:::::::::::::: tableS5.ascii :::::::::::::: The following xyz co-ordinate sets are in XMOL- or MOLDEN-readable format: :::::::::::::: ts1.coor :::::::::::::: 4 cis-trn.log H -1.154086 -0.224583 0.842040 O -1.101886 -0.143040 -0.112654 N 0.212113 0.500398 0.014150 O 1.060548 -0.266735 -0.004983 :::::::::::::: ts2.coor :::::::::::::: 4 hno2ts.log H -1.073354 0.818552 0.000000 N 0.000000 0.362901 0.000000 O 1.122675 0.035849 0.000000 O -0.988506 -0.455706 0.000000 :::::::::::::: ts3.coor :::::::::::::: 5 h2onots.log H 2.634818 -0.181972 0.000000 H 1.809310 -0.461237 0.000000 O 0.600592 -0.723957 0.000000 N 0.000000 0.493770 0.000000 O -1.156108 0.372309 0.000000 :::::::::::::: ts4.coor :::::::::::::: 5 h2onocists.log H -0.106715 -2.161546 0.000000 H -0.570898 -1.290144 0.000000 O -0.996924 -0.223783 0.000000 N 0.000000 0.585905 0.000000 O 1.081625 0.142578 0.000000 :::::::::::::: ts5.coor :::::::::::::: 5 o2nh2ts.log H 0.000000 0.000000 2.488362 H 0.000000 0.000000 1.308025 N 0.000000 0.000000 0.185416 O 0.000000 1.076651 -0.318394 O 0.000000 -1.076651 -0.318394 :::::::::::::: ts6.coor :::::::::::::: 6 o2honocists.log O -1.084547 -1.243688 0.000000 O 0.046025 -1.767132 0.000000 H 0.753131 -0.882661 0.000000 O 1.113591 0.325188 0.000000 N 0.000000 0.876258 0.000000 O -0.169211 2.029238 0.000000 :::::::::::::: ts6b.coor :::::::::::::: 6 o2honots.log H 0.000000 0.642140 0.000000 O -0.377827 1.680101 0.000000 O 0.594780 2.452364 0.000000 O -0.307381 -2.503482 0.000000 O 0.490118 -0.532142 0.000000 N -0.456789 -1.345267 0.000000 :::::::::::::: ts7.coor :::::::::::::: 6 cishono-o2-trnts.log O 2.065236 -0.310337 -0.460242 O 1.448342 0.065003 0.552789 H 0.459084 0.481072 0.270626 O -0.678869 0.995974 -0.083898 N -1.597964 0.174530 -0.153051 O -1.493876 -0.963488 0.091442 :::::::::::::: ts7b.coor :::::::::::::: 6 o2-cishonots.log O 1.520632 -0.023068 0.000000 O 1.093135 1.161451 0.000000 H 0.000000 1.025903 0.000000 O -1.237157 0.578730 0.000000 N -1.293497 -0.658222 0.000000 O -0.244800 -1.269408 0.000000 :::::::::::::: ts8.coor :::::::::::::: 6 o2hno2ts.log H 0.000000 0.660683 0.000000 N 0.781285 -0.472029 0.000000 O 0.102396 -1.443102 0.000000 O 1.956992 -0.335700 0.000000 O -0.842452 1.380374 0.000000 O -1.900560 0.728868 0.000000 :::::::::::::: ts9.coor :::::::::::::: 6 ho2no2ts.log O -1.843978 0.178336 -0.157740 O -0.973877 -0.789203 0.080194 N 0.796637 0.054042 0.001761 H -2.044986 0.560178 0.698546 O 1.661370 -0.726113 -0.028894 O 0.715051 1.219671 0.017581 :::::::::::::: ts10.coor :::::::::::::: 7 no2-hchots.log O 2.065990 1.104081 0.000000 C 1.010868 1.603276 0.000000 H 0.000000 0.946658 0.000000 H 0.821911 2.689455 0.000000 O -1.103116 0.123428 0.000000 N -0.556814 -1.070481 0.000000 O -1.336552 -1.947809 0.000000 :::::::::::::: ts11.coor :::::::::::::: 7 no2-hchocists.log O -2.253418 -0.046213 -0.399327 C -1.419504 -0.040129 0.414494 H -0.304003 0.567944 0.225285 H -1.473433 -0.544809 1.392344 O 0.883696 1.048895 0.032193 N 1.657414 0.061270 -0.116455 O 1.206292 -1.029089 -0.044042 :::::::::::::: ts12.coor :::::::::::::: 7 o2n-hchots.log O -1.463140 1.981277 0.000000 C -0.353190 1.633742 0.000000 H 0.000000 0.286157 0.000000 H 0.532599 2.296467 0.000000 N 0.444149 -0.899179 0.000000 O 1.634780 -0.970035 0.000000 O -0.361952 -1.772595 0.000000 :::::::::::::: ts13.coor :::::::::::::: 6 onohohts.log O -1.880210 -0.108210 0.046425 N -0.763214 -0.409174 -0.052547 O 0.041401 0.686738 -0.002165 H 1.125718 0.348704 -0.251936 O 2.084015 -0.241625 -0.075050 H 2.255131 -0.179712 0.866089 :::::::::::::: ts13b.coor :::::::::::::: 6 onohohtsB.log O -1.850194 -0.156633 -0.017860 N -0.711041 -0.382327 0.032250 O 0.025126 0.748127 -0.012176 H 1.140993 0.440091 0.155047 O 2.081246 -0.175922 -0.011557 H 1.786871 -1.088380 -0.048057 :::::::::::::: ts14.coor :::::::::::::: 6 onohohcists.log O 0.400558 1.048419 -0.015520 N 1.100521 0.084014 -0.009185 O 0.529781 -1.029371 0.027929 H -0.599733 -0.758037 0.032399 O -1.601504 -0.064113 -0.089531 H -1.734592 0.530462 0.648869 :::::::::::::: ts15.coor :::::::::::::: 6 o2nhohts.log O 1.156858 0.757569 0.000000 N 0.000000 0.471471 0.000000 O -0.953703 1.179714 0.000000 H -0.227188 -0.619014 0.000000 O -0.257668 -1.989077 0.000000 H 0.663291 -2.266920 0.000000 :::::::::::::: ts16.coor :::::::::::::: 6 hsh-ono-ts.log H -0.645560 0.509086 0.136753 S -1.980583 -0.067511 -0.017900 H -1.533186 -1.317192 0.150546 O 0.642547 0.791539 0.013997 N 1.298100 -0.371837 0.005309 O 2.455124 -0.230145 -0.018754 :::::::::::::: ts16b.coor :::::::::::::: 6 hsh-ono-tsB.log H -0.638905 0.378274 -0.266722 S -1.974717 -0.166436 -0.036501 H -2.200523 0.646586 1.001875 O 0.626669 0.726014 -0.090510 N 1.351746 -0.396131 0.011838 O 2.494917 -0.174635 0.061260 :::::::::::::: ts17.coor :::::::::::::: 6 hsh-ono-cists.log H 0.234736 -0.813813 0.046123 S 1.560685 -0.022024 -0.071513 H 1.497903 0.517818 1.149884 O -1.031900 -1.039103 0.034523 N -1.577311 0.069179 -0.007417 O -0.925902 1.059619 -0.034508 :::::::::::::: ts18.coor :::::::::::::: 6 hsh-no2-ts.log H 0.000000 0.201339 0.000000 N 0.376201 -0.955801 0.000000 O -0.492834 -1.758453 0.000000 O 1.551814 -1.073371 0.000000 S -0.578744 1.739982 0.000000 H -1.845340 1.304152 0.000000 :::::::::::::: ts19.coor :::::::::::::: 9 onohch2ohts.log H -2.430530 1.067760 -0.407533 C -1.745873 0.471916 0.180270 H -1.839852 0.639919 1.251282 H -0.639911 0.905961 -0.062686 O 0.718387 0.979528 -0.191909 N 1.062048 -0.248038 0.104961 O 2.218497 -0.448026 0.043286 O -1.797989 -0.828242 -0.211700 H -1.159963 -1.334949 0.285174 :::::::::::::: ts19b.coor :::::::::::::: 9 onohch2ohtransts.log H 1.836539 0.748761 1.291516 C 1.594969 0.498176 0.267495 H 1.329513 1.367953 -0.328587 H 0.559390 -0.104899 0.345923 O -0.708367 -0.635171 0.374469 N -1.438382 0.332510 -0.145904 O -2.578417 0.058453 -0.204066 O 2.576373 -0.291655 -0.257357 H 2.456715 -0.381457 -1.196867 :::::::::::::: ts20.coor :::::::::::::: 9 onohch2ohcists.log H -1.168423 1.166347 -0.895962 C -1.290597 0.565754 -0.007016 H -1.155382 1.118815 0.916707 H -0.260222 -0.207595 -0.030231 O 0.739048 -1.006499 -0.024703 N 1.809381 -0.316860 0.003326 O 1.714769 0.859950 0.022535 O -2.419618 -0.186888 -0.088469 H -2.611657 -0.586573 0.753398 :::::::::::::: ts21.coor :::::::::::::: 9 o2nhch2ohts.log O -1.964503 0.371949 -0.357875 C -1.491930 -0.738915 0.251113 H -1.551485 -0.760731 1.335319 H -0.107801 -0.654663 0.083346 H -1.821228 -1.636522 -0.249135 H -1.617335 1.149362 0.074069 N 0.992851 -0.051974 0.013868 O 0.859689 1.125745 0.193951 O 1.992247 -0.660211 -0.191995 :::::::::::::: ts22.coor :::::::::::::: 9 ch3ohonots.log O -2.223028 -0.458753 -0.024528 N -1.068657 -0.261691 -0.084671 O -0.635070 0.921725 0.129877 H 0.574491 0.890995 0.103947 O 1.643519 0.608665 -0.151529 C 1.844640 -0.722442 0.078604 