Cartesian coordinates of the optimized geometry 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 1a 1.C -1.563275 1.640233 -0.951465 2.N -0.502245 1.032677 -0.246851 3.N -0.536486 -0.287080 0.083173 4.C -1.187956 -1.065355 -0.717405 5.C -1.730919 -0.536716 -2.031071 6.C -2.279349 0.865601 -1.788664 7.H -0.316775 -2.298965 1.577049 8.O -4.178441 3.901533 -3.144836 9.C -1.980470 3.470670 0.719211 10.C -1.727636 3.076753 -0.599579 11.C -1.527132 4.083889 -1.542861 12.C -1.597090 5.413989 -1.139486 13.N -1.844340 5.796659 0.118863 14.C -2.035603 4.825218 1.023612 15.C -1.297110 -2.492496 -0.342185 16.C -1.896623 -3.439647 -1.181566 17.C -1.961101 -4.771848 -0.783375 18.N -1.472556 -5.229436 0.374387 19.C -0.893558 -4.321154 1.179312 20.C -0.788063 -2.973524 0.875936 21.H -4.124224 -0.126928 -5.531379 22.N -5.509956 4.054616 -1.291852 23.C -3.641850 1.135199 -2.397537 24.C -3.744584 1.254541 -3.933259 25.C -3.427167 -0.051624 -4.693283 26.C -2.005224 -0.149587 -5.277984 27.C -0.838687 0.247328 -4.366101 28.C -0.609924 -0.599177 -3.111180 29.C -6.018377 5.364281 -1.684619 30.C -6.206615 3.398254 -0.186906 31.O -4.366265 2.164157 -1.655616 32.C -4.650443 3.408656 -2.125522 33.H -4.779132 1.531998 -4.138821 34.H -7.011471 5.281467 -2.138210 35.H -6.092791 5.999094 -0.801378 36.H -6.425501 4.146187 0.574464 37.H -5.340413 5.818458 -2.399022 38.H -1.441381 6.205728 -1.865002 39.H -5.586546 2.624189 0.250706 40.H -2.143221 2.737604 1.499616 41.H -7.151361 2.955266 -0.518131 42.H -2.238769 5.144074 2.040821 43.H -2.558156 -1.168519 -2.346906 44.H -1.960471 0.498600 -6.159130 45.H -0.462729 -1.647457 -3.388486 46.H 0.323650 -0.267545 -2.649968 47.H -2.428598 -5.502571 -1.435901 48.H 0.078598 0.203024 -4.960203 49.H -2.310885 -3.170057 -2.142777 50.H -0.946971 1.294748 -4.071010 51.H -0.497906 -4.693999 2.118809 52.H -1.849144 -1.169407 -5.644821 53.H -3.647876 -0.917459 -4.064765 54.H -4.226779 0.245084 -2.141479 55.H -3.126933 2.069672 -4.300671 56.H -1.315820 3.842857 -2.575473 57.H -0.066084 1.589367 0.473643 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1a 1.C -2.161684 1.688609 -0.319021 2.N -2.279170 0.849014 0.654690 3.N -2.399238 -0.469424 0.314888 4.C -1.767541 -0.953983 -0.848957 5.C -1.628443 -0.110793 -1.892139 6.C -2.328077 1.231913 -1.764425 7.H -0.206278 -2.026175 1.141960 8.O -3.485652 3.597199 -3.361429 9.C -2.236339 3.595646 1.315907 10.C -1.893678 3.097879 0.048842 11.C -1.271819 3.993863 -0.827394 12.C -1.019833 5.297237 -0.411091 13.N -1.347922 5.773916 0.795630 14.C -1.952137 4.914111 1.633425 15.C -1.238323 -2.336730 -0.739594 16.C -1.507423 -3.312333 -1.704959 17.C -0.986377 -4.591480 -1.546480 18.N -0.232463 -4.964118 -0.503429 19.C 0.014658 -4.031895 0.427255 20.C -0.461184 -2.727642 0.357118 21.H -4.722423 -1.195944 -4.428537 22.N -5.101295 4.532511 -2.036672 23.C -3.846456 1.135076 -2.108191 24.C -4.249974 0.699606 -3.523839 25.C -3.875360 -0.748723 -3.903002 26.C -2.644727 -0.888852 -4.820221 27.C -1.408998 -0.057399 -4.456634 28.C -0.756602 -0.353879 -3.096319 29.C -5.069524 5.795842 -2.765657 30.C -6.179998 4.374376 -1.063247 31.O -4.539440 2.373208 -1.742194 32.C -4.316049 3.510178 -2.458319 33.H -5.337405 0.801043 -3.550462 34.H -5.917858 5.873823 -3.452979 35.H -5.122317 6.620727 -2.054566 36.H -6.280603 5.304749 -0.504743 37.H -4.147008 5.864771 -3.331829 38.H -0.530067 5.989560 -1.088569 39.H -5.954509 3.571660 -0.370571 40.H -2.725690 2.959656 2.040659 41.H -7.133012 4.162561 -1.557818 42.H -2.224383 5.303963 2.609140 43.H -1.878900 1.949356 -2.445113 44.H -2.942780 -0.599822 -5.833185 45.H -0.369444 -1.372424 -3.083820 46.H 0.117566 0.303922 -3.006455 47.H -1.190284 -5.352467 -2.292682 48.H -0.649194 -0.217204 -5.226285 49.H -2.122606 -3.089076 -2.565821 50.H -1.660559 1.005175 -4.510672 51.H 0.627151 -4.338350 1.269099 52.H -2.369723 -1.947136 -4.880252 53.H -3.747975 -1.342644 -2.996409 54.H -4.291999 0.428466 -1.407318 55.H -3.854488 1.401249 -4.255518 56.H -0.976172 3.700030 -1.824339 57.H -2.359265 -1.064447 1.129513 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1a 1.C 0.648743 0.549178 1.416790 2.N 0.963779 -0.160013 2.439708 3.N 1.011306 -1.565225 2.375301 4.C 1.068125 -2.147546 1.231867 5.C 0.854668 -1.471129 -0.099956 6.C 0.372526 0.000201 0.028149 7.H 2.534651 -3.582114 3.010837 8.O -0.704684 2.671515 -1.452992 9.C 0.200703 2.554046 2.848029 10.C 0.722424 2.017183 1.666558 11.C 1.374978 2.892758 0.797455 12.C 1.485279 4.235106 1.147199 13.N 0.984358 4.754270 2.273890 14.C 0.349432 3.910567 3.100901 15.C 1.256181 -3.624767 1.272832 16.C 0.669903 -4.489779 0.344489 17.C 0.878769 -5.859597 0.464995 18.N 1.631238 -6.415022 1.422194 19.C 2.200424 -5.582388 2.305463 20.C 2.043144 -4.202789 2.274578 21.H -1.729075 -1.682965 -3.384023 22.N -2.467337 3.414088 -0.195074 23.C -1.103697 0.074919 -0.452962 24.C -1.330102 -0.140459 -1.967793 25.C -1.019014 -1.528810 -2.568503 26.C 0.390851 -1.744475 -3.182971 27.C 1.631314 -1.126009 -2.510560 28.C 2.004340 -1.639017 -1.112699 29.C -2.455774 4.730147 -0.826977 30.C -3.621993 3.107131 0.648427 31.O -1.792639 1.278174 -0.001102 32.C -1.591293 2.474532 -0.627257 33.H -2.395533 0.051803 -2.112706 34.H -3.234104 4.805864 -1.592670 35.H -2.638042 5.492332 -0.069325 36.H -3.870882 3.995231 1.228297 37.H -1.488192 4.902745 -1.286636 38.H 2.002546 4.921544 0.485302 39.H -3.392918 2.295964 1.330724 40.H -0.317966 1.922748 3.556453 41.H -4.492570 2.831665 0.045090 42.H -0.057498 4.338803 4.011087 43.H 0.953860 0.627172 -0.648037 44.H 0.364957 -1.337456 -4.197576 45.H 2.276807 -2.694746 -1.174247 46.H 2.889611 -1.106002 -0.754131 47.H 0.417667 -6.537730 -0.245156 48.H 2.485187 -1.313820 -3.166854 49.H 0.040008 -4.130847 -0.457904 50.H 1.523059 -0.038232 -2.492690 51.H 2.814106 -6.039266 3.074795 52.H 0.546383 -2.821506 -3.300754 53.H -1.262813 -2.314480 -1.849183 54.H -1.656474 -0.695623 0.087806 55.H -0.798982 0.628399 -2.524102 56.H 1.810853 2.554415 -0.131617 57.H 0.019403 -2.040687 -0.502761 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 1b 1.C -1.579653 1.679690 -0.926174 2.N -0.465066 1.029455 -0.339349 3.N -0.541181 -0.290333 0.031664 4.C -1.311277 -1.034007 -0.681297 5.C -1.974016 -0.498619 -1.938566 6.C -2.409285 0.944453 -1.691056 7.H -2.681117 0.079546 -6.084005 8.O -3.343877 3.955301 -3.115405 9.C -2.340196 3.516070 0.630995 10.C -1.630803 3.112227 -0.507245 11.C -0.838694 4.073538 -1.135202 12.C -0.784908 5.364914 -0.626775 13.N -1.467582 5.748499 0.460850 14.C -2.230868 4.839023 1.068177 15.C -1.461664 -2.460310 -0.306303 16.C -2.706332 -3.096565 -0.384871 17.C -2.840082 -4.436647 -0.049561 18.N -1.808759 -5.193970 0.347437 19.C -0.613731 -4.606097 0.418345 20.C -0.382535 -3.262345 0.110745 21.H -4.767377 -0.242498 -5.118917 22.N -4.986452 4.668533 -1.690225 23.C -3.790145 1.300772 -2.213669 24.C -4.072760 1.238723 -3.732311 25.C -3.966227 -0.154918 -4.381577 26.C -2.638315 -0.429948 -5.116232 27.C -1.348633 0.026426 -4.424621 28.C -0.975689 -0.676550 -3.118431 29.C -4.825871 6.070349 -2.060698 30.C -5.956255 4.398197 -0.631960 31.O -4.322811 2.522196 -1.620618 32.C -4.154956 3.737607 -2.221995 33.H -4.174374 -0.934863 -3.646335 34.H -5.769969 6.464785 -2.442188 35.H -4.531670 6.658979 -1.187744 36.H -5.565867 4.700657 0.344026 37.H -4.062450 6.157462 -2.825470 38.H -0.171415 6.117455 -1.109778 39.H -6.205112 3.343854 -0.602679 40.H -0.267522 3.812047 -2.016444 41.H -6.861162 4.972437 -0.834583 42.H -2.782219 5.149313 1.950309 43.H 0.017562 1.568730 0.365407 44.H -3.256932 1.848248 0.866220 45.H -0.861904 -1.750738 -3.294162 46.H 0.001182 -0.305571 -2.798782 47.H -3.810614 -4.917681 -0.102532 48.H -0.521274 -0.127081 -5.123590 49.H -3.584188 -2.543915 -0.693453 50.H -1.388570 1.105230 -4.249284 51.H 0.225221 -5.223474 0.731412 52.H -2.573528 -1.499837 -5.340443 53.H -5.102127 1.590525 -3.831864 54.H -4.450057 0.548605 -1.767663 55.H -3.446644 1.951007 -4.260723 56.O -3.131341 2.675868 1.358686 57.O 0.873315 -2.736368 0.183730 58.H 1.499736 -3.443806 0.402441 59.H -2.856122 -1.098918 -2.149091 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1b 1.C -2.031065 1.723267 -0.391849 2.N -2.186167 0.912562 0.608773 3.N -2.475322 -0.393739 0.331968 4.C -1.943481 -0.960078 -0.848047 5.C -1.785926 -0.168880 -1.922527 6.C -2.343970 1.242410 -1.806908 7.H -3.433153 -0.727185 -5.730748 8.O -3.464224 3.633448 -3.476077 9.C -1.353641 3.517915 1.259261 10.C -1.550013 3.081436 -0.075243 11.C -1.229323 4.011702 -1.074231 12.C -0.752224 5.270389 -0.742572 13.N -0.575086 5.678325 0.522867 14.C -0.873251 4.811239 1.490309 15.C -1.539169 -2.385548 -0.730812 16.C -2.203700 -3.407667 -1.409431 17.C -1.790614 -4.726550 -1.258825 18.N -0.764352 -5.081276 -0.475409 19.C -0.120453 -4.114189 0.181111 20.C -0.465852 -2.763233 0.089163 21.H -5.153207 -1.063154 -4.173345 22.N -5.022366 4.698877 -2.180513 23.C -3.884945 1.271795 -2.047116 24.C -4.424929 0.813662 -3.409634 25.C -4.228268 -0.682003 -3.734058 26.C -3.089213 -0.990336 -4.725383 27.C -1.757192 -0.266799 -4.495268 28.C -1.040263 -0.566769 -3.169724 29.C -4.881164 5.962835 -2.894661 30.C -5.943303 4.709923 -1.046269 31.O -4.436723 2.581700 -1.693947 32.C -4.249784 3.642167 -2.528245 33.H -4.092286 -1.241525 -2.807850 34.H -5.834847 6.244214 -3.347025 35.H -4.580272 6.752732 -2.202104 36.H -5.534546 5.304393 -0.224505 37.H -4.131005 5.858735 -3.670321 38.H -0.507799 5.980938 -1.524246 39.H -6.130857 3.701650 -0.697755 40.H -1.365424 3.768608 -2.117463 41.H -6.886724 5.159902 -1.359981 42.H -0.731348 5.131867 2.518037 43.H -1.870217 1.884589 -2.543595 44.H -1.887919 1.855345 1.993146 45.H -0.782891 -1.626059 -3.121062 46.H -0.088618 -0.021049 -3.179384 47.H -2.303806 -5.523666 -1.785586 48.H -1.075226 -0.538054 -5.305842 