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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

B1B95/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0843 1.3363 -0.0302   -0.9978 1.4023 -0.0140
C2 1.4387 -1.1610 -0.2017   -1.5102 -1.0662 -0.2027
C3 0.6426 -0.0004 0.3722   -0.6395 0.0372 0.3757
C4 -0.8531 -0.1554 0.0535   0.8419 -0.2094 0.0477
O5 -1.4728 1.0033 -0.1567   1.5325 0.9096 -0.1571
O6 -1.4099 -1.2172 0.0304   1.3303 -1.3040 0.0133
H7 1.4375 1.3184 -0.9796   -1.3562 1.4143 -0.9616
H8 1.8362 1.6684 0.5572   -1.7243 1.7765 0.5801
H9 0.9730 -2.1034 0.0828   -1.1036 -2.0384 0.0720
H10 1.4518 -1.1131 -1.2935   -1.5257 -1.0089 -1.2940
H11 0.6932 -0.0388 1.4655   -0.6869 -0.0067 1.4689
H12 2.4688 -1.1446 0.1568   -2.5354 -0.9876 0.1616
H13 -0.7571 1.6711 -0.1116   0.8606 1.6208 -0.1030
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5282 1.4642 2.4466 2.5818 3.5700 1.0132 1.0103 3.4433 2.7804 2.0690 2.8472 1.8733
C2 2.5282 1.5199 2.5157 3.6281 2.8586 2.5986 2.9563 1.0890 1.0930 2.1435 1.0908 3.5848
C3 1.4642 1.5199 1.5371 2.4005 2.4105 2.0491 2.0601 2.1484 2.1605 1.0951 2.1658 2.2332
C4 2.4466 2.5157 1.5371 1.3307 1.1992 2.9132 3.2883 2.6703 2.8363 2.0972 3.4676 1.8364
O5 2.5818 3.6281 2.4005 1.3307 2.2293 3.0408 3.4499 3.9612 3.7849 2.8998 4.4998 0.9799
O6 3.5700 2.8586 2.4105 1.1992 2.2293 3.9443 4.3751 2.5429 3.1548 2.8056 3.8814 2.9646
H7 1.0132 2.5986 2.0491 2.9132 3.0408 3.9443 1.6259 3.6129 2.4517 2.8939 2.9020 2.3863
H8 1.0103 2.9563 2.0601 3.2883 3.4499 4.3751 1.6259 3.8983 3.3630 2.2463 2.9109 2.6782
H9 3.4433 1.0890 2.1484 2.6703 3.9612 2.5429 3.6129 3.8983 1.7618 2.5005 1.7782 4.1567
H10 2.7804 1.0930 2.1605 2.8363 3.7849 3.1548 2.4517 3.3630 1.7618 3.0564 1.7717 3.7454
H11 2.0690 2.1435 1.0951 2.0972 2.8998 2.8056 2.8939 2.2463 2.5005 3.0564 2.4674 2.7412
H12 2.8472 1.0908 2.1658 3.4676 4.4998 3.8814 2.9020 2.9109 1.7782 1.7717 2.4674 4.2903
H13 1.8733 3.5848 2.2332 1.8364 0.9799 2.9646 2.3863 2.6782 4.1567 3.7454 2.7412 4.2903
Maximum atom distance is 4.4998Å 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 115.809 N1 C3 C4 109.184
C2 C3 C4 110.756 C3 C4 O5 113.459
C3 C4 O6 123.029 O5 C4 O6 123.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 107.004 C2 C3 H11 109.024
C3 N1 H7 110.276 C3 N1 H8 111.398
C3 C2 H9 109.768 C3 C2 H10 110.488
C3 C2 H12 111.039 C4 C3 H11 104.382
C4 O5 H13 104.239 H7 N1 H8 106.926
H9 C2 H10 107.698 H9 C2 H12 109.329
H10 C2 H12 108.442

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