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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=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0557 1.3575 -0.0561   -0.9658 1.4232 -0.0466
C2 1.4703 -1.1353 -0.1791   -1.5416 -1.0371 -0.1749
C3 0.6443 0.0134 0.3790   -0.6402 0.0538 0.3823
C4 -0.8446 -0.1701 0.0531   0.8321 -0.2246 0.0482
O5 -1.5094 0.9864 -0.1235   1.5695 0.8870 -0.1284
O6 -1.3814 -1.2595 -0.0026   1.2969 -1.3463 -0.0134
H7 1.3482 1.3287 -1.0332   -1.2645 1.4166 -1.0222
H8 1.8579 1.6816 0.4798   -1.7427 1.7967 0.4944
H9 1.0729 -2.0905 0.1662   -1.2052 -2.0172 0.1655
H10 1.4315 -1.1317 -1.2729   -1.5081 -1.0324 -1.2688
H11 0.7026 0.0049 1.4749   -0.6935 0.0455 1.4785
H12 2.5140 -1.0454 0.1337   -2.5757 -0.8809 0.1436
H13 -0.8102 1.6869 -0.0645   0.9174 1.6311 -0.0637
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5301 1.4715 2.4406 2.5927 3.5765 1.0203 1.0177 3.4552 2.7960 2.0732 2.8172 1.8948
C2 2.5301 1.5209 2.5188 3.6583 2.8598 2.6106 2.9188 1.0906 1.0944 2.1506 1.0933 3.6302
C3 1.4715 1.5209 1.5352 2.4162 2.4227 2.0542 2.0654 2.1576 2.1585 1.0975 2.1626 2.2612
C4 2.4406 2.5188 1.5352 1.3456 1.2157 2.8696 3.3037 2.7162 2.8042 2.1086 3.4717 1.8610
O5 2.5927 3.6583 2.4162 1.3456 2.2528 3.0184 3.4909 4.0274 3.8022 2.9002 4.5147 0.9915
O6 3.5765 2.8598 2.4227 1.2157 2.2528 3.9002 4.4018 2.5967 3.0891 2.8504 3.9037 3.0019
H7 1.0203 2.6106 2.0542 2.8696 3.0184 3.9002 1.6350 3.6338 2.4734 2.9085 2.8908 2.3928
H8 1.0177 2.9188 2.0654 3.3037 3.4909 4.4018 1.6350 3.8656 3.3418 2.2663 2.8261 2.7231
H9 3.4552 1.0906 2.1576 2.7162 4.0274 2.5967 3.6338 3.8656 1.7660 2.4981 1.7804 4.2271
H10 2.7960 1.0944 2.1585 2.8042 3.8022 3.0891 2.4734 3.3418 1.7660 3.0616 1.7770 3.7986
H11 2.0732 2.1506 1.0975 2.1086 2.9002 2.8504 2.9085 2.2663 2.4981 3.0616 2.4865 2.7364
H12 2.8172 1.0933 2.1626 3.4717 4.5147 3.9037 2.8908 2.8261 1.7804 1.7770 2.4865 4.3076
H13 1.8948 3.6302 2.2612 1.8610 0.9915 3.0019 2.3928 2.7231 4.2271 3.7986 2.7364 4.3076
Maximum atom distance is 4.5147Å 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 115.442 N1 C3 C4 108.515
C2 C3 C4 111.010 C3 C4 O5 113.849
C3 C4 O6 123.029 O5 C4 O6 123.090
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.705 C2 C3 H11 109.374
C3 N1 H7 109.722 C3 N1 H8 110.825
C3 C2 H9 110.330 C3 C2 H10 110.180
C3 C2 H12 110.568 C4 C3 H11 105.224
C4 O5 H13 104.535 H7 N1 H8 106.695
H9 C2 H10 107.848 H9 C2 H12 109.220
H10 C2 H12 108.631

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