table 1 pm3 data on configuration of pairs arising from quean1… · web view · 2012-03-07role...

SUPPORTING INFORMATION

Role of wobble base pair geometry for codon degeneracy:

Purine-type bases at the anticodon wobble position

Gunajyoti Das, R. H. Duncan Lyngdoh*Department of Chemistry, North-Eastern Hill University,

Shillong 793022, Meghalaya, India

* Author to whom correspondence should be addressed [email protected] (Phone: +91-9436333332)

Contents:

1. General computational details…………………………………………………..……………S1.

2. Total energies (in Hartree) at b3lyp/6-31g(d,p) and values of Zero-point correction and NImag from

vibrational frequency analysis in gas phase………………………………………..…………S2-3.

3. Total energies (in Hartree) at b3lyp/6-31g(d,p) and values of Zero-point correction and NImag from

vibrational frequency analysis in solvent phase………………………………………………S4-5.

4. Cartesian coordinates of optimized structures at b3lyp/6-31g(d,p) in gas phase as well as in solvent

phase………………………………………………………………………………...…………..…S6-60.

5. Hydrogen bond geometry data for wobble pairs…… …….. S61-65.

6. Full list of authors in Gaussian03 reference………………….……………………….…..S66.

mailto:[email protected]

S1

1. General computational details:

For all the individual bases and their H-bonded base pairs, calculations at the B3LYP/6-31G(d,p) level

were performed to get the fully optimized geometries and the corresponding total energies in gas as well

as solvent phase. Vibrational frequency analyses confirmed optimized geometries as true minima. Zero

point vibrational energy (ZPVE) corrections were also applied to the total energies of all these systems,

employing a correction factor of 0.9613. This Supplementary Data contains the Cartesian coordinates of

all optimized structures at the B3LYP/6-31g(d,p) level in gas phase as well as in solvent phase.

S2

2. Total electronic energies (in hartree) at the B3LYP/6-31g(d,p) level and values of zero-point

energy correction along with NImag from vibrational frequency analyses in GAS PHASE

____________________________________________________________________________________

Sl No. Systems Total Energy Zero-point correction NImag ____________________________________________________________________________________

Base Pairs

1 Gua:Ade (WC/WC) -1088.5547110 0.286996 0

Gua:Ade (WC/H) -1088.5536776 0.287158 0

2 Gua:Gua (H/WC) -1163.7831473 0.291213 0

Gua:Gua (WC/SE) -1163.7861104 0.290147 0

3 Gua:Ura (WC/WC) -1036.0444119 0.261178 0

4 Gua:Cyt (WC/WC) -1016.1819598 0.273513 0

5 Ino:Ade (WC/WC) -1033.1840427 0.270049 0

Ino:Ade (WC/H) -1033.1825832 0.270012 0

6 Ino:Gua (H/WC) -1108.4121909 0.274822 0

Ino:Gua (WC/SE) -1108.4136481 0.274370 0

Ino:Gua (WC/H) -1108.4084011 0.274213 0

7 Ino:Ura (WC/WC) -980.6728097 0.244541 0

8 Ino:Cyt (WC/WC) -960.8018748 0.256620 0

9 Que:Ade (WC/WC) -1511.7431830 0.451725 0

Que:Ade (WC/H) -1511.7420858 0.451765 0

10 Que:Gua (WC/H) -1586.9734830 0.456131 0

Que:Gua (WC/SE) -1586.9741699 0.456183 0

11 Que:Ura (WC/WC) -1459.2341050 0.426247 0

12 Que:Cyt (WC/WC) -1439.3701119 0.438428 0

13 Ade:Ade (WC/WC) -1013.3041592 0.281586 0

14 Ade:Gua (WC/WC) -1088.554711 0.286996 0

Ade:Gua (H/WC) -1088.5536776 0.287158 0

15 Ade:Ura (WC/WC) -960.8104572 0.256657 0

16 Ade:Cyt (WC/WC) -940.9132889 0.268030 0

S3

Solitary Bases

17 Adenine -506.6460313 0.140040 0

18 Guanine -581.8794511 0.144698 0

19 Inosine -526.5100778 0.128149 0

20 Queosine -1005.0685762 0.309718 0

21 Cytosine -434.2545349 0.126475 0

22 Uracil -454.1380262 0.115017 0

_______________________________________________________________________________

S4

3. Total electronic energies (in hartree) at B3LYP/6-31g(d,p) level with values of zero-point energy

correction and NImag from vibrational frequency analyses in aqueous SOLVENT PHASE

____________________________________________________________________________________

No. Systems Total Energy ZPVE correction NImag ____________________________________________________________________________________

Base Pairs

1 Gua:Ade (WC/WC) -1088.5905692 0.284892 0

Gua:Ade (WC/H) -1088.5907640 0.284951 0

2 Gua:Gua (H/WC) -1163.8419170 0.288328 0

Gua:Gua (WC/SE) -1163.8395095 0.288989 0

3 Gua:Ura (WC/WC) -1036.0833422 0.259471 0

4 Gua:Cyt (WC/WC) -1016.2164896 0.271599 0

5 Ino:Ade (WC/WC) -1033.2141880 0.268480 0

Ino:Ade (WC/H) -1033.2140527 0.268526 0

6 Ino:Gua (H/WC) -1108.4633506 0.272738 0

Ino:Gua (WC/SE) -1108.4608920 0.272677 0

Ino:Gua (WC/H) -1108.4613243 0.271789 0

7 Ino:Ura (WC/WC) -980.7061216 0.243644 0

8 Ino:Cyt (WC/WC) -960.8336580 0.255148 0

9 Que:Ade (WC/WC) -1511.7848249 0.446627 0

Que:Ade (WC/H) -1511.7850486 0.446501 0

10 Que:Gua (WC/H) -1587.0338130 0.449693 0

Que:Gua (WC/SE) -1587.0329296 0.450459 0

11 Que:Ura (WC/WC) -1459.2772897 0.421315 0

12 Que:Cyt (WC/WC) -1439.4100000 0.433129 0

13 Ade:Ade (WC/WC) -1013.3360953 0.279177 0

14 Ade:Gua (WC/WC) -1088.5905692 0.284892 0

Ade:Gua (H/WC) -1088.5907640 0.284951 0

15 Ade:Ura (WC/WC) -960.8364163 0.255198 0

16 Ade:Cyt (WC/WC) -940.9520458 0.265925 0

S5

Solitary Bases

17 Adenine -506.6655268 0.138777 0

18 Guanine -581.9157991 0.142916 0

19 Inosine -526.5382295 0.127147 0

20 Queosine -1005.1099993 0.303881 0

21 Cytosine -434.2818672 0.125153 0

22 Uracil -454.1596922 0.113815 0

_______________________________________________________________________________

S6

Cartesian Coordinates for Fully Optimized B3LYP/6-31G(d,p) Geometries of All Systems

1. Gua:Ade (WC/WC) Solvent Phase

---------------------------------------------------------------------

C 6.416903 1.143277 0.185894 N 5.374228 0.127034 0.206463 C 5.529556 -1.228784 0.422517 N 4.400787 -1.899112 0.378902 C 3.443948 -0.931664 0.120370 C 4.031960 0.330479 0.010639 H 6.512171 -1.653976 0.605784 C 2.025734 -1.033662 -0.026898 N 1.439966 0.221041 -0.268859 C 2.124769 1.405817 -0.390102 N 3.435752 1.515155 -0.256495 N 1.368461 2.522291 -0.613615 H 0.400888 0.247683 -0.244565 O 1.319155 -2.054430 0.043290 H -0.529202 -2.047216 -0.355160 N -1.541384 -2.004421 -0.502481 C -2.200258 -0.870858 -0.212795 N -1.490705 0.266311 0.010346 C -2.147483 1.403354 0.310399 N -3.461024 1.600236 0.415623 C -4.147302 0.467601 0.174100 C -3.611175 -0.784554 -0.141113 N -5.510573 0.286001 0.193935 C -5.720913 -1.042241 -0.104351 N -4.613360 -1.723356 -0.311560 H -1.513960 2.271675 0.491002 C -6.517315 1.299719 0.476951 H -6.727418 -1.448892 -0.153949 H -2.063809 -2.872822 -0.560553 H 7.378916 0.659004 0.359142 H 6.240708 1.885482 0.968739 H 6.435966 1.647079 -0.783830 H -7.503864 0.838150 0.416543 H -6.452848 2.111231 -0.252252 H -6.370639 1.708886 1.479724 H 0.538414 2.410466 -1.191404 H 1.915875 3.349530 -0.845024 ------------------------------------------------------------------------

S7

2. Gua:Ade (WC/WC) Gas Phase

------------------------------------------------------------------------

C -6.409449 1.157493 0.101649 N -5.386974 0.131606 -0.014746 C -5.561627 -1.232598 -0.189358 N -4.438216 -1.900523 -0.256696 C -3.460035 -0.934477 -0.123192 C -4.029829 0.331795 0.028496 H -6.552326 -1.662659 -0.258408 C -2.029111 -1.041737 -0.115626 N -1.427057 0.231553 0.030546 C -2.099977 1.410838 0.196240 N -3.410808 1.524335 0.208644 N -1.321458 2.540085 0.317516 H -1.840303 3.350404 0.624823 H -0.419573 2.422302 0.757678 H -0.391394 0.258167 -0.048557 O -1.324545 -2.050104 -0.216796 H 0.472849 -2.034373 0.118686 N 1.485069 -1.986731 0.292109 C 2.168007 -0.852503 0.090564 N 1.498684 0.304924 -0.153838 C 2.201660 1.433361 -0.373851 N 3.519789 1.610471 -0.368440 C 4.161616 0.458889 -0.106852 C 3.582312 -0.789568 0.127804 N 5.520721 0.249124 -0.025834 C 5.677139 -1.096039 0.248150 N 4.545954 -1.754878 0.347107 H 1.600438 2.315056 -0.590924 C 6.552885 1.257982 -0.203950 H 6.661847 -1.530362 0.363314 H 2.012451 -2.837780 0.409630 H -5.906591 2.113834 0.248442 H -7.061385 0.959628 0.957446 H -7.015755 1.207514 -0.807555 H 6.054563 2.201964 -0.427418 H 7.213067 0.994688 -1.035022 H 7.147000 1.372059 0.707211---------------------------------------------------------------------

S8

3. Gua:Ade (WC/H) Solvent Phase

---------------------------------------------------------------------

C 6.181593 1.039836 0.093359 N 5.110253 0.073700 -0.103732 C 5.233750 -1.251910 -0.473871 N 4.083281 -1.878946 -0.567071 C 3.145388 -0.913709 -0.240035 C 3.766702 0.303372 0.049213 H 6.210737 -1.689157 -0.658986 C 1.718821 -0.979355 -0.170473 N 1.162940 0.257345 0.196394 C 1.876953 1.395135 0.485072 N 3.195836 1.470756 0.426040 N 1.145112 2.504501 0.800842 H 1.700432 3.278532 1.160842 H 0.271496 2.358258 1.299751 H 0.128490 0.324867 0.135144 O 0.982612 -1.955435 -0.395077 H -0.812534 -2.166953 0.177457 N -1.744745 -2.480029 0.456534 C -2.831461 -1.703615 0.299751 C -2.768854 -0.313364 0.028595 N -1.719075 0.576486 -0.143096 C -2.303855 1.730381 -0.400704 N -3.672423 1.658590 -0.405026 C -3.991527 0.346425 -0.125610 N -5.217140 -0.191996 -0.018927 C -5.146552 -1.497342 0.264905 N -4.058299 -2.266704 0.423047 H -1.788134 2.666036 -0.596706 C -4.613666 2.743420 -0.649564 H -6.101789 -2.013020 0.377448 H -1.901207 -3.479393 0.555299 H 7.135458 0.547062 -0.099999 H 6.170690 1.414379 1.120135 H 6.065178 1.882075 -0.593459 H -4.051320 3.658532 -0.839832 H -5.256323 2.887478 0.222405 H -5.236000 2.513214 -1.517753 ----------------------------------------------------------------------

S9

4. Gua:Ade (WC/H) Gas Phase

----------------------------------------------------------------------

C -6.152509 1.103552 -0.159053 N -5.115169 0.106484 0.044433 C -5.269446 -1.231987 0.370081 N -4.136506 -1.876971 0.486686 C -3.173282 -0.921627 0.229234 C -3.761754 0.314637 -0.048011 H -6.253109 -1.662380 0.505573 C -1.740685 -1.014488 0.204105 N -1.160604 0.242853 -0.091613 C -1.850186 1.389496 -0.370795 N -3.161189 1.487756 -0.370307 N -1.082518 2.507086 -0.630740 H -1.620435 3.264317 -1.029252 H -0.199843 2.333708 -1.093192 H -0.128602 0.296002 -0.019410 O -1.017195 -1.993411 0.399026 H 0.774382 -2.184406 -0.095157 N 1.712252 -2.487659 -0.371801 C 2.800911 -1.708745 -0.265085 C 2.756321 -0.306951 -0.038696 N 1.724659 0.606357 0.122636 C 2.328418 1.755117 0.349267 N 3.696642 1.663594 0.338048 C 3.991411 0.335806 0.084455 N 5.206404 -0.213187 -0.022382 C 5.115044 -1.525369 -0.271336 N 4.019175 -2.284028 -0.390834 H 1.820684 2.692194 0.537469 C 4.673807 2.719052 0.557653 H 6.060226 -2.052669 -0.385243 H 1.884897 -3.478393 -0.454698 H -5.665302 2.041228 -0.428083 H -6.734447 1.251842 0.755386 H -6.825021 0.803316 -0.967795 H 5.662335 2.271160 0.450291 H 4.574823 3.137558 1.563068 H 4.556652 3.516845 -0.180957 ---------------------------------------------------------------------

