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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
VAX VAX '4-EPI-VANCOSAMINYL DERIVATIVE OF VAN' non-polymer 201 111 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VAX
#
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
VAX O80 O OC -0.500 0.000 0.000 0.000
VAX C70 C C 0.000 -1.192 -0.376 -0.040
VAX O71 O OC -0.500 -1.606 -1.460 0.430
VAX C69 C CH1 0.000 -2.049 0.649 -0.724
VAX H69 H H 0.000 -1.643 0.809 -1.733
VAX C72 C CR6 0.000 -2.018 1.987 0.012
VAX C74 C CR16 0.000 -1.581 3.104 -0.730
VAX H74 H H 0.000 -1.304 2.975 -1.769
VAX C77 C CR6 0.000 -1.498 4.372 -0.154
VAX O78 O OH1 0.000 -1.077 5.431 -0.896
VAX HO8 H H 0.000 -0.734 5.115 -1.743
VAX C76 C CR16 0.000 -1.850 4.553 1.177
VAX H76 H H 0.000 -1.782 5.535 1.627
VAX C75 C CR6 0.000 -2.290 3.469 1.933
VAX O79 O OH1 0.000 -2.604 3.694 3.246
VAX HO7 H H 0.000 -3.564 3.656 3.360
VAX C73 C CR6 0.000 -2.387 2.178 1.376
VAX C50 C CR6 0.000 -2.881 1.089 2.236
VAX C48 C CR16 0.000 -4.182 0.593 2.070
VAX H48 H H 0.000 -4.881 1.139 1.448
VAX C52 C CR6 0.000 -2.055 0.481 3.190
VAX O53 O OH1 0.000 -0.817 0.981 3.471
VAX HO3 H H 0.000 -0.873 1.941 3.579
VAX C51 C CR16 0.000 -2.497 -0.639 3.897
VAX H51 H H 0.000 -1.866 -1.081 4.658
VAX C49 C CR16 0.000 -3.751 -1.191 3.625
VAX H49 H H 0.000 -4.066 -2.089 4.143
VAX C47 C CR6 0.000 -4.601 -0.593 2.690
VAX N68 N NH1 0.000 -3.395 0.116 -0.862
VAX HN8 H H 0.000 -4.135 0.592 -0.366
VAX C56 C C 0.000 -3.747 -0.992 -1.618
VAX O57 O O 0.000 -2.981 -1.606 -2.359
VAX C55 C CH1 0.000 -5.248 -1.322 -1.570
VAX H55 H H 0.000 -5.359 -2.403 -1.731
VAX N54 N NH1 0.000 -5.763 -1.015 -0.225
VAX HN5 H H 0.000 -6.223 -0.130 -0.070
VAX C45 C C 0.000 -5.637 -1.903 0.837
VAX O46 O O 0.000 -5.182 -3.044 0.724
VAX C44 C CH1 0.000 -5.865 -1.302 2.234
VAX H44 H H 0.000 -6.023 -2.144 2.922
VAX N43 N NH1 0.000 -7.052 -0.460 2.318
VAX HN3 H H 0.000 -7.000 0.493 1.990
VAX C34 C C 0.000 -8.256 -0.930 2.836
VAX O35 O O 0.000 -8.466 -2.096 3.174
VAX C33 C CH1 0.000 -9.318 0.155 2.986
VAX H33 H H 0.000 -8.866 1.140 2.804
VAX N32 N NH1 0.000 -9.708 0.047 4.395
VAX HN2 H H 0.000 -9.982 -0.860 4.745
VAX C26 C C 0.000 -9.721 1.116 5.275
VAX O27 O O 0.000 -9.293 2.239 4.994
VAX C25 C CH1 0.000 -10.383 0.856 6.633
VAX H25 H H 0.000 -9.653 1.104 7.416
VAX C28 C CH2 0.000 -10.893 -0.556 6.900
VAX H281 H H 0.000 -11.643 -0.793 6.142
VAX H282 H H 0.000 -11.359 -0.566 7.887
VAX C29 C C 0.000 -9.783 -1.583 6.853
VAX N31 N NH2 0.000 -10.244 -2.854 7.118
VAX HN12 H H 0.000 -9.608 -3.650 7.121
VAX HN11 H H 0.000 -11.230 -3.023 7.315
VAX O30 O O 0.000 -8.609 -1.319 6.610
VAX N24 N NH1 0.000 -11.472 1.829 6.711
VAX HN4 H H 0.000 -11.793 2.256 5.854
VAX C12 C C 0.000 -12.088 2.199 7.901
VAX O13 O O 0.000 -11.808 1.738 9.006
VAX C11 C CH1 0.000 -13.199 3.228 7.689
VAX H11 H H 0.000 -12.889 3.910 6.885
VAX N10 N NH1 0.000 -13.298 3.987 8.913
VAX HN0 H H 0.000 -13.132 3.514 9.790
VAX C4 C C 0.000 -13.610 5.338 8.935
VAX O5 O O 0.000 -13.834 6.026 7.942
VAX C3 C CH1 0.000 -13.661 5.895 10.350
VAX H3 H H 0.000 -14.377 5.306 10.940
VAX C6 C CH2 0.000 -12.277 5.804 11.010
VAX H61A H H 0.000 -12.397 6.203 12.019
VAX H62A H H 0.000 -11.625 6.465 10.434
VAX C7 C CH1 0.000 -11.652 4.396 11.082
VAX H7 H H 0.000 -10.648 4.486 11.519
VAX C9 C CH3 0.000 -12.499 3.503 11.995
VAX H93 H H 0.000 -13.473 3.405 11.590
VAX H92 H H 0.000 -12.050 2.546 12.069
VAX H91 H H 0.000 -12.560 3.939 12.959
VAX C8 C CH3 0.000 -11.521 3.746 9.704
VAX H83A H H 0.000 -12.468 3.725 9.230
VAX H82 H H 0.000 -10.843 4.305 9.112
VAX H81A H H 0.000 -11.159 2.756 9.813
VAX N2 N NT2 1.000 -14.112 7.315 10.317
VAX HN21 H H 0.000 -13.438 7.834 9.731
VAX HN22 H H 0.000 -14.069 7.669 11.286
VAX C1 C CH3 0.000 -15.485 7.504 9.780
VAX H13 H H 0.000 -16.174 6.939 10.355
VAX H12 H H 0.000 -15.748 8.529 9.827
VAX H11A H H 0.000 -15.521 7.179 8.772
VAX C58 C CH1 0.000 -6.023 -0.595 -2.697
VAX H58 H H 0.000 -5.701 -1.019 -3.658
VAX O59 O O2 0.000 -5.688 0.794 -2.691
VAX C81 C CH1 0.000 -5.731 1.344 -4.003
VAX H81 H H 0.000 -6.502 0.779 -4.545
VAX C90 C CH2 0.000 -6.182 2.809 -4.027
VAX H901 H H 0.000 -6.992 2.911 -3.302
VAX H902 H H 0.000 -6.564 3.013 -5.029
VAX C87 C CT 0.000 -5.059 3.810 -3.690
VAX N88 N NT3 1.000 -5.516 5.161 -4.183
VAX HN83 H H 0.000 -5.698 5.119 -5.200
VAX HN82 H H 0.000 -6.385 5.436 -3.693
VAX HN81 H H 0.000 -4.782 5.867 -3.997
VAX C89 C CH3 0.000 -4.835 3.980 -2.180
VAX H893 H H 0.000 -5.678 4.453 -1.746
VAX H892 H H 0.000 -4.697 3.030 -1.731
VAX H891 H H 0.000 -3.974 4.575 -2.013
VAX C85 C CH1 0.000 -3.773 3.447 -4.460
VAX H85 H H 0.000 -3.941 3.636 -5.530
VAX O86 O OH1 0.000 -2.696 4.268 -4.019
VAX HO6 H H 0.000 -2.888 5.190 -4.232
VAX C83 C CH1 0.000 -3.430 1.960 -4.275
VAX H83 H H 0.000 -3.247 1.762 -3.209
