| N-Acetyl-Valinamide, B3P86/6-31G(3d,3p) optimized C7 and C5 molecular structures
(Å and degrees). |
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 | C C,1,B1 O,2,B2,1,A1 N,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 O,5,B5,4,A4,1,D3,0 N,2,B6,1,A5,4,D4,0 H,4,B7,1,A6,2,D5,0 H,7,B8,2,A7,1,D6,0 H,1,B9,4,A8,5,D7,0 C,1,B10,4,A9,5,D8,0 C,5,B11,4,A10,1,D9,0 H,12,B12,5,A11,4,D10,0 H,12,B13,5,A12,4,D11,0 H,12,B14,5,A13,4,D12,0 H,7,B15,2,A14,1,D13,0 H,11,B16,1,A15,4,D14,0 C,11,B17,1,A16,4,D15,0 H,18,B18,11,A17,1,D16,0 H,18,B19,11,A18,1,D17,0 H,18,B20,11,A19,1,D18,0 C,11,B21,1,A20,4,D19,0 H,22,B22,11,A21,1,D20,0 H,22,B23,11,A22,1,D21,0 H,22,B24,11,A23,1,D22,0 |
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| C7 |
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C5 |
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| B1=1.5400963 B2=1.21851616 B3=1.4570265 B4=1.35419847 B5=1.22751666 B6=1.35424391 B7=1.00827401 B8=1.0087379 B9=1.09564997 B10=1.52831931 B11=1.50769908 B12=1.09179154 B13=1.09155208 B14=1.09139676 B15=1.01589622 B16=1.09753476 B17=1.52666393 B18=1.09290653 B19=1.09070896 B20=1.09553893 B21=1.52646354 B22=1.09511987 B23=1.09262987 B24=1.09299995 A1=122.67733848 A2=107.81743982 A3=122.4894033 A4=122.15712417 A5=113.27896416 A6=117.85343293 A7=116.9754563 A8=106.01701205 A9=111.73150706 A10=116.23723364 A11=108.8515164 A12=113.58433426 A13=108.54697037 A14=118.18450384 A15=107.16358593 A16=110.12069793 A17=110.32905531 A18=111.43647565 A19=110.82625886 A20=111.5628845 A21=110.88559409 A22=112.7611437 A23=110.24453315 D1=-98.61394415 D2=-82.7020503 D3=-0.69910191 D4=80.25749332 D5=88.41293862 D6=-168.72401477 D7=33.60249808 D8=153.17579125 D9=179.79973414 D10=-119.40025311 D11=2.44242063 D12=124.00196946 D13=-15.61903156 D14=66.20245584 D15=-176.82425413 D16=-179.72227581 D17=-59.83995272 D18=61.32230967 D19=-53.7140531 D20=-61.83356715 D21=58.76431176 D22=179.13073456 |
B1=1.5260509 B2=1.22017452 B3=1.44263353 B4=1.3630006 B5=1.2205877 B6=1.35496499 B7=1.01328064 B8=1.00756639 B9=1.0967709 B10=1.54880959 B11=1.51010573 B12=1.09318575 B13=1.09169203 B14=1.08991774 B15=1.00594558 B16=1.09818201 B17=1.52420879 B18=1.09364397 B19=1.09227544 B20=1.09312532 B21=1.52508227 B22=1.09384553 B23=1.09318395 B24=1.09296344 A1=121.904751 A2=107.3223661 A3=121.3726366 A4=122.64088061 A5=115.56300557 A6=114.05222973 A7=117.85740291 A8=107.13588815 A9=113.23980755 A10=115.25334018 A11=108.73207133 A12=113.09614645 A13=108.90514748 A14=121.42108195 A15=106.15009135 A16=110.5957616 A17=110.35874707 A18=111.7885597 A19=110.81075442 A20=111.8888387 A21=110.58146883 A22=112.23768411 A23=110.39088304 D1=-17.57931219 D2=-131.65747163 D3=-11.81731334 D4=165.1449685 D5=21.93424775 D6=-176.88787338 D7=-13.56988681 D8=105.63962662 D9=168.40665738 D10=-102.50605934 D11=18.23673919 D12=140.43300999 D13=-13.88026506 D14=178.10066111 D15=-64.6399574 D16=-177.49063038 D17=-56.60333148 D18=63.04521896 D19=60.23794196 D20=-63.0743381 D21=57.44076317 D22=177.93761307 |
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