S10

5. Gua:Gua (H/WC) Solvent Phase

------------------------------------------------------------------------ C -5.134590 2.660673 -0.842882 N -3.951370 1.917111 -0.430748 C -2.688808 2.420898 -0.197628 N -1.826121 1.499494 0.168522 C -2.556633 0.324762 0.176537 C -3.880726 0.566675 -0.190973 H -2.474212 3.479018 -0.314547 C -2.167156 -1.008248 0.497344 N -3.253066 -1.894671 0.383783 C -4.535571 -1.554499 0.010330 N -4.898070 -0.315017 -0.289685 N -5.432479 -2.560982 -0.084922 H -6.407327 -2.295122 -0.195536 H -5.243070 -3.457067 0.357366 H -3.038080 -2.880075 0.592636 O -1.053842 -1.435710 0.842136 H 0.602354 -0.669876 0.429290 N 1.579905 -0.393433 0.259133 C 1.977807 0.890857 0.558738 N 1.027874 1.739642 1.020366 H 0.041575 1.605858 0.768541 H 1.334665 2.705306 1.103714 N 3.234689 1.308044 0.453230 C 4.073508 0.339517 0.023179 C 3.777809 -0.980174 -0.321138 C 2.422342 -1.431354 -0.205754 O 1.957235 -2.549420 -0.448691 N 4.921328 -1.651226 -0.726394 C 5.873684 -0.752297 -0.627391 N 5.425541 0.475564 -0.178325 H 6.922217 -0.910094 -0.862509 C 6.215829 1.677896 0.038553 H -4.864022 3.711339 -0.955214 H -5.920771 2.567954 -0.089442 H -5.507389 2.279048 -1.796591 H 7.255120 1.463341 -0.214739 H 6.157370 1.989309 1.084841 H 5.851850 2.492179 -0.593565 ---------------------------------------------------------------------------

S11

6. Gua:Gua (H/WC) Gas Phase

--------------------------------------------------------------------------- C -4.989715 2.577783 -1.226808 N -3.876257 1.912043 -0.566289 C -2.689194 2.474187 -0.136474 N -1.875106 1.606123 0.414985 C -2.553398 0.406819 0.345787 C -3.796255 0.575491 -0.260411 H -2.490122 3.529911 -0.261002 C -2.164511 -0.902345 0.778214 N -3.195151 -1.842551 0.488012 C -4.397884 -1.561229 -0.114995 N -4.752105 -0.355080 -0.499848 N -5.232163 -2.619280 -0.356695 H -6.157334 -2.353421 -0.660986 H -5.190514 -3.422095 0.253255 H -2.937265 -2.800983 0.693340 O -1.134197 -1.284717 1.320324 H 0.634335 -0.732777 0.771388 N 1.570265 -0.442592 0.479607 C 1.999842 0.822513 0.783094 N 1.101983 1.652077 1.399310 H 0.113080 1.557428 1.171026 H 1.434828 2.603511 1.457951 N 3.224623 1.256106 0.545479 C 4.007631 0.307459 -0.023453 C 3.680927 -0.995182 -0.400317 C 2.342870 -1.470539 -0.150065 O 1.832720 -2.555683 -0.386063 N 4.769790 -1.630015 -0.968444 C 5.723183 -0.733803 -0.933051 N 5.328477 0.470274 -0.371101 H 6.733224 -0.875324 -1.295459 C 6.121466 1.668356 -0.168688 H -5.783805 1.843244 -1.361481 H -4.686679 2.961330 -2.204855 H -5.360993 3.402353 -0.612963 H 5.469446 2.427075 0.265741 H 6.519690 2.038087 -1.118672 H 6.953657 1.478070 0.516491 ---------------------------------------------------------------------

S12

7. Gua:Gua (WC/SE) Solvent Phase

------------------------------------------------------------------------ C 1.542184 2.461285 -1.320891 N 2.714502 1.795953 -0.765905 C 3.984781 2.326590 -0.634161 N 4.857817 1.477069 -0.145893 C 4.127364 0.317474 0.053748 C 2.795231 0.500503 -0.321239 H 4.190058 3.353448 -0.922136 C 4.541090 -0.968744 0.529846 N 3.456058 -1.880006 0.515398 C 2.165625 -1.607271 0.130633 N 1.780085 -0.398800 -0.280687 N 1.262852 -2.602934 0.203652 H 0.363147 -2.464741 -0.267203 H 1.571686 -3.552590 0.392135 H 3.688467 -2.834635 0.820945 O 5.652620 -1.342807 0.909886 H -0.152780 -0.144786 0.033622 N -1.178068 -0.086253 0.145346 C -1.915175 -1.115723 -0.470660 O -1.327160 -2.088245 -0.975104 C -1.717147 1.003047 0.787673 N -3.013853 1.244770 0.855928 C -3.754911 0.302003 0.229353 C -3.319074 -0.858396 -0.415176 N -4.393688 -1.583385 -0.902010 C -5.442051 -0.870798 -0.558165 N -5.122340 0.283108 0.131592 N -0.829172 1.890732 1.329168 H 0.031732 1.509982 1.718833 H -1.264033 2.599670 1.917729 C -6.042457 1.281223 0.658948 H -6.476838 -1.122659 -0.771767 H 1.138409 1.875795 -2.150936 H 1.845308 3.442017 -1.690622 H 0.768899 2.585596 -0.558337 H -7.063139 0.958993 0.448551 H -5.865562 2.250770 0.186215 H -5.911146 1.382621 1.739141 --------------------------------------------------------------------------

S13

8. Gua:Gua (WC/SE) Gas Phase

-------------------------------------------------------------------------- C -1.639371 2.453611 1.400664 N -2.762438 1.789433 0.755841 C -4.043206 2.293966 0.578232 N -4.876718 1.433899 0.055170 C -4.121258 0.291914 -0.120222 C -2.807137 0.494117 0.303508 H -4.280742 3.310513 0.863282 C -4.502561 -1.008298 -0.604858 N -3.376745 -1.902083 -0.522447 C -2.106405 -1.602821 -0.099479 N -1.764006 -0.382954 0.300943 N -1.175053 -2.582719 -0.132200 H -0.289172 -2.432859 0.371937 H -1.464835 -3.535690 -0.281855 H -3.596090 -2.841624 -0.830203 O -5.563239 -1.431247 -1.028246 H 0.147875 -0.114988 0.119482 N 1.169954 -0.053245 -0.026517 C 1.931008 -1.103680 0.547815 O 1.353607 -2.071593 1.051479 C 1.686443 1.025703 -0.691270 N 2.970704 1.263634 -0.832529 C 3.739350 0.317047 -0.238566 C 3.335574 -0.841713 0.429762 N 4.429101 -1.566871 0.859265 C 5.458126 -0.861100 0.464330 N 5.110506 0.297775 -0.212370 N 0.770131 1.924788 -1.198127 H -0.107298 1.536929 -1.519076 H 1.186883 2.590123 -1.835083 C 5.995597 1.295835 -0.790730 H 6.495977 -1.119664 0.628847 H -1.272561 1.848012 2.233497 H -1.982088 3.415092 1.786703 H -0.819591 2.621725 0.696962 H 5.375545 2.061700 -1.257354 H 6.642108 0.846058 -1.549553 H 6.616023 1.758303 -0.017781 ---------------------------------------------------------------------

S14

9. Gua:Ura (WC/WC) Solvent Phase

------------------------------------------------------------------------ C 5.949780 0.352629 0.055689 N 4.689237 -0.375899 0.034503 C 4.513203 -1.746927 0.043246 N 3.252792 -2.113791 0.018720 C 2.554246 -0.917606 -0.006533 C 3.431551 0.170434 0.003269 H 5.367694 -2.417087 0.067462 C 1.152430 -0.652957 -0.035506 N 0.885895 0.726193 -0.053351 C 1.834330 1.722468 -0.046201 N 3.137882 1.489086 -0.021153 N 1.378777 3.001447 -0.012712 H -0.112035 0.982901 -0.029482 O 0.215644 -1.472783 -0.043241 H -1.553558 -1.072253 -0.022019 N -2.550290 -0.792758 -0.007178 C -2.793402 0.555965 0.016754 O -1.893832 1.407355 0.023152 N -4.128425 0.929112 0.035879 C -5.126900 -0.017992 0.028386 C -4.874335 -1.347410 0.003325 C -3.505866 -1.820783 -0.017602 C -4.429388 2.364681 0.062229 H -6.140885 0.377021 0.044023 H -5.682060 -2.071301 -0.002341 O -3.146636 -2.998032 -0.042292 H 6.768394 -0.368236 0.072326 H 6.008347 0.985552 0.944904 H 6.040169 0.980674 -0.834254 H -3.994844 2.824078 0.952638 H -5.511912 2.488454 0.076783 H -4.015523 2.852548 -0.822908 H 2.080269 3.717036 -0.187502 H 0.449580 3.209549 -0.365880 --------------------------------------------------------------------------

S15

10. Gua:Ura (WC/WC) Gas Phase

------------------------------------------------------------------------ C -5.922780 0.423338 0.065742 N -4.689319 -0.343742 0.034960 C -4.540164 -1.722566 0.042085 N -3.292443 -2.114699 0.016173 C -2.566909 -0.939684 -0.009664 C -3.417248 0.170479 0.002432 H -5.402780 -2.375677 0.065004 C -1.152409 -0.707307 -0.039743 N -0.872109 0.678993 -0.065344 C -1.798560 1.685446 -0.049824 N -3.099797 1.488273 -0.009122 N -1.304367 2.961102 -0.123838 H -1.963863 3.686535 0.111986 H -0.343457 3.115891 0.144267 H 0.128362 0.920371 -0.083508 O -0.220725 -1.517519 -0.043688 H 1.545219 -1.112285 -0.026722 N 2.537627 -0.803043 -0.010989 C 2.756648 0.545072 0.011432 O 1.855672 1.396586 0.011737 N 4.087595 0.949600 0.033923 C 5.110717 0.022253 0.035714 C 4.887310 -1.306741 0.014433 C 3.521894 -1.821260 -0.011647 C 4.348246 2.388622 0.056010 H 6.109609 0.443741 0.054930 H 5.701075 -2.018550 0.015619 O 3.207236 -2.997047 -0.032128 H -5.662290 1.477411 -0.034735 H -6.453119 0.274607 1.011323 H -6.576926 0.134029 -0.761541 H 3.899705 2.869272 -0.815977 H 5.426999 2.546112 0.044802 H 3.923230 2.841073 0.955036 ---------------------------------------------------------------------

S16

11. Gua:Cyt (WC/WC) Solvent Phase

------------------------------------------------------------------------ C -5.565248 -1.491619 0.024199 N -4.652052 -0.358657 0.018396 C -4.981310 0.984617 0.028738 N -3.936743 1.779248 0.019862 C -2.853228 0.913620 0.002255 C -3.280304 -0.417882 0.001295 H -6.020000 1.302200 0.042835 C -1.449201 1.171317 -0.012411 N -0.703176 -0.016957 -0.027107 C -1.228387 -1.292529 -0.028267 N -2.535862 -1.542991 -0.013360 N -0.347474 -2.307444 -0.052538 H -0.721008 -3.250291 -0.023948 H 0.667236 -2.158991 -0.031688 H 0.328916 0.095110 -0.030935 O -0.873271 2.276130 -0.012645 H 0.982937 2.495341 -0.024682 N 2.001975 2.608546 -0.021759 C 2.802019 1.536290 -0.008618 N 2.226060 0.321324 -0.012686 C 2.982772 -0.805486 0.001438 O 2.496594 -1.952934 0.000088 N 4.384545 -0.682199 0.019024 C 4.970085 0.549824 0.021819 C 4.227139 1.686867 0.008414 C 5.180007 -1.911690 0.033829 H 6.058420 0.565598 0.035620 H 4.694707 2.666584 0.011181 H 2.402158 3.541850 -0.012722 H -6.589255 -1.115445 0.038284 H -5.397167 -2.111580 0.908731 H -5.418582 -2.103351 -0.869825 H 4.938136 -2.504777 0.918524 H 6.236922 -1.643802 0.047882 H 4.963023 -2.510079 -0.853762 --------------------------------------------------------------------------

S17

12. Gua:Cyt (WC/WC) Gas Phase

------------------------------------------------------------------------ C -5.552576 -1.480812 0.028209 N -4.645628 -0.347207 0.020684 C -4.962485 1.004069 0.031807 N -3.915797 1.787835 0.021373 C -2.839853 0.918022 0.002340 C -3.273062 -0.412397 0.001694 H -5.993433 1.333401 0.047157 C -1.430578 1.163939 -0.014120 N -0.700730 -0.041484 -0.030859 C -1.237692 -1.307452 -0.031313 N -2.541440 -1.546647 -0.013996 N -0.362613 -2.334958 -0.057349 H -0.755134 -3.260653 -0.028779 H 0.651083 -2.204330 -0.037298 H 0.327978 0.060246 -0.035678 O -0.832608 2.250969 -0.014633 H 0.908255 2.453006 -0.027734 N 1.937699 2.583503 -0.024539 C 2.761586 1.530466 -0.009910 N 2.215698 0.308121 -0.015059 C 2.983654 -0.810782 0.001355 O 2.529778 -1.962239 -0.000136 N 4.393892 -0.658015 0.021649 C 4.951627 0.583970 0.024843 C 4.189416 1.707533 0.009751 C 5.200372 -1.877133 0.037761 H 6.035779 0.619511 0.040396 H 4.642637 2.690416 0.013012 H 2.315837 3.516460 -0.015383 H -4.947830 -2.388100 0.004515 H -6.207015 -1.462924 -0.848657 H -6.167710 -1.483644 0.933347 H 4.957233 -2.475848 0.918014 H 6.256400 -1.603142 0.056023 H 4.988536 -2.478814 -0.848604 ----------------------------------------------------------------------

