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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
ARX ARX '(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-' non-polymer 97 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARX
#
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
ARX "O5'" O O 0.000 0.000 0.000 0.000
ARX "C5'" C C 0.000 -0.640 0.091 -1.026
ARX "C4'" C CH1 0.000 0.064 0.048 -2.358
ARX "H4'" H H 0.000 -0.156 0.957 -2.936
ARX "C3'" C CH1 0.000 -0.360 -1.208 -3.151
ARX "H3'" H H 0.000 -0.711 -1.994 -2.468
ARX "O3'" O OH1 0.000 -1.373 -0.883 -4.103
ARX "HO3'" H H 0.000 -2.153 -0.548 -3.641
ARX "C2'" C CH1 0.000 0.935 -1.653 -3.867
ARX "H2'" H H 0.000 1.228 -2.661 -3.542
ARX "O2'" O OH1 0.000 0.760 -1.616 -5.284
ARX "HO2'" H H 0.000 0.100 -2.273 -5.545
ARX "C1'" C CH1 0.000 1.987 -0.613 -3.423
ARX "H1'" H H 0.000 2.065 0.193 -4.166
ARX "O4'" O O2 0.000 1.488 -0.096 -2.170
ARX N9 N NR5 0.000 3.289 -1.256 -3.228
ARX C8 C CR15 0.000 3.767 -1.770 -2.060
ARX H8 H H 0.000 3.235 -1.768 -1.116
ARX N7 N NRD5 0.000 4.957 -2.264 -2.245
ARX C5 C CR56 0.000 5.316 -2.098 -3.541
ARX C6 C CR6 0.000 6.451 -2.427 -4.301
ARX N6 N NH2 0.000 7.532 -3.067 -3.719
ARX HN6A H H 0.000 7.516 -3.313 -2.734
ARX HN6 H H 0.000 8.353 -3.297 -4.271
ARX N1 N NRD6 0.000 6.466 -2.102 -5.590
ARX C2 C CR16 0.000 5.439 -1.491 -6.153
ARX H2 H H 0.000 5.492 -1.248 -7.207
ARX N3 N NRD6 0.000 4.355 -1.168 -5.481
ARX C4 C CR56 0.000 4.250 -1.449 -4.187
ARX N20 N NH1 0.000 -1.980 0.230 -0.975
ARX HN20 H H 0.000 -2.512 0.306 -1.830
ARX C21 C CH2 0.000 -2.663 0.270 0.320
ARX H21 H H 0.000 -2.287 1.113 0.904
ARX H21A H H 0.000 -2.473 -0.659 0.861
ARX C22 C CH2 0.000 -4.168 0.433 0.098
ARX H22 H H 0.000 -4.543 -0.411 -0.487
ARX H22A H H 0.000 -4.357 1.362 -0.444
ARX C23 C CH2 0.000 -4.882 0.475 1.450
ARX H23 H H 0.000 -4.506 1.319 2.033
ARX H23A H H 0.000 -4.691 -0.454 1.991
ARX C24 C CH2 0.000 -6.387 0.638 1.227
ARX H24 H H 0.000 -6.761 -0.205 0.643
ARX H24A H H 0.000 -6.576 1.567 0.685
ARX C25 C CH2 0.000 -7.101 0.680 2.580
ARX H25 H H 0.000 -6.725 1.524 3.163
ARX H25A H H 0.000 -6.910 -0.249 3.121
ARX C26 C C 0.000 -8.583 0.840 2.360
ARX O28 O O 0.000 -9.025 0.913 1.234
ARX N27 N NH1 0.000 -9.418 0.902 3.417
ARX HN27 H H 0.000 -9.050 0.841 4.356
ARX C29 C CH1 0.000 -10.859 1.057 3.205
ARX H29 H H 0.000 -11.157 0.512 2.298