49.H -3.044053 -3.177600 -2.051026 50.H -1.907704 0.811954 -4.588694 51.H 0.716837 -4.409416 0.808413 52.H -2.918701 -2.072082 -4.739227 53.H -5.495812 1.027597 -3.372064 54.H -4.340252 0.638484 -1.285186 55.H -4.012710 1.433534 -4.203052 56.O -1.609985 2.745378 2.343482 57.O 0.217946 -1.789416 0.755265 58.H 0.931330 -2.189005 1.276919 59.H -2.403293 -0.960517 1.165076 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1b 1.C -1.949381 1.722184 -0.372046 2.N -1.823405 0.985082 0.681994 3.N -1.857533 -0.419534 0.659375 4.C -1.781291 -1.007854 -0.476163 5.C -1.944788 -0.356332 -1.823605 6.C -2.286133 1.158315 -1.746628 7.H -2.602087 -0.410953 -5.895941 8.O -3.526600 3.845961 -3.445460 9.C -1.480604 3.691760 1.146396 10.C -1.634018 3.153956 -0.158367 11.C -1.393881 4.037921 -1.219305 12.C -1.055985 5.358771 -0.975107 13.N -0.947112 5.870187 0.261478 14.C -1.158594 5.049310 1.285872 15.C -1.634569 -2.495492 -0.449932 16.C -2.687603 -3.344453 -0.788128 17.C -2.497011 -4.721403 -0.766915 18.N -1.327634 -5.287484 -0.442094 19.C -0.312834 -4.482212 -0.125255 20.C -0.411998 -3.087569 -0.113440 21.H -4.677910 -0.532984 -4.976387 22.N -5.157365 4.651533 -2.058797 23.C -3.777858 1.313337 -2.176889 24.C -4.079150 1.039576 -3.668444 25.C -3.919341 -0.401188 -4.201635 26.C -2.563480 -0.768167 -4.863120 27.C -1.248623 -0.225352 -4.274583 28.C -0.863071 -0.695706 -2.865880 29.C -5.125097 5.984877 -2.651896 30.C -6.081938 4.474739 -0.941032 31.O -4.366437 2.572301 -1.736470 32.C -4.295084 3.704831 -2.496506 33.H -4.193361 -1.126255 -3.431653 34.H -6.094833 6.219202 -3.096591 35.H -4.907427 6.729321 -1.882500 36.H -5.715920 4.991768 -0.049875 37.H -4.358280 6.022933 -3.417403 38.H -0.868735 6.034281 -1.801822 39.H -6.210305 3.423020 -0.715161 40.H -1.484383 3.711981 -2.243452 41.H -7.048158 4.901554 -1.213855 42.H -1.059574 5.452747 2.288912 43.H -1.674120 1.696106 -2.468060 44.H -1.709930 2.010551 1.954190 45.H -0.708619 -1.777035 -2.876169 46.H 0.087387 -0.240119 -2.576041 47.H -3.311963 -5.389979 -1.021088 48.H -0.441025 -0.520459 -4.949792 49.H -3.656649 -2.941513 -1.055376 50.H -1.262867 0.867219 -4.311427 51.H 0.634088 -4.950662 0.130563 52.H -2.504241 -1.859179 -4.928695 53.H -5.127786 1.321386 -3.788652 54.H -4.349441 0.599567 -1.579906 55.H -3.506500 1.725386 -4.286650 56.O -1.622963 2.964383 2.272546 57.O 0.646245 -2.284459 0.190503 58.H 1.428982 -2.829343 0.366981 59.H -2.843462 -0.866390 -2.173168 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 1c 1.C -1.581075 1.775972 -0.776664 2.N -0.561764 1.109809 -0.054561 3.N -0.727857 -0.185543 0.353026 4.C -1.467514 -0.938957 -0.390728 5.C -1.967648 -0.429382 -1.729465 6.C -2.370901 1.034218 -1.574794 7.H -2.116394 0.198840 -5.936665 8.O -3.314574 4.122757 -3.102494 9.C -2.285792 3.814790 0.574182 10.C -1.576472 3.245069 -0.497297 11.C -0.741119 4.081282 -1.233401 12.C -0.635754 5.423890 -0.892443 13.N -1.319559 5.972966 0.117685 14.C -2.131475 5.183921 0.825640 15.C -1.719835 -2.336190 0.039016 16.C -2.930831 -2.954391 -0.291862 17.C -3.180523 -4.266013 0.080448 18.N -2.297397 -5.011047 0.755132 19.C -1.133324 -4.443949 1.081540 20.C -0.786804 -3.123765 0.760675 21.H -4.323881 -0.090003 -5.252084 22.N -5.207837 4.646669 -1.928714 23.C -3.681491 1.407751 -2.240256 24.C -3.774771 1.372255 -3.781835 25.C -3.618577 -0.023204 -4.420550 26.C -2.218544 -0.332690 -4.985334 27.C -1.013307 0.054146 -4.121219 28.C -0.848269 -0.673970 -2.785077 29.C -5.203290 6.039791 -2.362700 30.C -6.297662 4.263410 -1.034718 31.O -4.277192 2.613997 -1.672817 32.C -4.200511 3.823481 -2.310072 33.H -3.935308 -0.799736 -3.720916 34.H -6.100334 6.252117 -2.949060 35.H -5.193797 6.701813 -1.493408 36.H -6.149013 4.683760 -0.036221 37.H -4.324204 6.227478 -2.969035 38.H 0.015997 6.082171 -1.456729 39.H -6.367550 3.184838 -0.961423 40.H -0.173990 3.686989 -2.066210 41.H -7.234354 4.654744 -1.435122 42.H -2.684142 5.643950 1.632135 43.H -4.859389 1.444495 2.384217 44.H -5.309043 2.597597 3.659800 45.H -0.782147 -1.753183 -2.953273 46.H 0.105412 -0.365770 -2.350053 47.H -4.126250 -4.733037 -0.171970 48.H -0.108265 -0.135734 -4.705236 49.H -3.697065 -2.412447 -0.828890 50.H -1.024037 1.132730 -3.939920 51.H -0.426114 -5.052907 1.624324 52.H -2.166162 -1.399294 -5.227368 53.H -4.775287 1.746128 -4.010563 54.H -4.385799 0.644267 -1.892170 55.H -3.070964 2.072515 -4.222569 56.N -3.164718 3.012171 1.327779 57.N 0.445373 -2.573056 1.151756 58.C 1.624415 -3.217846 1.416073 59.H 0.461408 -1.558550 1.137486 60.H -3.529601 2.204789 0.842711 61.C -3.526591 3.157925 2.642994 62.O 1.757611 -4.442429 1.385521 63.C 2.782490 -2.304727 1.753158 64.H 3.170390 -2.582772 2.733785 65.H 2.513800 -1.249744 1.760291 66.H 3.575551 -2.469278 1.022537 67.O -3.109119 4.067293 3.358478 68.C -4.475499 2.101789 3.162775 69.H -3.949793 1.502360 3.908040 70.H -2.842882 -1.000447 -2.025295 71.H -0.098735 1.658406 0.656114 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1c 1.C -2.063282 1.668831 -0.068523 2.N -2.442941 0.934468 0.923980 3.N -2.747341 -0.373420 0.650145 4.C -2.059540 -1.030535 -0.395449 5.C -1.654441 -0.305880 -1.456333 6.C -2.139026 1.134658 -1.494098 7.H -2.613441 -0.704991 -5.540934 8.O -2.809228 3.585349 -3.252285 9.C -2.122949 3.865357 1.246598 10.C -1.592867 3.045253 0.220383 11.C -0.558668 3.592032 -0.545487 12.C -0.093925 4.872799 -0.290957 13.N -0.598084 5.651124 0.673735 14.C -1.587378 5.149717 1.417171 15.C -1.896701 -2.500354 -0.199296 16.C -3.021824 -3.321314 -0.253633 17.C -2.890336 -4.690777 -0.061621 18.N -1.712671 -5.275235 0.180090 19.C -0.624469 -4.503345 0.245969 20.C -0.654492 -3.110253 0.070740 21.H -4.605378 -1.049830 -4.301930 22.N -4.569209 4.698153 -2.296031 23.C -3.618786 1.232089 -1.983766 24.C -3.944432 0.800224 -3.418451 25.C -3.751395 -0.701715 -3.716490 26.C -2.478528 -1.043863 -4.508831 27.C -1.169725 -0.439528 -3.990954 28.C -0.768629 -0.830013 -2.560733 29.C -4.221116 5.971682 -2.916310 30.C -5.692363 4.726844 -1.361119 31.O -4.160407 2.564965 -1.715673 32.C -3.770258 3.619955 -2.486342 33.H -3.781234 -1.272691 -2.786598 34.H -5.070021 6.344626 -3.492670 35.H -3.970336 6.711457 -2.151524 36.H -5.396617 5.166259 -0.403905 37.H -3.370921 5.833123 -3.574923 38.H 0.716176 5.286088 -0.882100 39.H -6.072195 3.726111 -1.190562 40.H -0.099632 3.017075 -1.337589 41.H -6.485181 5.339707 -1.790887 42.H -1.989569 5.785473 2.191836 43.H -1.524495 1.731376 -2.160761 44.H -6.056978 3.607142 3.417724 45.H -0.697365 -1.917108 -2.488536 46.H 0.245072 -0.445538 -2.393654 47.H -3.759539 -5.337583 -0.110244 48.H -0.359309 -0.756640 -4.652667 49.H -3.996496 -2.895952 -0.455978 50.H -1.205616 0.649622 -4.075280 51.H 0.316629 -4.990697 0.448018 52.H -2.379137 -2.133137 -4.555836 53.H -4.997207 1.056562 -3.557659 54.H -4.219973 0.620380 -1.311019 55.H -3.380388 1.404110 -4.127198 56.N -3.145645 3.379301 2.079521 57.N 0.488212 -2.300827 0.172425 58.C 1.808793 -2.661148 0.272103 59.H 0.303454 -1.308015 0.134269 60.H -3.223556 2.368192 2.085895 61.C -4.081695 4.088698 2.782702 62.O 2.191792 -3.830198 0.287455 63.C 2.777696 -1.504529 0.371225 64.H 3.236598 -1.524640 1.361236 65.H 2.313599 -0.531454 0.218616 66.H 3.566493 -1.649788 -0.366303 67.O -4.144910 5.319115 2.789817 68.C -5.044580 3.240919 3.584940 69.H -4.813665 3.367572 4.644568 70.H -4.993361 2.181261 3.339548 71.H -2.856313 -0.902329 1.504357 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 1c 1.C -1.824397 1.660583 -0.282345 2.N -1.504087 0.972670 0.753127 3.N -1.540497 -0.442380 0.740564 4.C -1.694070 -1.070365 -0.369057 5.C -2.000750 -0.435104 -1.703122 6.C -2.269424 1.089676 -1.616846 7.H -2.890180 -0.426372 -5.744303 8.O -3.078953 3.790820 -3.171471 9.C -2.080036 3.886252 0.946581 10.C -1.585723 3.130335 -0.135847 11.C -0.776919 3.790687 -1.060359 12.C -0.485382 5.136397 -0.891070 13.N -0.959129 5.860327 0.129084 14.C -1.738329 5.242879 1.019648 15.C -1.632393 -2.561447 -0.303197 16.C -2.571077 -3.337987 -0.990089 17.C -2.503655 -4.721711 -0.940173 18.N -1.560015 -5.378900 -0.254942 19.C -0.656850 -4.655433 0.406100 20.C -0.639638 -3.252857 0.423321 21.H -4.915117 -0.472089 -4.703469 22.N -4.753081 4.800343 -1.974582 23.C -3.763953 1.342095 -1.972176 24.C -4.172234 1.075277 -3.438975 25.C -4.105566 -0.369893 -3.977270 26.C -2.808182 -0.790349 -4.716450 27.C -1.444497 -0.302446 -4.197696 28.C -1.000236 -0.804658 -2.818226 29.C -4.489157 6.121317 -2.535813 30.C -5.775938 4.734369 -0.930259 31.O -4.231675 2.655668 -1.552494 32.C -3.953802 3.760631 -2.310007 33.H -4.361739 -1.080844 -3.188275 34.H -5.393368 6.508435 -3.009137 35.H -4.186464 6.814714 -1.746847 36.H -5.371578 5.035211 0.039956 37.H -3.697891 6.048870 -3.273526 38.H 0.154234 5.648751 -1.601350 39.H -6.176122 3.729346 -0.851965 40.H -0.360824 3.262655 -1.906991 41.H -6.583046 5.415531 -1.198929 42.H -2.112786 5.837999 1.840081 43.H -2.940873 -0.909689 -1.975784 44.H -5.653679 2.950705 3.436502 45.H -0.883435 -1.889560 -2.848684 46.H -0.018314 -0.386684 -2.578946 47.H -3.238113 -5.322749 -1.464665 48.H -0.685372 -0.618749 -4.917894 49.H -3.369835 -2.876349 -1.554004 50.H -1.420960 0.790169 -4.223800 51.H 0.095243 -5.197873 0.961346 52.H -2.796402 -1.882482 -4.788157 53.H -5.214205 1.399981 -3.489429 54.H -4.356774 0.689205 -1.328612 55.H -3.610642 1.737281 -4.093930 56.N -2.876204 3.279363 1.936152 57.N 0.331345 -2.553000 1.161191 58.C 1.647795 -2.900984 1.327506 59.H 0.038699 -1.634930 1.473866 60.H -2.713464 2.289820 2.064758 61.C -3.892527 3.852350 2.654848 62.O 2.132797 -3.938715 0.877165 63.C 2.476206 -1.900163 2.099706 64.H 3.031564 -2.429749 2.873597 65.H 1.880346 -1.111372 2.555411 66.H 3.199641 -1.451522 1.416363 67.O -4.230306 5.029087 2.527441 68.C -4.581247 2.927484 3.632672 69.H -4.419084 3.309942 4.641648 