VAX C84 C CH3 0.000 -2.203 1.546 -5.082
VAX H843 H H 0.000 -1.793 0.659 -4.673
VAX H842 H H 0.000 -2.484 1.372 -6.089
VAX H841 H H 0.000 -1.478 2.318 -5.047
VAX O82 O O2 0.000 -4.516 1.148 -4.725
VAX C60 C CR6 0.000 -7.528 -0.778 -2.582
VAX C62 C CR16 0.000 -8.073 -2.068 -2.457
VAX H62 H H 0.000 -7.444 -2.933 -2.625
VAX C64 C CR6 0.000 -9.414 -2.247 -2.121
VAX CL6 CL CL 0.000 -10.010 -3.844 -1.875
VAX C65 C CR6 0.000 -10.214 -1.125 -1.918
VAX C63 C CR16 0.000 -9.739 0.156 -2.203
VAX H63 H H 0.000 -10.408 1.007 -2.175
VAX C61 C CR16 0.000 -8.396 0.326 -2.524
VAX H61 H H 0.000 -8.016 1.319 -2.732
VAX O66 O O2 0.000 -11.440 -1.292 -1.308
VAX C39 C CR6 0.000 -11.526 -0.749 -0.032
VAX C37 C CR16 0.000 -10.422 -0.664 0.837
VAX H37 H H 0.000 -9.476 -1.100 0.540
VAX C36 C CR6 0.000 -10.525 -0.026 2.076
VAX C41 C CR6 0.000 -12.773 -0.269 0.368
VAX C40 C CR6 0.000 -12.901 0.362 1.606
VAX C38 C CR16 0.000 -11.770 0.521 2.426
VAX H38 H H 0.000 -11.861 1.079 3.349
VAX O22 O O2 0.000 -14.166 0.828 1.922
VAX C21 C CR6 0.000 -14.376 1.227 3.222
VAX C19 C CR6 0.000 -14.484 2.588 3.492
VAX CL2 CL CL 0.000 -14.430 3.767 2.234
VAX C17 C CR16 0.000 -14.582 3.017 4.815
VAX H17 H H 0.000 -14.660 4.076 5.029
VAX C20 C CR16 0.000 -14.458 0.288 4.252
VAX H20 H H 0.000 -14.453 -0.772 4.026
VAX C18 C CR16 0.000 -14.547 0.723 5.575
VAX H18 H H 0.000 -14.590 -0.003 6.377
VAX C16 C CR6 0.000 -14.582 2.094 5.876
VAX C14 C CH1 0.000 -14.560 2.611 7.302
VAX H14 H H 0.000 -15.316 3.405 7.377
VAX O15 O OH1 0.000 -14.921 1.585 8.226
VAX HO5 H H 0.000 -15.728 1.842 8.692
VAX O42 O O2 0.000 -13.862 -0.426 -0.436
VAX "C1'" C CH1 0.000 -13.802 0.169 -1.730
VAX "H1'" H H 0.000 -12.965 -0.265 -2.296
VAX "O5'" O O2 0.000 -13.615 1.577 -1.606
VAX "C5'" C CH1 0.000 -13.523 2.232 -2.873
VAX "H5'" H H 0.000 -12.707 1.781 -3.454
VAX "C6'" C CH2 0.000 -13.198 3.699 -2.609
VAX "H6'1" H H 0.000 -13.997 4.156 -2.022
VAX "H6'2" H H 0.000 -13.093 4.232 -3.557
VAX "O6'" O OH1 0.000 -11.981 3.770 -1.889
VAX "HO6'" H H 0.000 -11.664 2.875 -1.710
VAX "C4'" C CH1 0.000 -14.836 2.071 -3.641
VAX "H4'" H H 0.000 -15.639 2.586 -3.095
VAX "O4'" O OH1 0.000 -14.702 2.655 -4.934
VAX "HO4'" H H 0.000 -13.803 2.509 -5.260
VAX "C3'" C CH1 0.000 -15.200 0.593 -3.790
VAX "H3'" H H 0.000 -14.501 0.123 -4.496
VAX "O3'" O OH1 0.000 -16.527 0.483 -4.307
VAX "HO3'" H H 0.000 -16.921 -0.347 -4.006
VAX "C2'" C CH1 0.000 -15.117 -0.135 -2.449
VAX "H2'" H H 0.000 -15.952 0.193 -1.814
VAX "O2'" O O2 0.000 -15.227 -1.541 -2.668
VAX C1B C CH1 0.000 -15.856 -2.188 -1.568
VAX H1B H H 0.000 -16.555 -1.456 -1.142
VAX O5B O O2 0.000 -14.939 -2.515 -0.523
VAX C5B C CH1 0.000 -14.061 -3.599 -0.833
VAX H5B H H 0.000 -13.492 -3.356 -1.742
VAX C5M C CH3 0.000 -13.097 -3.738 0.342
VAX H5M3 H H 0.000 -12.103 -3.610 0.001
VAX H5M2 H H 0.000 -13.318 -3.000 1.070
VAX H5M1 H H 0.000 -13.201 -4.700 0.773
VAX C4B C CH1 0.000 -14.874 -4.882 -1.072
VAX H4B H H 0.000 -15.428 -5.122 -0.154
VAX O4B O OH1 0.000 -14.009 -5.971 -1.378
VAX HO4A H H 0.000 -14.515 -6.671 -1.812
VAX C3B C CT 0.000 -15.887 -4.680 -2.218
VAX C3M C CH3 0.000 -15.247 -4.742 -3.613
VAX H3M3 H H 0.000 -15.775 -4.105 -4.275
VAX H3M2 H H 0.000 -14.237 -4.428 -3.555
VAX H3M1 H H 0.000 -15.285 -5.737 -3.977
VAX "N3'" N NT3 1.000 -16.860 -5.832 -2.170
VAX HN33 H H 0.000 -17.547 -5.678 -1.411
VAX HN32 H H 0.000 -17.361 -5.903 -3.073
VAX HN31 H H 0.000 -16.349 -6.714 -1.994
VAX C2B C CH2 0.000 -16.704 -3.395 -1.983
VAX "H2'2" H H 0.000 -17.434 -3.615 -1.200
VAX "H2'1" H H 0.000 -17.228 -3.171 -2.914
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
VAX O80 n/a C70 START
VAX C70 O80 C69 .
VAX O71 C70 . .
VAX C69 C70 N68 .
VAX H69 C69 . .
VAX C72 C69 C74 .
VAX C74 C72 C77 .
VAX H74 C74 . .
VAX C77 C74 C76 .
VAX O78 C77 HO8 .
VAX HO8 O78 . .
VAX C76 C77 C75 .
VAX H76 C76 . .
VAX C75 C76 C73 .
VAX O79 C75 HO7 .
VAX HO7 O79 . .
VAX C73 C75 C50 .
VAX C50 C73 C52 .
VAX C48 C50 H48 .
VAX H48 C48 . .
VAX C52 C50 C51 .
VAX O53 C52 HO3 .
VAX HO3 O53 . .
VAX C51 C52 C49 .
VAX H51 C51 . .
VAX C49 C51 C47 .
VAX H49 C49 . .
VAX C47 C49 . .
VAX N68 C69 C56 .
VAX HN8 N68 . .
VAX C56 N68 C55 .
VAX O57 C56 . .
VAX C55 C56 C58 .
VAX H55 C55 . .
VAX N54 C55 C45 .
VAX HN5 N54 . .
VAX C45 N54 C44 .
VAX O46 C45 . .
VAX C44 C45 N43 .
VAX H44 C44 . .
VAX N43 C44 C34 .
VAX HN3 N43 . .
VAX C34 N43 C33 .
VAX O35 C34 . .
VAX C33 C34 N32 .
VAX H33 C33 . .
VAX N32 C33 C26 .
VAX HN2 N32 . .
VAX C26 N32 C25 .
VAX O27 C26 . .
VAX C25 C26 N24 .
VAX H25 C25 . .
VAX C28 C25 C29 .
VAX H281 C28 . .
VAX H282 C28 . .
VAX C29 C28 O30 .
VAX N31 C29 HN11 .
VAX HN12 N31 . .
VAX HN11 N31 . .
VAX O30 C29 . .
VAX N24 C25 C12 .
VAX HN4 N24 . .
VAX C12 N24 C11 .
VAX O13 C12 . .
VAX C11 C12 N10 .
VAX H11 C11 . .
VAX N10 C11 C4 .
VAX HN0 N10 . .
VAX C4 N10 C3 .
VAX O5 C4 . .
VAX C3 C4 N2 .
VAX H3 C3 . .