ARX C37 C CH2 0.000 -11.193 2.541 3.039
ARX H37 H H 0.000 -10.818 3.096 3.902
ARX H37A H H 0.000 -12.276 2.665 2.971
ARX C38 C CH2 0.000 -10.536 3.074 1.765
ARX H38 H H 0.000 -10.910 2.517 0.903
ARX H38A H H 0.000 -9.453 2.949 1.835
ARX C39 C CH2 0.000 -10.870 4.558 1.600
ARX H39 H H 0.000 -10.495 5.113 2.463
ARX H39A H H 0.000 -11.953 4.681 1.532
ARX N40 N NH1 0.000 -10.240 5.068 0.378
ARX HN40 H H 0.000 -9.688 4.451 -0.200
ARX C41 C C 0.000 -10.402 6.385 0.021
ARX N43 N NH2 0.000 -9.811 6.863 -1.125
ARX HN4A H H 0.000 -9.922 7.837 -1.402
ARX HN43 H H 0.000 -9.251 6.252 -1.718
ARX N42 N N 0.000 -11.114 7.181 0.767
ARX HN42 H H 0.000 -11.234 8.104 0.528
ARX C30 C C 0.000 -11.605 0.503 4.391
ARX O35 O O 0.000 -10.993 0.026 5.322
ARX N31 N NH1 0.000 -12.952 0.539 4.416
ARX HN31 H H 0.000 -13.462 0.937 3.640
ARX C32 C CH1 0.000 -13.677 0.000 5.570
ARX H32 H H 0.000 -13.141 -0.874 5.965
ARX C75 C C 0.000 -13.773 1.057 6.640
ARX N76 N NH2 0.000 -14.402 0.784 7.801
ARX HN7A H H 0.000 -14.812 -0.129 7.957
ARX HN76 H H 0.000 -14.470 1.490 8.524
ARX O77 O O 0.000 -13.284 2.151 6.458
ARX C78 C CH2 0.000 -15.084 -0.417 5.138
ARX H78 H H 0.000 -15.585 0.431 4.665
ARX H78A H H 0.000 -15.654 -0.734 6.013
ARX C79 C CH2 0.000 -14.990 -1.575 4.142
ARX H79 H H 0.000 -14.486 -2.421 4.615
ARX H79A H H 0.000 -14.419 -1.256 3.267
ARX C85 C CH2 0.000 -16.397 -1.993 3.711
ARX H85 H H 0.000 -16.899 -1.146 3.240
ARX H85A H H 0.000 -16.966 -2.311 4.587
ARX N77 N NH1 0.000 -16.306 -3.102 2.757
ARX HN77 H H 0.000 -15.403 -3.464 2.489
ARX C86 C C 0.000 -17.451 -3.648 2.227
ARX N93 N NH2 0.000 -17.366 -4.689 1.334
ARX HN9A H H 0.000 -18.206 -5.103 0.934
ARX HN93 H H 0.000 -16.461 -5.064 1.056
ARX N94 N N 0.000 -18.617 -3.180 2.573
ARX HN94 H H 0.000 -19.426 -3.554 2.210
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
ARX "O5'" n/a "C5'" START
ARX "C5'" "O5'" N20 .
ARX "C4'" "C5'" "C3'" .
ARX "H4'" "C4'" . .
ARX "C3'" "C4'" "C2'" .
ARX "H3'" "C3'" . .
ARX "O3'" "C3'" "HO3'" .
ARX "HO3'" "O3'" . .
ARX "C2'" "C3'" "C1'" .
ARX "H2'" "C2'" . .
ARX "O2'" "C2'" "HO2'" .
ARX "HO2'" "O2'" . .
ARX "C1'" "C2'" N9 .
ARX "H1'" "C1'" . .
ARX "O4'" "C1'" . .
ARX N9 "C1'" C8 .
ARX C8 N9 N7 .
ARX H8 C8 . .
ARX N7 C8 C5 .
ARX C5 N7 C6 .
ARX C6 C5 N1 .
ARX N6 C6 HN6 .
ARX HN6A N6 . .
ARX HN6 N6 . .
ARX N1 C6 C2 .
ARX C2 N1 N3 .
ARX H2 C2 . .
