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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

B3PW91/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.1188 1.2946 -0.0068   -1.0284 1.3675 0.0060
C2 1.3737 -1.2410 -0.2416   -1.4560 -1.1437 -0.2401
C3 0.6491 -0.0617 0.4044   -0.6497 -0.0197 0.4077
C4 -0.8682 -0.1229 0.0626   0.8582 -0.1818 0.0571
O5 -1.3526 1.1081 -0.2043   1.4236 1.0149 -0.2063
O6 -1.5111 -1.1659 0.0612   1.4288 -1.2660 0.0469
H7 1.5475 1.2801 -0.9372   -1.4620 1.3871 -0.9221
H8 1.7526 1.7298 0.6660   -1.6277 1.8411 0.6844
H9 0.8182 -2.1528 -0.0025   -0.9624 -2.0923 -0.0087
H10 1.3803 -1.1312 -1.3334   -1.4609 -1.0278 -1.3313
H11 0.7274 -0.1269 1.4971   -0.7264 -0.0853 1.5005
H12 2.4045 -1.3318 0.1167   -2.4886 -1.1663 0.1235
H13 -0.4796 1.6874 -0.1665   0.5920 1.6519 -0.1608
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5592 1.4930 2.4418 2.4863 3.6021 1.0245 1.0217 3.4605 2.7772 2.1061 2.9268 1.6536
C2 2.5592 1.5275 2.5237 3.5989 2.9016 2.6211 3.1294 1.0941 1.0973 2.1639 1.0950 3.4664
C3 1.4930 1.5275 1.5566 2.3971 2.4503 2.0994 2.1203 2.1371 2.1676 1.0975 2.1857 2.1585
C4 2.4418 2.5237 1.5566 1.3495 1.2252 2.9671 3.2658 2.6399 2.8322 2.1457 3.4893 1.8658
O5 2.4863 3.5989 2.3971 1.3495 2.2949 2.9962 3.2843 3.9226 3.7092 2.9574 4.4913 1.0485
O6 3.6021 2.9016 2.4503 1.2252 2.2949 4.0416 4.4049 2.5306 3.2104 2.8552 3.9195 3.0426
H7 1.0245 2.6211 2.0994 2.9671 2.9962 4.0416 1.6776 3.6319 2.4494 2.9288 2.9440 2.2065
H8 1.0217 3.1294 2.1203 3.2658 3.2843 4.4049 1.6776 4.0491 3.5102 2.2780 3.1781 2.3827
H9 3.4605 1.0941 2.1371 2.6399 3.9226 2.5306 3.6319 4.0491 1.7694 2.5222 1.7901 4.0569
H10 2.7772 1.0973 2.1676 2.8322 3.7092 3.2104 2.4494 3.5102 1.7694 3.0736 1.7866 3.5729
H11 2.1061 2.1639 1.0975 2.1457 2.9574 2.8552 2.9288 2.2780 2.5222 3.0736 2.4840 2.7416
H12 2.9268 1.0950 2.1857 3.4893 4.4913 3.9195 2.9440 3.1781 1.7901 1.7866 2.4840 4.1850
H13 1.6536 3.4664 2.1585 1.8658 1.0485 3.0426 2.2065 2.3827 4.0569 3.5729 2.7416 4.1850
Maximum atom distance is 4.4913Å 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 115.827 N1 C3 C4 106.373
C2 C3 C4 109.824 C3 C4 O5 110.942
C3 C4 O6 123.041 O5 C4 O6 126.012
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 107.806 C2 C3 H11 109.963
C3 N1 H7 111.651 C3 N1 H8 113.630
C3 C2 H9 108.069 C3 C2 H10 110.268
C3 C2 H12 111.849 C4 C3 H11 106.607
C4 O5 H13 101.423 H7 N1 H8 110.142
H9 C2 H10 107.691 H9 C2 H12 109.713
H10 C2 H12 109.156

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