VAX C6 C3 C7 .
VAX H61A C6 . .
VAX H62A C6 . .
VAX C7 C6 C8 .
VAX H7 C7 . .
VAX C9 C7 H91 .
VAX H93 C9 . .
VAX H92 C9 . .
VAX H91 C9 . .
VAX C8 C7 H81A .
VAX H83A C8 . .
VAX H82 C8 . .
VAX H81A C8 . .
VAX N2 C3 C1 .
VAX HN21 N2 . .
VAX HN22 N2 . .
VAX C1 N2 H11A .
VAX H13 C1 . .
VAX H12 C1 . .
VAX H11A C1 . .
VAX C58 C55 C60 .
VAX H58 C58 . .
VAX O59 C58 C81 .
VAX C81 O59 C90 .
VAX H81 C81 . .
VAX C90 C81 C87 .
VAX H901 C90 . .
VAX H902 C90 . .
VAX C87 C90 C85 .
VAX N88 C87 HN81 .
VAX HN83 N88 . .
VAX HN82 N88 . .
VAX HN81 N88 . .
VAX C89 C87 H891 .
VAX H893 C89 . .
VAX H892 C89 . .
VAX H891 C89 . .
VAX C85 C87 C83 .
VAX H85 C85 . .
VAX O86 C85 HO6 .
VAX HO6 O86 . .
VAX C83 C85 O82 .
VAX H83 C83 . .
VAX C84 C83 H841 .
VAX H843 C84 . .
VAX H842 C84 . .
VAX H841 C84 . .
VAX O82 C83 . .
VAX C60 C58 C62 .
VAX C62 C60 C64 .
VAX H62 C62 . .
VAX C64 C62 C65 .
VAX CL6 C64 . .
VAX C65 C64 O66 .
VAX C63 C65 C61 .
VAX H63 C63 . .
VAX C61 C63 H61 .
VAX H61 C61 . .
VAX O66 C65 C39 .
VAX C39 O66 C41 .
VAX C37 C39 C36 .
VAX H37 C37 . .
VAX C36 C37 . .
VAX C41 C39 O42 .
VAX C40 C41 O22 .
VAX C38 C40 H38 .
VAX H38 C38 . .
VAX O22 C40 C21 .
VAX C21 O22 C20 .
VAX C19 C21 C17 .
VAX CL2 C19 . .
VAX C17 C19 H17 .
VAX H17 C17 . .
VAX C20 C21 C18 .
VAX H20 C20 . .
VAX C18 C20 C16 .
VAX H18 C18 . .
VAX C16 C18 C14 .
VAX C14 C16 O15 .
VAX H14 C14 . .
VAX O15 C14 HO5 .
VAX HO5 O15 . .
VAX O42 C41 "C1'" .
VAX "C1'" O42 "O5'" .
VAX "H1'" "C1'" . .
VAX "O5'" "C1'" "C5'" .
VAX "C5'" "O5'" "C4'" .
VAX "H5'" "C5'" . .
VAX "C6'" "C5'" "O6'" .
VAX "H6'1" "C6'" . .
VAX "H6'2" "C6'" . .
VAX "O6'" "C6'" "HO6'" .
VAX "HO6'" "O6'" . .
VAX "C4'" "C5'" "C3'" .
VAX "H4'" "C4'" . .
VAX "O4'" "C4'" "HO4'" .
VAX "HO4'" "O4'" . .
VAX "C3'" "C4'" "C2'" .
VAX "H3'" "C3'" . .
VAX "O3'" "C3'" "HO3'" .
VAX "HO3'" "O3'" . .
VAX "C2'" "C3'" "O2'" .
VAX "H2'" "C2'" . .
VAX "O2'" "C2'" C1B .
VAX C1B "O2'" O5B .
VAX H1B C1B . .
VAX O5B C1B C5B .
VAX C5B O5B C4B .
VAX H5B C5B . .
VAX C5M C5B H5M1 .
VAX H5M3 C5M . .
VAX H5M2 C5M . .
VAX H5M1 C5M . .
VAX C4B C5B C3B .
VAX H4B C4B . .
VAX O4B C4B HO4A .
VAX HO4A O4B . .
VAX C3B C4B C2B .
VAX C3M C3B H3M1 .
VAX H3M3 C3M . .
VAX H3M2 C3M . .
VAX H3M1 C3M . .
VAX "N3'" C3B HN31 .
VAX HN33 "N3'" . .
VAX HN32 "N3'" . .
VAX HN31 "N3'" . .
VAX C2B C3B "H2'1" .
VAX "H2'2" C2B . .
VAX "H2'1" C2B . END
VAX C11 C14 . ADD
VAX C16 C17 . ADD
VAX C33 C36 . ADD
VAX C36 C38 . ADD
VAX C44 C47 . ADD
VAX C47 C48 . ADD
VAX C60 C61 . ADD
VAX C72 C73 . ADD
VAX C81 O82 . ADD
VAX "C1'" "C2'" . ADD
VAX 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
VAX C1 N2 single 1.472 0.020
VAX H11A C1 single 1.059 0.020
VAX H12 C1 single 1.059 0.020
VAX H13 C1 single 1.059 0.020
VAX N2 C3 single 1.475 0.020
VAX HN21 N2 single 1.033 0.020
VAX HN22 N2 single 1.033 0.020
VAX C6 C3 single 1.524 0.020
VAX C3 C4 single 1.500 0.020
VAX H3 C3 single 1.099 0.020
VAX C7 C6 single 1.524 0.020
VAX H61A C6 single 1.092 0.020
VAX H62A C6 single 1.092 0.020
VAX C8 C7 single 1.524 0.020
VAX C9 C7 single 1.524 0.020
VAX H7 C7 single 1.099 0.020
VAX H81A C8 single 1.059 0.020
VAX H82 C8 single 1.059 0.020
VAX H83A C8 single 1.059 0.020
VAX H91 C9 single 1.059 0.020
VAX H92 C9 single 1.059 0.020
VAX H93 C9 single 1.059 0.020
VAX O5 C4 double 1.220 0.020
VAX C4 N10 single 1.330 0.020
VAX N10 C11 single 1.450 0.020
VAX HN0 N10 single 1.010 0.020
VAX C11 C14 single 1.524 0.020
VAX C11 C12 single 1.500 0.020
VAX H11 C11 single 1.099 0.020
VAX O15 C14 single 1.432 0.020
VAX C14 C16 single 1.480 0.020
VAX H14 C14 single 1.099 0.020
VAX HO5 O15 single 0.967 0.020
VAX C16 C17 double 1.390 0.020
VAX C16 C18 single 1.390 0.020
VAX C17 C19 single 1.390 0.020
VAX H17 C17 single 1.083 0.020
VAX CL2 C19 single 1.795 0.020
VAX C19 C21 double 1.487 0.020
VAX C21 O22 single 1.370 0.020
VAX C20 C21 single 1.390 0.020
VAX O22 C40 single 1.370 0.020
VAX C18 C20 double 1.390 0.020
VAX H20 C20 single 1.083 0.020
VAX H18 C18 single 1.083 0.020
VAX O13 C12 double 1.220 0.020
VAX C12 N24 single 1.330 0.020
VAX N24 C25 single 1.450 0.020
VAX HN4 N24 single 1.010 0.020
VAX C28 C25 single 1.524 0.020
VAX C25 C26 single 1.500 0.020
VAX H25 C25 single 1.099 0.020
VAX C29 C28 single 1.510 0.020
VAX H281 C28 single 1.092 0.020
VAX H282 C28 single 1.092 0.020
VAX O30 C29 double 1.220 0.020
VAX N31 C29 single 1.332 0.020
VAX HN11 N31 single 1.010 0.020
VAX HN12 N31 single 1.010 0.020
VAX O27 C26 double 1.220 0.020
VAX C26 N32 single 1.330 0.020
VAX N32 C33 single 1.450 0.020
VAX HN2 N32 single 1.010 0.020
VAX C33 C36 single 1.480 0.020
VAX C33 C34 single 1.500 0.020
VAX H33 C33 single 1.099 0.020
VAX C36 C38 double 1.390 0.020
VAX C36 C37 single 1.390 0.020
VAX C38 C40 single 1.390 0.020
VAX H38 C38 single 1.083 0.020
VAX C40 C41 double 1.487 0.020
VAX O42 C41 single 1.370 0.020
VAX C41 C39 single 1.487 0.020
VAX "C1'" O42 single 1.426 0.020
VAX C37 C39 double 1.390 0.020
VAX C39 O66 single 1.370 0.020
VAX H37 C37 single 1.083 0.020
VAX O35 C34 double 1.220 0.020