ARX N3 C2 C4 .
ARX C4 N3 . .
ARX N20 "C5'" C21 .
ARX HN20 N20 . .
ARX C21 N20 C22 .
ARX H21 C21 . .
ARX H21A C21 . .
ARX C22 C21 C23 .
ARX H22 C22 . .
ARX H22A C22 . .
ARX C23 C22 C24 .
ARX H23 C23 . .
ARX H23A C23 . .
ARX C24 C23 C25 .
ARX H24 C24 . .
ARX H24A C24 . .
ARX C25 C24 C26 .
ARX H25 C25 . .
ARX H25A C25 . .
ARX C26 C25 N27 .
ARX O28 C26 . .
ARX N27 C26 C29 .
ARX HN27 N27 . .
ARX C29 N27 C30 .
ARX H29 C29 . .
ARX C37 C29 C38 .
ARX H37 C37 . .
ARX H37A C37 . .
ARX C38 C37 C39 .
ARX H38 C38 . .
ARX H38A C38 . .
ARX C39 C38 N40 .
ARX H39 C39 . .
ARX H39A C39 . .
ARX N40 C39 C41 .
ARX HN40 N40 . .
ARX C41 N40 N42 .
ARX N43 C41 HN43 .
ARX HN4A N43 . .
ARX HN43 N43 . .
ARX N42 C41 HN42 .
ARX HN42 N42 . .
ARX C30 C29 N31 .
ARX O35 C30 . .
ARX N31 C30 C32 .
ARX HN31 N31 . .
ARX C32 N31 C78 .
ARX H32 C32 . .
ARX C75 C32 O77 .
ARX N76 C75 HN76 .
ARX HN7A N76 . .
ARX HN76 N76 . .
ARX O77 C75 . .
ARX C78 C32 C79 .
ARX H78 C78 . .
ARX H78A C78 . .
ARX C79 C78 C85 .
ARX H79 C79 . .
ARX H79A C79 . .
ARX C85 C79 N77 .
ARX H85 C85 . .
ARX H85A C85 . .
ARX N77 C85 C86 .
ARX HN77 N77 . .
ARX C86 N77 N94 .
ARX N93 C86 HN93 .
ARX HN9A N93 . .
ARX HN93 N93 . .
ARX N94 C86 HN94 .
ARX HN94 N94 . END
ARX C5 C4 . ADD
ARX "C4'" "O4'" . ADD
ARX N9 C4 . 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
ARX C6 C5 double 1.490 0.020
ARX C5 C4 single 1.490 0.020
ARX C5 N7 single 1.350 0.020
ARX O77 C75 double 1.220 0.020
ARX C75 C32 single 1.500 0.020
ARX N76 C75 single 1.332 0.020
ARX HN76 N76 single 1.010 0.020
ARX HN7A N76 single 1.010 0.020
ARX C32 N31 single 1.450 0.020
ARX C78 C32 single 1.524 0.020
ARX H32 C32 single 1.099 0.020
ARX C79 C78 single 1.524 0.020
ARX H78 C78 single 1.092 0.020
ARX H78A C78 single 1.092 0.020
ARX C85 C79 single 1.524 0.020
ARX H79 C79 single 1.092 0.020
ARX H79A C79 single 1.092 0.020
ARX N77 C85 single 1.450 0.020
ARX H85 C85 single 1.092 0.020
ARX H85A C85 single 1.092 0.020
ARX C86 N77 single 1.330 0.020
ARX HN77 N77 single 1.010 0.020
ARX N94 C86 double 1.260 0.020
ARX N93 C86 single 1.332 0.020
ARX HN94 N94 single 0.954 0.020
ARX HN93 N93 single 1.010 0.020
ARX HN9A N93 single 1.010 0.020
ARX N31 C30 single 1.330 0.020
ARX HN31 N31 single 1.010 0.020
ARX C30 C29 single 1.500 0.020
ARX O35 C30 double 1.220 0.020
ARX C29 N27 single 1.450 0.020
ARX C37 C29 single 1.524 0.020
ARX H29 C29 single 1.099 0.020
ARX C38 C37 single 1.524 0.020