H 0.901915 -1.243245 -0.197233 H 2.640209 -1.109023 -0.548761 H 2.012781 -0.945340 1.132563 :::::::::::::: ts23.coor :::::::::::::: 9 ch3ohonocists.log O 0.814475 1.054114 -0.142534 N 1.527195 0.157168 0.196236 O 1.048484 -0.997792 0.132375 H -0.074239 -0.816447 -0.312377 O -1.030270 -0.258272 -0.672366 C -1.841621 0.120639 0.398935 H -1.376453 -0.101260 1.354727 H -2.092190 1.172601 0.335176 H -2.759267 -0.463308 0.315411 :::::::::::::: ts24.coor :::::::::::::: 9 ch3ohno2ts.log H 1.602428 -0.952833 0.000000 C 2.110657 0.017963 0.000000 H 2.722794 0.069111 0.897071 O 1.150172 1.014861 0.000000 H 2.722794 0.069111 -0.897071 H 0.000000 0.529895 0.000000 N -0.967136 -0.141300 0.000000 O -0.770709 -1.318574 0.000000 O -1.997214 0.449467 0.000000 :::::::::::::: ts25.coor :::::::::::::: 5 brhonots.log Br -1.200130 -0.261523 0.000000 H 0.000000 0.943720 0.000000 O 1.163508 1.227838 0.000000 N 1.590323 0.064409 0.000000 O 2.695527 -0.257998 0.000000 :::::::::::::: ts26.coor :::::::::::::: 5 brhonocists.log Br -1.047050 -0.438264 0.000000 H 0.000000 0.863786 0.000000 O 1.003970 1.537502 0.000000 N 1.961639 0.764967 0.000000 O 1.860438 -0.397415 0.000000 :::::::::::::: ts27.coor :::::::::::::: 5 brhno2ts.log Br 0.000000 0.000000 1.306230 H 0.000000 0.000000 -0.459294 N 0.000000 0.000000 -1.635215 O 0.000000 1.079014 -2.113266 O 0.000000 -1.079014 -2.113266 :::::::::::::: ts28.coor :::::::::::::: 5 cis-ihonots.log I 1.659777 1.768587 0.000000 H 0.000000 1.054903 0.000000 O -1.093161 0.340007 0.000000 N -0.778880 -0.851284 0.000000 O 0.322376 -1.274511 0.000000 :::::::::::::: ts29.coor :::::::::::::: 5 ihno2ts.log I 0.000000 0.000000 2.650175 H 0.000000 0.000000 0.834211 N 0.000000 0.000000 -0.513660 O 0.000000 1.091429 -0.986863 O 0.000000 -1.091429 -0.986863 :::::::::::::: ts30.coor :::::::::::::: 7 onohono-ts-c2v.log O 0.000000 1.175741 1.003590 H 0.000000 0.000000 1.192614 O 0.000000 -1.175741 1.003590 N 0.000000 1.213956 -0.252514 N 0.000000 -1.213956 -0.252514 O 0.000000 -2.205562 -0.857179 O 0.000000 2.205562 -0.857179 :::::::::::::: ts30b.coor :::::::::::::: 7 ono-h-ono-c2hBts.log H 0.000000 0.000000 0.000000 O 0.000000 1.180820 0.000000 O 0.000000 -1.180820 0.000000 N 1.211918 1.525352 0.000000 N -1.211918 -1.525352 0.000000 O 1.536451 2.642291 0.000000 O -1.536451 -2.642291 0.000000 :::::::::::::: ts31.coor :::::::::::::: 7 ono-h-ono-csts.log H 0.000000 1.104230 0.000000 O -1.229340 1.266045 0.000000 O 1.112496 0.799500 0.000000 N -1.846105 0.182766 0.000000 N 1.066005 -0.463464 0.000000 O -1.216610 -0.840926 0.000000 O 2.016042 -1.117037 0.000000 :::::::::::::: ts32.coor :::::::::::::: 7 ono-h-no2-ts.log N -1.248310 0.425776 0.000000 H 0.000000 0.838672 0.000000 O 1.153387 0.722058 0.000000 O -2.199739 1.137551 0.000000 O -1.240642 -0.784796 0.000000 N 1.257640 -0.534141 0.000000 O 2.278830 -1.084828 0.000000 :::::::::::::: ts33.coor :::::::::::::: 7 ono-h-ono-c2hts.log H 0.000000 0.000000 0.000000 O 0.000000 1.197546 0.000000 O 0.000000 -1.197546 0.000000 N 1.177581 1.634670 0.000000 N -1.177581 -1.634670 0.000000 O 2.105140 0.926781 0.000000 O -2.105140 -0.926781 0.000000 :::::::::::::: ts34.coor :::::::::::::: 7 cisono-h-no2-ts.log H 0.000000 0.562293 0.000000 N -1.189828 0.190559 0.000000 O 1.179748 0.916577 0.000000 O -1.665660 0.048799 1.077576 O -1.665660 0.048799 -1.077576 N 1.923857 -0.085133 0.000000 O 1.509297 -1.176711 0.000000