VAX C34 N43 single 1.330 0.020
VAX N43 C44 single 1.450 0.020
VAX HN3 N43 single 1.010 0.020
VAX C44 C47 single 1.480 0.020
VAX C44 C45 single 1.500 0.020
VAX H44 C44 single 1.099 0.020
VAX C47 C48 double 1.390 0.020
VAX C47 C49 single 1.390 0.020
VAX C48 C50 single 1.390 0.020
VAX H48 C48 single 1.083 0.020
VAX C52 C50 double 1.487 0.020
VAX C50 C73 single 1.487 0.020
VAX O53 C52 single 1.362 0.020
VAX C51 C52 single 1.390 0.020
VAX HO3 O53 single 0.967 0.020
VAX C49 C51 double 1.390 0.020
VAX H51 C51 single 1.083 0.020
VAX H49 C49 single 1.083 0.020
VAX O46 C45 double 1.220 0.020
VAX C45 N54 single 1.330 0.020
VAX N54 C55 single 1.450 0.020
VAX HN5 N54 single 1.010 0.020
VAX C58 C55 single 1.524 0.020
VAX C55 C56 single 1.500 0.020
VAX H55 C55 single 1.099 0.020
VAX O59 C58 single 1.426 0.020
VAX C60 C58 single 1.480 0.020
VAX H58 C58 single 1.099 0.020
VAX C81 O59 single 1.426 0.020
VAX C60 C61 double 1.390 0.020
VAX C62 C60 single 1.390 0.020
VAX C61 C63 single 1.390 0.020
VAX H61 C61 single 1.083 0.020
VAX C63 C65 double 1.390 0.020
VAX H63 C63 single 1.083 0.020
VAX O66 C65 single 1.370 0.020
VAX C65 C64 single 1.487 0.020
VAX CL6 C64 single 1.795 0.020
VAX C64 C62 double 1.390 0.020
VAX H62 C62 single 1.083 0.020
VAX O57 C56 double 1.220 0.020
VAX C56 N68 single 1.330 0.020
VAX N68 C69 single 1.450 0.020
VAX HN8 N68 single 1.010 0.020
VAX C72 C69 single 1.480 0.020
VAX C69 C70 single 1.500 0.020
VAX H69 C69 single 1.099 0.020
VAX C72 C73 double 1.487 0.020
VAX C74 C72 single 1.390 0.020
VAX C73 C75 single 1.487 0.020
VAX O79 C75 single 1.362 0.020
VAX C75 C76 double 1.390 0.020
VAX HO7 O79 single 0.967 0.020
VAX C76 C77 single 1.390 0.020
VAX H76 C76 single 1.083 0.020
VAX O78 C77 single 1.362 0.020
VAX C77 C74 double 1.390 0.020
VAX HO8 O78 single 0.967 0.020
VAX H74 C74 single 1.083 0.020
VAX O71 C70 deloc 1.250 0.020
VAX C70 O80 deloc 1.250 0.020
VAX C81 O82 single 1.426 0.020
VAX C90 C81 single 1.524 0.020
VAX H81 C81 single 1.099 0.020
VAX O82 C83 single 1.426 0.020
VAX C84 C83 single 1.524 0.020
VAX C83 C85 single 1.524 0.020
VAX H83 C83 single 1.099 0.020
VAX H841 C84 single 1.059 0.020
VAX H842 C84 single 1.059 0.020
VAX H843 C84 single 1.059 0.020
VAX O86 C85 single 1.432 0.020
VAX C85 C87 single 1.524 0.020
VAX H85 C85 single 1.099 0.020
VAX HO6 O86 single 0.967 0.020
VAX N88 C87 single 1.488 0.020
VAX C89 C87 single 1.524 0.020
VAX C87 C90 single 1.524 0.020
VAX HN81 N88 single 1.033 0.020
VAX HN82 N88 single 1.033 0.020
VAX HN83 N88 single 1.033 0.020
VAX H891 C89 single 1.059 0.020
VAX H892 C89 single 1.059 0.020
VAX H893 C89 single 1.059 0.020
VAX H901 C90 single 1.092 0.020
VAX H902 C90 single 1.092 0.020
VAX "C1'" "C2'" single 1.524 0.020
VAX "O5'" "C1'" single 1.426 0.020
VAX "H1'" "C1'" single 1.099 0.020
VAX "O2'" "C2'" single 1.426 0.020
VAX "C2'" "C3'" single 1.524 0.020
VAX "H2'" "C2'" single 1.099 0.020
VAX C1B "O2'" single 1.426 0.020
VAX "O3'" "C3'" single 1.432 0.020
VAX "C3'" "C4'" single 1.524 0.020
VAX "H3'" "C3'" single 1.099 0.020
VAX "HO3'" "O3'" single 0.967 0.020
VAX "O4'" "C4'" single 1.432 0.020
VAX "C4'" "C5'" single 1.524 0.020
VAX "H4'" "C4'" single 1.099 0.020
VAX "HO4'" "O4'" single 0.967 0.020
VAX "C5'" "O5'" single 1.426 0.020
VAX "C6'" "C5'" single 1.524 0.020
VAX "H5'" "C5'" single 1.099 0.020
VAX "O6'" "C6'" single 1.432 0.020
VAX "H6'1" "C6'" single 1.092 0.020
VAX "H6'2" "C6'" single 1.092 0.020
VAX "HO6'" "O6'" single 0.967 0.020
VAX C1B C2B single 1.524 0.020
VAX O5B C1B single 1.426 0.020
VAX H1B C1B single 1.099 0.020
VAX C2B C3B single 1.524 0.020
VAX "H2'1" C2B single 1.092 0.020
VAX "H2'2" C2B single 1.092 0.020
VAX "N3'" C3B single 1.488 0.020
VAX C3M C3B single 1.524 0.020
VAX C3B C4B single 1.524 0.020
VAX HN31 "N3'" single 1.033 0.020
VAX HN32 "N3'" single 1.033 0.020
VAX HN33 "N3'" single 1.033 0.020
VAX H3M1 C3M single 1.059 0.020
VAX H3M2 C3M single 1.059 0.020
VAX H3M3 C3M single 1.059 0.020
VAX O4B C4B single 1.432 0.020
VAX C4B C5B single 1.524 0.020
VAX H4B C4B single 1.099 0.020
VAX HO4A O4B single 0.967 0.020
VAX C5B O5B single 1.426 0.020
VAX C5M C5B single 1.524 0.020
VAX H5B C5B single 1.099 0.020
VAX H5M1 C5M single 1.059 0.020
VAX H5M2 C5M single 1.059 0.020
VAX H5M3 C5M 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
VAX O80 C70 O71 123.000 3.000
VAX O80 C70 C69 118.500 3.000
VAX O71 C70 C69 118.500 3.000
VAX C70 C69 H69 108.810 3.000
VAX C70 C69 C72 109.500 3.000
VAX C70 C69 N68 111.600 3.000
VAX H69 C69 C72 109.470 3.000
VAX H69 C69 N68 108.550 3.000
VAX C72 C69 N68 109.470 3.000
VAX C69 C72 C74 120.000 3.000
VAX C69 C72 C73 120.000 3.000
VAX C74 C72 C73 120.000 3.000
VAX C72 C74 H74 120.000 3.000
VAX C72 C74 C77 120.000 3.000
VAX H74 C74 C77 120.000 3.000
VAX C74 C77 O78 120.000 3.000
VAX C74 C77 C76 120.000 3.000
VAX O78 C77 C76 120.000 3.000
VAX C77 O78 HO8 109.470 3.000
VAX C77 C76 H76 120.000 3.000
VAX C77 C76 C75 120.000 3.000
VAX H76 C76 C75 120.000 3.000
VAX C76 C75 O79 120.000 3.000
