Phenylalanine IIa.  Optimized molecular structures.
	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,5,B5,4,A4,3,D3,0  H,1,B6,2,A5,3,D4,0  H,2,B7,1,A6,6,D5,0  C,3,B8,2,A7,1,D6,0  H,4,B9,3,A8,2,D7,0  H,5,B10,4,A9,3,D8,0  H,6,B11,5,A10,4,D9,0  C,9,B12,3,A11,2,D10,0  N,13,B13,9,A12,3,D11,0  C,13,B14,9,A13,3,D12,0  O,15,B15,13,A14,9,D13,0  O,15,B16,13,A15,9,D14,0  H,9,B17,3,A16,2,D15,0  H,14,B18,13,A17,9,D16,0  H,14,B19,13,A18,9,D17,0  H,17,B20,15,A19,13,D18,0  H,9,B21,3,A20,2,D19,0  H,13,B22,9,A21,3,D20,0
	MP2/6-311++G(d,p)	B3P86/6-31G(3d,3p)
	B1=1.39919429  B2=1.40727466  B3=1.40569244  B4=1.40114719  B5=1.39916798  B6=1.08683144  B7=1.08712626  B8=1.50892622  B9=1.08920945  B10=1.08698443  B11=1.08659882  B12=1.54226285  B13=1.46835708  B14=1.54116945  B15=1.21047501  B16=1.33779269  B17=1.09606652  B18=1.01849565  B19=1.01387706  B20=0.98403167  B21=1.09398669  B22=1.09676406  A1=120.48638508  A2=118.64819781  A3=120.94343883  A4=119.87606800  A5=119.60876214  A6=120.01963184  A7=120.93371363  A8=119.32265483  A9=119.91578698  A10=120.14358122  A11=111.46994317  A12=114.70734970  A13=110.25903678  A14=122.37887928  A15=114.06551068  A16=109.53539677  A17=110.69078179  A18=111.77515325  A19=103.51079947  A20=110.88727828  A21=108.53676591  D1=-0.28760778  D2=0.36077193  D3=-0.93127682  D4=-179.67101844  D5=179.74999183  D6=-176.92026707  D7=178.37126568  D8=179.40824987  D9=179.97323183  D10=77.75842253  D11=51.30498743  D12=-72.75695062  D13=45.90762257  D14=135.39132728  D15=-162.21768723  D16=-24.06694088  D17=96.28056596  D18=-1.09969489  D19=-42.70464119  D20=172.85291819	B1=1.38914433  B2=1.39833359  B3=1.39719116  B4=1.39167236  B5=1.38894325  B6=1.08498483  B7=1.08524042  B8=1.50535818  B9=1.0871581  B10=1.08505616  B11=1.08478913  B12=1.53793808  B13=1.46390245  B14=1.53740819  B15=1.20453294  B16=1.32822333  B17=1.09432481  B18=1.01736801  B19=1.01233594  B20=0.98890068  B21=1.0927351  B22=1.09568851  A1=120.56520791  A2=118.48878114  A3=120.98894243  A4=119.92703695  A5=119.60908906  A6=120.16214706  A7=120.9645772  A8=119.35688392  A9=119.87457996  A10=120.18426954  A11=112.92706917  A12=115.66629004  A13=111.21906545  A14=122.96154959  A15=113.5076092  A16=109.64118671  A17=110.25232719  A18=111.86394774  A19=103.72138157  A20=110.6368307  A21=108.00816321  D1=0.16686173  D2=-0.22845777  D3=0.05979053  D4=-179.75289506  D5=179.93604757  D6=-178.13258192  D7=178.40209647  D8=179.61205704  D9=179.81020955  D10=82.02766544  D11=51.33870763  D12=-73.69325179  D13=-41.60153665  D14=140.34960151  D15=-156.95067808  D16=-28.11156296  D17=91.55472133  D18=-2.99040244  D19=-38.22626665  D20=172.42029516
	**********
	Alanine IIb.  Optimized molecular structures.