ARX H37 C37 single 1.092 0.020
ARX H37A C37 single 1.092 0.020
ARX C39 C38 single 1.524 0.020
ARX H38 C38 single 1.092 0.020
ARX H38A C38 single 1.092 0.020
ARX N40 C39 single 1.450 0.020
ARX H39 C39 single 1.092 0.020
ARX H39A C39 single 1.092 0.020
ARX C41 N40 single 1.330 0.020
ARX HN40 N40 single 1.010 0.020
ARX N42 C41 double 1.260 0.020
ARX N43 C41 single 1.332 0.020
ARX HN42 N42 single 0.954 0.020
ARX HN43 N43 single 1.010 0.020
ARX HN4A N43 single 1.010 0.020
ARX N27 C26 single 1.330 0.020
ARX HN27 N27 single 1.010 0.020
ARX O28 C26 double 1.220 0.020
ARX C26 C25 single 1.510 0.020
ARX C25 C24 single 1.524 0.020
ARX H25 C25 single 1.092 0.020
ARX H25A C25 single 1.092 0.020
ARX C24 C23 single 1.524 0.020
ARX H24 C24 single 1.092 0.020
ARX H24A C24 single 1.092 0.020
ARX C23 C22 single 1.524 0.020
ARX H23 C23 single 1.092 0.020
ARX H23A C23 single 1.092 0.020
ARX C22 C21 single 1.524 0.020
ARX H22 C22 single 1.092 0.020
ARX H22A C22 single 1.092 0.020
ARX C21 N20 single 1.450 0.020
ARX H21 C21 single 1.092 0.020
ARX H21A C21 single 1.092 0.020
ARX N20 "C5'" single 1.330 0.020
ARX HN20 N20 single 1.010 0.020
ARX "C5'" "O5'" double 1.220 0.020
ARX "C4'" "C5'" single 1.500 0.020
ARX "C4'" "O4'" single 1.426 0.020
ARX "C3'" "C4'" single 1.524 0.020
ARX "H4'" "C4'" single 1.099 0.020
ARX "O4'" "C1'" single 1.426 0.020
ARX N9 "C1'" single 1.485 0.020
ARX "C1'" "C2'" single 1.524 0.020
ARX "H1'" "C1'" single 1.099 0.020
ARX "O2'" "C2'" single 1.432 0.020
ARX "C2'" "C3'" single 1.524 0.020
ARX "H2'" "C2'" single 1.099 0.020
ARX "HO2'" "O2'" single 0.967 0.020
ARX "O3'" "C3'" single 1.432 0.020
ARX "H3'" "C3'" single 1.099 0.020
ARX "HO3'" "O3'" single 0.967 0.020
ARX N9 C4 single 1.337 0.020
ARX C8 N9 single 1.337 0.020
ARX C4 N3 double 1.355 0.020
ARX N7 C8 double 1.350 0.020
ARX H8 C8 single 1.083 0.020
ARX N3 C2 single 1.337 0.020
ARX C2 N1 double 1.337 0.020
ARX H2 C2 single 1.083 0.020
ARX N1 C6 single 1.350 0.020
ARX N6 C6 single 1.355 0.020
ARX HN6 N6 single 1.010 0.020
ARX HN6A N6 single 1.010 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
ARX "O5'" "C5'" "C4'" 120.500 3.000
ARX "O5'" "C5'" N20 123.000 3.000
ARX "C4'" "C5'" N20 116.500 3.000
ARX "C5'" "C4'" "H4'" 108.810 3.000
ARX "C5'" "C4'" "C3'" 109.470 3.000
ARX "C5'" "C4'" "O4'" 109.470 3.000
ARX "H4'" "C4'" "C3'" 108.340 3.000
ARX "H4'" "C4'" "O4'" 109.470 3.000
ARX "C3'" "C4'" "O4'" 109.470 3.000
ARX "C4'" "C3'" "H3'" 108.340 3.000