VAX C76 C75 C73 120.000 3.000
VAX O79 C75 C73 120.000 3.000
VAX C75 O79 HO7 109.470 3.000
VAX C75 C73 C50 120.000 3.000
VAX C75 C73 C72 120.000 3.000
VAX C50 C73 C72 120.000 3.000
VAX C73 C50 C48 120.000 3.000
VAX C73 C50 C52 120.000 3.000
VAX C48 C50 C52 120.000 3.000
VAX C50 C48 H48 120.000 3.000
VAX C50 C48 C47 120.000 3.000
VAX H48 C48 C47 120.000 3.000
VAX C50 C52 O53 120.000 3.000
VAX C50 C52 C51 120.000 3.000
VAX O53 C52 C51 120.000 3.000
VAX C52 O53 HO3 109.470 3.000
VAX C52 C51 H51 120.000 3.000
VAX C52 C51 C49 120.000 3.000
VAX H51 C51 C49 120.000 3.000
VAX C51 C49 H49 120.000 3.000
VAX C51 C49 C47 120.000 3.000
VAX H49 C49 C47 120.000 3.000
VAX C49 C47 C44 120.000 3.000
VAX C49 C47 C48 120.000 3.000
VAX C44 C47 C48 120.000 3.000
VAX C69 N68 HN8 118.500 3.000
VAX C69 N68 C56 121.500 3.000
VAX HN8 N68 C56 120.000 3.000
VAX N68 C56 O57 123.000 3.000
VAX N68 C56 C55 116.500 3.000
VAX O57 C56 C55 120.500 3.000
VAX C56 C55 H55 108.810 3.000
VAX C56 C55 N54 111.600 3.000
VAX C56 C55 C58 109.470 3.000
VAX H55 C55 N54 108.550 3.000
VAX H55 C55 C58 108.340 3.000
VAX N54 C55 C58 110.000 3.000
VAX C55 N54 HN5 118.500 3.000
VAX C55 N54 C45 121.500 3.000
VAX HN5 N54 C45 120.000 3.000
VAX N54 C45 O46 123.000 3.000
VAX N54 C45 C44 116.500 3.000
VAX O46 C45 C44 120.500 3.000
VAX C45 C44 H44 108.810 3.000
VAX C45 C44 N43 111.600 3.000
VAX C45 C44 C47 109.500 3.000
VAX H44 C44 N43 108.550 3.000
VAX H44 C44 C47 109.470 3.000
VAX N43 C44 C47 109.470 3.000
VAX C44 N43 HN3 118.500 3.000
VAX C44 N43 C34 121.500 3.000
VAX HN3 N43 C34 120.000 3.000
VAX N43 C34 O35 123.000 3.000
VAX N43 C34 C33 116.500 3.000
VAX O35 C34 C33 120.500 3.000
VAX C34 C33 H33 108.810 3.000
VAX C34 C33 N32 111.600 3.000
VAX C34 C33 C36 109.500 3.000
VAX H33 C33 N32 108.550 3.000
VAX H33 C33 C36 109.470 3.000
VAX N32 C33 C36 109.470 3.000
VAX C33 N32 HN2 118.500 3.000
VAX C33 N32 C26 121.500 3.000
VAX HN2 N32 C26 120.000 3.000
VAX N32 C26 O27 123.000 3.000
VAX N32 C26 C25 116.500 3.000
VAX O27 C26 C25 120.500 3.000
VAX C26 C25 H25 108.810 3.000
VAX C26 C25 C28 109.470 3.000
VAX C26 C25 N24 111.600 3.000
VAX H25 C25 C28 108.340 3.000
VAX H25 C25 N24 108.550 3.000
VAX C28 C25 N24 110.000 3.000
VAX C25 C28 H281 109.470 3.000
VAX C25 C28 H282 109.470 3.000
VAX C25 C28 C29 109.470 3.000
VAX H281 C28 H282 107.900 3.000
VAX H281 C28 C29 109.470 3.000
VAX H282 C28 C29 109.470 3.000
VAX C28 C29 N31 116.500 3.000
VAX C28 C29 O30 120.500 3.000
VAX N31 C29 O30 123.000 3.000
VAX C29 N31 HN12 120.000 3.000
VAX C29 N31 HN11 120.000 3.000
VAX HN12 N31 HN11 120.000 3.000
VAX C25 N24 HN4 118.500 3.000
VAX C25 N24 C12 121.500 3.000
VAX HN4 N24 C12 120.000 3.000
VAX N24 C12 O13 123.000 3.000
VAX N24 C12 C11 116.500 3.000
VAX O13 C12 C11 120.500 3.000
VAX C12 C11 H11 108.810 3.000
VAX C12 C11 N10 111.600 3.000
VAX C12 C11 C14 109.470 3.000
VAX H11 C11 N10 108.550 3.000
VAX H11 C11 C14 108.340 3.000
VAX N10 C11 C14 110.000 3.000
VAX C11 N10 HN0 118.500 3.000
VAX C11 N10 C4 121.500 3.000
VAX HN0 N10 C4 120.000 3.000
VAX N10 C4 O5 123.000 3.000
VAX N10 C4 C3 116.500 3.000
VAX O5 C4 C3 120.500 3.000
VAX C4 C3 H3 108.810 3.000
VAX C4 C3 C6 109.470 3.000
VAX C4 C3 N2 109.500 3.000
VAX H3 C3 C6 108.340 3.000
VAX H3 C3 N2 109.500 3.000
VAX C6 C3 N2 109.500 3.000
VAX C3 C6 H61A 109.470 3.000
VAX C3 C6 H62A 109.470 3.000
VAX C3 C6 C7 111.000 3.000
VAX H61A C6 H62A 107.900 3.000
VAX H61A C6 C7 109.470 3.000
VAX H62A C6 C7 109.470 3.000
VAX C6 C7 H7 108.340 3.000
VAX C6 C7 C9 111.000 3.000
VAX C6 C7 C8 111.000 3.000
VAX H7 C7 C9 108.340 3.000
VAX H7 C7 C8 108.340 3.000
VAX C9 C7 C8 111.000 3.000
VAX C7 C9 H93 109.470 3.000
VAX C7 C9 H92 109.470 3.000
VAX C7 C9 H91 109.470 3.000
VAX H93 C9 H92 109.470 3.000
VAX H93 C9 H91 109.470 3.000
VAX H92 C9 H91 109.470 3.000
VAX C7 C8 H83A 109.470 3.000
VAX C7 C8 H82 109.470 3.000
VAX C7 C8 H81A 109.470 3.000
VAX H83A C8 H82 109.470 3.000
VAX H83A C8 H81A 109.470 3.000
VAX H82 C8 H81A 109.470 3.000
VAX C3 N2 HN21 109.500 3.000
VAX C3 N2 HN22 109.500 3.000
VAX C3 N2 C1 109.500 3.000
VAX HN21 N2 HN22 109.500 3.000
VAX HN21 N2 C1 109.500 3.000
VAX HN22 N2 C1 109.500 3.000
VAX N2 C1 H13 109.500 3.000
VAX N2 C1 H12 109.500 3.000
VAX N2 C1 H11A 109.500 3.000
VAX H13 C1 H12 109.470 3.000
VAX H13 C1 H11A 109.470 3.000
VAX H12 C1 H11A 109.470 3.000
VAX C55 C58 H58 108.340 3.000
VAX C55 C58 O59 109.470 3.000
VAX C55 C58 C60 109.470 3.000
VAX H58 C58 O59 109.470 3.000
VAX H58 C58 C60 109.470 3.000
VAX O59 C58 C60 109.470 3.000
VAX C58 O59 C81 111.800 3.000
VAX O59 C81 H81 109.470 3.000
VAX O59 C81 C90 109.470 3.000
VAX O59 C81 O82 109.470 3.000
VAX H81 C81 C90 108.340 3.000
VAX H81 C81 O82 109.470 3.000
VAX C90 C81 O82 109.470 3.000
VAX C81 C90 H901 109.470 3.000
VAX C81 C90 H902 109.470 3.000
VAX C81 C90 C87 111.000 3.000
VAX H901 C90 H902 107.900 3.000
VAX H901 C90 C87 109.470 3.000
VAX H902 C90 C87 109.470 3.000
VAX C90 C87 N88 110.000 3.000
VAX C90 C87 C89 111.000 3.000
VAX C90 C87 C85 111.000 3.000
