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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

MP2/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7613 -0.5511 0.0036   0.7613 -0.5510 -0.0102
O2 2.0410 -0.3605 -0.3605   2.0381 -0.3551 -0.3819
O3 0.3593 -1.5567 0.5465   0.3637 -1.5641 0.5218
C4 -0.0774 0.6761 -0.3164   -0.0800 0.6804 -0.3062
C5 -1.4966 0.4598 0.1910   -1.4950 0.4568 0.2094
O6 -2.0922 -0.6733 -0.3856   -2.0952 -0.6682 -0.3781
N7 0.4625 1.9116 0.2294   0.4642 1.9083 0.2524
H8 2.5108 -1.1692 -0.1177   2.5098 -1.1670 -0.1543
H9 -0.1128 0.7644 -1.4070   -0.1241 0.7840 -1.3952
H10 -1.4750 0.4041 1.2879   -1.4646 0.3857 1.3053
H11 -2.0890 1.3309 -0.0898   -2.0897 1.3317 -0.0543
H12 -1.6182 -1.4240 -0.0174   -1.6182 -1.4239 -0.0243
H13 1.3740 2.1019 -0.1663   1.3725 2.1043 -0.1479
H14 0.5843 1.8270 1.2315   0.5941 1.8096 1.2522
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3441 1.2115 1.5205 2.4809 2.8825 2.4910 1.8594 2.1176 2.7501 3.4168 2.5347 2.7281 2.6822
O2 1.3441 2.2543 2.3588 3.6731 4.1451 2.8288 0.9662 2.6456 3.9578 4.4711 3.8261 2.5586 3.0727
O3 1.2115 2.2543 2.4332 2.7635 2.7675 3.4843 2.2848 3.0703 2.7854 3.8389 2.0606 3.8630 3.4596
C4 1.5205 2.3588 2.4332 1.5226 2.4260 1.4546 3.1848 1.0948 2.1450 2.1276 2.6219 2.0401 2.0392
C5 2.4809 3.6731 2.7635 1.5226 1.4040 2.4387 4.3368 2.1357 1.0986 1.0902 1.8992 3.3263 2.6985
O6 2.8825 4.1451 2.7675 2.4260 1.4040 3.6860 4.6374 2.6511 2.0839 2.0260 0.9611 4.4457 4.0038
N7 2.4910 2.8288 3.4843 1.4546 2.4387 3.6860 3.7158 2.0796 2.6734 2.6361 3.9391 1.0117 1.0130
H8 1.8594 0.9662 2.2848 3.1848 4.3368 4.6374 3.7158 3.5048 4.5097 5.2353 4.1381 3.4633 3.8090
H9 2.1176 2.6456 3.0703 1.0948 2.1357 2.6511 2.0796 3.5048 3.0411 2.4416 2.9978 2.3535 2.9286
H10 2.7501 3.9578 2.7854 2.1450 1.0986 2.0839 2.6734 4.5097 3.0411 1.7703 2.2508 3.6213 2.5037
H11 3.4168 4.4711 3.8389 2.1276 1.0902 2.0260 2.6361 5.2353 2.4416 1.7703 2.7958 3.5485 3.0229
H12 2.5347 3.8261 2.0606 2.6219 1.8992 0.9611 3.9391 4.1381 2.9978 2.2508 2.7958 4.6268 4.1207
H13 2.7281 2.5586 3.8630 2.0401 3.3263 4.4457 1.0117 3.4633 2.3535 3.6213 3.5485 4.6268 1.6288
H14 2.6822 3.0727 3.4596 2.0392 2.6985 4.0038 1.0130 3.8090 2.9286 2.5037 3.0229 4.1207 1.6288
Maximum atom distance is 5.2353Å 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 109.230 C1 C4 N7 113.696
O2 C1 O3 123.715 O2 C1 C4 110.717
O3 C1 C4 125.536 C4 C5 O6 111.918
C5 C4 N7 109.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.034 C1 C4 H9 107.011
C4 C5 H10 108.761 C4 C5 H11 107.887
C4 N7 H13 110.329 C4 N7 H14 110.172
C5 C4 H9 108.256 C5 O6 H12 105.297
O6 C5 H10 112.176 O6 C5 H11 107.975
N7 C4 H9 108.499 H10 C5 H11 107.958
H13 N7 H14 107.111

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