 3.290
IXN H431 H H 0.000 -25.156 8.009 4.295
IXN H421 H H 0.000 -24.903 9.152 3.022
IXN H411 H H 0.000 -26.440 8.378 3.197
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
IXN O2P n/a S START
IXN S O2P "O5'" .
IXN O1P S . .
IXN NHS S C21 .
IXN HNHS NHS . .
IXN C21 NHS O9 .
IXN C1S C21 C6S .
IXN C6S C1S C5S .
IXN H6S C6S . .
IXN C5S C6S C4S .
IXN H5S C5S . .
IXN C4S C5S C3S .
IXN H4S C4S . .
IXN C3S C4S C2S .
IXN H3S C3S . .
IXN C2S C3S O2S .
IXN O2S C2S HO2S .
IXN HO2S O2S . .
IXN O9 C21 . .
IXN "O5'" S "C5'" .
IXN "C5'" "O5'" "C4'" .
IXN "H5'" "C5'" . .
IXN "H5'A" "C5'" . .
IXN "C4'" "C5'" "O4'" .
IXN "H4'" "C4'" . .
IXN "C3'" "C4'" "C2'" .
IXN "H3'" "C3'" . .
IXN "O3'" "C3'" "HO3'" .
IXN "HO3'" "O3'" . .
IXN "C2'" "C3'" "O2'" .
IXN "H2'" "C2'" . .
IXN "O2'" "C2'" "HO2'" .
IXN "HO2'" "O2'" . .
IXN "O4'" "C4'" "C1'" .
IXN "C1'" "O4'" N9 .
IXN "H1'" "C1'" . .
IXN N9 "C1'" C4 .
IXN C8 N9 N7 .
IXN H8 C8 . .
IXN N7 C8 C5 .
IXN C5 N7 C6 .
IXN C6 C5 N1 .
IXN N6 C6 HN6 .
IXN HN6A N6 . .
IXN HN6 N6 . .
IXN N1 C6 . .
IXN C4 N9 N3 .
IXN N3 C4 C2 .
IXN C2 N3 N33 .
IXN N33 C2 C37 .
IXN C37 N33 C36 .
IXN H37 C37 . .
IXN C36 C37 C38 .
IXN N35 C36 N34 .
IXN N34 N35 . .
IXN C38 C36 C39 .
IXN H38 C38 . .
IXN H38A C38 . .
IXN C39 C38 C40 .
IXN H39 C39 . .
IXN H39A C39 . .
IXN C40 C39 C41 .
IXN H40 C40 . .
IXN H40A C40 . .
IXN C41 C40 C42 .
IXN H41 C41 . .
IXN H41A C41 . .
IXN C42 C41 C43 .
IXN H42 C42 . .
IXN H42A C42 . .
IXN C43 C42 C44 .
IXN H43 C43 . .
IXN H43A C43 . .
IXN C44 C43 C45 .
IXN H44 C44 . .
IXN H44A C44 . .
IXN C45 C44 C46 .
IXN H45 C45 . .
IXN H45A C45 . .
IXN C46 C45 C29 .
IXN H46 C46 . .
IXN H46A C46 . .
IXN C29 C46 C30 .
IXN H371 C29 . .
IXN H381 C29 . .
IXN C30 C29 C31 .
IXN H391 C30 . .
IXN H401 C30 . .
IXN C31 C30 H411 .
IXN H431 C31 . .
IXN H421 C31 . .