VAX N88 C87 C89 110.000 3.000
VAX N88 C87 C85 110.000 3.000
VAX C89 C87 C85 111.000 3.000
VAX C87 N88 HN83 109.470 3.000
VAX C87 N88 HN82 109.470 3.000
VAX C87 N88 HN81 109.470 3.000
VAX HN83 N88 HN82 109.470 3.000
VAX HN83 N88 HN81 109.470 3.000
VAX HN82 N88 HN81 109.470 3.000
VAX C87 C89 H893 109.470 3.000
VAX C87 C89 H892 109.470 3.000
VAX C87 C89 H891 109.470 3.000
VAX H893 C89 H892 109.470 3.000
VAX H893 C89 H891 109.470 3.000
VAX H892 C89 H891 109.470 3.000
VAX C87 C85 H85 108.340 3.000
VAX C87 C85 O86 109.470 3.000
VAX C87 C85 C83 111.000 3.000
VAX H85 C85 O86 109.470 3.000
VAX H85 C85 C83 108.340 3.000
VAX O86 C85 C83 109.470 3.000
VAX C85 O86 HO6 109.470 3.000
VAX C85 C83 H83 108.340 3.000
VAX C85 C83 C84 111.000 3.000
VAX C85 C83 O82 109.470 3.000
VAX H83 C83 C84 108.340 3.000
VAX H83 C83 O82 109.470 3.000
VAX C84 C83 O82 109.470 3.000
VAX C83 C84 H843 109.470 3.000
VAX C83 C84 H842 109.470 3.000
VAX C83 C84 H841 109.470 3.000
VAX H843 C84 H842 109.470 3.000
VAX H843 C84 H841 109.470 3.000
VAX H842 C84 H841 109.470 3.000
VAX C83 O82 C81 111.800 3.000
VAX C58 C60 C62 120.000 3.000
VAX C58 C60 C61 120.000 3.000
VAX C62 C60 C61 120.000 3.000
VAX C60 C62 H62 120.000 3.000
VAX C60 C62 C64 120.000 3.000
VAX H62 C62 C64 120.000 3.000
VAX C62 C64 CL6 120.000 3.000
VAX C62 C64 C65 120.000 3.000
VAX CL6 C64 C65 120.000 3.000
VAX C64 C65 C63 120.000 3.000
VAX C64 C65 O66 120.000 3.000
VAX C63 C65 O66 120.000 3.000
VAX C65 C63 H63 120.000 3.000
VAX C65 C63 C61 120.000 3.000
VAX H63 C63 C61 120.000 3.000
VAX C63 C61 H61 120.000 3.000
VAX C63 C61 C60 120.000 3.000
VAX H61 C61 C60 120.000 3.000
VAX C65 O66 C39 120.000 3.000
VAX O66 C39 C37 120.000 3.000
VAX O66 C39 C41 120.000 3.000
VAX C37 C39 C41 120.000 3.000
VAX C39 C37 H37 120.000 3.000
VAX C39 C37 C36 120.000 3.000
VAX H37 C37 C36 120.000 3.000
VAX C37 C36 C33 120.000 3.000
VAX C37 C36 C38 120.000 3.000
VAX C33 C36 C38 120.000 3.000
VAX C39 C41 C40 120.000 3.000
VAX C39 C41 O42 120.000 3.000
VAX C40 C41 O42 120.000 3.000
VAX C41 C40 C38 120.000 3.000
VAX C41 C40 O22 120.000 3.000
VAX C38 C40 O22 120.000 3.000
VAX C40 C38 H38 120.000 3.000
VAX C40 C38 C36 120.000 3.000
VAX H38 C38 C36 120.000 3.000
VAX C40 O22 C21 120.000 3.000
VAX O22 C21 C19 120.000 3.000
VAX O22 C21 C20 120.000 3.000
VAX C19 C21 C20 120.000 3.000
VAX C21 C19 CL2 120.000 3.000
VAX C21 C19 C17 120.000 3.000
VAX CL2 C19 C17 120.000 3.000
VAX C19 C17 H17 120.000 3.000
VAX C19 C17 C16 120.000 3.000
VAX H17 C17 C16 120.000 3.000
VAX C21 C20 H20 120.000 3.000
VAX C21 C20 C18 120.000 3.000
VAX H20 C20 C18 120.000 3.000
VAX C20 C18 H18 120.000 3.000
VAX C20 C18 C16 120.000 3.000
VAX H18 C18 C16 120.000 3.000
VAX C18 C16 C14 120.000 3.000
VAX C18 C16 C17 120.000 3.000
VAX C14 C16 C17 120.000 3.000
VAX C16 C14 H14 109.470 3.000
VAX C16 C14 O15 109.470 3.000
VAX C16 C14 C11 109.470 3.000
VAX H14 C14 O15 109.470 3.000
VAX H14 C14 C11 108.340 3.000
VAX O15 C14 C11 109.470 3.000
VAX C14 O15 HO5 109.470 3.000
VAX C41 O42 "C1'" 120.000 3.000
VAX O42 "C1'" "H1'" 109.470 3.000
VAX O42 "C1'" "O5'" 109.470 3.000
VAX O42 "C1'" "C2'" 109.470 3.000
VAX "H1'" "C1'" "O5'" 109.470 3.000
VAX "H1'" "C1'" "C2'" 108.340 3.000
VAX "O5'" "C1'" "C2'" 109.470 3.000
VAX "C1'" "O5'" "C5'" 111.800 3.000
VAX "O5'" "C5'" "H5'" 109.470 3.000
VAX "O5'" "C5'" "C6'" 109.470 3.000
VAX "O5'" "C5'" "C4'" 109.470 3.000
VAX "H5'" "C5'" "C6'" 108.340 3.000
VAX "H5'" "C5'" "C4'" 108.340 3.000
VAX "C6'" "C5'" "C4'" 111.000 3.000
VAX "C5'" "C6'" "H6'1" 109.470 3.000
VAX "C5'" "C6'" "H6'2" 109.470 3.000
VAX "C5'" "C6'" "O6'" 109.470 3.000
VAX "H6'1" "C6'" "H6'2" 107.900 3.000
VAX "H6'1" "C6'" "O6'" 109.470 3.000
VAX "H6'2" "C6'" "O6'" 109.470 3.000
VAX "C6'" "O6'" "HO6'" 109.470 3.000
VAX "C5'" "C4'" "H4'" 108.340 3.000
VAX "C5'" "C4'" "O4'" 109.470 3.000
VAX "C5'" "C4'" "C3'" 111.000 3.000
VAX "H4'" "C4'" "O4'" 109.470 3.000
VAX "H4'" "C4'" "C3'" 108.340 3.000
VAX "O4'" "C4'" "C3'" 109.470 3.000
VAX "C4'" "O4'" "HO4'" 109.470 3.000
VAX "C4'" "C3'" "H3'" 108.340 3.000
VAX "C4'" "C3'" "O3'" 109.470 3.000
VAX "C4'" "C3'" "C2'" 111.000 3.000
VAX "H3'" "C3'" "O3'" 109.470 3.000
VAX "H3'" "C3'" "C2'" 108.340 3.000
VAX "O3'" "C3'" "C2'" 109.470 3.000
VAX "C3'" "O3'" "HO3'" 109.470 3.000
VAX "C3'" "C2'" "H2'" 108.340 3.000
VAX "C3'" "C2'" "O2'" 109.470 3.000
VAX "C3'" "C2'" "C1'" 111.000 3.000
VAX "H2'" "C2'" "O2'" 109.470 3.000
VAX "H2'" "C2'" "C1'" 108.340 3.000
VAX "O2'" "C2'" "C1'" 109.470 3.000
VAX "C2'" "O2'" C1B 111.800 3.000
VAX "O2'" C1B H1B 109.470 3.000
VAX "O2'" C1B O5B 109.470 3.000
VAX "O2'" C1B C2B 109.470 3.000
VAX H1B C1B O5B 109.470 3.000
VAX H1B C1B C2B 108.340 3.000
VAX O5B C1B C2B 109.470 3.000
VAX C1B O5B C5B 111.800 3.000
VAX O5B C5B H5B 109.470 3.000
VAX O5B C5B C5M 109.470 3.000
VAX O5B C5B C4B 109.470 3.000
VAX H5B C5B C5M 108.340 3.000
VAX H5B C5B C4B 108.340 3.000
VAX C5M C5B C4B 111.000 3.000
VAX C5B C5M H5M3 109.470 3.000
VAX C5B C5M H5M2 109.470 3.000
VAX C5B C5M H5M1 109.470 3.000
