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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/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2995 -1.1486 -0.2575   -1.2511 -1.1903 -0.3033
C2 1.2802 1.2626 0.4885   -1.3316 1.1915 0.5279
C3 0.6333 0.1903 -0.4425   -0.6394 0.1801 -0.4380
C4 -0.8854 0.0518 -0.0925   0.8828 0.0909 -0.0871
O5 -1.2023 -1.1436 0.5576   1.2463 -1.1131 0.5214
O6 -1.7350 0.9383 -0.3431   1.6963 1.0194 -0.3027
H7 2.1964 -1.0949 0.2312   -2.1507 -1.1905 0.1835
H8 1.3907 -1.6883 -1.1228   -1.3181 -1.7021 -1.1876
H9 0.7252 2.2115 0.4099   -0.8154 2.1643 0.4854
H10 1.2506 0.9239 1.5402   -1.2909 0.8169 1.5671
H11 0.6928 0.5403 -1.4899   -0.7104 0.5646 -1.4725
H12 2.3305 1.4387 0.1958   -2.3875 1.3352 0.2376
H13 -0.3529 -1.6768 0.6018   0.4191 -1.6815 0.5433
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5240 1.5068 2.4984 2.6312 3.6838 1.0229 1.0239 3.4736 2.7439 2.1770 2.8218 1.9359
C2 2.5240 1.5605 2.5482 3.4579 3.1445 2.5423 3.3640 1.1021 1.1053 2.1865 1.1044 3.3644
C3 1.5068 1.5605 1.5647 2.4797 2.4856 2.1328 2.1367 2.1956 2.2023 1.1060 2.2014 2.3556
C4 2.4984 2.5482 1.5647 1.3971 1.2531 3.3041 3.0447 2.7406 2.8264 2.1639 3.5141 1.9374
O5 2.6312 3.4579 2.4797 1.3971 2.3301 3.4147 3.1375 3.8722 3.3550 3.2587 4.3908 1.0039
O6 3.6838 3.1445 2.4856 1.2531 2.3301 4.4631 4.1565 2.8706 3.5299 2.7143 4.1314 3.1051
H7 1.0229 2.5423 2.1328 3.3041 3.4147 4.4631 1.6837 3.6234 2.5852 2.8102 2.5373 2.6410
H8 1.0239 3.3640 2.1367 3.0447 3.1375 4.1565 1.6837 4.2428 3.7329 2.3640 3.5214 2.4524
H9 3.4736 1.1021 2.1956 2.7406 3.8722 2.8706 3.6234 4.2428 1.7921 2.5305 1.7945 4.0395
H10 2.7439 1.1053 2.2023 2.8264 3.3550 3.5299 2.5852 3.7329 1.7921 3.1048 1.7996 3.1960
H11 2.1770 2.1865 1.1060 2.1639 3.2587 2.7143 2.8102 2.3640 2.5305 3.1048 2.5161 3.2224
H12 2.8218 1.1044 2.2014 3.5141 4.3908 4.1314 2.5373 3.5214 1.7945 1.7996 2.5161 4.1317
H13 1.9359 3.3644 2.3556 1.9374 1.0039 3.1051 2.6410 2.4524 4.0395 3.1960 3.2224 4.1317
Maximum atom distance is 4.4631Å between atoms O6 and H7.
picture of Alanine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C2 110.737 N1 C3 C4 108.845
C2 C3 C4 109.252 C3 C4 O5 113.575
C3 C4 O6 123.412 O5 C4 O6 122.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 111.943 C2 C3 H11 108.979
C3 N1 H7 113.558 C3 N1 H8 113.831
C3 C2 H9 109.902 C3 C2 H10 110.240
C3 C2 H12 110.222 C4 C3 H11 106.983
C4 O5 H13 106.439 H7 N1 H8 110.695
H9 C2 H10 108.556 H9 C2 H12 108.830
H10 C2 H12 109.053

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