IXN H411 C31 . END
IXN N1 C2 . ADD
IXN C4 C5 . ADD
IXN "C1'" "C2'" . ADD
IXN C1S C2S . ADD
IXN N33 N34 . 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
IXN NHS S single 1.600 0.020
IXN O1P S double 1.436 0.020
IXN N1 C6 single 1.350 0.020
IXN N1 C2 double 1.350 0.020
IXN C2 N3 single 1.350 0.020
IXN N3 C4 double 1.355 0.020
IXN C4 C5 single 1.490 0.020
IXN C4 N9 single 1.337 0.020
IXN C5 N7 single 1.350 0.020
IXN C6 C5 double 1.490 0.020
IXN N6 C6 single 1.355 0.020
IXN N7 C8 double 1.350 0.020
IXN C8 N9 single 1.337 0.020
IXN N9 "C1'" single 1.485 0.020
IXN O9 C21 double 1.220 0.020
IXN "C1'" "C2'" single 1.524 0.020
IXN "C1'" "O4'" single 1.426 0.020
IXN C1S C2S single 1.487 0.020
IXN "C2'" "C3'" single 1.524 0.020
IXN "O2'" "C2'" single 1.432 0.020
IXN C1S C21 single 1.500 0.020
IXN C21 NHS single 1.330 0.020
IXN S O2P double 1.436 0.020
IXN C2S C3S double 1.390 0.020
IXN O2S C2S single 1.362 0.020
IXN "O3'" "C3'" single 1.432 0.020
IXN N33 C2 single 1.337 0.020
IXN N33 N34 single 1.402 0.020
IXN N34 N35 double 1.404 0.020
IXN N35 C36 single 1.350 0.020
IXN C36 C37 double 1.387 0.020
IXN C37 N33 single 1.337 0.020
IXN C38 C36 single 1.510 0.020
IXN C39 C38 single 1.524 0.020
IXN "C3'" "C4'" single 1.524 0.020
IXN "C4'" "C5'" single 1.524 0.020
IXN "O4'" "C4'" single 1.426 0.020
IXN C40 C39 single 1.524 0.020
IXN C41 C40 single 1.524 0.020
IXN C42 C41 single 1.524 0.020
IXN C43 C42 single 1.524 0.020
IXN C44 C43 single 1.524 0.020
IXN C45 C44 single 1.524 0.020
IXN C46 C45 single 1.524 0.020
IXN C3S C4S single 1.390 0.020
IXN "O5'" S single 1.535 0.020
IXN "C5'" "O5'" single 1.426 0.020
IXN C4S C5S double 1.390 0.020
IXN C6S C1S double 1.390 0.020
IXN C5S C6S single 1.390 0.020
IXN C29 C46 single 1.524 0.020
IXN C30 C29 single 1.524 0.020
IXN C31 C30 single 1.513 0.020
IXN HN6 N6 single 1.010 0.020
IXN HN6A N6 single 1.010 0.020
IXN H8 C8 single 1.083 0.020
IXN "H1'" "C1'" single 1.099 0.020
IXN "H2'" "C2'" single 1.099 0.020
IXN "HO2'" "O2'" single 0.967 0.020
IXN HO2S O2S single 0.967 0.020
IXN "H3'" "C3'" single 1.099 0.020
IXN "HO3'" "O3'" single 0.967 0.020
IXN H37 C37 single 1.083 0.020
IXN H38 C38 single 1.092 0.020
IXN H38A C38 single 1.092 0.020
IXN H39 C39 single 1.092 0.020
IXN H39A C39 single 1.092 0.020
IXN H3S C3S single 1.083 0.020
IXN "H4'" "C4'" single 1.099 0.020
IXN H40 C40 single 1.092 0.020
IXN H40A C40 single 1.092 0.020
IXN H41 C41 single 1.092 0.020
IXN H41A C41 single 1.092 0.020
