Tyrosine

 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,2,B6,1,A5,6,D4,0
 H,3,B7,2,A6,1,D5,0
 H,5,B8,4,A7,3,D6,0
 H,6,B9,1,A8,2,D7,0
 O,4,B10,3,A9,2,D8,0
 H,11,B11,4,A10,3,D9,0
 C,1,B12,6,A11,5,D10,0
 C,13,B13,1,A12,6,D11,0
 H,13,B14,1,A13,6,D12,0
 H,13,B15,1,A14,6,D13,0
 C,14,B16,13,A15,1,D14,0
 H,14,B17,13,A16,1,D15,0
 N,14,B18,13,A17,1,D16,0
 H,19,B19,14,A18,13,D17,0
 H,19,B20,14,A19,13,D18,0
 O,17,B21,14,A20,13,D19,0
 O,17,B22,14,A21,13,D20,0
 H,23,B23,17,A22,14,D21,0


 



MP2/6-311++G(d,p)
B3P86/6-31G(3d,3p)



 
 




 B1=1.39747907
 B2=1.38740826
 B3=1.39367357
 B4=1.39166511
 B5=1.39764708
 B6=1.0852376
 B7=1.08708873
 B8=1.08395372
 B9=1.08707437
 B10=1.35876355
 B11=0.96220614
 B12=1.50486106
 B13=1.53786744
 B14=1.0929578
 B15=1.09455827
 B16=1.53680756
 B17=1.09590065
 B18=1.46398059
 B19=1.01761152
 B20=1.01237093
 B21=1.20479396
 B22=1.32860604
 B23=0.98889723
 A1=121.07929003
 A2=120.14975306
 A3=119.71948798
 A4=117.81901977
 A5=119.39154112
 A6=119.96724733
 A7=119.14149981
 A8=119.34881986
 A9=122.68777568
 A10=109.13135378
 A11=120.963932
 A12=113.08419243
 A13=110.69783641
 A14=109.62880681
 A15=111.24189004
 A16=108.13856757
 A17=115.55275468
 A18=110.04181801
 A19=111.79476027
 A20=123.03932859
 A21=113.52711786
 A22=103.72159932
 D1=0.01008848
 D2=-0.23680033
 D3=0.27293574
 D4=-179.65088711
 D5=-179.73286824
 D6=-179.25556523
 D7=178.38898067
 D8=-179.90418236
 D9=-0.03133317
 D10=178.19890369
 D11=-96.93732742
 D12=142.5807457
 D13=24.08925976
 D14=-73.23175485
 D15=172.72700259
 D16=51.63147352
 D17=-28.64805127
 D18=90.79901173
 D19=-41.18692776
 D20=140.69648438
 D21=-3.12112681



 




 




 
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Last modified: 2 Apr 2015