S18

13. Ino:Ade (WC/WC) Solvent Phase

------------------------------------------------------------------------ C -6.481492 -1.384848 -0.001489 N -5.459322 -0.345662 -0.001480 C -5.653721 1.017068 0.000135 N -4.533753 1.710058 0.001551 C -3.544450 0.748076 0.000984 C -4.100601 -0.532891 -0.000789 H -6.655523 1.437670 -0.000089 C -2.116187 0.881014 0.001815 N -1.493573 -0.379069 0.000582 C -2.146125 -1.574296 -0.001184 N -3.447477 -1.723912 -0.001897 H -1.508037 -2.458156 -0.002126 H -0.450502 -0.384143 0.000926 O -1.448642 1.927690 0.003416 H 0.430874 1.959483 0.000381 N 1.453548 1.951773 -0.001344 C 2.127388 0.794082 -0.000384 N 1.437902 -0.377863 0.001057 C 2.118881 -1.540460 0.002225 N 3.437253 -1.731444 0.002112 C 4.102450 -0.560614 0.000367 C 3.541619 0.719246 -0.001074 N 4.526106 1.691525 -0.002885 C 5.648276 1.002746 -0.002400 N 5.463689 -0.362235 -0.000384 H 1.502156 -2.440350 0.003403 H 1.963272 2.828886 -0.000567 H 6.647771 1.429127 -0.003469 C 6.492176 -1.393359 0.000903 H -7.461940 -0.907146 -0.015683 H -6.392728 -2.002653 0.895444 H -6.374855 -2.018642 -0.885082 H 7.470376 -0.910538 -0.000085 H 6.398963 -2.022286 -0.888079 H 6.399433 -2.019555 0.891863--------------------------------------------------------------------------

S19

14. Ino:Ade (WC/WC) Gas Phase

------------------------------------------------------------------------ C 6.462085 -1.385981 0.001087 N 5.452765 -0.338494 -0.000756 C 5.641896 1.029606 -0.001093 N 4.524656 1.717540 -0.000856 C 3.536830 0.757474 -0.000144 C 4.091982 -0.524178 -0.000009 H 6.636837 1.455497 -0.001782 C 2.102897 0.888854 0.000095 N 1.488553 -0.385849 0.000442 C 2.149491 -1.574455 0.000342 N 3.448495 -1.720691 0.000209 H 1.518391 -2.459201 0.000436 H 0.445965 -0.396251 0.000160 O 1.424573 1.918344 0.000109 H -0.407437 1.949825 0.000677 N -1.433212 1.926707 0.000848 C -2.108063 0.770986 0.000391 N -1.433864 -0.408959 0.000071 C -2.134284 -1.560279 -0.000354 N -3.452208 -1.736738 -0.000477 C -4.098894 -0.558558 -0.000177 C -3.523201 0.712675 0.000245 N -4.489734 1.699921 0.000349 C -5.619655 1.031356 0.000082 N -5.459257 -0.340964 -0.000276 H -1.532240 -2.467201 -0.000643 H -1.960638 2.785242 0.000769 H -6.605966 1.477103 0.000067 C -6.488353 -1.368357 -0.000427 H 5.945296 -2.345909 -0.014310 H 7.080942 -1.325330 0.900700 H 7.101389 -1.307188 -0.882541 H -5.986171 -2.336444 -0.002700 H -7.117599 -1.288054 -0.891317 H -7.115110 -1.291019 0.892496 ----------------------------------------------------------------------

S20

15. Ino:Ade (WC/H) Solvent Phase

---------------------------------------------------------------------- C 6.070351 1.342869 -0.882932 N 5.156188 0.375265 -0.288149 C 5.484113 -0.755731 0.424835 N 4.437979 -1.438960 0.841198 C 3.359025 -0.714516 0.379113 C 3.786326 0.414005 -0.324506 H 6.522449 -1.021804 0.602884 C 1.951824 -0.958685 0.503119 N 1.208749 0.061067 -0.120758 C 1.740183 1.119522 -0.795657 N 3.019794 1.354256 -0.935776 H 1.021232 1.797944 -1.253453 H 0.179380 -0.010306 -0.034406 O 1.382583 -1.912534 1.056923 N -1.735985 -0.303242 0.225179 C -2.113387 -1.543174 -0.087873 N -1.204861 -2.536487 -0.096616 H -0.303480 -2.365219 0.357242 H -1.514483 -3.499283 -0.200308 N -3.404757 -1.856056 -0.437026 C -4.498977 -0.959288 -0.510053 C -4.092630 0.363997 -0.142162 C -2.758834 0.587494 0.202616 N -2.686417 1.915729 0.538990 C -3.962356 2.424783 0.375752 N -4.831757 1.529586 -0.029395 H -3.629894 -2.833631 -0.667529 O -5.611067 -1.371145 -0.845939 H -4.174741 3.469826 0.581873 C -1.508883 2.642402 0.990899 H 5.880116 1.428325 -1.955233 H 7.092604 0.997695 -0.723345 H 5.941927 2.322747 -0.416465 H -0.933184 2.016566 1.675848 H -1.830633 3.542999 1.516323 H -0.876474 2.933405 0.146260 ---------------------------------------------------------------------

S21

16. Ino:Ade (WC/H) Gas Phase

---------------------------------------------------------------------- C -6.226213 1.312078 -0.001455 N -5.191579 0.289417 -0.000633 C -5.347962 -1.082755 0.000228 N -4.214412 -1.743646 0.001004 C -3.250076 -0.760485 0.000668 C -3.835689 0.507366 -0.000345 H -6.332339 -1.532485 0.000204 C -1.812977 -0.859029 0.001095 N -1.229582 0.430549 0.000424 C -1.918753 1.603203 -0.000589 N -3.220258 1.719133 -0.001018 H -1.308937 2.502786 -0.001064 H -0.191830 0.469351 0.000691 O -1.110189 -1.869660 0.001910 H 0.728390 -2.093594 0.000666 N 1.691362 -2.434912 -0.000228 C 2.773049 -1.643785 -0.000449 C 2.723021 -0.223323 0.000078 N 1.689981 0.705311 0.000868 C 2.296527 1.873896 0.001096 N 3.664541 1.782214 0.000469 C 3.958431 0.431203 -0.000177 N 5.175180 -0.124997 -0.000911 C 5.087442 -1.460384 -0.001415 N 3.993380 -2.229943 -0.001229 H 1.797516 2.833988 0.001676 H 6.033995 -1.997599 -0.002052 H 1.858142 -3.429286 -0.000535 C 4.641400 2.860174 0.000719 H -5.733181 2.284521 -0.004265 H -6.852192 1.228836 0.891296 H -6.854532 1.224793 -0.892154 H 5.629944 2.399691 -0.000027 H 4.533935 3.482145 0.893707 H 4.533119 3.483289 -0.891371 ----------------------------------------------------------------------

S22

17. Ino:Gua (H/WC) Solvent Phase

------------------------------------------------------------------------------- C 5.567979 -2.191106 -0.837546 N 4.339752 -1.517111 -0.430297 C 3.112410 -2.090655 -0.205430 N 2.190628 -1.220008 0.155941 C 2.847517 -0.009417 0.168869 C 4.184500 -0.174733 -0.190256 H 2.958404 -3.159707 -0.322235 C 2.364961 1.300926 0.487897 N 3.401923 2.243897 0.379083 C 4.689150 1.972761 0.016906 N 5.143328 0.782811 -0.282212 H 5.356533 2.833683 -0.014751 H 3.149879 3.220931 0.592231 O 1.223993 1.649086 0.821501 H -0.386133 0.765768 0.401927 N -1.345072 0.430387 0.238714 C -1.662597 -0.874617 0.544335 N -0.659427 -1.664195 0.997434 H 0.314860 -1.464793 0.748877 H -0.903503 -2.646994 1.087459 N -2.892937 -1.366467 0.449976 C -3.791907 -0.450427 0.026589 C -3.578798 0.883953 -0.322468 C -2.251905 1.415387 -0.221081 O -1.855481 2.558105 -0.470667 N -4.764015 1.484613 -0.718090 C -5.660072 0.530820 -0.608015 N -5.135294 -0.667029 -0.160891 H -6.718479 0.625309 -0.832713 C -5.850950 -1.913130 0.068320 H 5.360930 -3.256925 -0.939903 H 6.344670 -2.042391 -0.083889 H 5.914280 -1.794542 -1.794744 H -5.766774 -2.215123 1.115650 H -5.443811 -2.707611 -0.562603 H -6.902887 -1.761980 -0.178299 ---------------------------------------------------------------------------------------

S23 18. Ino:Gua (H/WC) Gas Phase

--------------------------------------------------------------------

C 5.211578 -2.153278 -1.374721 N 4.116002 -1.539901 -0.634261 C 3.011120 -2.157000 -0.092514 N 2.190996 -1.324079 0.510720 C 2.782343 -0.091829 0.357463 C 3.977397 -0.202993 -0.349612 H 2.865825 -3.225588 -0.175352 C 2.345853 1.204478 0.803771 N 3.290898 2.189378 0.406992 C 4.440984 1.960873 -0.294016 N 4.841157 0.787957 -0.698152 H 5.042612 2.837753 -0.515065 H 3.039178 3.137763 0.662887 O 1.342897 1.522815 1.430247 H -0.383034 0.842346 0.866435 N -1.288894 0.491956 0.548403 C -1.677173 -0.771334 0.908894 N -0.767822 -1.520891 1.608437 H 0.219156 -1.397274 1.389425 H -1.061347 -2.481558 1.712345 N -2.869783 -1.272700 0.647894 C -3.666596 -0.395011 -0.010246 C -3.377234 0.894956 -0.455567 C -2.072196 1.443003 -0.181489 O -1.593870 2.530469 -0.467842 N -4.464959 1.444869 -1.107652 C -5.381529 0.511855 -1.054064 N -4.962891 -0.636662 -0.400705 H -6.379858 0.586854 -1.465451 C -5.713808 -1.854294 -0.157053 H 5.923858 -1.367289 -1.625656 H 4.842366 -2.612271 -2.295332 H 5.708838 -2.910304 -0.763363 H -5.055785 -2.549754 0.365316 H -6.040019 -2.307057 -1.098500 H -6.591359 -1.655953 0.466265 --------------------------------------------------------------------

S2419. Ino:Gua (WC/SE) Solvent Phase

--------------------------------------------------------------------- C 6.070351 1.342869 -0.882932 N 5.156188 0.375265 -0.288149 C 5.484113 -0.755731 0.424835 N 4.437979 -1.438960 0.841198 C 3.359025 -0.714516 0.379113 C 3.786326 0.414005 -0.324506 H 6.522449 -1.021804 0.602884 C 1.951824 -0.958685 0.503119 N 1.208749 0.061067 -0.120758 C 1.740183 1.119522 -0.795657 N 3.019794 1.354256 -0.935776 H 1.021232 1.797944 -1.253453 H 0.179380 -0.010306 -0.034406 O 1.382583 -1.912534 1.056923 N -1.735985 -0.303242 0.225179 C -2.113387 -1.543174 -0.087873 N -1.204861 -2.536487 -0.096616 H -0.303480 -2.365219 0.357242 H -1.514483 -3.499283 -0.200308 N -3.404757 -1.856056 -0.437026 C -4.498977 -0.959288 -0.510053 C -4.092630 0.363997 -0.142162 C -2.758834 0.587494 0.202616 N -2.686417 1.915729 0.538990 C -3.962356 2.424783 0.375752 N -4.831757 1.529586 -0.029395 H -3.629894 -2.833631 -0.667529 O -5.611067 -1.371145 -0.845939 H -4.174741 3.469826 0.581873 O -1.508883 2.642402 0.990899 H 5.880116 1.428325 -1.955233 H 7.092604 0.997695 -0.723345 H 5.941927 2.322747 -0.416465 H -0.933184 2.016566 1.675848 H -1.830633 3.542999 1.516323 H -0.876474 2.933405 0.146260 ---------------------------------------------------------------------

S25

20. Ino:Gua (WC/SE) Gas Phase

------------------------------------------------- C 6.058644 1.419432 -0.769427 N 5.164507 0.392482 -0.255236 C 5.497773 -0.810900 0.334837 N 4.459962 -1.530522 0.691155 C 3.376546 -0.765537 0.321829 C 3.792632 0.430804 -0.267901 H 6.532216 -1.097498 0.472478 C 1.966144 -1.024811 0.436366 N 1.218318 0.064788 -0.074498 C 1.749385 1.185220 -0.638646 N 3.024551 1.434051 -0.768030 H 1.028559 1.910885 -1.004406 H 0.188265 -0.016138 0.002936 O 1.396074 -2.020011 0.889412 N -1.736184 -0.293319 0.181961 C -2.119185 -1.538388 -0.080867 N -1.206702 -2.536039 -0.097578 H -0.282105 -2.363206 0.319070 H -1.523208 -3.491823 -0.127651 N -3.420886 -1.855645 -0.376603 C -4.543500 -0.959376 -0.449422 C -4.112896 0.375077 -0.128079 C -2.767088 0.596938 0.166918 N -2.677546 1.934054 0.469118 C -3.962838 2.441469 0.332046 N -4.841877 1.542331 -0.021197 H -3.667922 -2.814845 -0.587174 O -5.638942 -1.404169 -0.741766 H -4.167919 3.487541 0.518303 C -1.489576 2.664925 0.867539 H 5.444353 2.226940 -1.168379 H 6.687455 1.017408 -1.568357 H 6.694669 1.811372 0.028863 H -0.846024 2.017287 1.465962 H -1.783153 3.524583 1.473152 H -0.927481 3.026540 -0.000779 ---------------------------------------------------------------------

