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trans-a
Nicotine
B3P86/6-31G(d,p) optimized structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
C,5,B12,1,A11,2,D10,0
H,13,B13,5,A12,1,D11,0
H,13,B14,5,A13,1,D12,0
H,13,B15,5,A14,1,D13,0
C,4,B16,3,A15,2,D14,0
C,17,B17,4,A16,3,D15,0
C,17,B18,4,A17,3,D16,0
N,18,B19,17,A18,4,D17,0
H,18,B20,17,A19,4,D18,0
C,19,B21,17,A20,4,D19,0
H,19,B22,17,A21,4,D20,0
C,20,B23,18,A22,17,D21,0
H,22,B24,19,A23,17,D22,0
H,24,B25,20,A24,18,D23,0
Variables:
B1=1.53169035
B2=1.54436594
B3=1.54435468
B4=1.45488112
B5=1.09502929
B6=1.10842754
B7=1.09273646
B8=1.09269703
B9=1.09303633
B10=1.09267757
B11=1.11008699
B12=1.44586839
B13=1.09398211
B14=1.09317262
B15=1.1068286
B16=1.50576673
B17=1.39538956
B18=1.39608395
B19=1.33467207
B20=1.09025819
B21=1.38858943
B22=1.08629155
B23=1.33406903
B24=1.08545744
B25=1.08842542
A1=104.13373121
A2=104.80295877
A3=104.10112104
A4=110.56189009
A5=111.11048959
A6=110.70666348
A7=111.46799652
A8=110.92914643
A9=113.24026947
A10=108.6140732
A11=113.43922337
A12=109.72958007
A13=110.07785323
A14=112.70766152
A15=113.69787695
A16=121.30720231
A17=121.41333686
A18=124.53845471
A19=119.50441218
A20=119.08245945
A21=119.12053975
A22=117.08652592
A23=121.14260509
A24=116.15287725
D1=-0.47304474
D2=-24.92302025
D3=165.13381887
D4=-75.80256171
D5=93.85946924
D6=-146.67802147
D7=117.74100705
D8=-121.55105957
D9=-91.67137759
D10=168.14548254
D11=61.06529428
D12=179.83748059
D13=-59.36567394
D14=147.86372408
D15=101.89732803
D16=-76.3821399
D17=-177.57868903
D18=2.56860381
D19=177.96264817
D20=-2.97999066
D21=-0.48476059
D22=179.69723236
D23=-179.87493387 |
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trans-a
Nicotine
B3P86/6-31G(3d,3p) optimized structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
C,5,B12,1,A11,2,D10,0
H,13,B13,5,A12,1,D11,0
H,13,B14,5,A13,1,D12,0
H,13,B15,5,A14,1,D13,0
C,4,B16,3,A15,2,D14,0
C,17,B17,4,A16,3,D15,0
C,17,B18,4,A17,3,D16,0
N,18,B19,17,A18,4,D17,0
H,18,B20,17,A19,4,D18,0
C,19,B21,17,A20,4,D19,0
H,19,B22,17,A21,4,D20,0
C,20,B23,18,A22,17,D21,0
H,22,B24,19,A23,17,D22,0
H,24,B25,20,A24,18,D23,0
Variables:
B1=1.52807088
B2=1.54311352
B3=1.54426746
B4=1.45385708
B5=1.09366382
B6=1.10735335
B7=1.09157674
B8=1.09141672
B9=1.09169362
B10=1.09153795
B11=1.10822834
B12=1.44481475
B13=1.09290069
B14=1.09256546
B15=1.10584882
B16=1.50424466
B17=1.39330798
B18=1.39368059
B19=1.33277341
B20=1.08969759
B21=1.38648112
B22=1.08567676
B23=1.33210349
B24=1.08467274
B25=1.08778368
A1=104.08307564
A2=104.98384391
A3=103.83987864
A4=110.54092472
A5=111.15375492
A6=110.37847174
A7=111.78349092
A8=111.15689961
A9=112.8691109
A10=108.61314047
A11=113.65006474
A12=109.83924157
A13=110.07047316
A14=112.52886301
A15=113.85550255
A16=121.11705274
A17=121.59230544
A18=124.5549537
A19=119.503076
A20=119.03613176
A21=119.39986134
A22=117.06327571
A23=121.14487882
A24=116.12182953
D1=3.21036224
D2=-27.56130518
D3=165.46492595
D4=-75.39081934
D5=91.00858805
D6=-149.51361027
D7=122.14700573
D8=-117.49768407
D9=-95.04606114
D10=168.70611011
D11=61.07298946
D12=179.92411369
D13=-59.39926139
D14=144.72263734
D15=102.64657533
D16=-75.78381483
D17=-177.69219828
D18=2.38795752
D19=178.0761828
D20=-2.85201838
D21=-0.50037731
D22=179.72174049
D23=-179.86389955 |
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Nicotine_anti_zm.html |
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Last modified: 13 July 2010 |
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