IXN H42 C42 single 1.092 0.020
IXN H42A C42 single 1.092 0.020
IXN H43 C43 single 1.092 0.020
IXN H43A C43 single 1.092 0.020
IXN H44 C44 single 1.092 0.020
IXN H44A C44 single 1.092 0.020
IXN H45 C45 single 1.092 0.020
IXN H45A C45 single 1.092 0.020
IXN H46 C46 single 1.092 0.020
IXN H46A C46 single 1.092 0.020
IXN H4S C4S single 1.083 0.020
IXN "H5'" "C5'" single 1.092 0.020
IXN "H5'A" "C5'" single 1.092 0.020
IXN H5S C5S single 1.083 0.020
IXN H6S C6S single 1.083 0.020
IXN HNHS NHS single 1.010 0.020
IXN H371 C29 single 1.092 0.020
IXN H381 C29 single 1.092 0.020
IXN H391 C30 single 1.092 0.020
IXN H401 C30 single 1.092 0.020
IXN H411 C31 single 1.059 0.020
IXN H421 C31 single 1.059 0.020
IXN H431 C31 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
IXN O2P S O1P 109.500 3.000
IXN O2P S NHS 109.500 3.000
IXN O2P S "O5'" 109.500 3.000
IXN O1P S NHS 109.500 3.000
IXN O1P S "O5'" 109.500 3.000
IXN NHS S "O5'" 109.500 3.000
IXN S NHS HNHS 120.000 3.000
IXN S NHS C21 120.000 3.000
IXN HNHS NHS C21 120.000 3.000
IXN NHS C21 C1S 120.000 3.000
IXN NHS C21 O9 123.000 3.000
IXN C1S C21 O9 120.500 3.000
IXN C21 C1S C6S 120.000 3.000
IXN C21 C1S C2S 120.000 3.000
IXN C6S C1S C2S 120.000 3.000
IXN C1S C6S H6S 120.000 3.000
IXN C1S C6S C5S 120.000 3.000
IXN H6S C6S C5S 120.000 3.000
IXN C6S C5S H5S 120.000 3.000
IXN C6S C5S C4S 120.000 3.000
IXN H5S C5S C4S 120.000 3.000
IXN C5S C4S H4S 120.000 3.000
IXN C5S C4S C3S 120.000 3.000
IXN H4S C4S C3S 120.000 3.000
IXN C4S C3S H3S 120.000 3.000
IXN C4S C3S C2S 120.000 3.000
IXN H3S C3S C2S 120.000 3.000
IXN C3S C2S O2S 120.000 3.000
IXN C3S C2S C1S 120.000 3.000
IXN O2S C2S C1S 120.000 3.000
IXN C2S O2S HO2S 109.470 3.000
IXN S "O5'" "C5'" 120.000 3.000
IXN "O5'" "C5'" "H5'" 109.470 3.000
IXN "O5'" "C5'" "H5'A" 109.470 3.000
IXN "O5'" "C5'" "C4'" 109.470 3.000
IXN "H5'" "C5'" "H5'A" 107.900 3.000
IXN "H5'" "C5'" "C4'" 109.470 3.000
IXN "H5'A" "C5'" "C4'" 109.470 3.000
IXN "C5'" "C4'" "H4'" 108.340 3.000
IXN "C5'" "C4'" "C3'" 111.000 3.000
IXN "C5'" "C4'" "O4'" 109.470 3.000
IXN "H4'" "C4'" "C3'" 108.340 3.000
IXN "H4'" "C4'" "O4'" 109.470 3.000
IXN "C3'" "C4'" "O4'" 109.470 3.000
IXN "C4'" "C3'" "H3'" 108.340 3.000
IXN "C4'" "C3'" "O3'" 109.470 3.000
IXN "C4'" "C3'" "C2'" 111.000 3.000
IXN "H3'" "C3'" "O3'" 109.470 3.000
IXN "H3'" "C3'" "C2'" 108.340 3.000
IXN "O3'" "C3'" "C2'" 109.470 3.000
IXN "C3'" "O3'" "HO3'" 109.470 3.000
IXN "C3'" "C2'" "H2'" 108.340 3.000
