15
Conformer name: Cyclized1 Relative energy (to the N-protonated global minimum): 37.10 kcal/mol
C   0.8329585685  -0.4905054756  -0.1990776957
C  -0.1095222941  -0.0849435801   0.8692772737
N   0.7577169809   0.9811824708   0.1959255706
H   1.5155657688   1.4033785918   0.7365242348
H   0.2902573609   1.5287117317  -0.5428280100
H   1.7558869772  -0.9757670046   0.1296471145
C   0.3697652502  -0.7163036860  -1.6402848243
H  -0.1795446930  -1.6683574561  -1.6955252338
H   1.2579538626  -0.7817710292  -2.2845218702
O  -0.4010961936   0.3965666447  -2.0891444384
O   0.2605845346  -0.1538839290   2.1876206079
H  -1.3435951455   0.1834987420  -2.0210942975
O  -1.4344295244  -0.0719369010   0.5753069711
H  -1.9109765169   0.3981829861   1.2841006608
H   0.0575502088  -1.0400333565   2.5357467511
15
Conformer name: Cyclized2 Relative energy (to the N-protonated global minimum): 37.10 kcal/mol
C   0.7868410419  -0.5085087955  -0.2179153861
C  -0.1148777172  -0.0785744848   0.8781937394
N   0.7562554491   0.9667269231   0.1696690539
H   1.5456867456   1.3674214702   0.6804345898
H   0.2859637056   1.5349480383  -0.5485967342
H   1.7065461716  -1.0083050812   0.0955435990
C   0.2804893768  -0.7711033316  -1.6322022283
H  -0.4224113563  -1.6194876621  -1.5963089856
H   1.1361502746  -1.0289948366  -2.2758574833
O  -0.3497592091   0.4341527500  -2.0657649816
O  -1.4426760472  -0.0456850608   0.6333393184
H  -0.8039557681   0.2817735279  -2.9068819155
O   0.3125710669  -0.1501755909   2.1810249055
H   0.0691209709  -1.0165999312   2.5519533276
H  -1.8856678076   0.4574318699   1.3409595185
15
Conformer name: Cyclized3 Relative energy (to the N-protonated global minimum): 38.44 kcal/mol
C   0.8863053595  -0.3799253429  -0.1938281701
C  -0.0849972284  -0.0746002140   0.8814782631
N   0.6025623681   1.0796717756   0.1522675908
H   1.3067296972   1.6168032895   0.6612976073
H   0.0574400185   1.5343660238  -0.5977835697
H   1.8744848635  -0.7175961814   0.1313209785
C   0.4357412785  -0.7154600116  -1.6186353978
H  -0.0240394432  -1.7153882286  -1.6277002337
H   1.3225502855  -0.7308164613  -2.2674686197
O  -0.4365113813   0.3019983953  -2.1105863789
O  -1.4368469379  -0.0361394699   0.6514433477
H  -1.3536489982  -0.0057300422  -2.0753135200
O   0.3464562594  -0.2891024186   2.1514591627
H  -0.2323672560   0.1870491514   2.7750111145
H  -1.8286557301  -0.8612486666   0.9892618734
15
Conformer name: Cyclized4 Relative energy (to the N-protonated global minimum): 38.62 kcal/mol
C   0.7996017593  -0.4434538177  -0.1855093318
C  -0.1277523712  -0.0693620143   0.8937714505
N   0.7579966394   1.0400407094   0.1314864066
H   1.5559905278   1.4550422078   0.6139817501
H   0.2952443674   1.5773444703  -0.6129857714
H   1.7209674972  -0.9263526778   0.1514194548
C   0.3165458217  -0.7841035910  -1.5902360715
H  -0.3291698805  -1.6755871315  -1.5289129234
H   1.1922656518  -1.0082394649  -2.2195672022
O  -0.3875581743   0.3624327396  -2.0670476194
O   0.3284065487  -0.2930881456   2.1505628522
H  -0.7360225434   0.1834836929  -2.9522202959
O  -1.4437517440  -0.0215819518   0.6173100134
H  -1.9397619613   0.4798162875   1.2873603992
H  -0.2148723342   0.1581453820   2.8192267229
15
Conformer name: Cyclized5 Relative energy (to the N-protonated global minimum): 38.88 kcal/mol
C   0.8297500402  -0.4405313395  -0.1686255413
C  -0.1225476717  -0.0695370440   0.8887967277
N   0.7592920278   1.0419551735   0.1558226049
H   1.5379822476   1.4730067932   0.6559685556
H   0.2976279033   1.5623968515  -0.6038130447
H   1.7510055903  -0.9152119388   0.1810300852
C   0.3716965343  -0.7459491627  -1.5959166228
H  -0.1771766070  -1.6995669110  -1.6005353892
H   1.2639403261  -0.8475765916  -2.2294652872
O  -0.3970919287   0.3411974908  -2.1092477726
O  -1.4376590546  -0.0328777793   0.5720111083
H  -1.3376825192   0.1145780794  -2.0755905978
O   0.2886524856  -0.2970263492   2.1596837078
H  -0.2414372831   0.1967646436   2.8091172553
H  -1.9604442158   0.4241454907   1.2533103777
15
Conformer name: Cyclized6 Relative energy (to the N-protonated global minimum): 41.44 kcal/mol
C   0.3812831624   0.6417394666  -0.3361849163
C   0.0191011623  -0.1774552061   0.8393152182
N  -0.4343368029   1.3147156839   0.7628292821
H   0.0356105113   1.9939956306   1.3650249887
H  -1.4258072685   1.4774253949   0.5738764709
H   1.4082705828   1.0147210773  -0.3600701160
C  -0.2963675547   0.4333129078  -1.6733964344
H  -0.2450388122   1.3667629136  -2.2595199240
H  -1.3520199242   0.1439033468  -1.5297861985
O   0.4748876915  -0.6160323503  -2.2424413205
O   0.8768545570  -0.3160256314   1.8934430525
H   0.1959233486  -0.7599175771  -3.1590115379
O  -0.9829183846  -1.0708513181   0.6934455219
H  -1.2230278940  -1.4218520004   1.5706590145
H   1.5478115298  -0.9880061320   1.6760781493