S26

21. Ino:Gua (WC/H) Solvent Phase --------------------------------------------------------------------- C -4.833358 2.980852 0.045888 N -3.692024 2.076388 0.021502 C -2.353485 2.417366 0.006730 N -1.551598 1.378252 -0.014715 C -2.405598 0.287454 -0.013425 C -3.739677 0.705465 0.008536 H -2.041571 3.457692 0.013064 C -2.136095 -1.113471 -0.028515 N -3.326664 -1.862005 -0.019486 C -4.604601 -1.348490 0.000092 N -4.859899 -0.048330 0.018865 N -5.622779 -2.237013 -0.043319 H -6.553295 -1.873032 0.142736 H -5.455372 -3.214600 0.181453 H -3.198691 -2.883358 -0.038223 O -1.046869 -1.712198 -0.049249 H 0.647520 -1.058035 -0.029920 N 1.604461 -0.668597 -0.020763 C 1.727629 0.687457 -0.047079 H 0.781537 1.225401 -0.069408 N 2.866223 1.338690 -0.043702 C 3.935502 0.499428 -0.010164 C 3.931679 -0.895967 0.019645 C 2.671882 -1.592857 0.015115 O 2.462527 -2.808423 0.037941 N 5.222067 -1.386307 0.050447 C 5.977052 -0.307169 0.038455 N 5.258439 0.866003 0.002265 H 7.063234 -0.296743 0.054903 C 5.784507 2.224616 -0.019320 H -4.463925 4.007188 0.051716 H -5.434595 2.808210 0.942088 H -5.458177 2.826760 -0.837463 H 6.874038 2.175597 -0.000686 H 5.432617 2.780764 0.853043 H 5.461207 2.741464 -0.926245 --------------------------------------------------------------------

S27

22. Ino:Gua (WC/H) Gas Phase--------------------------------------------------------------------- C -4.928316 2.953865 0.043164 N -3.771214 2.071787 0.015135 C -2.434102 2.427174 -0.019778 N -1.623112 1.398827 -0.044334 C -2.459993 0.301913 -0.025267 C -3.797025 0.700036 0.010741 H -2.129795 3.465233 -0.024379 C -2.159480 -1.099645 -0.047289 N -3.365403 -1.861536 -0.022127 C -4.642305 -1.356797 0.023712 N -4.911538 -0.071825 0.049388 N -5.669757 -2.265116 -0.009868 H -6.573917 -1.858506 0.183470 H -5.517742 -3.175180 0.400306 H -3.213142 -2.860421 -0.097839 O -1.087683 -1.693658 -0.089436 H 0.781989 -1.218036 -0.052185 N 1.706199 -0.779283 -0.035769 C 1.755324 0.580178 -0.052549 H 0.788079 1.077625 -0.078279 N 2.856823 1.288822 -0.037408 C 3.965528 0.501458 -0.002645 C 4.047957 -0.890869 0.018435 C 2.825700 -1.666614 0.002189 O 2.663124 -2.876390 0.016384 N 5.363951 -1.301162 0.053436 C 6.052528 -0.184308 0.053114 N 5.266155 0.950216 0.020025 H 7.132523 -0.115399 0.075928 C 5.689508 2.339644 0.010081 H -5.821058 2.330817 0.099581 H -4.972254 3.562822 -0.863980 H -4.890548 3.609439 0.917239 H 4.791630 2.958066 -0.016983 H 6.300586 2.554320 -0.871730 H 6.263449 2.578294 0.910480 ---------------------------------------------------------------------

S28

23. Ino:Ura (WC/WC) Solvent Phase --------------------------------------------------------------------- C -6.018001 -0.669239 0.004209 N -4.772386 0.088266 0.002368 C -4.627415 1.457105 0.003054 N -3.372100 1.855120 0.001464 C -2.648355 0.680739 -0.000565 C -3.501196 -0.425851 0.000020 H -5.495735 2.110142 0.004886 C -1.232373 0.458537 -0.002928 N -0.940633 -0.915113 -0.004395 C -1.863697 -1.917471 -0.003496 N -3.160925 -1.740794 -0.001337 H -1.455765 -2.928320 -0.004730 H 0.061399 -1.164378 -0.005672 O -0.324839 1.307051 -0.003610 H 1.469155 0.944868 -0.005187 N 2.468720 0.681414 -0.002288 C 2.731027 -0.664171 -0.001188 O 1.843942 -1.528207 -0.003075 N 4.070560 -1.018800 0.002292 C 5.055924 -0.057724 0.004245 C 4.784422 1.268198 0.003179 C 3.409321 1.723089 -0.000399 C 4.389913 -2.450757 0.003298 H 6.075406 -0.438674 0.006754 H 5.581895 2.003372 0.004804 O 3.033379 2.895249 -0.001929 H -6.851586 0.034171 0.006705 H -6.074315 -1.300764 0.894057 H -6.078093 -1.298886 -0.886724 H 5.474074 -2.560612 0.006293 H 3.974264 -2.929619 -0.885836 H 3.969375 -2.929427 0.890234 -------------------------------------------------------------------

S29

24. Ino:Ura (WC/WC) Gas Phase

-------------------------------------------------

C -6.017659 -0.666459 0.006812 N -4.780843 0.099729 0.004291 C -4.626889 1.472315 0.005199 N -3.374678 1.863463 0.001928 C -2.654110 0.690134 -0.001060 C -3.508122 -0.415748 0.000366 H -5.486042 2.130423 0.008177 C -1.232555 0.462376 -0.005186 N -0.956542 -0.925936 -0.007225 C -1.887992 -1.917875 -0.005488 N -3.181700 -1.735038 -0.001678 H -1.492952 -2.930017 -0.007418 H 0.044894 -1.173744 -0.009934 O -0.315695 1.285407 -0.007039 H 1.477510 0.971225 -0.007105 N 2.474459 0.689240 -0.003427 C 2.713133 -0.657756 -0.001909 O 1.815975 -1.509835 -0.005195 N 4.056690 -1.031530 0.003410 C 5.056949 -0.079629 0.006841 C 4.809534 1.245061 0.005336 C 3.432753 1.728742 -0.000202 C 4.402376 -2.453486 0.005277 H 6.064057 -0.482962 0.010807 H 5.608422 1.973576 0.008029 O 3.090714 2.897637 -0.002641 H -5.753306 -1.724293 0.004455 H -6.612403 -0.442007 -0.882946 H -6.607137 -0.444701 0.900749 H 3.475395 -3.022141 0.002408 H 4.980644 -2.702826 0.899951 H 4.986743 -2.703750 -0.885171 ---------------------------------------------------------------------

S30

25. Ino:Cyt (WC/WC) Solvent Phase --------------------------------------------------------------------- C -5.464200 -1.710078 0.003039 N -4.585873 -0.547208 0.000938 C -4.954616 0.778876 -0.000782 N -3.933420 1.610429 -0.002356 C -2.827187 0.784414 -0.001084 C -3.213636 -0.558548 0.000792 H -6.002394 1.066618 -0.001187 C -1.426378 1.097576 -0.001169 N -0.653185 -0.072627 -0.000595 C -1.142684 -1.339954 0.000995 N -2.415763 -1.657725 0.001960 H -0.385702 -2.121124 0.001409 H 0.390495 0.050905 -0.001267 O -0.891480 2.219635 -0.001613 H 1.031546 2.479048 -0.000320 N 2.051777 2.547352 0.000091 C 2.796582 1.433231 0.000601 N 2.155649 0.255120 -0.001981 C 2.835583 -0.925340 -0.002505 N 4.247674 -0.875832 0.000492 C 4.901383 0.320410 0.003205 C 4.227576 1.501371 0.003340 H 4.753135 2.451096 0.005397 H 5.989060 0.274089 0.005223 C 4.970497 -2.148309 -0.000068 O 2.273973 -2.028934 -0.004926 H 2.494344 3.461002 0.005006 H -6.498764 -1.364412 -0.000124 H -5.287735 -2.315351 0.895515 H -5.284150 -2.321072 -0.884779 H 4.708397 -2.729050 -0.887427 H 4.704643 -2.731922 0.884287 H 6.041666 -1.943915 0.002561-------------------------------------------------------------------

S31

26. Ino:Cyt (WC/WC)Gas Phase------------------------------------------------- C 5.467826 -1.691168 0.000896 N 4.592209 -0.530423 -0.000356 C 4.942500 0.805548 -0.000155 N 3.915237 1.621316 0.000002 C 2.819136 0.784866 0.000096 C 3.217977 -0.555241 -0.000087 H 5.981156 1.110142 -0.000376 C 1.410384 1.078528 0.000109 N 0.659816 -0.113262 -0.000103 C 1.166343 -1.373612 -0.000469 N 2.442785 -1.669531 -0.000420 H 0.418746 -2.162400 -0.000776 H -0.378686 -0.002062 -0.000256 O 0.849627 2.181650 0.000365 H -0.963060 2.434159 -0.000239 N -1.990263 2.525070 -0.000220 C -2.762079 1.428198 -0.000153 N -2.151470 0.242031 -0.000288 C -2.846148 -0.931171 -0.000142 N -4.269419 -0.848694 0.000426 C -4.893359 0.359462 0.000381 C -4.196567 1.526793 0.000127 H -4.705562 2.481951 0.000247 H -5.978265 0.335887 0.000649 C -5.005183 -2.110797 0.000233 O -2.319838 -2.041538 -0.000458 H -2.408817 3.440082 -0.000319 H 4.837461 -2.580811 -0.013350 H 6.090929 -1.706169 0.899740 H 6.111365 -1.691380 -0.883428 H -4.741023 -2.698509 0.882025 H -4.744082 -2.696761 -0.883694 H -6.075724 -1.899014 0.002211 ---------------------------------------------------------------------

S3227. Que:Ade (WC/WC) Solvent Phase--------------------------------------------------------------------- N -0.984763 3.601395 0.567075 C 0.209334 3.060798 0.440113 N 0.442189 1.862402 -0.191002 C -0.548769 1.084705 -0.805036 C -1.850033 1.654550 -0.698028 C -1.979360 2.866022 0.006290 N -3.300355 3.209646 0.017754 C -4.016164 2.227666 -0.667681 C -3.526531 0.036450 -1.941765 N -3.144120 -1.273768 -1.398703 C -3.808671 -1.685959 -0.162197 C -3.742651 -3.222337 0.020526 C -3.905928 -3.451680 1.538057 C -3.292716 -2.187110 2.097387 C -3.255436 -1.216143 1.177804 N 1.303598 3.668725 1.001438 H 1.386700 1.436712 -0.121577 O -0.236696 0.005816 -1.357792 H -4.610354 0.033962 -2.110654 H -3.055788 0.114391 -2.930819 H -2.130009 -1.292125 -1.283164 H -4.865661 -1.390706 -0.248156 H -2.718331 -3.530699 -0.252755 O -4.701705 -3.965202 -0.707676 H -4.546022 -3.784295 -1.658579 C -3.164140 1.255193 -1.128296 H -5.091524 2.316273 -0.774481 H -3.392315 -4.368048 1.869030 O -5.282957 -3.502301 1.933555 H -5.672138 -4.291254 1.504168 H -2.887018 -0.208106 1.343077 H -2.982144 -2.094798 3.136171 C -3.866983 4.395140 0.641314 H -3.053355 4.970372 1.083099 H -4.577396 4.116116 1.425471 H -4.381477 5.011725 -0.101878 H 1.117058 4.618353 1.319360 H 2.177699 3.588116 0.486432 C 7.863831 -1.005081 1.169796 H 8.250455 0.012676 1.073661 N 6.694074 -1.183284 0.320694 C 6.541719 -2.075928 -0.717233 C 5.510711 -0.486375 0.397990

H 7.345317 -2.754677 -0.990022 N 5.366846 -2.010221 -1.307700

S33

C 4.704451 -1.010886 -0.616756 N 5.181741 0.488196 1.266241 C 3.406769 -0.459606 -0.745082 C 3.945864 0.935775 1.046987 N 2.519753 -0.858754 -1.670223 N 3.062302 0.536714 0.112438 H 3.596017 1.728618 1.707903 H 1.546936 -0.544907 -1.603197 H 2.736856 -1.668733 -2.242121 H 8.632515 -1.713536 0.858014 H 7.604195 -1.190451 2.215095 -------------------------------------------------------------------

28. Que:Ade (WC/WC) Gas Phase--------------------------------------------------------------------- N -0.909511 3.596481 0.515993 C 0.250867 2.985803 0.464591 N 0.451422 1.750711 -0.094281 C -0.553668 0.990226 -0.712753 C -1.828305 1.630415 -0.680668 C -1.918535 2.881147 -0.045733 N -3.219207 3.292596 -0.102012 C -3.959062 2.312865 -0.764705 C -3.527999 0.041687 -1.923368 N -3.160890 -1.253051 -1.344989 C -3.856912 -1.655806 -0.129231 C -3.698612 -3.173121 0.098164 C -4.066057 -3.383026 1.578741 C -3.587498 -2.074968 2.178703 C -3.463157 -1.125382 1.245337 N 1.358156 3.574161 1.036458 H 1.382102 1.298107 0.007066 O -0.273068 -0.121844 -1.201997 H -4.611734 0.050106 -2.093262 H -3.056635 0.088720 -2.913271 H -2.148326 -1.274871 -1.218597 H -4.925817 -1.448955 -0.287933 H -2.633408 -3.419980 -0.035639 O -4.508934 -3.978261 -0.740782 H -4.424986 -3.599575 -1.628445 C -3.143202 1.276561 -1.143246

