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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0600 1.3479 -0.0565   1.1419 1.2790 -0.0636
C2 1.4638 -1.1408 -0.1790   1.3911 -1.2311 -0.1596
C3 0.6422 0.0115 0.3781   0.6398 -0.0245 0.3815
C4 -0.8485 -0.1704 0.0602   -0.8577 -0.1169 0.0571
O5 -1.4922 0.9890 -0.1244   -1.4273 1.0783 -0.1425
O6 -1.3898 -1.2448 -0.0058   -1.4643 -1.1562 -0.0015
H7 1.3389 1.3335 -1.0319   1.4243 1.2374 -1.0373
H8 1.8524 1.6768 0.4798   1.9504 1.5635 0.4739
H9 1.0880 -2.0947 0.1850   0.9550 -2.1561 0.2116
H10 1.4068 -1.1501 -1.2692   1.3391 -1.2479 -1.2499
H11 0.6976 -0.0004 1.4705   0.6889 -0.0288 1.4744
H12 2.5078 -1.0294 0.1149   2.4385 -1.1816 0.1391
H13 -0.8006 1.6732 -0.0675   -0.6949 1.7189 -0.0884
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5243 1.4661 2.4416 2.5782 3.5674 1.0146 1.0117 3.4512 2.7984 2.0690 2.7887 1.8889
C2 2.5243 1.5209 2.5190 3.6438 2.8607 2.6201 2.9196 1.0879 1.0917 2.1467 1.0903 3.6137
C3 1.4661 1.5209 1.5350 2.4008 2.4196 2.0545 2.0611 2.1615 2.1558 1.0939 2.1524 2.2454
C4 2.4416 2.5190 1.5350 1.3389 1.2049 2.8704 3.2989 2.7329 2.7953 2.0996 3.4649 1.8487
O5 2.5782 3.6438 2.4008 1.3389 2.2393 2.9929 3.4676 4.0327 3.7803 2.8841 4.4868 0.9745
O6 3.5674 2.8607 2.4196 1.2049 2.2393 3.8918 4.3912 2.6265 3.0702 2.8435 3.9054 2.9775
H7 1.0146 2.6201 2.0545 2.8704 2.9929 3.8918 1.6330 3.6464 2.4958 2.9073 2.8748 2.3713
H8 1.0117 2.9196 2.0611 3.2989 3.4676 4.3912 1.6330 3.8594 3.3539 2.2644 2.8082 2.7088
H9 3.4512 1.0879 2.1615 2.7329 4.0327 2.6265 3.6464 3.8594 1.7631 2.4882 1.7764 4.2223
H10 2.7984 1.0917 2.1558 2.7953 3.7803 3.0702 2.4958 3.3539 1.7631 3.0546 1.7727 3.7800
H11 2.0690 2.1467 1.0939 2.0996 2.8841 2.8435 2.9073 2.2644 2.4882 3.0546 2.4846 2.7224
H12 2.7887 1.0903 2.1524 3.4649 4.4868 3.9054 2.8748 2.8082 1.7764 1.7727 2.4846 4.2758
H13 1.8889 3.6137 2.2454 1.8487 0.9745 2.9775 2.3713 2.7088 4.2223 3.7800 2.7224 4.2758
Maximum atom distance is 4.4868Å 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 115.352 N1 C3 C4 108.866
C2 C3 C4 111.038 C3 C4 O5 113.132
C3 C4 O6 123.594 O5 C4 O6 123.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.944 C2 C3 H11 109.282
C3 N1 H7 110.503 C3 N1 H8 111.245
C3 C2 H9 110.803 C3 C2 H10 110.124
C3 C2 H12 109.941 C4 C3 H11 104.754
C4 O5 H13 104.994 H7 N1 H8 107.393
H9 C2 H10 107.978 H9 C2 H12 109.276
H10 C2 H12 108.666

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