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Geometry for HO2CCHNH2CH2OH (Serine) 1A C1

1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N

B3LYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8063 -0.5252 0.0201   -0.8060 -0.5256 -0.0206
O2 2.0702 -0.3232 -0.3980   -2.0666 -0.3306 0.4107
O3 0.4640 -1.5347 0.5870   -0.4677 -1.5269 -0.6043
C4 -0.1003 0.6674 -0.3019   0.1023 0.6633 0.3102
C5 -1.5298 0.4084 0.1868   1.5279 0.4123 -0.1938
O6 -2.1185 -0.7316 -0.3991   2.1223 -0.7351 0.3713
N7 0.3879 1.9373 0.2301   -0.3913 1.9400 -0.2000
H8 2.5936 -1.1045 -0.1705   -2.5913 -1.1090 0.1768
H9 -0.1315 0.7471 -1.3914   0.1425 0.7278 1.4005
H10 -1.5286 0.3432 1.2817   1.5176 0.3622 -1.2895
H11 -2.1352 1.2691 -0.0912   2.1349 1.2696 0.0911
H12 -1.6700 -1.5104 -0.0534   1.6716 -1.5095 0.0186
H13 1.2780 2.1992 -0.1710   -1.2782 2.1955 0.2120
H14 0.4955 1.9075 1.2365   -0.5072 1.9240 -1.2058
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3466 1.2074 1.5323 2.5212 2.9618 2.5066 1.8885 2.1190 2.7924 3.4473 2.6661 2.7715 2.7376
O2 1.3466 2.2401 2.3879 3.7199 4.2086 2.8870 0.9675 2.6420 4.0270 4.5072 3.9392 2.6536 3.1824
O3 1.2074 2.2401 2.4409 2.8126 2.8787 3.4911 2.3009 3.0782 2.8248 3.8829 2.2282 3.8961 3.5031
C4 1.5323 2.3879 2.4409 1.5327 2.4576 1.4608 3.2271 1.0929 2.1571 2.1324 2.6960 2.0647 2.0639
C5 2.5212 3.7199 2.8126 1.5327 1.4105 2.4530 4.4067 2.1356 1.0969 1.0884 1.9388 3.3494 2.7297
O6 2.9618 4.2086 2.8787 2.4576 1.4105 3.7150 4.7324 2.6682 2.0804 2.0243 0.9629 4.4920 4.0587
N7 2.5066 2.8870 3.4911 1.4608 2.4530 3.7150 3.7786 2.0774 2.7056 2.6298 4.0252 1.0108 1.0126
H8 1.8885 0.9675 2.3009 3.2271 4.4067 4.7324 3.7786 3.5136 4.6041 5.2917 4.2845 3.5560 3.9312
H9 2.1190 2.6420 3.0782 1.0929 2.1356 2.6682 2.0774 3.5136 3.0431 2.4450 3.0419 2.3632 2.9404
H10 2.7924 4.0270 2.8248 2.1571 1.0969 2.0804 2.7056 4.6041 3.0431 1.7636 2.2887 3.6650 2.5586
H11 3.4473 4.5072 3.8829 2.1324 1.0884 2.0243 2.6298 5.2917 2.4450 1.7636 2.8183 3.5386 3.0152
H12 2.6661 3.9392 2.2282 2.6960 1.9388 0.9629 4.0252 4.2845 3.0419 2.2887 2.8183 4.7398 4.2468
H13 2.7715 2.6536 3.8961 2.0647 3.3494 4.4920 1.0108 3.5560 2.3632 3.6650 3.5386 4.7398 1.6366
H14 2.7376 3.1824 3.5031 2.0639 2.7297 4.0587 1.0126 3.9312 2.9404 2.5586 3.0152 4.2468 1.6366
Maximum atom distance is 5.2917Å between atoms H8 and H11.
picture of Serine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C5 110.687 C1 C4 N7 113.725
O2 C1 O3 122.499 O2 C1 C4 111.926
O3 C1 C4 125.573 C4 C5 O6 113.168
C5 C4 N7 110.031
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 108.282 C1 C4 H9 106.442
C4 C5 H10 109.105 C4 C5 H11 107.680
C4 N7 H13 112.026 C4 N7 H14 111.833
C5 C4 H9 107.670 C5 O6 H12 108.068
O6 C5 H10 111.533 O6 C5 H11 107.507
N7 C4 H9 108.014 H10 C5 H11 107.615
H13 N7 H14 107.967

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