IXN "C3'" "C2'" "O2'" 109.470 3.000
IXN "C3'" "C2'" "C1'" 111.000 3.000
IXN "H2'" "C2'" "O2'" 109.470 3.000
IXN "H2'" "C2'" "C1'" 108.340 3.000
IXN "O2'" "C2'" "C1'" 109.470 3.000
IXN "C2'" "O2'" "HO2'" 109.470 3.000
IXN "C4'" "O4'" "C1'" 111.800 3.000
IXN "O4'" "C1'" "H1'" 109.470 3.000
IXN "O4'" "C1'" N9 109.470 3.000
IXN "O4'" "C1'" "C2'" 109.470 3.000
IXN "H1'" "C1'" N9 109.470 3.000
IXN "H1'" "C1'" "C2'" 108.340 3.000
IXN N9 "C1'" "C2'" 109.470 3.000
IXN "C1'" N9 C8 126.000 3.000
IXN "C1'" N9 C4 126.000 3.000
IXN C8 N9 C4 108.000 3.000
IXN N9 C8 H8 126.000 3.000
IXN N9 C8 N7 108.000 3.000
IXN H8 C8 N7 126.000 3.000
IXN C8 N7 C5 108.000 3.000
IXN N7 C5 C6 132.000 3.000
IXN N7 C5 C4 108.000 3.000
IXN C6 C5 C4 120.000 3.000
IXN C5 C6 N6 120.000 3.000
IXN C5 C6 N1 120.000 3.000
IXN N6 C6 N1 120.000 3.000
IXN C6 N6 HN6A 120.000 3.000
IXN C6 N6 HN6 120.000 3.000
IXN HN6A N6 HN6 120.000 3.000
IXN C6 N1 C2 120.000 3.000
IXN N9 C4 N3 132.000 3.000
IXN N9 C4 C5 108.000 3.000
IXN N3 C4 C5 120.000 3.000
IXN C4 N3 C2 120.000 3.000
IXN N3 C2 N33 120.000 3.000
IXN N3 C2 N1 120.000 3.000
IXN N33 C2 N1 120.000 3.000
IXN C2 N33 C37 108.000 3.000
IXN C2 N33 N34 108.000 3.000
IXN C37 N33 N34 108.000 3.000
IXN N33 C37 H37 126.000 3.000
IXN N33 C37 C36 108.000 3.000
IXN H37 C37 C36 126.000 3.000
IXN C37 C36 N35 108.000 3.000
IXN C37 C36 C38 126.000 3.000
IXN N35 C36 C38 126.000 3.000
IXN C36 N35 N34 108.000 3.000
IXN N35 N34 N33 108.000 3.000
IXN C36 C38 H38 109.470 3.000
IXN C36 C38 H38A 109.470 3.000
IXN C36 C38 C39 109.470 3.000
IXN H38 C38 H38A 107.900 3.000
IXN H38 C38 C39 109.470 3.000
IXN H38A C38 C39 109.470 3.000
IXN C38 C39 H39 109.470 3.000
IXN C38 C39 H39A 109.470 3.000
IXN C38 C39 C40 111.000 3.000
IXN H39 C39 H39A 107.900 3.000
IXN H39 C39 C40 109.470 3.000
IXN H39A C39 C40 109.470 3.000
IXN C39 C40 H40 109.470 3.000
IXN C39 C40 H40A 109.470 3.000
IXN C39 C40 C41 111.000 3.000
IXN H40 C40 H40A 107.900 3.000
IXN H40 C40 C41 109.470 3.000
IXN H40A C40 C41 109.470 3.000
IXN C40 C41 H41 109.470 3.000
IXN C40 C41 H41A 109.470 3.000
IXN C40 C41 C42 111.000 3.000
IXN H41 C41 H41A 107.900 3.000
IXN H41 C41 C42 109.470 3.000
IXN H41A C41 C42 109.470 3.000
IXN C41 C42 H42 109.470 3.000
IXN C41 C42 H42A 109.470 3.000
IXN C41 C42 C43 111.000 3.000
IXN H42 C42 H42A 107.900 3.000
IXN H42 C42 C43 109.470 3.000
IXN H42A C42 C43 109.470 3.000
IXN C42 C43 H43 109.470 3.000
IXN C42 C43 H43A 109.470 3.000
IXN C42 C43 C44 111.000 3.000
IXN H43 C43 H43A 107.900 3.000
