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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

MP2/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0565 1.3573 -0.0563   -0.9545 1.4313 -0.0447
C2 1.4706 -1.1361 -0.1788   -1.5508 -1.0244 -0.1757
C3 0.6448 0.0137 0.3784   -0.6401 0.0591 0.3820
C4 -0.8453 -0.1701 0.0529   0.8308 -0.2319 0.0475
O5 -1.5082 0.9887 -0.1233   1.5760 0.8761 -0.1272
O6 -1.3826 -1.2599 -0.0027   1.2865 -1.3578 -0.0157
H7 1.3511 1.3266 -1.0281   -1.2554 1.4269 -1.0150
H8 1.8538 1.6788 0.4795   -1.7232 1.8079 0.4969
H9 1.0714 -2.0863 0.1656   -1.2206 -2.0029 0.1624
H10 1.4323 -1.1315 -1.2686   -1.5179 -1.0175 -1.2656
H11 0.7018 0.0046 1.4708   -0.6920 0.0491 1.4747
H12 2.5101 -1.0469 0.1338   -2.5794 -0.8607 0.1430
H13 -0.8103 1.6782 -0.0659   0.9308 1.6146 -0.0631
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5305 1.4710 2.4417 2.5920 3.5779 1.0159 1.0130 3.4507 2.7937 2.0707 2.8158 1.8942
C2 2.5305 1.5213 2.5199 3.6594 2.8613 2.6078 2.9161 1.0867 1.0905 2.1479 1.0891 3.6243
C3 1.4710 1.5213 1.5362 2.4161 2.4243 2.0496 2.0603 2.1534 2.1550 1.0940 2.1596 2.2551
C4 2.4417 2.5199 1.5362 1.3466 1.2163 2.8693 3.2993 2.7125 2.8032 2.1058 3.4689 1.8525
O5 2.5920 3.6594 2.4161 1.3466 2.2553 3.0180 3.4847 4.0241 3.8017 2.8972 4.5118 0.9828
O6 3.5779 2.8613 2.4243 1.2163 2.2553 3.9006 4.3980 2.5948 3.0891 2.8487 3.9009 2.9940
H7 1.0159 2.6078 2.0496 2.8693 3.0180 3.9006 1.6278 3.6265 2.4712 2.9007 2.8856 2.3919
H8 1.0130 2.9161 2.0603 3.2993 3.4847 4.3980 1.6278 3.8583 3.3364 2.2611 2.8248 2.7194
H9 3.4507 1.0867 2.1534 2.7125 4.0241 2.5948 3.6265 3.8583 1.7604 2.4924 1.7752 4.2149
H10 2.7937 1.0905 2.1550 2.8032 3.8017 3.0891 2.4712 3.3364 1.7604 3.0543 1.7707 3.7908
H11 2.0707 2.1479 1.0940 2.1058 2.8972 2.8487 2.9007 2.2611 2.4924 3.0543 2.4826 2.7293
H12 2.8158 1.0891 2.1596 3.4689 4.5118 3.9009 2.8856 2.8248 1.7752 1.7707 2.4826 4.3001
H13 1.8942 3.6243 2.2551 1.8525 0.9828 2.9940 2.3919 2.7194 4.2149 3.7908 2.7293 4.3001
Maximum atom distance is 4.5118Å 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 115.475 N1 C3 C4 108.552
C2 C3 C4 111.007 C3 C4 O5 113.720
C3 C4 O6 123.050 O5 C4 O6 123.199
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.743 C2 C3 H11 109.341
C3 N1 H7 109.654 C3 N1 H8 110.724
C3 C2 H9 110.204 C3 C2 H10 110.106
C3 C2 H12 110.552 C4 C3 H11 105.142
C4 O5 H13 104.271 H7 N1 H8 106.702
H9 C2 H10 107.912 H9 C2 H12 109.348
H10 C2 H12 108.661

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