ARX "C4'" "C3'" "O3'" 109.470 3.000
ARX "C4'" "C3'" "C2'" 111.000 3.000
ARX "H3'" "C3'" "O3'" 109.470 3.000
ARX "H3'" "C3'" "C2'" 108.340 3.000
ARX "O3'" "C3'" "C2'" 109.470 3.000
ARX "C3'" "O3'" "HO3'" 109.470 3.000
ARX "C3'" "C2'" "H2'" 108.340 3.000
ARX "C3'" "C2'" "O2'" 109.470 3.000
ARX "C3'" "C2'" "C1'" 111.000 3.000
ARX "H2'" "C2'" "O2'" 109.470 3.000
ARX "H2'" "C2'" "C1'" 108.340 3.000
ARX "O2'" "C2'" "C1'" 109.470 3.000
ARX "C2'" "O2'" "HO2'" 109.470 3.000
ARX "C2'" "C1'" "H1'" 108.340 3.000
ARX "C2'" "C1'" "O4'" 109.470 3.000
ARX "C2'" "C1'" N9 109.470 3.000
ARX "H1'" "C1'" "O4'" 109.470 3.000
ARX "H1'" "C1'" N9 109.470 3.000
ARX "O4'" "C1'" N9 109.470 3.000
ARX "C1'" "O4'" "C4'" 111.800 3.000
ARX "C1'" N9 C8 126.000 3.000
ARX "C1'" N9 C4 126.000 3.000
ARX C8 N9 C4 108.000 3.000
ARX N9 C8 H8 126.000 3.000
ARX N9 C8 N7 108.000 3.000
ARX H8 C8 N7 126.000 3.000
ARX C8 N7 C5 108.000 3.000
ARX N7 C5 C6 132.000 3.000
ARX N7 C5 C4 108.000 3.000
ARX C6 C5 C4 120.000 3.000
ARX C5 C6 N6 120.000 3.000
ARX C5 C6 N1 120.000 3.000
ARX N6 C6 N1 120.000 3.000
ARX C6 N6 HN6A 120.000 3.000
ARX C6 N6 HN6 120.000 3.000
ARX HN6A N6 HN6 120.000 3.000
ARX C6 N1 C2 120.000 3.000
ARX N1 C2 H2 120.000 3.000
ARX N1 C2 N3 120.000 3.000
ARX H2 C2 N3 120.000 3.000
ARX C2 N3 C4 120.000 3.000
ARX N3 C4 C5 120.000 3.000
ARX N3 C4 N9 132.000 3.000
ARX C5 C4 N9 108.000 3.000
ARX "C5'" N20 HN20 120.000 3.000
ARX "C5'" N20 C21 121.500 3.000
ARX HN20 N20 C21 118.500 3.000
ARX N20 C21 H21 109.470 3.000
ARX N20 C21 H21A 109.470 3.000
ARX N20 C21 C22 112.000 3.000
ARX H21 C21 H21A 107.900 3.000
ARX H21 C21 C22 109.470 3.000
ARX H21A C21 C22 109.470 3.000
ARX C21 C22 H22 109.470 3.000
ARX C21 C22 H22A 109.470 3.000
ARX C21 C22 C23 111.000 3.000
ARX H22 C22 H22A 107.900 3.000
ARX H22 C22 C23 109.470 3.000
ARX H22A C22 C23 109.470 3.000
ARX C22 C23 H23 109.470 3.000
ARX C22 C23 H23A 109.470 3.000
ARX C22 C23 C24 111.000 3.000
ARX H23 C23 H23A 107.900 3.000
ARX H23 C23 C24 109.470 3.000
ARX H23A C23 C24 109.470 3.000
ARX C23 C24 H24 109.470 3.000
ARX C23 C24 H24A 109.470 3.000
ARX C23 C24 C25 111.000 3.000
ARX H24 C24 H24A 107.900 3.000
ARX H24 C24 C25 109.470 3.000
ARX H24A C24 C25 109.470 3.000
ARX C24 C25 H25 109.470 3.000
ARX C24 C25 H25A 109.470 3.000
ARX C24 C25 C26 109.470 3.000
ARX H25 C25 H25A 107.900 3.000
ARX H25 C25 C26 109.470 3.000
ARX H25A C25 C26 109.470 3.000