IXN H43 C43 C44 109.470 3.000
IXN H43A C43 C44 109.470 3.000
IXN C43 C44 H44 109.470 3.000
IXN C43 C44 H44A 109.470 3.000
IXN C43 C44 C45 111.000 3.000
IXN H44 C44 H44A 107.900 3.000
IXN H44 C44 C45 109.470 3.000
IXN H44A C44 C45 109.470 3.000
IXN C44 C45 H45 109.470 3.000
IXN C44 C45 H45A 109.470 3.000
IXN C44 C45 C46 111.000 3.000
IXN H45 C45 H45A 107.900 3.000
IXN H45 C45 C46 109.470 3.000
IXN H45A C45 C46 109.470 3.000
IXN C45 C46 H46 109.470 3.000
IXN C45 C46 H46A 109.470 3.000
IXN C45 C46 C29 111.000 3.000
IXN H46 C46 H46A 107.900 3.000
IXN H46 C46 C29 109.470 3.000
IXN H46A C46 C29 109.470 3.000
IXN C46 C29 H371 109.470 3.000
IXN C46 C29 H381 109.470 3.000
IXN C46 C29 C30 111.000 3.000
IXN H371 C29 H381 107.900 3.000
IXN H371 C29 C30 109.470 3.000
IXN H381 C29 C30 109.470 3.000
IXN C29 C30 H391 109.470 3.000
IXN C29 C30 H401 109.470 3.000
IXN C29 C30 C31 111.000 3.000
IXN H391 C30 H401 107.900 3.000
IXN H391 C30 C31 109.470 3.000
IXN H401 C30 C31 109.470 3.000
IXN C30 C31 H431 109.470 3.000
IXN C30 C31 H421 109.470 3.000
IXN C30 C31 H411 109.470 3.000
IXN H431 C31 H421 109.470 3.000
IXN H431 C31 H411 109.470 3.000
IXN H421 C31 H411 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
IXN var_1 O2P S NHS C21 178.523 20.000 1
IXN CONST_1 S NHS C21 O9 0.000 0.000 0
IXN var_2 NHS C21 C1S C6S -0.243 20.000 1
IXN CONST_2 C21 C1S C2S C3S 180.000 0.000 0
IXN CONST_3 C21 C1S C6S C5S 180.000 0.000 0
IXN CONST_4 C1S C6S C5S C4S 0.000 0.000 0
IXN CONST_5 C6S C5S C4S C3S 0.000 0.000 0
IXN CONST_6 C5S C4S C3S C2S 0.000 0.000 0
IXN CONST_7 C4S C3S C2S O2S 180.000 0.000 0
IXN var_3 C3S C2S O2S HO2S -89.969 20.000 1
IXN var_4 O2P S "O5'" "C5'" -38.539 20.000 1
IXN var_5 S "O5'" "C5'" "C4'" 179.983 20.000 1
IXN var_6 "O5'" "C5'" "C4'" "O4'" 67.171 20.000 3
IXN var_7 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
IXN var_8 "C4'" "C3'" "O3'" "HO3'" 176.287 20.000 1
IXN var_9 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
IXN var_10 "C3'" "C2'" "O2'" "HO2'" -67.320 20.000 1
IXN var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
IXN var_12 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
IXN var_13 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
IXN var_14 "O4'" "C1'" N9 C4 -160.910 20.000 1
IXN CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
IXN CONST_9 N9 C8 N7 C5 0.000 0.000 0
IXN CONST_10 C8 N7 C5 C6 180.000 0.000 0
IXN CONST_11 N7 C5 C6 N1 180.000 0.000 0
IXN CONST_12 C5 C6 N6 HN6 -179.978 0.000 0
