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Geometry for CH3NHCH2COOH (Sarcosine) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.2163 0.2766 -0.3229   -1.2131 0.2827 -0.3296
C2 2.5412 -0.0560 0.1765   -2.5421 -0.0326 0.1704
C3 0.1846 -0.6826 0.0329   -0.1904 -0.6805 0.0409
C4 -1.2133 -0.0766 0.0334   1.2126 -0.0863 0.0376
O5 -1.2722 1.2379 0.1125   1.2823 1.2286 0.1004
O6 -2.1849 -0.7384 -0.0339   2.1787 -0.7570 -0.0188
H7 1.2558 0.3668 -1.3163   -1.2493 0.3608 -1.3241
H8 0.1641 -1.5627 -0.5971   -0.1757 -1.5686 -0.5779
H9 2.8881 -1.0313 -0.1549   -2.8963 -1.0091 -0.1497
H10 3.2474 0.6913 -0.1566   -3.2411 0.7163 -0.1739
H11 0.3591 -1.0205 1.0470   -0.3704 -1.0043 1.0587
H12 2.5306 -0.0485 1.2582   -2.5341 -0.0117 1.2519
H13 -0.3775 1.5639 0.0944   0.3903 1.5617 0.0759
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 1.4545 1.4529 2.4809 2.7031 3.5612 0.9982 2.1367 2.1293 2.0796 2.0721 2.0816 2.0908
C2 1.4545 2.4427 3.7573 4.0275 4.7798 2.0148 2.9188 1.0869 1.0808 2.5396 1.0817 3.3391
C3 1.4529 2.4427 1.5237 2.4119 2.3711 2.0171 1.0825 2.7323 3.3621 1.0831 2.7216 2.3165
C4 2.4809 3.7573 1.5237 1.3182 1.1775 2.8487 2.1221 4.2153 4.5303 2.0955 3.9393 1.8421
O5 2.7031 4.0275 2.4119 1.3182 2.1818 3.0317 3.2265 4.7466 4.5605 2.9385 4.1748 0.9525
O6 3.5612 4.7798 2.3711 1.1775 2.1818 3.8347 2.5524 5.0829 5.6186 2.7785 4.9377 2.9298
H7 0.9982 2.0148 2.0171 2.8487 3.0317 3.8347 2.3307 2.4429 2.3273 2.8833 2.9026 2.4679
H8 2.1367 2.9188 1.0825 2.1221 3.2265 2.5524 2.3307 2.8104 3.8446 1.7421 3.3667 3.2476
H9 2.1293 1.0869 2.7323 4.2153 4.7466 5.0829 2.4429 2.8104 1.7596 2.8001 1.7580 4.1787
H10 2.0796 1.0808 3.3621 4.5303 4.5605 5.6186 2.3273 3.8446 1.7596 3.5666 1.7500 3.7368
H11 2.0721 2.5396 1.0831 2.0955 2.9385 2.7785 2.8833 1.7421 2.8001 3.5666 2.3884 2.8511
H12 2.0816 1.0817 2.7216 3.9393 4.1748 4.9377 2.9026 3.3667 1.7580 1.7500 2.3884 3.5229
H13 2.0908 3.3391 2.3165 1.8421 0.9525 2.9298 2.4679 3.2476 4.1787 3.7368 2.8511 3.5229
Maximum atom distance is 5.6186Å between atoms O6 and H10.
picture of Sarcosine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C4 112.893 C2 N1 C3 114.315
C3 C4 O5 115.953 C3 C4 O6 122.240
O5 C4 O6 121.807
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H9 113.030 N1 C2 H10 109.341
N1 C2 H12 109.441 N1 C3 H8 114.061
N1 C3 H11 108.715 C2 N1 H7 109.047
C3 N1 H7 109.358 C4 C3 H8 107.828
C4 C3 H11 105.759 C4 O5 H13 107.344
H8 C3 H11 107.112 H9 C2 H10 108.536
H9 C2 H12 108.319 H10 C2 H12 108.049

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