70.H -4.224424 1.900604 3.579270 71.H -1.675352 1.606931 -2.370141 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 2a 1.C -1.697633 1.625917 -0.846986 2.N -0.838221 0.963777 0.051689 3.N -1.011498 -0.358939 0.341987 4.C -1.502349 -1.084992 -0.609012 5.C -1.705946 -0.514088 -1.995731 6.C -2.260488 0.890734 -1.825063 7.H -0.540505 1.489129 0.860487 8.O -4.272745 3.979663 -3.484196 9.C -2.250430 3.500661 0.727911 10.C -1.873554 3.073879 -0.550622 11.N -1.598119 3.934274 -1.544072 12.C -1.710392 5.241907 -1.286026 13.C -2.081556 5.756480 -0.047703 14.C -2.356893 4.862153 0.981639 15.C -1.794390 -2.509731 -0.322250 16.N -2.215886 -3.256818 -1.358553 17.C -2.483757 -4.549979 -1.142112 18.C -2.347263 -5.167747 0.095258 19.C -1.907999 -4.393792 1.169092 20.C -1.632402 -3.051975 0.963121 21.H -3.117809 0.273125 -5.936563 22.N -5.457017 4.069065 -1.532857 23.C -3.446221 1.245300 -2.696545 24.C -3.169521 1.516065 -4.187547 25.C -2.653112 0.273269 -4.947309 26.C -1.132052 0.198702 -5.165150 27.C -0.230563 0.426398 -3.946822 28.C -0.360628 -0.564932 -2.785565 29.C -6.057751 5.348901 -1.890106 30.C -6.043395 3.383216 -0.383538 31.O -4.295928 2.217757 -2.004239 32.C -4.639584 3.457175 -2.437417 33.H -4.116822 1.820618 -4.627682 34.H -7.065142 5.215616 -2.298761 35.H -6.126458 5.971716 -0.997924 36.H -6.247165 4.122260 0.390796 37.H -5.440004 5.847024 -2.629732 38.H -1.487610 5.912608 -2.109851 39.H -5.357234 2.642890 0.011373 40.H -2.149705 6.826789 0.100987 41.H -6.985614 2.891912 -0.647910 42.H -2.655599 5.216641 1.960769 43.H -2.434909 -1.136627 -2.507202 44.H -0.862700 0.949031 -5.916046 45.H -0.219204 -1.589390 -3.141800 46.H 0.455081 -0.363355 -2.086721 47.H -2.826008 -5.118081 -2.001810 48.H 0.807386 0.393284 -4.291288 49.H -2.579337 -6.218875 0.211691 50.H -0.384652 1.438720 -3.563437 51.H -1.788755 -4.831322 2.153252 52.H -0.896876 -0.773676 -5.611163 53.H -3.013404 -0.638048 -4.464350 54.H -4.079452 0.351888 -2.677340 55.H -2.485255 2.354357 -4.302306 56.H -2.473575 2.777412 1.502327 57.H -1.300524 -2.419995 1.775007 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2a 1.C -2.141529 1.761965 -0.367085 2.N -2.211094 0.977414 0.654198 3.N -2.360409 -0.358108 0.373376 4.C -1.767877 -0.890854 -0.792424 5.C -1.664447 -0.093631 -1.874565 6.C -2.376074 1.243848 -1.777534 7.H -0.182097 -1.888455 1.187012 8.O -3.782979 3.544210 -3.373316 9.C -2.189582 3.807504 1.096678 10.C -1.820626 3.187830 -0.106511 11.N -1.146597 3.839671 -1.067908 12.C -0.810381 5.116170 -0.849216 13.C -1.132271 5.808897 0.311904 14.C -1.843161 5.133622 1.303109 15.C -1.247933 -2.277782 -0.652281 16.N -1.585219 -3.166026 -1.604728 17.C -1.121013 -4.414833 -1.489420 18.C -0.320614 -4.849776 -0.436491 19.C 0.020712 -3.932367 0.551541 20.C -0.448884 -2.628964 0.443252 21.H -4.819194 -1.353106 -4.215189 22.N -5.389721 4.387958 -1.973429 23.C -3.905084 1.084422 -2.032539 24.C -4.360131 0.593547 -3.413258 25.C -3.958512 -0.857929 -3.758290 26.C -2.777571 -0.994955 -4.736741 27.C -1.540468 -0.138769 -4.442974 28.C -0.840245 -0.395377 -3.098517 29.C -6.194559 4.248641 -0.760907 30.C -5.292737 5.731656 -2.533977 31.O -4.628113 2.301361 -1.647945 32.C -4.535734 3.423922 -2.410069 33.H -5.450524 0.664106 -3.395886 34.H -5.631112 4.537432 0.131585 35.H -7.060220 4.904249 -0.848905 36.H -6.295017 6.123032 -2.711774 37.H -6.539311 3.226440 -0.644645 38.H -0.255720 5.608054 -1.642515 39.H -4.747986 5.694269 -3.471076 40.H -0.838802 6.844192 0.431511 41.H -4.773978 6.406168 -1.845673 42.H -2.124459 5.635957 2.221205 43.H -2.276325 -0.916687 1.210111 44.H -3.128071 -0.733014 -5.740756 45.H -0.483365 -1.423420 -3.059870 46.H 0.047698 0.249591 -3.067185 47.H -1.406856 -5.105464 -2.276970 48.H -0.806481 -0.311242 -5.235304 49.H 0.021251 -5.876266 -0.397650 50.H -1.805214 0.919806 -4.514977 51.H 0.647065 -4.221744 1.386768 52.H -2.485669 -2.049003 -4.778176 53.H -3.743277 -1.413805 -2.844938 54.H -4.283802 0.378064 -1.293575 55.H -4.017089 1.280431 -4.184917 56.H -2.740267 3.250305 1.842061 57.H -1.970778 1.956554 -2.490071 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2a 1.C -1.967668 1.677300 -0.338448 2.N -1.604949 0.997493 0.687458 3.N -1.536902 -0.411425 0.634507 4.C -1.466053 -0.990779 -0.510283 5.C -1.698678 -0.329881 -1.844550 6.C -2.258963 1.108062 -1.712563 7.H -0.041004 -2.461661 1.277383 8.O -3.682982 3.735285 -3.163181 9.C -2.458389 3.746202 1.000552 10.C -1.912013 3.158412 -0.144366 11.N -1.270051 3.862619 -1.086979 12.C -1.148929 5.182057 -0.905197 13.C -1.665416 5.856041 0.197275 14.C -2.337283 5.118927 1.168341 15.C -1.270860 -2.470338 -0.487948 16.N -1.853745 -3.174391 -1.472920 17.C -1.703479 -4.501793 -1.467888 18.C -0.963446 -5.187438 -0.507221 19.C -0.350383 -4.453047 0.502994 20.C -0.506272 -3.072633 0.516555 21.H -4.299428 -0.677714 -5.085177 22.N -5.360729 4.307119 -1.715078 23.C -3.746887 1.089181 -2.153259 24.C -3.979158 0.882118 -3.666765 25.C -3.589787 -0.483085 -4.277173 26.C -2.177712 -0.613439 -4.910688 27.C -0.959242 0.059943 -4.249388 28.C -0.545040 -0.440271 -2.857987 29.C -5.531327 5.621980 -2.324377 30.C -6.387268 3.894853 -0.759408 31.O -4.512818 2.227099 -1.651548 32.C -4.459870 3.448065 -2.258885 33.H -5.054925 1.014586 -3.804713 34.H -6.381417 5.630440 -3.014223 35.H -5.712582 6.357957 -1.541061 36.H -6.646588 4.753186 -0.140475 37.H -4.631703 5.889452 -2.868251 38.H -0.612828 5.726317 -1.676310 39.H -6.017286 3.101024 -0.119957 40.H -1.544594 6.928166 0.286644 41.H -7.292138 3.549843 -1.269336 42.H -2.758605 5.604927 2.040206 43.H -1.731863 1.781864 -2.388414 44.H -2.238467 -0.198789 -5.921209 45.H -0.232323 -1.484042 -2.924870 46.H 0.318353 0.133862 -2.508572 47.H -2.195024 -5.044735 -2.269064 48.H -0.106720 -0.083396 -4.919517 49.H -0.869495 -6.264678 -0.559234 50.H -1.119982 1.141054 -4.222521 51.H 0.243566 -4.945393 1.263571 52.H -1.967908 -1.680097 -5.038808 53.H -3.768600 -1.284046 -3.556703 54.H -4.230668 0.268546 -1.619474 55.H -3.496492 1.685556 -4.217903 56.H -2.971221 3.134098 1.729849 57.H -2.483567 -0.969138 -2.243111 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 2b 1.C 0.950794 0.525277 0.775655 2.N 1.934416 -0.127527 1.559303 3.N 1.795744 -1.458940 1.851134 4.C 1.211441 -2.195021 0.960012 5.C 0.839074 -1.613654 -0.384076 6.C 0.307715 -0.200916 -0.156695 7.O -1.025413 1.534271 2.693398 8.O -0.785860 2.962347 -1.455710 9.C -0.123154 2.382496 2.117358 10.C 0.813771 1.965425 1.158868 11.N 1.715227 2.807827 0.635202 12.C 1.701042 4.085958 1.020388 13.C 0.796748 4.582186 1.956086 14.C -0.129739 3.716803 2.516005 15.C 0.999383 -3.622731 1.261726 16.N 0.381814 -4.354702 0.316586 17.C 0.171444 -5.652602 0.526431 18.C 0.570638 -6.305212 1.692795 19.C 1.208718 -5.571947 2.680400 20.C 1.433280 -4.211147 2.477918 21.O 2.060186 -3.506390 3.451513 22.N -2.742624 3.214437 -0.300866 23.C -0.941967 0.140879 -0.944684 24.C -0.836535 0.285069 -2.478773 25.C -0.470961 -1.012620 -3.229214 26.C 1.010262 -1.137764 -3.630336 27.C 2.051997 -0.794645 -2.560232 28.C 2.088393 -1.681667 -1.313307 29.C -2.850398 4.624098 -0.659480 30.C -3.910676 2.636565 0.360427 31.O -1.729113 1.205477 -0.328289 32.C -1.686648 2.498827 -0.766401 33.H -1.063045 0.711153 2.179231 34.H -3.571513 4.767696 -1.469979 35.H -3.189283 5.189720 0.209340 36.H -4.178560 3.255916 1.217780 37.H -1.881522 4.994311 -0.976410 38.H 2.442349 4.736924 0.569745 39.H -3.697266 1.632174 0.703706 40.H 0.820500 5.627102 2.239448 41.H -4.763907 2.608907 -0.324282 42.H -0.852655 4.052764 3.249423 43.H 0.055309 -2.235967 -0.806166 44.H 1.186178 -0.469755 -4.479962 45.H 2.228931 -2.728016 -1.599098 46.H 2.966256 -1.396126 -0.728505 47.H -0.331774 -6.198499 -0.264890 48.H 3.040282 -0.849192 -3.026370 49.H 0.384042 -7.364258 1.818943 50.H 1.930203 0.247151 -2.250435 51.H 1.537816 -6.029483 3.605810 52.H 1.188505 -2.152832 -4.000120 53.H 2.129321 -2.567896 3.130159 54.H -1.600989 -0.718379 -0.782221 55.H -0.147910 1.083504 -2.739873 56.H -1.828657 0.606563 -2.803059 57.H -1.059612 -1.045500 -4.148976 58.H -0.790486 -1.885115 -2.655315 59.H 2.257317 0.387505 2.366030 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2b 1.C -2.426386 1.689337 -0.207788 2.N -2.786019 0.844526 0.707724 3.N -2.916617 -0.468691 0.336984 4.C -2.060291 -0.959267 -0.674576 5.C -1.665058 -0.119483 -1.650266 6.C -2.326910 1.250559 -1.661225 7.O -2.899352 2.722705 2.508170 8.O -3.180060 3.538124 -3.699550 9.C -2.402490 3.528084 1.536141 10.C -2.147695 3.076146 0.214635 11.N -1.625837 3.898159 -0.711024 12.C -1.364086 5.163267 -0.393337 13.C -1.611537 5.692511 0.872753 14.C -2.134370 4.859426 1.849378 15.C -1.707936 -2.404308 -0.549005 16.N -2.701462 -3.283123 -0.755420 17.C -2.437633 -4.588358 -0.662210 18.C -1.169337 -5.082448 -0.361513 19.C -0.139542 -4.185520 -0.125590 20.C -0.411265 -2.820685 -0.206222 21.O 0.604894 -1.947596 0.057074 22.N -4.854230 4.638023 -2.590471 23.C -3.764853 1.197056 -2.271329 24.C -3.972761 0.688118 -3.706179 25.C -3.580952 -0.780698 -3.966836 26.C -2.237301 -0.956074 -4.697573 27.C -1.058248 -0.143943 -4.152319 28.C -0.644308 -0.458976 -2.707207 29.C -4.725630 5.829893 -3.421480 30.C -6.013613 4.590555 -1.702446 31.O -4.431027 2.488730 -2.091670 32.C -4.081394 3.555832 -2.865430 33.H -2.978154 1.813353 2.113119 34.H -5.535124 5.884217 -4.156369 35.H -4.772186 6.717196 -2.789051 36.H -6.158581 5.580926 -1.271796 37.H -3.774653 5.807927 -3.942493 38.H -0.942619 5.784095 -1.177125 39.H -5.851601 3.879239 -0.900223 40.H -1.393447 6.731595 1.086274 41.H -6.922282 4.313498 -2.246210 42.H -2.335553 5.215836 2.852807 43.H -3.023825 -1.063212 1.147409 44.H -2.376728 -0.669995 -5.745221 45.H -0.372491 -1.513946 -2.632647 46.H 0.267914 0.111351 -2.493855 47.H -3.266460 -5.265427 -0.837847 48.H -0.189061 -0.326338 -4.790210 49.H -0.996714 -6.150108 -0.309545 50.H -1.273290 0.923947 -4.243392 51.H 0.860703 -4.519201 0.122556 52.H -1.974293 -2.019120 -4.703942 53.H 0.278191 -1.036966 -0.036526 54.H -4.360604 0.558713 -1.618118 55.H -3.467053 1.343854 -4.410459 56.H -5.044199 0.806534 -3.885531 57.H -4.353658 -1.237863 -4.589943 58.H -3.582743 -1.344906 -3.033201 59.H -1.734318 1.973673 -2.214122 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2b 1.C 0.546677 0.636169 1.166150 2.N 0.671782 -0.081810 2.236669 3.N 0.670487 -1.469807 2.186836 4.C 0.854410 -2.089752 1.063268 5.C 0.921389 -1.405754 -0.278974 6.C 0.414453 0.057871 -0.225723 7.O 0.543137 1.977633 3.779330 8.O -1.451058 2.746179 -2.019636 9.C 0.652065 2.693367 2.640111 10.C 0.672901 2.095528 1.351784 11.N 0.836288 2.834314 0.240545 12.C 0.949736 4.152085 0.341262 13.C 0.898995 4.822616 1.567191 14.C 0.748801 4.084560 2.726369 15.C 0.897912 -3.564637 1.127316 16.N 0.884224 -4.222285 -0.048532 17.C 0.939834 -5.547216 -0.055557 18.C 1.021654 -6.307441 1.116634 19.C 1.024939 -5.657584 2.336000 20.C 0.946177 -4.261120 2.363304 21.O 0.917676 -3.636501 3.558595 22.N -2.721511 3.218418 -0.179120 23.C -0.994396 0.093815 -0.891340 24.C -0.937261 -0.000873 -2.430937 25.C -0.475042 -1.351742 -3.029056 26.C 1.028313 -1.535017 -3.381962 27.C 2.137852 -0.970983 -2.471384 28.C 2.252996 -1.536013 -1.045934 29.C -3.118750 4.519850 -0.705306 30.C -3.432539 2.759025 1.012242 31.O -1.827610 1.175909 -0.381325 32.C -1.951218 2.407665 -0.953419 33.H 0.586672 1.014383 3.500046 34.H -4.136593 4.488594 -1.107079 35.H -3.085634 5.256989 0.097430 36.H -3.581238 3.612118 1.673514 37.H -2.435584 4.815298 -1.494187 38.H 1.082760 4.703234 -0.583465 39.H -2.854375 2.006098 1.536791 40.H 0.986591 5.901316 1.603413 41.H -4.412551 2.342335 0.759400 42.H 0.718561 4.555119 3.701866 43.H 0.212742 -1.992106 -0.856443 44.H 1.056824 0.691562 -0.832638 45.H 2.527901 -2.589399 -1.090464 46.H 3.049335 -1.008972 -0.511889 47.H 0.919135 -6.032904 -1.025580 48.H 3.091255 -1.159573 -2.973313 49.H 1.072960 -7.387743 1.062542 50.H 2.049850 0.117932 -2.437291 51.H 1.074830 -6.201427 3.271577 52.H 1.200398 -2.605857 -3.528433 53.H 0.803137 -2.659035 3.355360 54.H -1.545407 -0.773680 -0.522648 55.H -0.331938 0.811389 -2.826759 56.H -1.955762 0.182233 -2.776520 57.H -1.013145 -1.471292 -3.972774 58.H -0.830363 -2.176982 -2.407760 59.H 1.186121 -1.073754 -4.361378 1,4-tautomer of IEDDA adducts of TCO 9 and tetrazine 2c 1.C -1.424065 1.723257 -1.075966 2.N -0.319758 1.056502 -0.499336 3.N -0.430131 -0.252043 -0.111187 4.C -1.224691 -1.000009 -0.810175 5.C -1.866655 -0.447842 -2.065924 6.C -2.300318 0.981500 -1.774134 7.H -2.381400 0.744717 -6.130784 8.O -3.892632 4.201268 -2.750011 9.C -1.917810 3.783231 0.333092 10.C -1.397377 3.201710 -0.837474 11.N -0.762831 3.919998 -1.771370 12.C -0.633448 5.237006 -1.588254 13.C -1.130800 5.896828 -0.470103 14.C -1.785277 5.161978 0.506433 15.C -1.450993 -2.418873 -0.432553 16.N -2.246182 -3.091760 -1.281709 17.C -2.530372 -4.373698 -1.063614 18.C -2.030887 -5.074282 0.027174 19.C -1.205763 -4.411802 0.923079 20.C -0.893567 -3.063877 0.711640 21.H -4.523673 0.204970 -5.343962 22.N -5.576507 4.223317 -1.201445 23.C -3.694716 1.339068 -2.238838 24.C -3.932906 1.518555 -3.750744 25.C -3.754198 0.220469 -4.568252 26.C -2.395101 0.062950 -5.273979 27.C -1.133659 0.346080 -4.450512 28.C -0.858637 -0.563587 -3.248725 29.C -5.885079 5.631257 -1.423568 30.C -6.423595 3.538055 -0.228840 31.O -4.296526 2.386917 -1.411043 32.C -4.544825 3.649115 -1.871992 33.H -3.964536 -0.648645 -3.940481 34.H -6.872414 5.735437 -1.880841 35.H -5.889029 6.163640 -0.469761 36.H -6.217158 3.896285 0.783437 37.H -5.138417 6.067599 -2.077620 38.H -0.110789 5.785096 -2.365486 39.H -6.261241 2.467839 -0.269605 40.H -1.012118 6.968053 -0.367722 41.H -7.470263 3.748553 -0.458310 42.H -2.188349 5.639140 1.386719 43.H -2.736349 -1.056307 -2.289165 44.H -4.189757 2.547554 3.957582 45.H -0.834256 -1.611096 -3.562002 46.H 0.140477 -0.325327 -2.875697 47.H -3.180020 -4.857203 -1.786142 48.H -0.274672 0.264956 -5.123485 49.H -2.280189 -6.117607 0.174592 50.H -1.144219 1.385253 -4.110498 51.H -0.796901 -4.915737 1.783395 52.H -2.336628 -0.948027 -5.690862 53.H -4.967874 1.851140 -3.852284 54.H -4.302165 0.474855 -1.951398 55.H -3.306191 2.313526 -4.146939 56.N -2.591308 2.967123 1.264564 57.N -0.060918 -2.339900 1.572990 58.C 0.549425 -2.735852 2.733101 59.H 0.092904 -1.378521 1.268288 60.H -3.026051 2.139368 0.880853 61.C -2.636190 3.126476 2.625145 62.O 0.454357 -3.866053 3.217368 63.C 1.372634 -1.660522 3.408487 64.H 0.949960 -1.471260 4.396426 65.H 1.406833 -0.726988 2.849628 66.H 2.387285 -2.035102 3.547013 67.O -2.086532 4.060355 3.208824 68.C -3.408907 2.062295 3.370976 69.H -2.730363 1.566725 4.066546 70.H -3.861447 1.317361 2.718629 71.H 0.225900 1.591150 0.161485 