H -5.020490 2.448365 -0.916884 H -3.564389 -4.263837 2.007722

S34

O -5.480127 -3.506722 1.734513 H -5.774774 -3.994627 0.948553 H -3.165795 -0.097420 1.422252 H -3.422900 -1.944549 3.243531 C -3.735178 4.532389 0.449202 H -2.899704 5.080891 0.884348 H -4.477910 4.332377 1.228073 H -4.196848 5.141820 -0.334121 H 1.213094 4.546401 1.269669 H 2.248491 3.374195 0.601974 C 7.944875 -0.940058 1.014599 H 8.249976 -1.849662 1.538925 N 6.735009 -1.174218 0.242097 C 6.520356 -2.114006 -0.747709 C 5.551088 -0.480693 0.362476 H 7.303103 -2.800686 -1.043186 N 5.313040 -2.080320 -1.262390 C 4.691024 -1.055941 -0.575316 N 5.267425 0.525010 1.207496 C 3.381266 -0.523918 -0.646789 C 4.016425 0.946989 1.048675 N 2.453571 -0.986048 -1.497191 N 3.079094 0.505313 0.186528 H 3.694626 1.754802 1.703997 H 1.473709 -0.689236 -1.420053 H 2.688392 -1.793781 -2.052765 H 7.722916 -0.161604 1.745409 H 8.761293 -0.603815 0.368980 ---------------------------------------------------------------------

29. Que:Ade (WC/H) Solvent Phase--------------------------------------------------------------------- N -0.529259 3.626858 0.346054 C 0.621870 2.986679 0.317017 N 0.779881 1.723166 -0.200857 C -0.247558 0.971439 -0.783865 C -1.501349 1.646565 -0.781923 C -1.558098 2.923075 -0.192513 N -2.846921 3.367288 -0.270192 C -3.613724 2.386169 -0.898667 C -3.252679 0.059790 -1.957399

N -3.009452 -1.222857 -1.285448 C -3.766612 -1.469107 -0.059025

S35

C -3.848030 -2.984570 0.249550 C -4.117257 -3.067039 1.766916 C -3.422044 -1.816997 2.260649 C -3.242948 -0.936612 1.269212 N 1.739072 3.554564 0.872232 H 1.682443 1.235584 -0.054335 O -0.002368 -0.173103 -1.225224 H -4.324011 0.127913 -2.182172 H -2.732296 0.012675 -2.923249 H -2.007417 -1.316045 -1.116787 H -4.787588 -1.093668 -0.228321 H -2.842137 -3.401079 0.066086 O -4.828087 -3.703756 -0.474080 H -4.616191 -3.605447 -1.426151 C -2.826499 1.313180 -1.233464 H -4.673091 2.548574 -1.062633 H -3.709207 -3.992253 2.203760 O -5.514206 -2.964863 2.071676 H -5.951165 -3.736124 1.656842 H -2.788696 0.044418 1.373344 H -3.160390 -1.663700 3.305626 C -3.338145 4.645438 0.219979 H -2.499669 5.190033 0.654456 H -4.105141 4.495780 0.985838 H -3.763625 5.233939 -0.598515 H 1.625133 4.542286 1.092623 H 2.627522 3.343359 0.423622 C 6.363435 0.081015 2.362922 H 6.523164 -0.863116 2.889498 N 5.263412 -0.050684 1.416873 C 4.089001 0.656536 1.404346 C 5.202756 -0.919069 0.347395 H 3.881206 1.417619 2.150706 N 3.281726 0.315735 0.418784 C 3.964762 -0.683572 -0.257750 N 6.133770 -1.805859 -0.041301 C 3.649693 -1.484207 -1.384311 C 5.734342 -2.479350 -1.125846 N 2.492641 -1.387462 -2.062583 N 4.579092 -2.378466 -1.801555 H 6.438285 -3.217104 -1.514795 H 2.327287 -2.071583 -2.795688 H 1.685894 -0.886095 -1.683184 H 6.112855 0.859843 3.084341

H 7.280879 0.355822 1.836738 -------------------------------------------------------------------

S36

30. Que:Ade (WC/H) Gas Phase

--------------------------------------------------------------------- N -0.449618 3.575679 0.309453 C 0.658067 2.874290 0.332418 N 0.772042 1.591739 -0.134746 C -0.274144 0.867481 -0.728458 C -1.494967 1.605527 -0.772876 C -1.499975 2.901853 -0.229809 N -2.761570 3.408829 -0.354127 C -3.560805 2.445327 -0.969469 C -3.285322 0.066252 -1.945907 N -3.063570 -1.202112 -1.246823 C -3.825218 -1.419670 -0.022939 C -3.855528 -2.920507 0.333648 C -4.276832 -2.956157 1.814212 C -3.653042 -1.669383 2.318426 C -3.395448 -0.825005 1.313990 N 1.800646 3.411638 0.892644 H 1.659292 1.082071 0.029006 O -0.066744 -0.291431 -1.133882 H -4.356077 0.155895 -2.166660 H -2.772306 -0.013183 -2.912448 H -2.061908 -1.314392 -1.088057 H -4.858418 -1.102467 -0.228603 H -2.825276 -3.302045 0.253691 O -4.739643 -3.693454 -0.459365 H -4.589168 -3.410876 -1.373533 C -2.821426 1.323611 -1.249680 H -4.603986 2.651994 -1.162348 H -3.896840 -3.851179 2.329977 O -5.698130 -2.892895 1.935644 H -6.034943 -3.414291 1.189156 H -2.976892 0.170661 1.413262 H -3.493798 -1.469536 3.373244 C -3.189859 4.722328 0.091683 H -2.322554 5.237402 0.504777 H -3.959906 4.638929 0.865254 H -3.588693 5.303586 -0.745583 H 1.728436 4.409553 1.036663 H 2.672722 3.114188 0.475175 C 6.509280 0.152400 2.228210 H 6.904262 1.170964 2.185076 N 5.360085 0.007289 1.347095 C 4.181746 0.708433 1.363920

C 5.249981 -0.905930 0.313785 H 3.992389 1.490071 2.088101

S37

N 3.331756 0.326808 0.432460 C 3.982353 -0.698606 -0.237721 N 6.168277 -1.796443 -0.076718 C 3.619045 -1.556766 -1.308847 C 5.722370 -2.517642 -1.112370 N 2.428700 -1.518586 -1.931717 N 4.536503 -2.456561 -1.730382 H 6.412846 -3.262142 -1.503738 H 2.271789 -2.233722 -2.626022 H 1.616823 -1.018734 -1.560680 H 7.272352 -0.545267 1.881547 H 6.241572 -0.090205 3.260290 ------------------------------------------------------------------

31. Que:Gua (WC/H) Solvent Phase---------------------------------------------------------------------- C 7.585990 -0.176627 2.346224 N 6.396871 0.000329 1.523151 C 5.528560 1.072057 1.530356 N 4.542278 0.942297 0.671551 C 4.770486 -0.280034 0.064867 C 5.920649 -0.878219 0.581201 H 5.683398 1.917328 2.194329 C 4.041789 -0.961905 -0.953587 N 4.652946 -2.186443 -1.279205 C 5.798630 -2.693913 -0.705919 N 6.475702 -2.061415 0.242005 N 6.200124 -3.916961 -1.120766 H 7.129479 -4.211419 -0.832270 H 5.850162 -4.294653 -1.998148 H 4.171378 -2.737538 -2.003820 O 3.004092 -0.615114 -1.539244 H 1.685594 0.564367 -0.887664 N 0.888485 1.171893 -0.656261 C 1.120071 2.484860 -0.313311 N 2.420867 2.877742 -0.232582 H 3.137486 2.192620 0.030734 H 2.544762 3.804196 0.167669 N 0.151486 3.363314 -0.112016 C -1.093874 2.845378 -0.270297 C -1.446096 1.521123 -0.581583 C -0.387818 0.587873 -0.823888

O -0.475225 -0.601857 -1.158772 C -3.327732 2.727102 -0.376994

S38

N -2.244904 3.572224 -0.143448 H -4.338492 3.116359 -0.329231 C -2.314241 4.990382 0.169310 H 7.702796 0.701027 2.983265 H 8.470228 -0.284593 1.713276 H 7.484219 -1.066933 2.971825 H -3.361873 5.293972 0.184986 H -1.782993 5.579697 -0.583682 H -1.868914 5.194295 1.147530 C -2.882011 1.455435 -0.647472 C -3.739053 0.250567 -0.912151 H -4.649067 0.568014 -1.449942 H -3.198989 -0.437635 -1.571673 N -4.040846 -0.483007 0.331133 H -4.489382 0.156939 0.995918 C -4.898113 -1.659451 0.135722 C -5.004200 -2.440687 1.430865 C -6.392633 -1.394115 -0.226077 H -4.444622 -2.258468 -0.667589 C -6.227451 -2.387865 1.961846 C -7.172147 -1.566051 1.120185 H -6.535265 -0.387041 -0.646727 H -7.365086 -0.590253 1.591278 O -6.828657 -2.376274 -1.157759 O -8.417363 -2.248697 0.928421 H -7.695338 -2.681989 -0.825418 H -9.099076 -1.575284 0.710826 H -6.538912 -2.834753 2.904102 H -4.140159 -2.927982 1.878548 -------------------------------------------------------------------

S39

32. Que:Gua (WC/H) Gas Phase

--------------------------------------------------------------------- N -0.731811 3.442850 0.323624 C 0.321966 2.804682 -0.143051 N 0.245918 1.648610 -0.880792 C -0.953899 0.975645 -1.215965 C -2.109318 1.678529 -0.741163 C -1.911309 2.857981 -0.007598 N -3.138364 3.339101 0.361217 C -4.115075 2.473325 -0.131497 C -4.217158 0.320717 -1.558089 N -3.751891 -1.042658 -1.284831 C -4.028246 -1.575098 0.042338 C -3.889622 -3.110991 0.038926 C -3.766294 -3.493721 1.525091 C -3.045225 -2.276170 2.071486 C -3.176230 -1.222948 1.257600 N 1.574294 3.315540 0.072118 H 1.101908 1.235418 -1.259515 O -0.901887 -0.089003 -1.840854 H -5.294846 0.367314 -1.355698 H -4.095937 0.480532 -2.637331 H -2.752916 -1.083793 -1.499966 H -5.076102 -1.331914 0.275442 H -2.942494 -3.357271 -0.466236 O -4.973821 -3.791894 -0.571415 H -5.168692 -3.292609 -1.378856 C -3.525991 1.441714 -0.818915 H -5.160966 2.678940 0.047944 H -3.200940 -4.428167 1.665396 O -5.057717 -3.618635 2.123090 H -5.621342 -3.976957 1.418163 H -2.776647 -0.229756 1.431007 H -2.535560 -2.279088 3.029999 C -3.368283 4.541564 1.137773 H -2.397975 4.986028 1.360596 H -3.881396 4.309489 2.077269 H -3.971743 5.261054 0.574192 H 1.566820 4.074146 0.738840 H 2.349519 2.662321 0.182047 C 6.375206 -0.539998 2.700194 N 5.407218 -0.032008 1.740362 C 4.649690 1.120102 1.832690

C 5.061645 -0.619048 0.548837 H 4.730132 1.774970 2.689669

S40

N 3.860788 1.305931 0.801914 C 4.104853 0.221896 -0.015697 N 5.556918 -1.783370 0.063308 C 3.544110 -0.122603 -1.287844 C 5.047877 -2.103973 -1.105990 O 2.708148 0.460075 -1.970198 N 4.110193 -1.340717 -1.760357 N 5.493203 -3.226845 -1.751870 H 3.774213 -1.615588 -2.676181 H 4.862448 -3.703480 -2.379893 H 6.055307 -3.832492 -1.171030 H 7.363794 -0.613952 2.240667 H 6.422458 0.145490 3.547461 H 6.075714 -1.529639 3.053419 ---------------------------------------------------------------------

33. Que:Gua (WC/SE) Solvent Phase--------------------------------------------------------------------- C -4.723676 1.638695 1.620349 N -5.419187 0.495521 1.042092 C -6.781297 0.258310 1.057480 N -7.120031 -0.880132 0.498856 C -5.915199 -1.429945 0.092986 C -4.851129 -0.587135 0.419585 H -7.464884 0.975587 1.502201 C -5.634342 -2.680137 -0.547262 N -4.239263 -2.848667 -0.725546 C -3.256382 -1.954881 -0.371948 N -3.527597 -0.779227 0.195006 N -1.979875 -2.285045 -0.640482 H -1.238079 -1.723361 -0.207401 H -1.757146 -3.225658 -0.954562 H -3.962868 -3.739848 -1.159441 O -6.412861 -3.560590 -0.920520 H -2.066741 0.522697 -0.174218 N -1.247222 1.132214 -0.315301 C -0.015300 0.609227 0.116707 O 0.045290 -0.578272 0.494633 C -1.436720 2.411878 -0.779368 N -0.483854 3.318748 -0.820515 C 0.715957 2.866961 -0.370053 C 1.038507 1.569271 0.068697 C 2.878439 2.843818 0.197340

N 1.842088 3.633559 -0.293992 N -2.715130 2.736652 -1.156989

S41

H -3.260768 2.002005 -1.605526 H -2.781379 3.634300 -1.634402 C 1.925948 5.044905 -0.638085 H 3.864308 3.271956 0.340816 H -3.990914 1.298187 2.356778 H -5.458978 2.273866 2.116706 H -4.213059 2.214035 0.843705 H 2.973047 5.349233 -0.611707 H 1.358029 5.656003 0.070189 H 1.528501 5.213073 -1.642034 C 2.431335 1.565130 0.428699 C 3.259999 0.411752 0.917336 H 2.634301 -0.257895 1.517996 H 4.049922 0.798806 1.583640 N 3.797988 -0.380653 -0.203008 C 4.655310 -1.496593 0.219521 C 5.005009 -2.361071 -0.975372 C 6.056998 -1.129559 0.800250 H 4.097616 -2.059977 0.982064 C 6.298423 -2.293347 -1.296764 C 7.062141 -1.374702 -0.375664 H 6.090871 -0.084225 1.143665 H 7.311100 -0.430933 -0.884003 H 4.329918 0.238075 -0.825403 O 8.270315 -1.995029 0.081012 O 6.362152 -2.004647 1.878779 H 8.894621 -1.282306 0.341576 H 7.279438 -2.301228 1.718060 H 6.778946 -2.793407 -2.135568 H 4.245486 -2.916922 -1.521805 -------------------------------------------------------------------