VAX H5M3 C5M H5M2 109.470 3.000
VAX H5M3 C5M H5M1 109.470 3.000
VAX H5M2 C5M H5M1 109.470 3.000
VAX C5B C4B H4B 108.340 3.000
VAX C5B C4B O4B 109.470 3.000
VAX C5B C4B C3B 111.000 3.000
VAX H4B C4B O4B 109.470 3.000
VAX H4B C4B C3B 108.340 3.000
VAX O4B C4B C3B 109.470 3.000
VAX C4B O4B HO4A 109.470 3.000
VAX C4B C3B C3M 111.000 3.000
VAX C4B C3B "N3'" 110.000 3.000
VAX C4B C3B C2B 111.000 3.000
VAX C3M C3B "N3'" 110.000 3.000
VAX C3M C3B C2B 111.000 3.000
VAX "N3'" C3B C2B 110.000 3.000
VAX C3B C3M H3M3 109.470 3.000
VAX C3B C3M H3M2 109.470 3.000
VAX C3B C3M H3M1 109.470 3.000
VAX H3M3 C3M H3M2 109.470 3.000
VAX H3M3 C3M H3M1 109.470 3.000
VAX H3M2 C3M H3M1 109.470 3.000
VAX C3B "N3'" HN33 109.470 3.000
VAX C3B "N3'" HN32 109.470 3.000
VAX C3B "N3'" HN31 109.470 3.000
VAX HN33 "N3'" HN32 109.470 3.000
VAX HN33 "N3'" HN31 109.470 3.000
VAX HN32 "N3'" HN31 109.470 3.000
VAX C3B C2B "H2'2" 109.470 3.000
VAX C3B C2B "H2'1" 109.470 3.000
VAX C3B C2B C1B 111.000 3.000
VAX "H2'2" C2B "H2'1" 107.900 3.000
VAX "H2'2" C2B C1B 109.470 3.000
VAX "H2'1" C2B C1B 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
VAX var_1 O80 C70 C69 N68 174.589 20.000 3
VAX var_2 C70 C69 C72 C74 121.938 20.000 1
VAX CONST_1 C69 C72 C73 C75 180.000 0.000 0
VAX CONST_2 C69 C72 C74 C77 180.000 0.000 0
VAX CONST_3 C72 C74 C77 C76 0.000 0.000 0
VAX var_3 C74 C77 O78 HO8 -9.586 20.000 1
VAX CONST_4 C74 C77 C76 C75 0.000 0.000 0
VAX CONST_5 C77 C76 C75 C73 0.000 0.000 0
VAX var_4 C76 C75 O79 HO7 107.619 20.000 1
VAX CONST_6 C76 C75 C73 C50 180.000 0.000 0
VAX CONST_7 C75 C73 C50 C52 0.000 0.000 0
VAX CONST_8 C73 C50 C48 C47 180.000 0.000 0
VAX CONST_9 C73 C50 C52 C51 180.000 0.000 0
VAX var_5 C50 C52 O53 HO3 46.037 20.000 1
VAX CONST_10 C50 C52 C51 C49 0.000 0.000 0
VAX CONST_11 C52 C51 C49 C47 0.000 0.000 0
VAX CONST_12 C51 C49 C47 C44 180.000 0.000 0
VAX CONST_13 C49 C47 C48 C50 0.000 0.000 0
VAX var_6 C70 C69 N68 C56 -63.998 20.000 3
VAX CONST_14 C69 N68 C56 C55 180.000 0.000 0
VAX var_7 N68 C56 C55 C58 90.169 20.000 3
VAX var_8 C56 C55 N54 C45 -82.736 20.000 3
VAX CONST_15 C55 N54 C45 C44 180.000 0.000 0
VAX var_9 N54 C45 C44 N43 46.400 20.000 3
VAX var_10 C45 C44 C47 C49 -102.935 20.000 1
VAX var_11 C45 C44 N43 C34 99.102 20.000 3
VAX CONST_16 C44 N43 C34 C33 180.000 0.000 0
VAX var_12 N43 C34 C33 N32 -125.751 20.000 3
VAX var_13 C34 C33 C36 C37 -29.174 20.000 1
VAX var_14 C34 C33 N32 C26 127.451 20.000 3
VAX CONST_17 C33 N32 C26 C25 180.000 0.000 0
VAX var_15 N32 C26 C25 N24 -120.646 20.000 3
VAX var_16 C26 C25 C28 C29 60.841 20.000 3
VAX var_17 C25 C28 C29 O30 -0.976 20.000 3
VAX CONST_18 C28 C29 N31 HN11 0.000 0.000 0
VAX var_18 C26 C25 N24 C12 -161.347 20.000 3
VAX CONST_19 C25 N24 C12 C11 180.000 0.000 0
VAX var_19 N24 C12 C11 N10 -152.639 20.000 3
VAX var_20 C12 C11 C14 C16 -73.080 20.000 3
VAX var_21 C12 C11 N10 C4 145.287 20.000 3
VAX CONST_20 C11 N10 C4 C3 180.000 0.000 0
VAX var_22 N10 C4 C3 N2 -175.217 20.000 3
VAX var_23 C4 C3 C6 C7 -57.137 20.000 3
VAX var_24 C3 C6 C7 C8 57.072 20.000 3
VAX var_25 C6 C7 C9 H91 -58.099 20.000 3
VAX var_26 C6 C7 C8 H81A -175.574 20.000 3
VAX var_27 C4 C3 N2 C1 62.453 20.000 1
VAX var_28 C3 N2 C1 H11A -62.389 20.000 1
VAX var_29 C56 C55 C58 C60 -173.614 20.000 3
VAX var_30 C55 C58 O59 C81 148.108 20.000 1
VAX var_31 C58 O59 C81 C90 146.874 20.000 1
VAX var_32 O59 C81 O82 C83 -60.000 20.000 1
VAX var_33 O59 C81 C90 C87 90.000 20.000 3
VAX var_34 C81 C90 C87 C85 60.000 20.000 1
VAX var_35 C90 C87 N88 HN81 -178.733 20.000 1
VAX var_36 C90 C87 C89 H891 172.547 20.000 1
VAX var_37 C90 C87 C85 C83 -60.000 20.000 1
VAX var_38 C87 C85 O86 HO6 -63.668 20.000 1
VAX var_39 C87 C85 C83 O82 60.000 20.000 3
VAX var_40 C85 C83 C84 H841 39.359 20.000 3
VAX var_41 C85 C83 O82 C81 -60.000 20.000 1
VAX var_42 C55 C58 C60 C62 -51.944 20.000 1
VAX CONST_21 C58 C60 C61 C63 180.000 0.000 0
VAX CONST_22 C58 C60 C62 C64 180.000 0.000 0
VAX CONST_23 C60 C62 C64 C65 0.000 0.000 0
VAX CONST_24 C62 C64 C65 O66 180.000 0.000 0
VAX CONST_25 C64 C65 C63 C61 0.000 0.000 0
VAX CONST_26 C65 C63 C61 C60 0.000 0.000 0
VAX var_43 C64 C65 O66 C39 110.930 20.000 1
VAX var_44 C65 O66 C39 C41 148.533 20.000 1
VAX CONST_27 O66 C39 C37 C36 180.000 0.000 0
VAX CONST_28 C39 C37 C36 C33 180.000 0.000 0
VAX CONST_29 C37 C36 C38 C40 0.000 0.000 0
VAX CONST_30 O66 C39 C41 O42 0.000 0.000 0
VAX CONST_31 C39 C41 C40 O22 180.000 0.000 0
VAX CONST_32 C41 C40 C38 C36 0.000 0.000 0
VAX var_45 C41 C40 O22 C21 168.320 20.000 1
VAX var_46 C40 O22 C21 C20 -72.073 20.000 1
VAX CONST_33 O22 C21 C19 C17 180.000 0.000 0
VAX CONST_34 C21 C19 C17 C16 0.000 0.000 0
VAX CONST_35 O22 C21 C20 C18 180.000 0.000 0
VAX CONST_36 C21 C20 C18 C16 0.000 0.000 0
VAX CONST_37 C20 C18 C16 C14 180.000 0.000 0
VAX CONST_38 C18 C16 C17 C19 0.000 0.000 0
VAX var_47 C18 C16 C14 O15 -18.243 20.000 1
VAX var_48 C16 C14 O15 HO5 -117.917 20.000 1
VAX var_49 C39 C41 O42 "C1'" -60.021 20.000 1
VAX var_50 C41 O42 "C1'" "O5'" -59.671 20.000 1