2,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2c 1.C -2.115318 1.679083 -0.157480 2.N -2.483932 0.920878 0.822494 3.N -2.764300 -0.387532 0.518681 4.C -2.047318 -1.008943 -0.527395 5.C -1.638758 -0.256680 -1.565801 6.C -2.169265 1.167964 -1.589951 7.H -2.554461 -0.677449 -5.647756 8.O -3.056680 3.609569 -3.393332 9.C -2.065130 3.823063 1.263658 10.C -1.654408 3.062874 0.132732 11.N -0.800351 3.566137 -0.770751 12.C -0.321368 4.799841 -0.616316 13.C -0.678059 5.613455 0.451595 14.C -1.559921 5.119181 1.400835 15.C -1.857423 -2.484403 -0.366360 16.N -2.944948 -3.228171 -0.598647 17.C -2.858619 -4.557034 -0.478890 18.C -1.677966 -5.199156 -0.126000 19.C -0.544440 -4.443139 0.132902 20.C -0.623791 -3.050535 0.024359 21.H -4.536508 -1.098795 -4.420373 22.N -4.751685 4.647024 -2.253847 23.C -3.648863 1.203411 -2.084005 24.C -3.949636 0.770489 -3.524417 25.C -3.699610 -0.722832 -3.826839 26.C -2.411080 -1.013727 -4.615712 27.C -1.127037 -0.362331 -4.092107 28.C -0.718224 -0.738959 -2.660329 29.C -4.504447 5.939252 -2.882403 30.C -5.784695 4.631769 -1.220975 31.O -4.256464 2.503297 -1.790405 32.C -3.948318 3.592347 -2.548499 33.H -3.711405 -1.299772 -2.900453 34.H -5.415337 6.293533 -3.369723 35.H -4.205775 6.676119 -2.131865 36.H -5.449339 5.169007 -0.329032 37.H -3.716517 5.838362 -3.620230 38.H 0.369163 5.150746 -1.376291 39.H -6.036745 3.613996 -0.948832 40.H -0.273169 6.613386 0.543620 41.H -6.677000 5.129190 -1.604575 42.H -1.864337 5.718143 2.243880 43.H -2.884863 -0.935968 1.358596 44.H -5.509519 3.353687 4.141993 45.H -0.598703 -1.822418 -2.589437 46.H 0.275311 -0.308851 -2.483236 47.H -3.762921 -5.122081 -0.677088 48.H -0.303477 -0.646257 -4.752975 49.H -1.643815 -6.278875 -0.051414 50.H -1.205337 0.724943 -4.171381 51.H 0.385592 -4.906570 0.418030 52.H -2.270359 -2.098545 -4.665398 53.H -5.010471 0.988324 -3.669653 54.H -4.222799 0.553110 -1.423885 55.H -3.404673 1.398225 -4.226379 56.N -2.940778 3.255718 2.201476 57.N 0.457406 -2.189888 0.273982 58.C 1.713385 -2.483530 0.743479 59.H 0.265877 -1.213030 0.098609 60.H -3.041896 2.248826 2.104520 61.C -3.686754 3.873401 3.168274 62.O 2.081128 -3.622927 1.027543 63.C 2.637316 -1.293601 0.871518 64.H 3.088517 -1.307638 1.863266 65.H 2.140150 -0.337895 0.713787 66.H 3.437720 -1.401595 0.137406 67.O -3.691668 5.090787 3.363695 68.C -4.512503 2.932654 4.018657 69.H -4.051638 2.867122 5.006617 70.H -4.587823 1.930127 3.600634 71.H -1.562959 1.809231 -2.221193 4,5-tautomer of IEDDA adducts of TCO 9 and tetrazine 2c 1.C 0.598524 0.713292 0.282713 2.N 0.991825 0.039220 1.302189 3.N 0.946154 -1.370813 1.294476 4.C 0.817662 -2.005181 0.180121 5.C 0.507053 -1.363120 -1.149218 6.C 0.100125 0.122195 -1.015829 7.H -0.412504 -1.203868 -5.153239 8.O -1.300428 2.872335 -2.280638 9.C 0.467462 2.975231 1.481344 10.C 0.825223 2.192141 0.359834 11.N 1.437229 2.714234 -0.709160 12.C 1.714952 4.017553 -0.727257 13.C 1.375208 4.869641 0.317603 14.C 0.742925 4.344704 1.434289 15.C 0.860716 -3.498767 0.222788 16.N 0.155217 -4.104482 -0.745610 17.C 0.138122 -5.431789 -0.822087 18.C 0.846084 -6.239370 0.063505 19.C 1.582227 -5.641814 1.072332 20.C 1.596486 -4.245341 1.182706 21.H -2.418227 -1.493238 -4.118018 22.N -2.869164 3.495552 -0.733386 23.C -1.427402 0.221863 -1.277226 24.C -1.829180 0.039897 -2.756329 25.C -1.620168 -1.357357 -3.384141 26.C -0.294345 -1.623250 -4.149793 27.C 1.045765 -1.076550 -3.619982 28.C 1.543916 -1.600533 -2.264314 29.C -2.879325 4.887287 -1.169104 30.C -3.726855 3.180316 0.406425 31.O -2.042010 1.405939 -0.686783 32.C -2.015300 2.616920 -1.317401 33.H -1.799041 -2.134403 -2.638083 34.H -3.875509 5.161577 -1.523874 35.H -2.616788 5.542949 -0.334924 36.H -3.312158 3.593635 1.330506 37.H -2.161411 5.020876 -1.970577 38.H 2.222021 4.394398 -1.609193 39.H -3.838956 2.108233 0.513796 40.H 1.608982 5.925602 0.262818 41.H -4.709424 3.625204 0.240621 42.H 0.469090 4.974013 2.266292 43.H -0.365818 -1.933480 -1.454306 44.H 0.596461 0.719808 -1.779032 45.H 1.746086 -2.670036 -2.337670 46.H 2.487886 -1.108495 -2.011581 47.H -0.456595 -5.866369 -1.618603 48.H 1.809985 -1.316067 -4.364737 49.H 0.815749 -7.317437 -0.031207 50.H 1.002838 0.015628 -3.603085 51.H 2.140923 -6.233059 1.779770 52.H -0.206338 -2.705233 -4.288530 53.H -2.898482 0.263526 -2.789907 54.H -1.907278 -0.566019 -0.693333 55.H -1.335643 0.798075 -3.360356 56.N -0.119819 2.362554 2.601816 57.N 2.291527 -3.580836 2.199306 58.C 3.319912 -4.040966 2.979246 59.H 2.016231 -2.604638 2.296494 60.H 0.069709 1.371377 2.681095 61.C -0.929043 2.929022 3.550181 62.O 3.768229 -5.187097 2.919697 63.C 3.896292 -3.014816 3.929201 64.H 3.951639 -3.451756 4.926100 65.H 3.320073 -2.092224 3.967841 66.H 4.914085 -2.785499 3.607859 67.O -1.268815 4.112545 3.535907 68.C -1.386282 1.983930 4.638793 69.H -1.019533 2.357865 5.595950 70.H -1.038641 0.962191 4.497662 71.H -2.476248 1.994049 4.673980