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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=FULL/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7339 -0.5830 0.0100   -0.7334 0.5832 0.0230
O2 2.0560 -0.4409 -0.3475   -2.0584 0.4463 -0.3260
O3 0.2674 -1.5971 0.5438   -0.2623 1.5902 0.5660
C4 -0.0501 0.6915 -0.3187   0.0472 -0.6874 -0.3278
C5 -1.4868 0.5262 0.1948   1.4880 -0.5294 0.1766
O6 -2.1348 -0.6266 -0.3888   2.1321 0.6304 -0.3974
N7 0.5575 1.9293 0.2211   -0.5569 -1.9317 0.2010
H8 2.5700 -1.2587 -0.1312   -2.5702 1.2615 -0.0954
H9 -0.0849 0.7736 -1.4103   0.0735 -0.7558 -1.4206
H10 -1.4501 0.4854 1.2959   1.4598 -0.5025 1.2784
H11 -2.0439 1.4202 -0.0888   2.0423 -1.4200 -0.1225
H12 -1.7079 -1.4361 -0.0260   1.7085 1.4355 -0.0211
H13 1.4662 2.1246 -0.2027   -1.4690 -2.1211 -0.2181
H14 0.6578 1.8940 1.2387   -0.6494 -1.9091 1.2198
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3769 1.2373 1.5319 2.4892 2.8966 2.5273 1.9616 2.1279 2.7505 3.4261 2.5868 2.8129 2.7660
O2 1.3769 2.3087 2.3914 3.7123 4.1951 2.8613 0.9898 2.6810 3.9814 4.5099 3.9065 2.6364 3.1500
O3 1.2373 2.3087 2.4662 2.7762 2.7536 3.5530 2.4232 3.0924 2.8022 3.8531 2.0622 3.9806 3.5809
C4 1.5319 2.3914 2.4662 1.5347 2.4675 1.4808 3.2715 1.0953 2.1470 2.1352 2.7131 2.0896 2.0911
C5 2.4892 3.7123 2.7762 1.5347 1.4455 2.4796 4.4441 2.1455 1.1025 1.0909 1.9871 3.3813 2.7496
O6 2.8966 4.1951 2.7536 2.4675 1.4455 3.7621 4.7541 2.6845 2.1316 2.0707 0.9845 4.5356 4.0989
N7 2.5273 2.8613 3.5530 1.4808 2.4796 3.7621 3.7865 2.0999 2.6964 2.6687 4.0644 1.0216 1.0232
H8 1.9616 0.9898 2.4232 3.2715 4.4441 4.7541 3.7865 3.5797 4.6087 5.3353 4.2829 3.5594 3.9335
H9 2.1279 2.6810 3.0924 1.0953 2.1455 2.6845 2.0999 3.5797 3.0448 2.4499 3.0714 2.3852 2.9706
H10 2.7505 3.9814 2.8022 2.1470 1.1025 2.1316 2.6964 4.6087 3.0448 1.7731 2.3466 3.6658 2.5359
H11 3.4261 4.5099 3.8531 2.1352 1.0909 2.0707 2.6687 5.3353 2.4499 1.7731 2.8767 3.5819 3.0473
H12 2.5868 3.9065 2.0622 2.7131 1.9871 0.9845 4.0644 4.2829 3.0714 2.3466 2.8767 4.7734 4.2762
H13 2.8129 2.6364 3.9806 2.0896 3.3813 4.5356 1.0216 3.5594 2.3852 3.6658 3.5819 4.7734 1.6686
H14 2.7660 3.1500 3.5809 2.0911 2.7496 4.0989 1.0232 3.9335 2.9706 2.5359 3.0473 4.2762 1.6686
Maximum atom distance is 5.3353Å 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 108.525 C1 C4 N7 114.033
O2 C1 O3 123.957 O2 C1 C4 110.476
O3 C1 C4 125.554 C4 C5 O6 111.745
C5 C4 N7 110.620
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 110.893 C1 C4 H9 107.008
C4 C5 H10 107.877 C4 C5 H11 107.626
C4 N7 H13 111.935 C4 N7 H14 111.957
C5 C4 H9 108.168 C5 O6 H12 108.217
O6 C5 H10 112.872 O6 C5 H11 108.646
N7 C4 H9 108.277 H10 C5 H11 107.878
H13 N7 H14 109.385

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