34. Que:Gua (WC/SE) Gas Phase--------------------------------------------------------------------- N -0.296231 3.365857 0.382158 C 0.739259 2.568122 0.293014 N 0.703728 1.314506 -0.261623 C -0.436300 0.745643 -0.858563 C -1.581683 1.589916 -0.773443 C -1.434930 2.834244 -0.135589 N -2.646152 3.461880 -0.145603 C -3.564896 2.626865 -0.781634 C -3.572332 0.320864 -1.952002 N -3.418882 -1.018703 -1.380765

C -4.118024 -1.287481 -0.129585 C -4.248499 -2.808205 0.096727

S42

C -4.565720 -2.949965 1.597213 C -3.807570 -1.764466 2.162259 C -3.553527 -0.852125 1.218313 N 1.953092 2.961188 0.822661 H 1.531863 0.699096 -0.185425 O -0.355501 -0.385635 -1.376093 H -4.642911 0.519395 -2.084296 H -3.134876 0.286934 -2.957728 H -2.423476 -1.228409 -1.303096 H -5.132349 -0.874484 -0.233534 H -3.261746 -3.258470 -0.096064 O -5.247507 -3.435304 -0.687923 H -5.136929 -3.088777 -1.585456 C -2.952518 1.468840 -1.190196 H -4.592614 2.941800 -0.894210 H -4.222644 -3.914332 2.001813 O -5.964455 -2.793260 1.834435 H -6.395516 -3.221292 1.077190 H -3.052000 0.097430 1.372078 H -3.561740 -1.674788 3.215577 C -2.923514 4.771056 0.418891 H -1.991466 5.170566 0.818416 H -3.658642 4.697528 1.226373 H -3.305739 5.449492 -0.349971 H 1.976597 3.946253 1.049653 H 2.778605 2.630042 0.340381 C 3.101038 0.196088 2.763255 N 4.218491 -0.203897 1.920801 C 5.526636 -0.435344 2.322118 C 4.172763 -0.540502 0.590908 H 5.831770 -0.250652 3.343804 N 6.297140 -0.880494 1.364807 C 5.463800 -0.960053 0.267491 N 3.070125 -0.477168 -0.208687 C 5.727806 -1.433905 -1.065363 C 3.281676 -0.953079 -1.430263 O 6.749139 -1.840864 -1.588794 N 4.512527 -1.400314 -1.837501 N 2.268365 -0.968212 -2.328172 H 4.636249 -1.743778 -2.782115 H 2.381135 -1.481621 -3.187502 H 1.308658 -0.844368 -1.977825 H 2.301888 -0.547988 2.708200 H 3.452472 0.261247 3.794359

H 2.703792 1.168108 2.458533 ---------------------------------------------------------------------

S43

35. Que:Ura (WC/WC) Solvent Phase--------------------------------------------------------------------- N -0.290723 3.781739 0.431774 C 0.879513 3.203695 0.619649 N 1.171709 1.928465 0.194944 C 0.278729 1.091902 -0.486771 C -0.988261 1.696944 -0.713785 C -1.187703 3.001571 -0.222295 N -2.464089 3.376572 -0.527659 C -3.082950 2.324229 -1.203826 C -2.472454 -0.041711 -2.035500 N -2.302351 -1.264539 -1.238983 C -3.246709 -1.462558 -0.139813 C -3.324732 -2.954194 0.267332 C -3.846091 -2.942344 1.719757 C -3.285630 -1.631050 2.224729 C -2.974266 -0.813802 1.212278 N 1.856328 3.852757 1.316993 H 2.087504 1.517332 0.423724 O 0.641575 -0.060475 -0.818494 C -3.493237 -0.034742 -2.436756 C -1.797053 -0.132832 -2.896306 C -1.341121 -1.297815 -0.897462 C -4.237265 -1.149889 -0.504500 C -2.287742 -3.332628 0.289979 O -4.139959 -3.770227 -0.551509 H -3.783185 -3.716292 -1.462971 C -2.211887 1.273534 -1.343457 H -4.109057 2.424919 -1.539315 H -3.490628 -3.816038 2.288555 O -5.277105 -2.878060 1.779465 H -5.614688 -3.690270 1.350235 H -2.581634 0.193298 1.314557 H -3.209672 -1.393237 3.283834 C -3.079225 4.652769 -0.198933 H -2.336696 5.269831 0.306943 H -3.938183 4.507956 0.463507 H -3.412686 5.163184 -1.107450 H 2.825602 3.607700 1.134291 H 1.690934 4.847984 1.449242 C 6.266580 0.028345 1.354249 H 7.230875 -0.474997 1.420153 N 5.369723 -0.794731 0.535773 C 5.779698 -1.992890 -0.003214

C 4.085429 -0.319403 0.320374 H 6.805874 -2.276595 0.222519

S44

C 4.970282 -2.767975 -0.761621 N 3.272991 -1.115287 -0.445960 O 3.716940 0.760471 0.801597 H 5.320229 -3.707899 -1.174594 C 3.610933 -2.345623 -1.030906 H 5.850404 0.157512 2.355698 H 6.395663 1.011885 0.897579 O 2.782661 -2.961415 -1.701548 H 2.310211 -0.764184 -0.595206 ------------------------------------------------------------------

36. Que:Ura (WC/WC) Gas Phase--------------------------------------------------------------------- N 0.967521 -3.793574 0.605284 C -0.291446 -3.481999 0.401286 N -0.701439 -2.366112 -0.281836 C 0.160494 -1.405893 -0.831108 C 1.534700 -1.728783 -0.650772 C 1.838939 -2.900683 0.067449 N 3.196351 -2.988211 0.174274 C 3.758593 -1.877784 -0.458902 C 2.953207 0.194116 -1.782098 N 2.147200 1.351265 -1.395887 C 2.455977 1.994544 -0.125658 C 1.766183 3.373868 -0.054675 C 1.777132 3.736694 1.441611 C 1.668635 2.361331 2.070678 C 2.028996 1.400546 1.213490 N -1.288726 -4.312463 0.845137 H -1.705233 -2.154762 -0.354963 O -0.329882 -0.401442 -1.386393 H 4.011533 0.482474 -1.755587 H 2.716919 -0.018288 -2.833141 H 1.159442 1.100563 -1.448346 H 3.544571 2.155247 -0.100641 H 0.722032 3.245106 -0.377959 O 2.409475 4.384638 -0.815028 H 2.586341 3.988157 -1.680652 C 2.774635 -1.077754 -0.981506 H 4.832538 -1.759234 -0.485553 H 0.940904 4.400029 1.709399 O 3.015770 4.348599 1.806527 H 3.272414 4.866784 1.026403 H 2.067574 0.338630 1.432094

H 1.379008 2.212392 3.106358 C 3.921956 -4.045174 0.854822

S45

H 3.194297 -4.758352 1.242196 H 4.507380 -3.640812 1.686789 H 4.596389 -4.559421 0.162851 C -5.906968 -0.936040 0.727922 H -6.045736 -1.698572 -0.040519 N -4.945788 0.068280 0.272286 C -5.244742 1.416286 0.268505 C -3.695768 -0.386204 -0.136107 H -6.243984 1.663040 0.609737 C -4.364045 2.358509 -0.126361 N -2.820299 0.573762 -0.558721 O -3.433665 -1.597085 -0.103041 H -4.617358 3.409522 -0.118967 C -3.032084 1.970377 -0.575894 H -1.893923 0.240269 -0.894301 O -2.152915 2.732076 -0.942631 H -0.991669 -4.996098 1.524989 H -2.204505 -3.910392 0.987161 H -6.857695 -0.441713 0.928833 H -5.551615 -1.425230 1.638499 -------------------------------------------------------------------

37. Que:Cyt (WC/WC) Solvent Phase--------------------------------------------------------------------- N 0.411275 3.213580 0.511709 C 1.395329 2.325835 0.471866 N 1.270028 1.086007 -0.119927 C 0.108245 0.615080 -0.739710 C -0.957188 1.557035 -0.724634 C -0.728551 2.792117 -0.086865 N -1.878935 3.525479 -0.168485 C -2.838744 2.769943 -0.846611 C -3.000053 0.461087 -1.988721 N -3.049650 -0.873206 -1.375340 C -3.857403 -1.004562 -0.163008 C -4.257285 -2.480404 0.083745 C -4.539382 -2.570791 1.598722 C -3.603440 -1.512544 2.139499 C -3.245024 -0.645955 1.185497 N 2.585959 2.602802 1.039550 H 2.084139 0.443318 -0.113228 O 0.091908 -0.538991 -1.231269 H -4.027640 0.773791 -2.211486

H -2.493773 0.340263 -2.955877 H -2.092082 -1.182622 -1.202547

S46

H -4.774910 -0.416451 -0.319307 H -3.360926 -3.090782 -0.123533 O -5.365624 -2.947270 -0.662228 H -5.137296 -2.853917 -1.610934 C -2.313910 1.556015 -1.209380 H -3.826902 3.180407 -1.021147 H -4.330925 -3.578152 1.992473 O -5.884861 -2.196764 1.923196 H -6.472427 -2.844328 1.484080 H -2.601415 0.216919 1.328656 H -3.320408 -1.459857 3.188896 C -2.074668 4.862067 0.367912 H -1.143896 5.179307 0.838360 H -2.874347 4.865965 1.115164 H -2.331606 5.565510 -0.430225 H 3.387816 1.969273 0.968312 H 2.712091 3.531450 1.426880 C 7.118071 -0.612817 0.953591 H 7.888562 -1.379389 0.865284 N 5.877494 -1.124244 0.367426 C 5.803298 -2.372257 -0.177638 C 4.747894 -0.283668 0.381597 H 6.716374 -2.964107 -0.151522 C 4.649526 -2.840401 -0.720832 N 3.587298 -0.737226 -0.156796 O 4.866812 0.846802 0.891723 H 4.592857 -3.833761 -1.154926 C 3.514289 -1.966021 -0.697817 N 2.342839 -2.352243 -1.216280 H 1.539467 -1.714073 -1.215425 H 2.253197 -3.269661 -1.641883 H 6.962150 -0.366132 2.006122 H 7.435842 0.291620 0.430139 ------------------------------------------------------------------

38. Que:Cyt (WC/WC) Gas Phase

---------------------------------------------------------------------

N 0.382042 3.281648 0.480521 C 1.379169 2.419108 0.383532 N 1.255304 1.182721 -0.211640 C 0.079675 0.690055 -0.786359 C -1.001300 1.612656 -0.722079 C -0.769511 2.841906 -0.076381

N -1.937233 3.553015 -0.095911 C -2.908749 2.787668 -0.745362

S47 C -3.065620 0.492072 -1.920557 N -3.007437 -0.856690 -1.346467 C -3.741717 -1.071834 -0.106096 C -3.961950 -2.579759 0.131324 C -4.334563 -2.684272 1.621525 C -3.522129 -1.539754 2.196902 C -3.185296 -0.655783 1.251541 N 2.601662 2.735143 0.865839 H 2.069138 0.544597 -0.217474 O 0.064724 -0.462324 -1.278757 H -4.119549 0.760841 -2.064005 H -2.621020 0.425172 -2.921678 H -2.024894 -1.115040 -1.243517 H -4.729803 -0.604397 -0.232616 H -2.995453 -3.085382 -0.023871 O -4.966394 -3.158936 -0.684296 H -4.820705 -2.797440 -1.571375 C -2.375933 1.591196 -1.149948 H -3.909339 3.177048 -0.869587 H -4.063897 -3.662558 2.047748 O -5.729806 -2.444281 1.808927 H -6.155326 -2.838349 1.030232 H -2.628197 0.261662 1.407061 H -3.299744 -1.453484 3.255739 C -2.123487 4.872736 0.476193 H -1.172459 5.187540 0.906278 H -2.885062 4.853311 1.262778 H -2.426168 5.591868 -0.292114 H 2.668387 3.601066 1.374089 H 3.367332 2.059327 0.910228 C 6.981845 -0.722842 1.076473 H 7.738177 -1.505837 1.003105 N 5.760626 -1.179082 0.414454 C 5.663215 -2.405605 -0.167483 C 4.656937 -0.287827 0.399157 H 6.548725 -3.030019 -0.114714 C 4.520894 -2.817306 -0.775681 N 3.512510 -0.692146 -0.209606 O 4.798214 0.813667 0.944395 H 4.453235 -3.795334 -1.234312 C 3.414013 -1.899182 -0.778664 N 2.250690 -2.225836 -1.353825 H 1.449745 -1.570338 -1.333060 H 2.138272 -3.130334 -1.781120 H 6.778627 -0.500483 2.126093

H 7.345984 0.190744 0.602165 -------------------------------------------------------------------

S48

39. Ade:Ade (WC/WC) Solvent Phase

--------------------------------------------------------------------- C -6.914634 -0.901820 -0.014145 N -5.697821 -0.102964 0.011240 C -5.599199 1.269764 0.065940 N -4.359870 1.714261 0.078935 C -3.593396 0.561397 0.029898 C -4.404833 -0.575909 -0.013903 H -6.490453 1.890668 0.095060 C -2.193649 0.340237 0.014298 N -1.755041 -0.942349 -0.039075 C -2.659697 -1.934693 -0.075442 N -3.994460 -1.855854 -0.067802 H -2.242078 -2.942078 -0.118461 N -1.297965 1.339903 0.050887 H -1.622510 2.300207 0.084096 H -0.291819 1.152874 0.026616 N 1.682349 0.714590 -0.034038 C 1.794907 -0.628066 -0.001626 H 0.845001 -1.160262 0.002004 N 2.905610 -1.367322 0.023539 C 4.008248 -0.596856 0.015601 C 4.051680 0.800705 -0.014581 C 2.805713 1.469348 -0.042554 N 5.323343 -1.000980 0.032245 C 6.075500 0.152520 0.011750 N 5.358572 1.256668 -0.016084 N 2.703402 2.811706 -0.054688 H 1.800659 3.251215 -0.201197 H 3.535035 3.380735 -0.175419 H 7.161358 0.109030 0.019407 C 5.810888 -2.372887 0.062106 H -7.774292 -0.230872 0.016551 H -6.947834 -1.570367 0.850036 H -6.956679 -1.500412 -0.927775 H 6.901615 -2.355918 0.064167 H 5.459872 -2.918917 -0.817189 H 5.456121 -2.881942 0.961939 -------------------------------------------------------------------

