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Geometry for CH3CH(NH2)COOH (Alanine) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0708 1.3446 -0.0280   -0.9762 1.4148 -0.0186
C2 1.4591 -1.1556 -0.2044   -1.5359 -1.0523 -0.1997
C3 0.6449 -0.0041 0.3751   -0.6417 0.0390 0.3785
C4 -0.8569 -0.1611 0.0530   0.8441 -0.2196 0.0480
O5 -1.4756 1.0039 -0.1594   1.5400 0.9010 -0.1646
O6 -1.4186 -1.2295 0.0314   1.3312 -1.3239 0.0204
H7 1.4235 1.3338 -0.9831   -1.3338 1.4312 -0.9719
H8 1.8212 1.6909 0.5622   -1.6981 1.8099 0.5765
H9 1.0253 -2.1116 0.0987   -1.1671 -2.0367 0.0985
H10 1.4530 -1.1218 -1.3008   -1.5332 -1.0156 -1.2960
H11 0.7022 -0.0410 1.4716   -0.6957 0.0027 1.4752
H12 2.4987 -1.1105 0.1378   -2.5682 -0.9371 0.1482
H13 -0.7488 1.6772 -0.1080   0.8614 1.6223 -0.1074
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5363 1.4706 2.4473 2.5724 3.5814 1.0183 1.0155 3.4588 2.8016 2.0747 2.8450 1.8514
C2 2.5363 1.5247 2.5336 3.6439 2.8884 2.6086 2.9700 1.0927 1.0969 2.1504 1.0954 3.5929
C3 1.4706 1.5247 1.5439 2.4079 2.4245 2.0593 2.0716 2.1593 2.1704 1.0987 2.1719 2.2366
C4 2.4473 2.5336 1.5439 1.3361 1.2073 2.9169 3.2956 2.7110 2.8445 2.1113 3.4883 1.8485
O5 2.5724 3.6439 2.4079 1.3361 2.2423 3.0318 3.4440 4.0034 3.7944 2.9146 4.5115 0.9921
O6 3.5814 2.8884 2.4245 1.2073 2.2423 3.9595 4.3939 2.5992 3.1674 2.8257 3.9206 2.9862
H7 1.0183 2.6086 2.0593 2.9169 3.0318 3.9595 1.6351 3.6332 2.4762 2.9045 2.8961 2.3670
H8 1.0155 2.9700 2.0716 3.2956 3.4440 4.3939 1.6351 3.9124 3.3936 2.2535 2.9132 2.6559
H9 3.4588 1.0927 2.1593 2.7110 4.0034 2.5992 3.6332 3.9124 1.7667 2.5054 1.7817 4.1887
H10 2.8016 1.0969 2.1704 2.8445 3.7944 3.1674 2.4762 3.3936 1.7667 3.0689 1.7785 3.7557
H11 2.0747 2.1504 1.0987 2.1113 2.9146 2.8257 2.9045 2.2535 2.5054 3.0689 2.4800 2.7482
H12 2.8450 1.0954 2.1719 3.4883 4.5115 3.9206 2.8961 2.9132 1.7817 1.7785 2.4800 4.2869
H13 1.8514 3.5929 2.2366 1.8485 0.9921 2.9862 2.3670 2.6559 4.1887 3.7557 2.7482 4.2869
Maximum atom distance is 4.5115Å between atoms O5 and H12.
picture of Alanine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C2 115.710 N1 C3 C4 108.527
C2 C3 C4 111.307 C3 C4 O5 113.260
C3 C4 O6 123.116 O5 C4 O6 123.596
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.812 C2 C3 H11 109.033
C3 N1 H7 110.348 C3 N1 H8 111.558
C3 C2 H9 110.080 C3 C2 H10 110.707
C3 C2 H12 110.916 C4 C3 H11 104.803
C4 O5 H13 104.140 H7 N1 H8 107.020
H9 C2 H10 107.579 H9 C2 H12 109.035
H10 C2 H12 108.437

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.