IXN CONST_13 C5 C6 N1 C2 0.000 0.000 0
IXN CONST_14 C6 N1 C2 N3 0.000 0.000 0
IXN CONST_15 "C1'" N9 C4 N3 0.000 0.000 0
IXN CONST_16 N9 C4 C5 N7 0.000 0.000 0
IXN CONST_17 N9 C4 N3 C2 180.000 0.000 0
IXN CONST_18 C4 N3 C2 N33 180.000 0.000 0
IXN var_15 N3 C2 N33 C37 179.667 20.000 1
IXN CONST_19 C2 N33 N34 N35 180.000 0.000 0
IXN CONST_20 C2 N33 C37 C36 180.000 0.000 0
IXN CONST_21 N33 C37 C36 C38 180.000 0.000 0
IXN CONST_22 C37 C36 N35 N34 0.000 0.000 0
IXN CONST_23 C36 N35 N34 N33 0.000 0.000 0
IXN var_16 C37 C36 C38 C39 125.266 20.000 2
IXN var_17 C36 C38 C39 C40 179.979 20.000 3
IXN var_18 C38 C39 C40 C41 -179.971 20.000 3
IXN var_19 C39 C40 C41 C42 -179.971 20.000 3
IXN var_20 C40 C41 C42 C43 180.000 20.000 3
IXN var_21 C41 C42 C43 C44 180.000 20.000 3
IXN var_22 C42 C43 C44 C45 180.000 20.000 3
IXN var_23 C43 C44 C45 C46 180.000 20.000 3
IXN var_24 C44 C45 C46 C29 180.000 20.000 3
IXN var_25 C45 C46 C29 C30 180.000 20.000 3
IXN var_26 C46 C29 C30 C31 180.000 20.000 3
IXN var_27 C29 C30 C31 H411 -179.999 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
IXN chir_01 S O1P O2P "O5'" negativ
IXN chir_02 "C1'" N9 "C2'" "O4'" negativ
IXN chir_03 "C2'" "C1'" "O2'" "C3'" positiv
IXN chir_04 "C3'" "C2'" "O3'" "C4'" positiv
IXN chir_05 "C4'" "C3'" "O4'" "C5'" 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
IXN plan-1 N1 0.020
IXN plan-1 C2 0.020
IXN plan-1 C6 0.020
IXN plan-1 N3 0.020
IXN plan-1 N33 0.020
IXN plan-1 C4 0.020
IXN plan-1 C5 0.020
IXN plan-1 N9 0.020
IXN plan-1 N7 0.020
IXN plan-1 C8 0.020
IXN plan-1 N6 0.020
IXN plan-1 H8 0.020
IXN plan-1 "C1'" 0.020
IXN plan-1 HN6A 0.020
IXN plan-1 HN6 0.020
IXN plan-2 N6 0.020
IXN plan-2 C6 0.020
IXN plan-2 HN6 0.020
IXN plan-2 HN6A 0.020
IXN plan-3 C1S 0.020
IXN plan-3 C21 0.020
IXN plan-3 C2S 0.020
IXN plan-3 C6S 0.020
IXN plan-3 C3S 0.020
IXN plan-3 C4S 0.020
IXN plan-3 C5S 0.020
IXN plan-3 O2S 0.020
IXN plan-3 H3S 0.020
IXN plan-3 H4S 0.020
IXN plan-3 H5S 0.020
IXN plan-3 H6S 0.020
IXN plan-4 C21 0.020
IXN plan-4 O9 0.020
IXN plan-4 C1S 0.020
IXN plan-4 NHS 0.020
IXN plan-4 HNHS 0.020
IXN plan-5 N33 0.020
IXN plan-5 C2 0.020
IXN plan-5 N34 0.020
IXN plan-5 C37 0.020
IXN plan-5 N35 0.020
IXN plan-5 C36 0.020
IXN plan-5 C38 0.020
IXN plan-5 H37 0.020
IXN plan-6 NHS 0.020
IXN plan-6 S 0.020
IXN plan-6 C21 0.020
IXN plan-6 HNHS 0.020
# ------------------------------------------------------
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