S49

40. Ade:Ade (WC/WC) Gas Phase

------------------------------------------------------------------ C -6.837434 -0.986036 0.105862 N -5.653880 -0.143065 0.109046 C -5.578696 1.229381 0.245089 N -4.354809 1.703467 0.209259 C -3.569877 0.576497 0.039485 C -4.351419 -0.579246 -0.024847 H -6.473375 1.826312 0.368241 C -2.171118 0.393769 -0.074276 N -1.703694 -0.864605 -0.230295 C -2.584935 -1.877370 -0.274614 N -3.917176 -1.838184 -0.182434 H -2.146875 -2.865385 -0.402553 N -1.306692 1.425366 -0.038494 H -1.675808 2.345725 0.137045 H -0.297323 1.267229 -0.077007 N 1.672523 0.776510 -0.126372 C 1.734315 -0.572475 -0.067789 H 0.767938 -1.071915 -0.101722 N 2.822222 -1.339373 0.020111 C 3.943402 -0.607492 0.046311 C 4.037565 0.786603 -0.007526 C 2.816430 1.484431 -0.096930 N 5.245943 -1.053298 0.120434 C 6.033356 0.081317 0.104367 N 5.355806 1.203415 0.027506 N 2.764512 2.841159 -0.128897 H 1.897259 3.277835 -0.397677 H 3.623500 3.345502 -0.282796 H 7.112512 0.010404 0.151347 C 5.666681 -2.443169 0.200828 H -6.503950 -2.016395 -0.024277 H -7.505667 -0.718156 -0.717809 H -7.380088 -0.901145 1.051945 H 4.768270 -3.059662 0.152807 H 6.186833 -2.639184 1.142790 H 6.323863 -2.698156 -0.635152 ---------------------------------------------------------------------

S50

41. Ade:Ura (WC/WC) Solvent Phase--------------------------------------------------------------------- C -5.136767 -2.043872 0.004658 N -4.334798 -0.816649 0.002361 C -2.948336 -0.965443 -0.001936 N -2.232425 0.211257 -0.003260 C -2.748474 1.502746 -0.000434 C -4.191020 1.573864 0.003248 C -4.914721 0.427306 0.004609 H -6.003245 0.434650 0.007569 H -4.674878 2.544335 0.005140 O -1.987017 2.483341 -0.001081 H -1.192742 0.107943 -0.005610 O -2.415990 -2.072727 -0.004601 H -0.063610 2.374165 -0.002790 N 0.950118 2.247007 -0.003701 C 1.473904 1.013051 -0.003014 N 0.636907 -0.055915 -0.005410 C 1.147733 -1.300821 -0.005027 N 2.428863 -1.668583 -0.002560 C 3.245106 -0.597561 -0.000236 C 2.864921 0.748355 -0.000317 N 4.620725 -0.586739 0.002658 C 4.990826 0.739907 0.004624 N 3.973881 1.576182 0.002563 C 5.498481 -1.748937 0.003926 H 6.039294 1.025455 0.007192 H 1.560809 3.056973 0.002976 H 0.406684 -2.099038 -0.006814 H 6.533382 -1.404065 0.007026 H 5.322830 -2.357071 -0.887024 H 5.318048 -2.358619 0.892865 H -6.191153 -1.768000 0.007653 H -4.909600 -2.639539 0.891506 H -4.914588 -2.639601 -0.883396 -------------------------------------------------------------------

S51

42. Ade:Ura (WC/WC) Gas Phase

------------------------------------------------------------------- C -5.143611 -2.027487 0.002857 N -4.312018 -0.823933 0.001414 C -2.913095 -0.974346 -0.001661 N -2.209117 0.210710 -0.002609 C -2.724084 1.503264 -0.000445 C -4.175265 1.569964 0.002773 C -4.890119 0.422363 0.003574 H -5.975410 0.420903 0.005973 H -4.652028 2.540049 0.004506 O -1.978145 2.486804 -0.001270 H -1.164677 0.108744 -0.004554 O -2.373551 -2.071859 -0.003403 C -0.066798 2.394986 -0.001613 N 0.945091 2.250812 -0.001986 C 1.459055 1.010932 -0.001677 N 0.624281 -0.055348 -0.003046 C 1.134185 -1.302746 -0.002854 N 2.415011 -1.667104 -0.001420 C 3.226254 -0.597126 -0.000078 C 2.849086 0.748180 -0.000098 N 4.604692 -0.585150 0.001589 C 4.969870 0.747081 0.002569 N 3.954119 1.578853 0.001576 C 5.465582 -1.756716 0.002742 H 6.012208 1.039061 0.003927 H 1.576514 3.035138 -0.000085 H 0.390639 -2.096488 -0.003978 H 4.820634 -2.636241 -0.002439 H 6.094278 -1.777215 0.897545 H 6.102540 -1.772550 -0.886258 H -4.475147 -2.886048 -0.000430 H -5.778410 -2.054872 -0.887787 H -5.772333 -2.057086 0.897747 --------------------------------------------------------------------

S52

43. Ade:Cyt (WC/WC) Solvent Phase

--------------------------------------------------------------------- C -4.107104 1.640628 0.274884 C -5.099072 0.712921 0.235238 C -2.765168 1.164861 0.089305 N -2.488889 -0.128454 -0.113481 N -4.826029 -0.605640 0.029102 N -1.740056 2.034327 0.114475 H -1.914224 3.019378 0.284145 H -0.775521 1.711991 -0.002153 N 1.106265 0.965992 -0.154741 C 1.007829 -0.375970 -0.076530 H -0.013130 -0.755170 -0.094710 N 1.990079 -1.274867 0.017745 C 3.197670 -0.683691 0.031654 C 3.457901 0.688890 -0.040312 C 2.332126 1.538718 -0.139518 N 4.433197 -1.284140 0.113866 C 5.355137 -0.261331 0.087251 N 4.819127 0.937614 -0.004485 N 2.437416 2.881386 -0.194228 H 1.620549 3.439431 -0.420769 H 3.350067 3.308149 -0.318038 H 6.420171 -0.470976 0.139825 C 4.700146 -2.712747 0.206285 H 5.778865 -2.863541 0.266833 H 4.312164 -3.228506 -0.675801 H 4.226757 -3.129041 1.099059 C -3.489846 -1.050948 -0.150396 O -3.300634 -2.261376 -0.332462 H -4.323884 2.691558 0.438933 H -6.147671 0.975157 0.364643 C -5.886981 -1.610563 -0.016866 H -5.886977 -2.115653 -0.985756 H -6.847188 -1.117321 0.140035 H -5.728502 -2.362579 0.759721 ------------------------------------------------------------------

S53

44. Ade:Cyt (WC/WC) Gas Phase

-------------------------------------------------------------------- C -4.095365 1.630262 0.301541 C -5.054472 0.666735 0.285704 C -2.744296 1.198561 0.058029 N -2.427998 -0.068912 -0.167755 N -4.746252 -0.633563 0.051402 N -1.743836 2.109858 0.036107 H -1.923475 3.048746 0.350399 H -0.774311 1.786375 -0.045364 N 1.070780 0.988671 -0.160985 C 0.948498 -0.358073 -0.098501 H -0.075022 -0.725783 -0.140494 N 1.926659 -1.259518 0.002740 C 3.133988 -0.683934 0.038006 C 3.414562 0.685027 -0.019692 C 2.298116 1.536865 -0.124973 N 4.364692 -1.299791 0.122973 C 5.296921 -0.281128 0.108636 N 4.776951 0.921696 0.022951 N 2.427657 2.892351 -0.163099 H 1.638226 3.423699 -0.495858 H 3.348305 3.263812 -0.341507 H 6.356487 -0.496028 0.163529 C 4.593242 -2.733706 0.208439 H 3.619952 -3.222911 0.153306 H 5.074303 -2.996161 1.155030 H 5.216664 -3.076883 -0.621815 C -3.387534 -1.041529 -0.184251 O -3.177628 -2.231845 -0.380086 H -4.346647 2.667738 0.482438 H -6.103127 0.889634 0.457298 C -5.757368 -1.685152 0.032642 H -5.759920 -2.185986 -0.938179 H -6.737188 -1.243678 0.225746 H -5.531543 -2.436936 0.792354 ---------------------------------------------------------------------

S54

45. Adenine Solvent Phase

--------------------------------------------------------------------- N -1.791352 -0.148298 0.000094 C -1.572470 -1.508155 -0.000045 N -0.299461 -1.843504 -0.001171 C 0.363189 -0.627526 -0.002828 C -0.544972 0.436894 -0.001311 H -2.405917 -2.205474 0.001017 N -0.247145 1.747591 -0.000076 C 1.075571 1.943621 0.001557 N 2.063171 1.031790 0.001557 C 1.734089 -0.280220 -0.002438 H 1.403893 2.984324 0.003304 N 2.721870 -1.198599 -0.031630 H 2.507585 -2.179538 0.114665 H 3.679322 -0.888438 0.104720 C -3.073773 0.540820 0.002685 H -3.171542 1.157848 0.899680 H -3.870816 -0.203946 -0.010800 H -3.161910 1.179751 -0.879719 ---------------------------------------------------------------------

46. Adenine Gas Phase

--------------------------------------------------------------------- C -3.066540 0.542625 0.002020 N -1.791989 -0.156652 -0.000274 C -1.561565 -1.518418 0.002918 N -0.290520 -1.847250 0.000235 C 0.363340 -0.627928 -0.005612 C -0.545795 0.435114 -0.003636 H -2.384563 -2.221695 0.007409 N -0.254148 1.742198 -0.001222 C 1.067245 1.943056 0.003092 N 2.057508 1.034762 0.004428 C 1.727741 -0.269418 -0.004750 H 1.390765 2.981833 0.009121 N 2.719455 -1.194171 -0.035145 H 2.490464 -2.162759 0.118476 H 3.663690 -0.877500 0.116947 H -2.852439 1.612122 -0.000495 H -3.645849 0.294458 0.896053 H -3.650764 0.291161 -0.887852 ---------------------------------------------------------------------

S55

47. Guanine Solvent Phase --------------------------------------------------------------------- N -1.933402 -0.404737 -0.000874 C -2.369181 0.906499 -0.000963 N -1.390418 1.782476 0.000069 C -0.242282 1.007161 0.000771 C -0.562155 -0.352265 0.001173 H -3.429754 1.140844 -0.002005 C 1.139152 1.386333 -0.000880 N 1.970411 0.239292 0.000338 C 1.547841 -1.069787 0.001552 N 0.270803 -1.418620 -0.001800 N 2.508844 -2.026664 0.058189 H 2.200636 -2.974709 -0.142471 H 3.456269 -1.794546 -0.231074 H 2.980154 0.436417 0.011234 O 1.642870 2.512766 -0.002321 C -2.752922 -1.607980 -0.001859 H -3.803691 -1.314509 -0.017235 H -2.535196 -2.214927 -0.884570 H -2.557765 -2.202699 0.894466 ---------------------------------------------------------------------

48. Guanine Gas Phase

-------------------------------------------------------------------- C 2.738654 -1.614894 -0.008451 N 1.933760 -0.404698 -0.000709 C 2.370860 0.909852 0.004776 N 1.396556 1.784449 0.010787 C 0.249663 1.017275 0.009651 C 0.562858 -0.342710 0.001814 H 3.426768 1.146575 0.003856 C -1.135589 1.410659 0.001494 N -1.966619 0.233799 -0.005010 C -1.538204 -1.068446 -0.002532 N -0.273239 -1.414712 0.010137 N -2.509425 -2.043939 -0.067953 H -2.142281 -2.969968 0.102830 H -3.384596 -1.856829 0.401360 H -2.954533 0.442519 -0.082450 O -1.662905 2.508841 -0.008138 H 2.059259 -2.467655 -0.015483 H 3.370149 -1.666558 0.883246 H 3.371797 -1.653514 -0.899545 ---------------------------------------------------------------------

S56

49. Inosine Solvent Phase --------------------------------------------------------------------- N 1.780245 -0.081371 -0.000560 C 1.659447 -1.452121 -0.000051 N 0.410231 -1.870328 0.000225 C -0.333965 -0.708733 -0.000228 C 0.499713 0.410911 -0.000175 H 2.538464 -2.090524 -0.000149 C -1.760480 -0.519258 -0.000601 N -2.062152 0.863752 0.000111 C -1.156883 1.882577 0.000061 N 0.141579 1.723235 -0.000271 H -1.580701 2.886649 0.000321 H -3.063903 1.102238 0.000936 O -2.658949 -1.361700 0.000422 C 3.011201 0.699060 0.000547 H 3.051248 1.341868 -0.882058 H 3.858053 0.011794 -0.014426 H 3.064919 1.319941 0.898149 ---------------------------------------------------------------------

50. Inosine Gas Phase

--------------------------------------------------------------------- C 3.004161 0.699371 0.000160 N 1.781756 -0.089971 0.000079 C 1.654511 -1.464067 -0.000071 N 0.408545 -1.877664 -0.000138 C -0.333462 -0.719259 -0.000021 C 0.499350 0.401300 -0.000116 H 2.525423 -2.106376 -0.000035 C -1.766936 -0.530766 0.000010 N -2.050834 0.877436 0.000054 C -1.136883 1.890716 -0.000047 N 0.154429 1.719480 -0.000151 H -1.543320 2.898710 -0.000040 H -3.039736 1.097354 0.000136 O -2.680645 -1.335561 0.000135 H 2.720811 1.752171 -0.001215 H 3.600787 0.485928 -0.890973 H 3.599493 0.487964 0.892655 ---------------------------------------------------------------------