ARX C25 C26 O28 120.500 3.000
ARX C25 C26 N27 116.500 3.000
ARX O28 C26 N27 123.000 3.000
ARX C26 N27 HN27 120.000 3.000
ARX C26 N27 C29 121.500 3.000
ARX HN27 N27 C29 118.500 3.000
ARX N27 C29 H29 108.550 3.000
ARX N27 C29 C37 110.000 3.000
ARX N27 C29 C30 111.600 3.000
ARX H29 C29 C37 108.340 3.000
ARX H29 C29 C30 108.810 3.000
ARX C37 C29 C30 109.470 3.000
ARX C29 C37 H37 109.470 3.000
ARX C29 C37 H37A 109.470 3.000
ARX C29 C37 C38 111.000 3.000
ARX H37 C37 H37A 107.900 3.000
ARX H37 C37 C38 109.470 3.000
ARX H37A C37 C38 109.470 3.000
ARX C37 C38 H38 109.470 3.000
ARX C37 C38 H38A 109.470 3.000
ARX C37 C38 C39 111.000 3.000
ARX H38 C38 H38A 107.900 3.000
ARX H38 C38 C39 109.470 3.000
ARX H38A C38 C39 109.470 3.000
ARX C38 C39 H39 109.470 3.000
ARX C38 C39 H39A 109.470 3.000
ARX C38 C39 N40 112.000 3.000
ARX H39 C39 H39A 107.900 3.000
ARX H39 C39 N40 109.470 3.000
ARX H39A C39 N40 109.470 3.000
ARX C39 N40 HN40 118.500 3.000
ARX C39 N40 C41 121.500 3.000
ARX HN40 N40 C41 120.000 3.000
ARX N40 C41 N43 120.000 3.000
ARX N40 C41 N42 120.000 3.000
ARX N43 C41 N42 120.000 3.000
ARX C41 N43 HN4A 120.000 3.000
ARX C41 N43 HN43 120.000 3.000
ARX HN4A N43 HN43 120.000 3.000
ARX C41 N42 HN42 120.000 3.000
ARX C29 C30 O35 120.500 3.000
ARX C29 C30 N31 116.500 3.000
ARX O35 C30 N31 123.000 3.000
ARX C30 N31 HN31 120.000 3.000
ARX C30 N31 C32 121.500 3.000
ARX HN31 N31 C32 118.500 3.000
ARX N31 C32 H32 108.550 3.000
ARX N31 C32 C75 111.600 3.000
ARX N31 C32 C78 110.000 3.000
ARX H32 C32 C75 108.810 3.000
ARX H32 C32 C78 108.340 3.000
ARX C75 C32 C78 109.470 3.000
ARX C32 C75 N76 120.000 3.000
ARX C32 C75 O77 120.500 3.000
ARX N76 C75 O77 123.000 3.000
ARX C75 N76 HN7A 120.000 3.000
ARX C75 N76 HN76 120.000 3.000
ARX HN7A N76 HN76 120.000 3.000
ARX C32 C78 H78 109.470 3.000
ARX C32 C78 H78A 109.470 3.000
ARX C32 C78 C79 111.000 3.000
ARX H78 C78 H78A 107.900 3.000
ARX H78 C78 C79 109.470 3.000
ARX H78A C78 C79 109.470 3.000
ARX C78 C79 H79 109.470 3.000
ARX C78 C79 H79A 109.470 3.000
ARX C78 C79 C85 111.000 3.000
ARX H79 C79 H79A 107.900 3.000
ARX H79 C79 C85 109.470 3.000
ARX H79A C79 C85 109.470 3.000
ARX C79 C85 H85 109.470 3.000
ARX C79 C85 H85A 109.470 3.000
ARX C79 C85 N77 112.000 3.000
ARX H85 C85 H85A 107.900 3.000
ARX H85 C85 N77 109.470 3.000
ARX H85A C85 N77 109.470 3.000
ARX C85 N77 HN77 118.500 3.000
ARX C85 N77 C86 121.500 3.000
ARX HN77 N77 C86 120.000 3.000
ARX N77 C86 N93 120.000 3.000
