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Geometry for HO2CCHNH2CH2OH (Serine) 1A C1

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

B2PLYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7959 -0.5344 0.0149   -0.7950 0.5352 0.0276
O2 2.0724 -0.3326 -0.3783   -2.0747 0.3400 -0.3584
O3 0.4279 -1.5569 0.5648   -0.4214 1.5503 0.5873
C4 -0.0921 0.6715 -0.3066   0.0888 -0.6678 -0.3156
C5 -1.5221 0.4295 0.1877   1.5228 -0.4338 0.1707
O6 -2.1174 -0.7132 -0.3925   2.1154 0.7152 -0.3998
N7 0.4113 1.9339 0.2297   -0.4122 -1.9360 0.2088
H8 2.5869 -1.1240 -0.1536   -2.5864 1.1292 -0.1199
H9 -0.1239 0.7543 -1.3978   0.1122 -0.7371 -1.4079
H10 -1.5209 0.3715 1.2848   1.5301 -0.3894 1.2684
H11 -2.1207 1.2933 -0.0999   2.1181 -1.2948 -0.1321
H12 -1.6788 -1.4942 -0.0315   1.6806 1.4922 -0.0257
H13 1.3051 2.1868 -0.1756   -1.3094 -2.1827 -0.1927
H14 0.5202 1.8978 1.2383   -0.5134 -1.9123 1.2186
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3509 1.2179 1.5317 2.5163 2.9471 2.5073 1.8931 2.1219 2.7930 3.4439 2.6546 2.7750 2.7365
O2 1.3509 2.2567 2.3872 3.7177 4.2071 2.8751 0.9703 2.6542 4.0216 4.5059 3.9422 2.6415 3.1619
O3 1.2179 2.2567 2.4486 2.8090 2.8473 3.5069 2.3162 3.0819 2.8346 3.8809 2.1903 3.9157 3.5209
C4 1.5317 2.3872 2.4486 1.5322 2.4549 1.4610 3.2287 1.0948 2.1597 2.1318 2.6988 2.0653 2.0653
C5 2.5163 3.7177 2.8090 1.5322 1.4131 2.4501 4.4060 2.1387 1.0986 1.0896 1.9424 3.3485 2.7259
O6 2.9471 4.2071 2.8473 2.4549 1.4131 3.7133 4.7283 2.6718 2.0846 2.0278 0.9658 4.4912 4.0539
N7 2.5073 2.8751 3.5069 1.4610 2.4501 3.7133 3.7723 2.0800 2.6996 2.6324 4.0234 1.0134 1.0151
H8 1.8931 0.9703 2.3162 3.2287 4.4060 4.7283 3.7723 3.5248 4.6021 5.2922 4.2835 3.5503 3.9166
H9 2.1219 2.6542 3.0819 1.0948 2.1387 2.6718 2.0800 3.5248 3.0487 2.4418 3.0562 2.3638 2.9447
H10 2.7930 4.0216 2.8346 2.1597 1.0986 2.0846 2.6996 4.6021 3.0487 1.7683 2.2887 3.6625 2.5491
H11 3.4439 4.5059 3.8809 2.1318 1.0896 2.0278 2.6324 5.2922 2.4418 1.7683 2.8231 3.5412 3.0216
H12 2.6546 3.9422 2.1903 2.6988 1.9424 0.9658 4.0234 4.2835 3.0562 2.2887 2.8231 4.7406 4.2371
H13 2.7750 2.6415 3.9157 2.0653 3.3485 4.4912 1.0134 3.5503 2.3638 3.6625 3.5412 4.7406 1.6427
H14 2.7365 3.1619 3.5209 2.0653 2.7259 4.0539 1.0151 3.9166 2.9447 2.5491 3.0216 4.2371 1.6427
Maximum atom distance is 5.2922Å 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 110.422 C1 C4 N7 113.796
O2 C1 O3 122.843 O2 C1 C4 111.660
O3 C1 C4 125.496 C4 C5 O6 112.861
C5 C4 N7 109.854
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 108.170 C1 C4 H9 106.597
C4 C5 H10 109.241 C4 C5 H11 107.599
C4 N7 H13 111.886 C4 N7 H14 111.775
C5 C4 H9 107.842 C5 O6 H12 108.000
O6 C5 H10 111.579 O6 C5 H11 107.532
N7 C4 H9 108.089 H10 C5 H11 107.815
H13 N7 H14 108.151

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