1 758 DNA B-Form Dodecamer, d(CGCGAATTCGCG) 2 1 O -0.109231 0.092000 0.037928 102 2 9 3 2 C -0.027113 0.040318 1.449206 91 1 3 10 11 4 3 C 1.416298 0.039085 1.921939 82 2 4 6 12 5 4 O 1.896247 -1.303289 1.918307 86 3 5 6 5 C 2.792122 -1.472972 0.827838 85 4 7 16 17 7 6 C 2.452354 0.832152 1.121809 83 3 7 8 13 8 7 C 2.791994 -0.196029 0.033426 84 5 6 14 15 9 8 O 3.531463 1.251208 1.970491 92 6 29 10 9 H -1.023231 -0.060008 -0.235323 96 1 11 10 H -0.521600 -0.857669 1.837535 94 2 12 11 H -0.520288 0.916435 1.866354 94 2 13 12 H 1.414329 0.365268 2.969524 90 3 14 13 H 2.018976 1.725608 0.666673 89 6 15 14 H 2.073957 -0.122301 -0.778355 87 7 16 15 H 3.745820 -0.083270 -0.487599 87 7 17 16 H 3.793714 -1.634933 1.219641 88 5 18 17 N 2.410924 -2.625948 0.078830 16 5 18 24 19 18 C 3.129399 -3.799525 0.325352 20 17 19 20 20 19 O 3.857185 -3.838150 1.319934 24 18 21 20 N 2.645511 -4.946080 -0.230111 22 18 21 22 21 C 1.793069 -4.910621 -1.266464 21 20 22 23 23 22 N 1.340704 -6.095532 -1.762548 18 21 25 26 24 23 C 1.082948 -3.714240 -1.576395 17 21 24 27 25 24 C 1.412082 -2.584298 -0.848789 19 17 23 28 26 25 H 1.929717 -6.912325 -1.737304 26 22 27 26 H 0.863653 -6.097609 -2.642287 26 22 28 27 H 0.315607 -3.696215 -2.335851 23 23 29 28 H 0.886170 -1.660405 -1.040696 25 24 30 29 P 4.976433 1.665326 1.307313 97 8 30 31 32 31 30 O 4.738421 1.962775 -0.143058 98 29 32 31 O 5.577414 2.648378 2.257678 98 29 33 32 O 5.578302 0.164257 1.411426 95 29 33 34 33 C 5.713223 -0.467597 2.682032 91 32 34 40 41 35 34 C 7.008746 -1.250205 2.795804 82 33 35 37 42 36 35 O 6.895203 -2.532859 2.159555 86 34 36 37 36 C 7.663339 -2.545449 0.965184 85 35 38 46 47 38 37 C 8.275050 -0.625203 2.219149 83 34 38 39 43 39 38 C 8.159354 -1.130531 0.767839 84 36 37 44 45 40 39 O 9.427980 -1.039997 2.975963 92 37 62 41 40 H 4.918528 -1.205100 2.817621 94 33 42 41 H 5.651725 0.220698 3.525303 94 33 43 42 H 7.135613 -1.441462 3.867199 90 34 44 43 H 8.229193 0.466965 2.264504 89 37 45 44 H 7.499751 -0.482849 0.191389 87 38 46 45 H 9.089435 -1.106761 0.201378 87 38 47 46 H 8.492661 -3.243326 1.060558 88 36 48 47 N 6.865272 -3.015466 -0.126299 35 36 48 57 49 48 C 5.914180 -2.331466 -0.821666 30 47 49 58 50 49 N 5.255470 -3.059778 -1.717486 36 48 50 51 50 C 5.885343 -4.283429 -1.624596 33 49 51 57 52 51 C 5.658188 -5.511525 -2.339802 28 50 52 53 53 52 O 4.773481 -5.716914 -3.184850 39 51 54 53 N 6.447396 -6.541144 -1.814423 31 51 54 59 55 54 C 7.358360 -6.470453 -0.777933 27 53 55 56 56 55 N 7.954000 -7.607803 -0.303183 32 54 60 61 57 56 N 7.493537 -5.358493 -0.061133 37 54 57 58 57 C 6.837760 -4.297732 -0.593595 29 47 50 56 59 58 H 5.759377 -1.277702 -0.676351 40 48 60 59 H 6.284430 -7.420351 -2.272948 38 53 61 60 H 7.933675 -8.413866 -0.907565 41 55 62 61 H 8.762194 -7.580206 0.296304 41 55 63 62 P 10.923343 -0.907955 2.315879 97 39 63 64 65 64 63 O 10.870930 0.052318 1.171154 98 62 65 64 O 11.881961 -0.764905 3.460618 98 62 66 65 O 10.903091 -2.394619 1.679489 95 62 66 67 66 C 10.748050 -3.538415 2.512485 91 65 67 73 74 68 67 C 11.633462 -4.685314 2.062030 82 66 68 70 75 69 68 O 11.033242 -5.400150 0.976747 86 67 69 70 69 C 11.719325 -5.093962 -0.226529 85 68 71 79 80 71 70 C 13.048957 -4.362764 1.586350 83 67 71 72 76 72 71 C 12.765526 -4.054328 0.105276 84 69 70 77 78 73 72 O 13.936960 -5.462763 1.863454 92 70 92 74 73 H 9.721460 -3.908202 2.456055 94 66 75 74 H 10.953347 -3.344846 3.564425 94 66 76 75 H 11.656430 -5.380884 2.907797 90 67 77 76 H 13.438071 -3.479625 2.099549 89 70 78 77 H 12.462121 -3.014070 0.017663 87 71 79 78 H 13.606540 -4.118858 -0.586241 87 71 80 79 H 12.225493 -5.989715 -0.581754 88 69 81 80 N 10.770901 -4.716162 -1.232996 16 69 81 87 82 81 C 10.400749 -5.684787 -2.179320 20 80 82 83 83 82 O 10.729692 -6.859940 -2.008476 24 81 84 83 N 9.401080 -5.367694 -3.054106 22 81 84 85 84 C 9.029741 -4.090437 -3.238847 21 83 85 86 86 85 N 8.022868 -3.844300 -4.122008 18 84 88 89 87 86 C 9.427459 -3.075530 -2.321166 17 84 87 90 88 87 C 10.296699 -3.444094 -1.309457 19 80 86 91 89 88 H 7.817716 -4.477021 -4.876387 26 85 90 89 H 7.774453 -2.897300 -4.338598 26 85 91 90 H 9.062398 -2.059926 -2.386188 23 86 92 91 H 10.618198 -2.709934 -0.589073 25 87 93 92 P 15.350835 -5.590419 1.044114 97 72 93 94 95 94 93 O 15.708843 -4.268159 0.451478 98 92 95 94 O 16.288745 -6.354360 1.938352 98 92 96 95 O 14.725859 -6.494990 -0.146274 95 92 96 97 96 C 14.125572 -7.754365 0.144023 91 95 97 103 104 98 97 C 14.466253 -8.799332 -0.902963 82 96 98 100 105 99 98 O 13.622426 -8.672441 -2.056172 86 97 99 100 99 C 14.373875 -8.146703 -3.135618 85 98 101 109 110 101 100 C 15.892865 -8.821277 -1.450414 83 97 101 102 106 102 101 C 15.737876 -7.800371 -2.590692 84 99 100 107 108 103 102 O 16.280157 -10.161529 -1.815902 92 100 125 104 103 H 13.037060 -7.664327 0.130120 94 96 105 104 H 14.391048 -8.151623 1.123759 94 96 106 105 H 14.216735 -9.760296 -0.440963 90 97 107 106 H 16.599920 -8.466173 -0.695846 89 100 108 107 H 15.823699 -6.785571 -2.202755 87 101 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16.192704 -12.752220 -12.558377 83 162 166 167 171 167 166 C 16.995325 -11.454186 -12.513573 84 164 165 172 173 168 167 O 15.618819 -13.110449 -13.833769 92 165 189 169 168 H 14.728448 -12.049811 -9.499054 94 161 170 169 H 15.144643 -13.707167 -9.861769 94 161 171 170 H 14.186614 -12.936771 -11.747733 90 162 172 171 H 16.796695 -13.592988 -12.208214 89 165 173 172 H 17.683974 -11.467719 -11.667569 87 166 174 173 H 17.633880 -11.286593 -13.377522 87 166 175 174 H 15.608277 -10.061754 -13.396699 88 164 176 175 N 16.320086 -9.251342 -11.693543 6 164 176 184 177 176 C 17.116243 -9.171926 -10.583590 2 175 177 185 178 177 N 17.308873 -7.927181 -10.154905 9 176 178 179 178 C 16.573648 -7.190786 -11.041016 4 177 179 184 180 179 C 16.315795 -5.829030 -11.153887 3 178 180 181 181 180 N 16.823798 -4.941337 -10.268727 7 179 186 187 182 181 N 15.490457 -5.409593 -12.119634 11 179 182 183 182 C 14.949188 -6.270248 -12.989367 8 181 183 188 184 183 N 15.116285 -7.589618 -13.017777 10 182 184 185 184 C 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