	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,1,B6,6,A5,5,D4,0  H,2,B7,1,A6,6,D5,0  C,3,B8,2,A7,1,D6,0  H,4,B9,3,A8,2,D7,0  H,5,B10,4,A9,3,D8,0  H,6,B11,1,A10,2,D9,0  C,9,B12,3,A11,2,D10,0  N,13,B13,9,A12,3,D11,0  C,13,B14,9,A13,3,D12,0  O,15,B15,13,A14,9,D13,0  O,15,B16,13,A15,9,D14,0  H,9,B17,3,A16,2,D15,0  H,14,B18,13,A17,9,D16,0  H,14,B19,13,A18,9,D17,0  H,17,B20,15,A19,13,D18,0  H,9,B21,3,A20,2,D19,0  H,13,B22,9,A21,3,D20,0
	MP2/6-311++G(d,p)	B3P86/6-31G(3d,3p)
	B1=1.40159615  B2=1.40417689  B3=1.40566435  B4=1.39829812  B5=1.39895896  B6=1.08683848  B7=1.08888673  B8=1.50716969  B9=1.08879823  B10=1.08686410  B11=1.08653809  B12=1.54077446  B13=1.46678263  B14=1.53228235  B15=1.20865966  B16=1.34393294  B17=1.09486276  B18=1.01674841  B19=1.01748886  B20=0.98131714  B21=1.09735603  B22=1.09658887  A1=120.74964801  A2=118.73875671  A3=120.69404347  A4=119.97754280  A5=120.15359959  A6=119.87446123  A7=121.02624160  A8=119.42857817  A9=119.85663495  A10=120.13751570  A11=111.16061560  A12=110.01971081  A13=107.61973631  A14=122.51029440  A15=113.89569960  A16=111.06048550  A17=110.82906067  A18=110.28728522  A19=104.01551487  A20=109.96210397  A21=108.62942469  D1=-0.42953776  D2=0.56730877  D3=0.69378388  D4=179.22179427  D5=179.29475399  D6=-177.04656294  D7=179.29499465  D8=179.40691515  D9=-179.84332972  D10=105.15554428  D11=-62.50070870  D12=178.00684585  D13=-76.06819316  D14=100.93554185  D15=-134.67343523  D16=152.88594357  D17=35.00090974  D18=5.04927911  D19=-15.25425208  D20=62.23869017	B1=1.39215093  B2=1.39589495  B3=1.3973303  B4=1.38820456  B5=1.38852097  B6=1.08497395  B7=1.08698753  B8=1.50392966  B9=1.08649749  B10=1.08501952  B11=1.0846897  B12=1.53742932  B13=1.46373174  B14=1.53123849  B15=1.2023169  B16=1.33256634  B17=1.09290715  B18=1.01405045  B19=1.01590655  B20=0.98687837  B21=1.09562366  B22=1.09581978  A1=120.87930783  A2=118.4699236  A3=120.7944696  A4=120.02485977  A5=120.1577755  A6=119.72614778  A7=120.96430416  A8=119.41641847  A9=119.7954652  A10=120.20015981  A11=112.45488121  A12=111.02151659  A13=108.02457514  A14=122.72590898  A15=113.65039897  A16=111.00376832  A17=110.92271031  A18=110.60640403  A19=104.08763191  A20=109.98510716  A21=108.35184762  D1=0.35007813  D2=-0.20630572  D3=-0.15331819  D4=179.38246962  D5=178.6056295  D6=-178.02915916  D7=179.23674199  D8=179.57491492  D9=-179.76061383  D10=102.12403699  D11=-63.51463558  D12=176.44101101  D13=-71.6416348  D14=106.74976456  D15=-137.75249399  D16=148.18123145  D17=30.09158683  D18=2.92535657  D19=-19.13907915  D20=61.07037548
			Phenylalanine_zm.html
			Last modified: 25 April 2015