C10H12N2-1

Experimental GED r_h1 structure <bib id="MarochkinJMS2017" />.

Conformer A⁺G^–G₊

35% @ 405 K <jmol>

<jmolApplet>
 <inlineContents>

24 35% A+G-G+

 N      -0.513397956007   -2.051687399239   -0.062961708055
 C       0.775323035883   -1.741145178851    0.320210830110
 C      -1.263285971437   -0.900663409423   -0.096657637679
 C       0.892354555499   -0.396759337261    0.542065703859
 C      -0.401031693299    0.162698295387    0.281311503367
 C      -0.917015131002    1.466877907828    0.330918094590
 C      -2.247397741227    1.684402163652    0.011834778088
 C      -3.146548456379    0.671873904142   -0.368616583877
 C      -2.590505323242   -0.597438900110   -0.402728913549
 C       2.125984291647    0.332532041013    0.952819765290
 C       2.732557746984    1.160170430215   -0.178430331304
 N       3.443330234805    0.216620214962   -1.062183279955
 H      -0.850931377951   -2.973900789877   -0.266422477007
 H       1.521415933760   -2.512612744558    0.411417597563
 H      -0.286578717619    2.297629700081    0.619902031609
 H      -2.650290810121    2.687663121802    0.048901813470
 H      -4.170617777974    0.930866029974   -0.601686243141
 H      -3.184637418599   -1.459515639798   -0.677554213508
 H       2.844962642141   -0.374577474119    1.370579107190
 H       1.884649006863    1.049021750574    1.743084804661
 H       2.003919422670    1.916802177696   -0.500282192076
 H       3.600121957762    1.697114477086    0.211279519627
 H       3.899749284643    0.714470119288   -1.816651917442
 H       2.777137188600   -0.414796887571   -1.492373543819
 </inlineContents>
</jmolApplet>

</jmol>

Conformer A⁺G⁺T

20% @ 405 K <jmol>

<jmolApplet>
 <inlineContents>

24

20% A+G+T
 N     -0.706786005353   -2.078692842092   -0.290341204993
 C      0.632268149271   -2.002388494829    0.032407139605
 C     -1.275979529935   -0.836727150180   -0.145769855891
 C      0.962497888913   -0.724134038809    0.390455474222
 C     -0.245477670431    0.041506984637    0.283798340423
 C     -0.558679513463    1.391973872913    0.510834415190
 C     -1.857474164261    1.829006373464    0.310778225422
 C     -2.843656620979    0.920613041880   -0.115334183913
 C     -2.591771227342   -0.421044734792   -0.354429030296
 C      2.315417224023   -0.248483366801    0.804664131400
 C      3.082098025910    0.473892681659   -0.301260661697
 N      2.210008146299    1.538651688212   -0.831787231591
 H     -1.190835921159   -2.914099403030   -0.561634343406
 H      1.252123680311   -2.882387940138   -0.003774304456
 H      0.207849837250    2.080357499912    0.838128986754
 H     -2.104373577751    2.868000888281    0.484094952247
 H     -3.855907945499    1.269430583149   -0.269439566397
 H     -3.379865074350   -1.086346468917   -0.681546273619
 H      2.885093550897   -1.094318327261    1.197403157043
 H      2.220500302396    0.474127045761    1.618666422334
 H      4.077369487220    0.720312704853    0.075923829593
 H      3.218554912518   -0.221271570838   -1.142762996898
 H      1.419028179898    1.134700713106   -1.319797336469
 H      2.711438565200    2.103957882595   -1.505800915794
 </inlineContents>
</jmolApplet>

</jmol>

Conformer A⁺G^–G_–

35% @ 405 K <jmol>

<jmolApplet>
 <inlineContents>

24 35% A+G-G-:

 N      -0.526695397766   -2.055953635587   -0.075004109379
 C       0.761630564796   -1.756105033863    0.318192623053
 C      -1.269176516398   -0.900053126804   -0.103307874043
 C       0.886658184020   -0.414282183047    0.552266765472
 C      -0.402241082837    0.153851089980    0.288455817211
 C      -0.908155878773    1.461459005262    0.346776180849
 C      -2.234832809648    1.691938098146    0.022354956787
 C      -3.139519272040    0.689794959360   -0.371894025255
 C      -2.592048244993   -0.582676387661   -0.413730998785
 C       2.120361747832    0.310115095672    0.963610579311
 C       2.731681575096    1.147471950145   -0.172171848268
 N       3.441064902579    0.321135550283   -1.160301079838
 H      -0.869001168952   -2.974435605509   -0.286724372791
 H       1.497300780553   -2.536791493015    0.414353873805
 H      -0.273309838492    2.284795832539    0.646460971902
 H      -2.630169503443    2.697878971210    0.065560841094
 H      -4.160308147999    0.958872113962   -0.607822924692
 H      -3.189524284371   -1.437166937222   -0.702854299610
 H       2.834389990932   -0.398998538138    1.392185206184
 H       1.882941272096    1.025847927899    1.757425509048
 H       1.998925597769    1.882651452898   -0.510708428895
 H       3.577042044925    1.712268497661    0.227463355342
 H       2.811854671863   -0.372669274755   -1.547720798510
 H       4.197350902231   -0.188395043026   -0.717195631764
 </inlineContents>
</jmolApplet>

</jmol>

Conformer A⁺G⁺G_–

10% @ 405 K <jmol>

<jmolApplet>
 <inlineContents>

24 10% A+G+G-:

 N       -0.626800330103   -2.065095834313   -0.292472881476
 C        0.696690277321   -1.935538483573    0.074463599808
 C       -1.254843133818   -0.851268329215   -0.155645434193
 C        0.960396428479   -0.647797846531    0.455265014997
 C       -0.275523771491    0.063991624374    0.315658565065
 C       -0.653495545200    1.396475841719    0.544780690208
 C       -1.961697623659    1.784239124043    0.307853719733
 C       -2.897082830937    0.842620271401   -0.158745164265
 C       -2.578934667565   -0.484195615141   -0.401643365504
 C        2.278775466671   -0.107671063883    0.896583257377
 C        3.108419602620    0.493515300681   -0.248739287488
 N        2.344868665322    1.430454159229   -1.085998685268
 H       -1.064327745369   -2.916131372781   -0.592667290411
 H        1.355186753932   -2.787350799592    0.047497536507
 H        0.065905433808    2.118337031621    0.908239978047
 H       -2.256748713096    2.810041276553    0.483209610788
 H       -3.917049372707    1.153010809328   -0.341504179459
 H       -3.326044754608   -1.179716554552   -0.760532123587
 H        2.832743713204   -0.886470280133    1.429167309524
 H        2.121728001567    0.699847537702    1.617601295846
 H        4.166014635069    0.301437439394   -0.051181061784
 H        3.300649925415   -0.288315439496   -0.987509540484
 H        2.014329118987    2.214574663365   -0.536023337363
 H        1.523589297381    0.977870990168   -1.469457007483
 </inlineContents>
</jmolApplet>

</jmol>