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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0770 1.3555 -0.0445   1.1650 1.2807 -0.0451
C2 1.4736 -1.1233 -0.1888   1.3942 -1.2186 -0.2008
C3 0.6421 0.0221 0.3702   0.6440 -0.0225 0.3669
C4 -0.8484 -0.1666 0.0625   -0.8573 -0.1097 0.0664
O5 -1.5413 0.9352 -0.1372   -1.4760 1.0367 -0.1256
O6 -1.3562 -1.2292 0.0113   -1.4353 -1.1358 0.0139
H7 1.3973 1.3515 -0.9909   1.4796 1.2591 -0.9931
H8 1.8362 1.6759 0.5155   1.9468 1.5472 0.5121
H9 1.0776 -2.0723 0.1372   0.9372 -2.1403 0.1237
H10 1.4600 -1.1128 -1.2731   1.3759 -1.2027 -1.2850
H11 0.6920 0.0018 1.4532   0.6978 -0.0505 1.4495
H12 2.5015 -1.0366 0.1408   2.4272 -1.2021 0.1237
H13 -0.9273 1.6629 -0.1275   -0.8146 1.7217 -0.1164
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5145 1.4626 2.4567 2.6534 3.5503 0.9991 0.9963 3.4327 2.7837 2.0552 2.7903 2.0294
C2 2.5145 1.5217 2.5239 3.6509 2.8388 2.6026 2.9091 1.0787 1.0845 2.1384 1.0830 3.6785
C3 1.4626 1.5217 1.5336 2.4205 2.3849 2.0470 2.0451 2.1518 2.1581 1.0843 2.1519 2.3245
C4 2.4567 2.5239 1.5336 1.3168 1.1789 2.9081 3.2874 2.7105 2.8298 2.0821 3.4619 1.8410
O5 2.6534 3.6509 2.4205 1.3168 2.1774 3.0883 3.5189 3.9974 3.8069 2.8962 4.5066 0.9522
O6 3.5503 2.8388 2.3849 1.1789 2.1774 3.9046 4.3458 2.5788 3.0975 2.7909 3.8647 2.9271
H7 0.9991 2.6026 2.0470 2.9081 3.0883 3.9046 1.6022 3.6190 2.4811 2.8797 2.8641 2.4993
H8 0.9963 2.9091 2.0451 3.2874 3.5189 4.3458 1.6022 3.8429 3.3343 2.2342 2.8179 2.8374
H9 3.4327 1.0787 2.1518 2.7105 3.9974 2.5788 3.6190 3.8429 1.7481 2.4865 1.7607 4.2476
H10 2.7837 1.0845 2.1581 2.8298 3.8069 3.0975 2.4811 3.3343 1.7481 3.0438 1.7578 3.8362
H11 2.0552 2.1384 1.0843 2.0821 2.8962 2.7909 2.8797 2.2342 2.4865 3.0438 2.4647 2.8072
H12 2.7903 1.0830 2.1519 3.4619 4.5066 3.8647 2.8641 2.8179 1.7607 1.7578 2.4647 4.3722
H13 2.0294 3.6785 2.3245 1.8410 0.9522 2.9271 2.4993 2.8374 4.2476 3.8362 2.8072 4.3722
Maximum atom distance is 4.5066Å 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 114.810 N1 C3 C4 110.133
C2 C3 C4 111.393 C3 C4 O5 116.038
C3 C4 O6 122.563 O5 C4 O6 121.398
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.655 C2 C3 H11 109.129
C3 N1 H7 111.112 C3 N1 H8 111.121
C3 C2 H9 110.524 C3 C2 H10 110.681
C3 C2 H12 110.275 C4 C3 H11 104.050
C4 O5 H13 107.376 H7 N1 H8 106.819
H9 C2 H10 107.824 H9 C2 H12 109.079
H10 C2 H12 108.386

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