S57

51. Queosine Solvent Phase

--------------------------------------------------------------------- N -2.421262 1.969391 -0.050086 C -1.040023 1.853573 -0.212668 C -1.911203 -0.212763 -0.136921 C -2.959978 0.715994 -0.003442 H -0.421621 2.739322 -0.272347 C -2.236555 -1.603936 -0.108356 N -3.625782 -1.816940 0.052254 C -4.576016 -0.829941 0.170125 N -4.286333 0.455392 0.144473 N -5.861639 -1.237483 0.378192 H -3.917172 -2.801425 0.094053 O -1.480515 -2.580729 -0.201067 C -3.157601 3.217306 0.065870 H -3.009559 3.835844 -0.824637 H -4.216862 2.980440 0.165669 H -2.830890 3.779727 0.946264 C -0.685657 0.528215 -0.269860 C 0.696077 -0.035625 -0.451568 H 0.848220 -0.327520 -1.501867 H 0.781293 -0.972268 0.120616 N 1.721662 0.959517 -0.120590 H 1.630590 1.210895 0.870530 C 3.636926 -0.657833 0.478590 C 5.159325 -0.378032 0.640076 C 3.093432 0.520666 -0.374477 C 5.220208 1.124713 0.490124 H 5.538809 -0.730963 1.613343 C 4.107824 1.603795 -0.074849 H 6.093632 1.711316 0.767965 H 3.914540 2.646706 -0.320308 H -6.126643 -2.165755 0.055190 H -6.566065 -0.517043 0.238877 H 3.160417 -0.605643 1.468969 H 3.151045 0.233650 -1.437887 O 3.383068 -1.916134 -0.138186 O 5.901003 -1.000630 -0.414553 H 5.411966 -1.820727 -0.623066 H 3.362775 -2.602555 0.563527 ------------------------------------------------------------------

S58

52. Queosine Gas Phase--------------------------------------------------------------------- N 3.578214 0.092789 0.699917 C 3.630627 -1.205696 0.550329 N 2.686551 -1.928489 -0.138459 C 1.533638 -1.385277 -0.775840 C 1.490168 0.038813 -0.642219 C 2.510225 0.672835 0.084544 N 2.251341 2.013079 0.098172 C 1.074151 2.237998 -0.614415 6 -0.653158 0.844127 -1.946814 N -1.631166 -0.139969 -1.479047 C -2.369988 0.189485 -0.267035 C -3.625760 -0.698304 -0.146296 C -4.044178 -0.578530 1.330944 C -2.693415 -0.401117 1.996526 C -1.768495 0.011911 1.123692 N 4.702598 -1.912329 1.054190 H 5.271057 -1.355803 1.678005 H 2.799269 -2.926271 -0.267720 O 0.747471 -2.147926 -1.336821 H -1.163956 1.806334 -2.075969 H -0.335799 0.522709 -2.946829 H -1.169562 -1.047119 -1.401760 H -2.704030 1.232857 -0.369177 H -3.317577 -1.737946 -0.339883 O -4.691990 -0.324152 -1.001629 H -4.290696 -0.161500 -1.868091 C 0.574906 1.051169 -1.090911 H 0.693423 3.243333 -0.725392 H -4.583147 -1.472302 1.680579 O -4.848427 0.583439 1.534980 H -5.389982 0.654568 0.732304 H -0.733771 0.240185 1.355603 H -2.541149 -0.550903 3.060722 C 3.065154 3.023457 0.750083 H 2.483015 3.560776 1.505244 H 3.449779 3.742386 0.019786 H 3.903480 2.521847 1.233426 H 4.517200 -2.844826 1.397974 ---------------------------------------------------------------------

S59

53. Cytosine Solvent Phase

--------------------------------------------------------------------- N 1.116270 0.440684 0.000160 C 0.623547 -0.889841 0.000444 N -0.725575 -1.082365 0.000189 C -1.554015 -0.035541 0.000039 C -1.086228 1.319916 -0.000226 C 0.260963 1.500380 -0.000151 O 1.445126 -1.816467 -0.000620 H 0.715813 2.489341 -0.000295 H -1.769558 2.163210 -0.000329 N -2.877861 -0.284031 0.001195 H -3.557571 0.468913 -0.004914 H -3.205436 -1.244905 -0.002222 C 2.566890 0.625524 0.000140 H 2.786730 1.693953 -0.000092 H 3.006148 0.159084 -0.884853 H 3.006084 0.159496 0.885379 ---------------------------------------------------------------------

54. Cytosine Gas Phase --------------------------------------------------------------------- C 2.564583 0.615083 0.004107 N 1.114200 0.449585 0.000764 C 0.622423 -0.903631 -0.001221 N -0.736090 -1.075842 0.003049 C -1.544154 -0.033010 -0.003824 C -1.085500 1.326691 -0.003345 C 0.264071 1.504762 0.000049 O 1.446022 -1.806930 -0.000285 H 0.718366 2.490673 0.000339 H -1.764049 2.169870 -0.016518 N -2.884642 -0.288032 -0.044220 H -3.542599 0.431744 0.206070 H -3.157995 -1.247824 0.106124 H 2.996910 0.135631 -0.876833 H 2.993936 0.135894 0.886697 H 2.804438 1.680107 0.004656 ---------------------------------------------------------------------

S60

55. Uracil Solvent Phase

--------------------------------------------------------------------- N -1.081976 0.454713 -0.000701 C -0.636944 -0.864943 0.000228 N 0.735592 -1.009956 -0.000309 C 1.706447 0.001097 -0.000302 C 1.147800 1.336819 0.000871 C -0.196292 1.505761 0.000381 H -0.650114 2.495065 0.000571 H 1.819575 2.188170 0.001438 O 2.903381 -0.289545 -0.000416 H 1.075559 -1.980359 -0.000373 O -1.411644 -1.816190 0.000827 C -2.532600 0.665813 -0.000501 H -2.726319 1.738230 -0.012916 H -2.978180 0.222616 0.892934 H -2.980195 0.201577 -0.881940 ---------------------------------------------------------------------

56. Uracil Gas Phase --------------------------------------------------------------------- C -2.533081 -0.689529 0.000010 N -1.090474 -0.443394 -0.000010 C -0.641043 0.884858 -0.000012 N 0.737558 1.006795 -0.000032 C 1.715612 -0.009213 -0.000072 C 1.137911 -1.346078 -0.000003 C -0.204219 -1.498005 0.000002 H -0.669853 -2.478140 0.000030 H 1.806542 -2.195434 0.000036 O 2.902857 0.272093 0.000055 H 1.081630 1.959432 0.000003 O -1.392688 1.845478 0.000023 H -3.031135 0.277968 0.000014 H -2.824587 -1.250190 0.892921 H -2.824611 -1.250195 -0.892890 ---------------------------------------------------------------------

S61

Table 1 Hydrogen bond geometry dataa for wobble pairs arising from Gua, Ino and Que as the anticodon wobble bases with

Ade as the codon wobble base (gas phase data being given in parentheses).

Base-Pair Status Edges H-bond φhb Rxh Rxy hb

Gua:Ade Disallwd WC/WC O6 : H-N6 153.7 (158.0) 1.89 (1.85) 2.91 (2.88) 175.6 (177.3)

N1-H : N1 1.91 (1.88) 2.94 (2.92) 173.6 (179.1)

WC/H O6 : H-N6 143.1 (149.6) 1.90 (1.87) 2.91 (2.88) 168.5 (168.6)N1-H : N7 1.89 (1.88) 2.92 (2.92) 173.5 (173.5)

Ino:Ade Allowed WC/WC O6 : H-N6 179.8 (180.0) 1.88 (1.83) 2.90 (2.86) 178.6 (177.7)

N1-H : N1 1.89 (1.88) 2.93 (2.92) 179.5 (179.8)

WC/H O6 : H-N6 179.9 (179.9) 1.89 (1.85) 2.89 (2.86) 166.1 (167.4) N1-H : N7 1.88 (1.90) 2.92 (2.93) 176.0 (175.0)

Que:Ade Disallwd WC/WC O6 :H-N6 155.2 (158.1) 1.88 (1.83) 2.91 (2.86) 176.2 (177.6) N1-H :N1 1.92 (1.88) 2.95 (2.92) 174.9 (176.8)

WC/H O6 :H-N6 143.0 (147.8) 1.89 (1.88) 2.90 (2.89) 168.5 (168.7) N1-H: N7 1.91 (1.88) 2.94 (2.91) 173.6 (173.6)a Distances in angstrom; angles in degrees

S62


Gua as the codon wobble base (gas phase data being given in parentheses).


Gua:Gua Disallwd H/WC O6 : H-N1 137.6 (126.4) 1.87 (1.93) 2.89 (2.96) 170.6 (179.9)

N7 : H-N2 1.97 (2.13) 2.99 (3.14) 174.4 (169.7)

WC/SE O6 : H-N2 129.0 (131.8) 1.87 (1.81) 2.89 (2.84) 173.8 (172.3)N1-H : N3 1.98 (1.94) 3.01 (2.97) 174.9 (174.7)

Ino:Gua Disallwd H/WC O6 : H-N1 138.0 (122.3) 1.88 (1.94) 2.90 (2.96) 170.0 (178.7)N7-H : N2 1.98 (2.16) 3.01 (3.16) 174.8 (167.5)

WC/SE O6 : H-N2 131.7 (139.9) 1.88 (1.81) 2.90 (2.83) 174.1 (174.5)N1-H : N3 1.96 (1.95) 2.99 (2.99) 174.5 (176.2)

WC/H N1-H : O6 177.6 (178.0) 1.82 (1.93) 2.85 (2.94) 179.0 (168.9)C2-H : N7 2.34 (2.43) 3.35 (3.98) 154.0 (160.3)

Que:Gua Disallwd WC/H N1-H : O6 134.3 (129.7) 1.89 (1.92) 2.91 (2.94) 171.6 (180.0)N2-H : N7 1.99 (2.12) 3.01 (3.13) 175.6 (169.1)

WC/SE O6 : H-N2 128.4 (131.2) 1.86 (1.83) 2.88 (2.85) 175.0 (172.4)N1-H : N3 1.99 (1.94) 3.02 (2.97) 174.3 (175.0)

a Distances in angstrom; angles in degrees

S63


Ura as codon wobble base (gas phase data being given in parentheses).


Gua:Ura Allowed WC/WC O6 : H-N3 178.7 (178.5) 1.81 (1.80) 2.85 (2.84) 177.1 (175.9)

N1-H : O2 1.83 (1.80) 2.86 (2.83) 178.9 (178.7)

Ino:Ura Allowed WC/WC O6 : H-N3 180.0 (180.0) 1.83 (1.82) 2.86 (2.85) 176.6 (174.1) N1-H : O2 1.82 (1.80) 2.85 (2.83) 177.6 (176.8)

Que:Ura Allowed WC/WC O6 : H-N3 171.0 (156.6) 1.82 (1.76) 2.86 (2.80) 176.9 (176.5) N1-H : O2 1.84 (1.83) 2.87 (2.84) 178.8 (166.6)


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Cyt as codon wobble base (gas phase data being given in parentheses).


Gua:Cyt Allowed WC/WC O6 : H-N4 179.2 (179.2) 1.87 (1.75) 2.89 (2.79) 179.3 (179.1)

N1-H : N3 178.8 (178.7) 1.91 (1.90) 2.95 (2.94) 179.0 (178.0) N2-H : O2 1.84 (1.90) 2.87 (2.92) 178.1 (180.0)

Ino:Cyt Allowed WC/WC O6 : H-N4 179.9 (180.0) 1.94 (1.83) 2.96 (2.86) 176.1 (177.1) N1-H : N3 1.78 (1.79) 2.83 (2.83) 179.8 (178.3)

Que:Cyt Allowed WC/WC O6 : H-N4 178.0 (177.1) 1.87 (1.77) 2.89 (2.81) 179.2 (179.1) N1-H : N3 176.4 (176.7) 1.91 (1.90) 2.95 (2.93) 178.3 (177.4) N2-H : O2 1.86 (1.90) 2.88 (2.92) 178.0 (178.5)


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Table 5 Hydrogen bond geometry dataa for wobble pairs arising from Ade as the anticodon wobble base with the four major RNA

bases as the codon wobble base (gas phase data being given in parentheses).


Ade:Ade Disallwd WC/WC N6-H : N1 175.8 (171.9) 2.03 (2.03) 3.05 (3.05) 178.0 (174.9) N1 : H-C2 2.61 (2.48) 3.56 (3.45) 145.9 (147.9)

Ade:Gua Disallwd WC/WC N6-H : O6 153.7 (158.0) 1.89 (1.83) 2.91 (2.86) 175.6(177.7)N1 : H-N1 1.91 (1.89) 2.94 (2.93) 173.6 (178.8)

Ade:Ura Disallwd WC/WC N6-H : O4 180.0 (180.0) 1.93 (1.91) 2.95 (2.93) 176.1 (174.6)N1 : H-N3 1.84 (1.80) 2.88 (2.85) 179.4 (179.6)

Ade:Cyt Disallwd WC/WC N1 : H-N4 168.7 (170.4) 2.03 (2.01) 3.05 (3.04) 176.2 (174.9)C2-H : N3 2.55 (2.44) 3.51 (3.39) 145.4 (144.6)


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4. Full list of authors in Gaussian03 reference:

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Mont-

gomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B.

Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toy-

ota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.

E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Strat -

mann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G.

A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O.

Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G.

Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L.

Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W.

Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople. Gaussian 03, Revision D.03,

Gaussian, Inc.: Wallingford CT, 2004.

table 1 pm3 data on configuration of pairs arising from quean1… · web view · 2012-03-07role...

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