return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1338 1.3098 0.0249   1.2118 1.2378 0.0316
C2 1.4220 -1.1907 -0.2578   1.3453 -1.2725 -0.2775
C3 0.6442 -0.0399 0.3806   0.6424 -0.0831 0.3766
C4 -0.8680 -0.1394 0.0590   -0.8746 -0.0867 0.0625
O5 -1.4371 1.0490 -0.2282   -1.3714 1.1370 -0.2098
O6 -1.4858 -1.1770 0.0924   -1.5545 -1.0849 0.0889
H7 1.5786 1.2999 -0.8886   1.6507 1.2101 -0.8844
H8 1.8206 1.6456 0.6904   1.9212 1.5242 0.6966
H9 0.9720 -2.1488 0.0089   0.8389 -2.2041 -0.0178
H10 1.4034 -1.1031 -1.3502   1.3267 -1.1728 -1.3688
H11 0.7010 -0.1307 1.4723   0.6990 -0.1883 1.4670
H12 2.4642 -1.1785 0.0751   2.3879 -1.3275 0.0497
H13 -0.6830 1.6907 -0.1863   -0.5793 1.7310 -0.1657
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5329 1.4792 2.4715 2.5964 3.6126 1.0161 1.0135 3.4624 2.7903 2.0874 2.8221 1.8682
C2 2.5329 1.5286 2.5396 3.6320 2.9289 2.5740 3.0170 1.0917 1.0961 2.1532 1.0941 3.5690
C3 1.4792 1.5286 1.5491 2.4265 2.4316 2.0686 2.0787 2.1663 2.1684 1.0969 2.1685 2.2533
C4 2.4715 2.5396 1.5491 1.3485 1.2081 2.9925 3.2883 2.7250 2.8414 2.1116 3.4905 1.8556
O5 2.5964 3.6320 2.4265 1.3485 2.2494 3.0973 3.4369 4.0106 3.7360 2.9757 4.5026 0.9911
O6 3.6126 2.9289 2.4316 1.2081 2.2494 4.0605 4.3883 2.6442 3.2301 2.7895 3.9501 2.9909
H7 1.0161 2.5740 2.0686 2.9925 3.0973 4.0605 1.6344 3.6148 2.4532 2.8966 2.8028 2.4001
H8 1.0135 3.0170 2.0787 3.2883 3.4369 4.3883 1.6344 3.9474 3.4486 2.2405 2.9612 2.6530
H9 3.4624 1.0917 2.1663 2.7250 4.0106 2.6442 3.6148 3.9474 1.7683 2.5075 1.7812 4.1855
H10 2.7903 1.0961 2.1684 2.8414 3.7360 3.2301 2.4532 3.4486 1.7683 3.0667 1.7783 3.6759
H11 2.0874 2.1532 1.0969 2.1116 2.9757 2.7895 2.8966 2.2405 2.5075 3.0667 2.4817 2.8255
H12 2.8221 1.0941 2.1685 3.4905 4.5026 3.9501 2.8028 2.9612 1.7812 1.7783 2.4817 4.2668
H13 1.8682 3.5690 2.2533 1.8556 0.9911 2.9909 2.4001 2.6530 4.1855 3.6759 2.8255 4.2668
Maximum atom distance is 4.5026Å 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 114.712 N1 C3 C4 109.378
C2 C3 C4 111.205 C3 C4 O5 113.552
C3 C4 O6 123.274 O5 C4 O6 123.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 107.314 C2 C3 H11 109.082
C3 N1 H7 110.618 C3 N1 H8 111.640
C3 C2 H9 110.419 C3 C2 H10 110.326
C3 C2 H12 110.446 C4 C3 H11 104.587
C4 O5 H13 103.913 H7 N1 H8 107.269
H9 C2 H10 107.855 H9 C2 H12 109.155
H10 C2 H12 108.575

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