ARX N77 C86 N94 120.000 3.000
ARX N93 C86 N94 120.000 3.000
ARX C86 N93 HN9A 120.000 3.000
ARX C86 N93 HN93 120.000 3.000
ARX HN9A N93 HN93 120.000 3.000
ARX C86 N94 HN94 120.000 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
ARX var_1 "O5'" "C5'" "C4'" "C3'" 115.045 20.000 3
ARX var_2 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ARX var_3 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ARX var_4 "C4'" "C3'" "O3'" "HO3'" -61.406 20.000 1
ARX var_5 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ARX var_6 "C3'" "C2'" "O2'" "HO2'" -65.387 20.000 1
ARX var_7 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ARX var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ARX var_9 "C2'" "C1'" N9 C8 -91.896 20.000 1
ARX CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
ARX CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
ARX CONST_3 N9 C8 N7 C5 0.000 0.000 0
ARX CONST_4 C8 N7 C5 C6 180.000 0.000 0
ARX CONST_5 N7 C5 C4 N3 180.000 0.000 0
ARX CONST_6 N7 C5 C6 N1 180.000 0.000 0
ARX CONST_7 C5 C6 N6 HN6 -179.625 0.000 0
ARX CONST_8 C5 C6 N1 C2 0.000 0.000 0
ARX CONST_9 C6 N1 C2 N3 0.000 0.000 0
ARX CONST_10 N1 C2 N3 C4 0.000 0.000 0
ARX CONST_11 C2 N3 C4 C5 0.000 0.000 0
ARX CONST_12 "O5'" "C5'" N20 C21 0.000 0.000 0
ARX var_10 "C5'" N20 C21 C22 -179.995 20.000 3
ARX var_11 N20 C21 C22 C23 -179.998 20.000 3
ARX var_12 C21 C22 C23 C24 180.000 20.000 3
ARX var_13 C22 C23 C24 C25 180.000 20.000 3
ARX var_14 C23 C24 C25 C26 -179.972 20.000 3
ARX var_15 C24 C25 C26 N27 179.997 20.000 3
ARX CONST_13 C25 C26 N27 C29 180.000 0.000 0
ARX var_16 C26 N27 C29 C30 155.000 20.000 3
ARX var_17 N27 C29 C37 C38 64.984 20.000 3
ARX var_18 C29 C37 C38 C39 179.979 20.000 3
ARX var_19 C37 C38 C39 N40 -179.984 20.000 3
ARX var_20 C38 C39 N40 C41 -179.991 20.000 3
ARX CONST_14 C39 N40 C41 N42 0.000 0.000 0
ARX CONST_15 N40 C41 N43 HN43 0.000 0.000 0
ARX CONST_16 N40 C41 N42 HN42 180.000 0.000 0
ARX var_21 N27 C29 C30 N31 179.986 20.000 3
ARX CONST_17 C29 C30 N31 C32 180.000 0.000 0
ARX var_22 C30 N31 C32 C78 -154.986 20.000 3
ARX var_23 N31 C32 C75 O77 -0.029 20.000 3
ARX CONST_18 C32 C75 N76 HN76 180.000 0.000 0
ARX var_24 N31 C32 C78 C79 65.013 20.000 3
ARX var_25 C32 C78 C79 C85 179.935 20.000 3
ARX var_26 C78 C79 C85 N77 179.966 20.000 3
ARX var_27 C79 C85 N77 C86 -179.979 20.000 3
ARX CONST_19 C85 N77 C86 N94 0.000 0.000 0
ARX CONST_20 N77 C86 N93 HN93 0.000 0.000 0