VAX var_51 O42 "C1'" "C2'" "C3'" 180.000 20.000 3
VAX var_52 O42 "C1'" "O5'" "C5'" 180.000 20.000 1
VAX var_53 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
VAX var_54 "O5'" "C5'" "C6'" "O6'" 58.762 20.000 3
VAX var_55 "C5'" "C6'" "O6'" "HO6'" -1.966 20.000 1
VAX var_56 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
VAX var_57 "C5'" "C4'" "O4'" "HO4'" 35.685 20.000 1
VAX var_58 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
VAX var_59 "C4'" "C3'" "O3'" "HO3'" -151.993 20.000 1
VAX var_60 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
VAX var_61 "C3'" "C2'" "O2'" C1B -148.705 20.000 1
VAX var_62 "C2'" "O2'" C1B O5B -84.834 20.000 1
VAX var_63 "O2'" C1B C2B C3B 90.000 20.000 3
VAX var_64 "O2'" C1B O5B C5B -60.000 20.000 1
VAX var_65 C1B O5B C5B C4B -60.000 20.000 1
VAX var_66 O5B C5B C5M H5M1 119.446 20.000 3
VAX var_67 O5B C5B C4B C3B 60.000 20.000 3
VAX var_68 C5B C4B O4B HO4A -160.835 20.000 1
VAX var_69 C5B C4B C3B C2B -60.000 20.000 1
VAX var_70 C4B C3B C3M H3M1 91.529 20.000 1
VAX var_71 C4B C3B "N3'" HN31 -42.290 20.000 1
VAX var_72 C4B C3B C2B C1B 60.000 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
VAX chir_01 C3 N2 C6 C4 positiv
VAX chir_02 C7 C6 C8 C9 positiv
VAX chir_03 C11 N10 C14 C12 positiv
VAX chir_04 C14 C11 O15 C16 positiv
VAX chir_05 C25 N24 C28 C26 negativ
VAX chir_06 C33 N32 C36 C34 positiv
VAX chir_07 C44 N43 C47 C45 positiv
VAX chir_08 C55 N54 C58 C56 negativ
VAX chir_09 C58 C55 O59 C60 positiv
VAX chir_10 C69 N68 C72 C70 negativ
VAX chir_11 C81 O59 O82 C90 positiv
VAX chir_12 C83 O82 C84 C85 negativ
VAX chir_13 C85 C83 O86 C87 positiv
VAX chir_14 C87 C85 N88 C89 positiv
VAX chir_15 "C1'" O42 "C2'" "O5'" negativ
VAX chir_16 "C2'" "C1'" "O2'" "C3'" positiv
VAX chir_17 "C3'" "C2'" "O3'" "C4'" negativ
VAX chir_18 "C4'" "C3'" "O4'" "C5'" positiv
VAX chir_19 "C5'" "C4'" "O5'" "C6'" positiv
VAX chir_20 C1B "O2'" C2B O5B negativ
VAX chir_21 C3B C2B "N3'" C3M negativ
VAX chir_22 C4B C3B O4B C5B negativ
VAX chir_23 C5B C4B O5B C5M negativ
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
VAX plan-1 C4 0.020
VAX plan-1 C3 0.020
VAX plan-1 O5 0.020
VAX plan-1 N10 0.020
VAX plan-1 HN0 0.020
VAX plan-2 N10 0.020
VAX plan-2 C4 0.020
VAX plan-2 C11 0.020
VAX plan-2 HN0 0.020
VAX plan-3 C16 0.020
VAX plan-3 C14 0.020
VAX plan-3 C17 0.020
VAX plan-3 C18 0.020
VAX plan-3 C19 0.020
VAX plan-3 C21 0.020
VAX plan-3 C20 0.020
VAX plan-3 H17 0.020
VAX plan-3 CL2 0.020
VAX plan-3 O22 0.020
VAX plan-3 H20 0.020
VAX plan-3 H18 0.020
VAX plan-4 C12 0.020
VAX plan-4 C11 0.020
VAX plan-4 O13 0.020
VAX plan-4 N24 0.020
VAX plan-4 HN4 0.020
VAX plan-5 N24 0.020
VAX plan-5 C12 0.020
VAX plan-5 C25 0.020
VAX plan-5 HN4 0.020
VAX plan-6 C29 0.020
VAX plan-6 C28 0.020
VAX plan-6 O30 0.020
VAX plan-6 N31 0.020
VAX plan-6 HN12 0.020
VAX plan-6 HN11 0.020
VAX plan-7 N31 0.020
VAX plan-7 C29 0.020
VAX plan-7 HN11 0.020
VAX plan-7 HN12 0.020
VAX plan-8 C26 0.020
VAX plan-8 C25 0.020
VAX plan-8 O27 0.020
VAX plan-8 N32 0.020
VAX plan-8 HN2 0.020
VAX plan-9 N32 0.020
VAX plan-9 C26 0.020
VAX plan-9 C33 0.020
VAX plan-9 HN2 0.020
VAX plan-10 C36 0.020
VAX plan-10 C33 0.020
VAX plan-10 C38 0.020
VAX plan-10 C37 0.020
VAX plan-10 C40 0.020
VAX plan-10 C41 0.020
VAX plan-10 C39 0.020
VAX plan-10 H38 0.020
VAX plan-10 O22 0.020
VAX plan-10 O42 0.020
VAX plan-10 O66 0.020
VAX plan-10 H37 0.020
VAX plan-11 C34 0.020
VAX plan-11 C33 0.020
VAX plan-11 O35 0.020
VAX plan-11 N43 0.020
VAX plan-11 HN3 0.020
VAX plan-12 N43 0.020
VAX plan-12 C34 0.020
VAX plan-12 C44 0.020
VAX plan-12 HN3 0.020
VAX plan-13 C47 0.020
VAX plan-13 C44 0.020
VAX plan-13 C48 0.020
VAX plan-13 C49 0.020
VAX plan-13 C50 0.020
VAX plan-13 C52 0.020
VAX plan-13 C51 0.020
VAX plan-13 H48 0.020
VAX plan-13 C73 0.020
VAX plan-13 O53 0.020
VAX plan-13 H51 0.020
VAX plan-13 H49 0.020
VAX plan-14 C45 0.020
VAX plan-14 C44 0.020
VAX plan-14 O46 0.020
VAX plan-14 N54 0.020
VAX plan-14 HN5 0.020
VAX plan-15 N54 0.020
VAX plan-15 C45 0.020
VAX plan-15 C55 0.020
VAX plan-15 HN5 0.020
VAX plan-16 C60 0.020
VAX plan-16 C58 0.020
VAX plan-16 C61 0.020
VAX plan-16 C62 0.020
VAX plan-16 C63 0.020
VAX plan-16 C65 0.020
VAX plan-16 C64 0.020
VAX plan-16 H61 0.020
VAX plan-16 H63 0.020
VAX plan-16 O66 0.020
VAX plan-16 CL6 0.020
VAX plan-16 H62 0.020
VAX plan-17 C56 0.020
VAX plan-17 C55 0.020
VAX plan-17 O57 0.020
VAX plan-17 N68 0.020
VAX plan-17 HN8 0.020
VAX plan-18 N68 0.020
VAX plan-18 C56 0.020
VAX plan-18 C69 0.020
VAX plan-18 HN8 0.020
VAX plan-19 C72 0.020
VAX plan-19 C69 0.020
VAX plan-19 C73 0.020
VAX plan-19 C74 0.020
VAX plan-19 C75 0.020
VAX plan-19 C76 0.020
VAX plan-19 C77 0.020
VAX plan-19 C50 0.020
VAX plan-19 O79 0.020
VAX plan-19 H76 0.020
VAX plan-19 O78 0.020
VAX plan-19 H74 0.020
VAX plan-20 C70 0.020
VAX plan-20 C69 0.020
VAX plan-20 O71 0.020
VAX plan-20 O80 0.020
# ------------------------------------------------------
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