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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1192 1.3019 0.0404   1.2002 1.2275 0.0445
C2 1.3899 -1.1924 -0.2676   1.3096 -1.2763 -0.2851
C3 0.6444 -0.0436 0.3879   0.6423 -0.0879 0.3839
C4 -0.8575 -0.1274 0.0966   -0.8634 -0.0732 0.1005
O5 -1.4050 1.0519 -0.2231   -1.3362 1.1412 -0.2067
O6 -1.4752 -1.1643 0.0787   -1.5460 -1.0685 0.0776
H7 1.4110 1.3251 -0.9298   1.4879 1.2401 -0.9270
H8 1.9291 1.5488 0.5925   2.0270 1.4176 0.5940
H9 0.9407 -2.1414 0.0107   0.8022 -2.1970 -0.0118
H10 1.3380 -1.1027 -1.3527   1.2580 -1.1744 -1.3690
H11 0.7214 -0.1300 1.4734   0.7192 -0.1881 1.4682
H12 2.4360 -1.1870 0.0324   2.3554 -1.3401 0.0092
H13 -0.6307 1.6533 -0.2548   -0.5252 1.6923 -0.2380
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5278 1.4686 2.4400 2.5503 3.5798 1.0134 1.0107 3.4480 2.7877 2.0645 2.8158 1.8091
C2 2.5278 1.5182 2.5135 3.5847 2.8861 2.6031 2.9231 1.0862 1.0900 2.1463 1.0882 3.4901
C3 1.4686 1.5182 1.5322 2.4028 2.4175 2.0487 2.0562 2.1518 2.1523 1.0917 2.1548 2.2178
C4 2.4400 2.5135 1.5322 1.3389 1.2071 2.8826 3.2895 2.7013 2.8058 2.0948 3.4603 1.8292
O5 2.5503 3.5847 2.4028 1.3389 2.2377 2.9162 3.4682 3.9691 3.6664 2.9659 4.4532 0.9810
O6 3.5798 2.8861 2.4175 1.2071 2.2377 3.9426 4.3834 2.6069 3.1570 2.8000 3.9115 2.9603
H7 1.0134 2.6031 2.0487 2.8826 2.9162 3.9426 1.6235 3.6224 2.4655 2.8927 2.8787 2.1753
H8 1.0107 2.9231 2.0562 3.2895 3.4682 4.3834 1.6235 3.8643 3.3412 2.2479 2.8381 2.6984
H9 3.4480 1.0862 2.1518 2.7013 3.9691 2.6069 3.6224 3.8643 1.7594 2.4966 1.7740 4.1158
H10 2.7877 1.0900 2.1523 2.8058 3.6664 3.1570 2.4655 3.3412 1.7594 3.0517 1.7695 3.5605
H11 2.0645 2.1463 1.0917 2.0948 2.9659 2.8000 2.8927 2.2479 2.4966 3.0517 2.4765 2.8276
H12 2.8158 1.0882 2.1548 3.4603 4.4532 3.9115 2.8787 2.8381 1.7740 1.7695 2.4765 4.1898
H13 1.8091 3.4901 2.2178 1.8292 0.9810 2.9603 2.1753 2.6984 4.1158 3.5605 2.8276 4.1898
Maximum atom distance is 4.4532Å 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 115.615 N1 C3 C4 108.787
C2 C3 C4 110.974 C3 C4 O5 113.460
C3 C4 O6 123.461 O5 C4 O6 122.943
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.556 C2 C3 H11 109.560
C3 N1 H7 109.910 C3 N1 H8 110.709
C3 C2 H9 110.322 C3 C2 H10 110.134
C3 C2 H12 110.438 C4 C3 H11 104.704
C4 O5 H13 102.999 H7 N1 H8 106.656
H9 C2 H10 107.894 H9 C2 H12 109.341
H10 C2 H12 108.655

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