ARX CONST_21 N77 C86 N94 HN94 180.000 0.000 0
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
ARX chir_01 C32 C75 C78 N31 negativ
ARX chir_02 C29 C30 C37 N27 negativ
ARX chir_03 "C4'" "C5'" "O4'" "C3'" negativ
ARX chir_04 "C1'" "O4'" "C2'" N9 positiv
ARX chir_05 "C2'" "C1'" "O2'" "C3'" positiv
ARX chir_06 "C3'" "C4'" "C2'" "O3'" 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
ARX plan-1 C5 0.020
ARX plan-1 C4 0.020
ARX plan-1 N7 0.020
ARX plan-1 C6 0.020
ARX plan-1 N3 0.020
ARX plan-1 C2 0.020
ARX plan-1 N1 0.020
ARX plan-1 N9 0.020
ARX plan-1 C8 0.020
ARX plan-1 H8 0.020
ARX plan-1 H2 0.020
ARX plan-1 N6 0.020
ARX plan-1 "C1'" 0.020
ARX plan-1 HN6A 0.020
ARX plan-1 HN6 0.020
ARX plan-2 C75 0.020
ARX plan-2 O77 0.020
ARX plan-2 N76 0.020
ARX plan-2 C32 0.020
ARX plan-2 HN7A 0.020
ARX plan-2 HN76 0.020
ARX plan-3 N76 0.020
ARX plan-3 C75 0.020
ARX plan-3 HN76 0.020
ARX plan-3 HN7A 0.020
ARX plan-4 N77 0.020
ARX plan-4 C85 0.020
ARX plan-4 C86 0.020
ARX plan-4 HN77 0.020
ARX plan-5 C86 0.020
ARX plan-5 N77 0.020
ARX plan-5 N94 0.020
ARX plan-5 N93 0.020
ARX plan-5 HN94 0.020
ARX plan-5 HN77 0.020
ARX plan-5 HN9A 0.020
ARX plan-5 HN93 0.020
ARX plan-6 N93 0.020
ARX plan-6 C86 0.020
ARX plan-6 HN93 0.020
ARX plan-6 HN9A 0.020
ARX plan-7 N31 0.020
ARX plan-7 C32 0.020
ARX plan-7 C30 0.020
ARX plan-7 HN31 0.020
ARX plan-8 C30 0.020
ARX plan-8 N31 0.020
ARX plan-8 O35 0.020
ARX plan-8 C29 0.020
ARX plan-8 HN31 0.020
ARX plan-9 N40 0.020
ARX plan-9 C39 0.020
ARX plan-9 C41 0.020
ARX plan-9 HN40 0.020
ARX plan-10 C41 0.020
ARX plan-10 N40 0.020
ARX plan-10 N42 0.020
ARX plan-10 N43 0.020
ARX plan-10 HN42 0.020
ARX plan-10 HN40 0.020
ARX plan-10 HN4A 0.020
ARX plan-10 HN43 0.020
ARX plan-11 N43 0.020
ARX plan-11 C41 0.020
ARX plan-11 HN43 0.020
ARX plan-11 HN4A 0.020
ARX plan-12 N27 0.020
ARX plan-12 C29 0.020
ARX plan-12 C26 0.020
ARX plan-12 HN27 0.020
ARX plan-13 C26 0.020
ARX plan-13 N27 0.020
ARX plan-13 O28 0.020
ARX plan-13 C25 0.020
ARX plan-13 HN27 0.020
ARX plan-14 N20 0.020
ARX plan-14 C21 0.020
ARX plan-14 "C5'" 0.020
ARX plan-14 HN20 0.020
ARX plan-15 "C5'" 0.020
ARX plan-15 N20 0.020
ARX plan-15 "O5'" 0.020
ARX plan-15 "C4'" 0.020
ARX plan-15 HN20 0.020
ARX plan-16 N6 0.020
ARX plan-16 C6 0.020
ARX plan-16 HN6 0.020
ARX plan-16 HN6A 0.020
# ------------------------------------------------------
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