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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

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8095 -0.5387 0.0097   -0.8081 -0.5408 -0.0107
O2 2.0956 -0.3236 -0.3823   -2.0915 -0.3348 0.3949
O3 0.4550 -1.5730 0.5659   -0.4555 -1.5661 -0.5844
C4 -0.0992 0.6785 -0.3094   0.0999 0.6743 0.3181
C5 -1.5451 0.4245 0.1920   1.5423 0.4315 -0.1987
O6 -2.1480 -0.7237 -0.3938   2.1531 -0.7231 0.3659
N7 0.4095 1.9538 0.2333   -0.4166 1.9558 -0.2023
H8 2.6123 -1.1208 -0.1510   -2.6080 -1.1301 0.1565
H9 -0.1355 0.7619 -1.4095   0.1450 0.7423 1.4190
H10 -1.5436 0.3672 1.3009   1.5319 0.3898 -1.3081
H11 -2.1506 1.2970 -0.0968   2.1478 1.3015 0.0976
H12 -1.7040 -1.5053 -0.0210   1.7081 -1.5007 -0.0143
H13 1.3127 2.1996 -0.1766   -1.3171 2.1932 0.2184
H14 0.5298 1.8999 1.2483   -0.5451 1.9158 -1.2169
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3616 1.2267 1.5521 2.5505 2.9907 2.5343 1.9013 2.1445 2.8328 3.4847 2.6931 2.7904 2.7494
O2 1.3616 2.2697 2.4139 3.7609 4.2625 2.8998 0.9778 2.6854 4.0687 4.5539 3.9955 2.6499 3.1709
O3 1.2267 2.2697 2.4784 2.8514 2.9015 3.5427 2.3178 3.1149 2.8808 3.9326 2.2384 3.9395 3.5401
C4 1.5521 2.4139 2.4784 1.5513 2.4841 1.4764 3.2580 1.1039 2.1854 2.1531 2.7254 2.0796 2.0769
C5 2.5505 3.7609 2.8514 1.5513 1.4231 2.4821 4.4485 2.1600 1.1103 1.1006 1.9481 3.3844 2.7563
O6 2.9907 4.2625 2.9015 2.4841 1.4231 3.7554 4.7830 2.6998 2.1041 2.0424 0.9732 4.5354 4.0927
N7 2.5343 2.8998 3.5427 1.4764 2.4821 3.7554 3.8018 2.1015 2.7334 2.6635 4.0616 1.0219 1.0234
H8 1.9013 0.9778 2.3178 3.2580 4.4485 4.7830 3.8018 3.5608 4.6469 5.3417 4.3353 3.5658 3.9268
H9 2.1445 2.6854 3.1149 1.1039 2.1600 2.6998 2.1015 3.5608 3.0797 2.4637 3.0868 2.3842 2.9667
H10 2.8328 4.0687 2.8808 2.1854 1.1103 2.1041 2.7334 4.6469 3.0797 1.7851 2.2977 3.7012 2.5789
H11 3.4847 4.5539 3.9326 2.1531 1.1006 2.0424 2.6635 5.3417 2.4637 1.7851 2.8387 3.5799 3.0590
H12 2.6931 3.9955 2.2384 2.7254 1.9481 0.9732 4.0616 4.3353 3.0868 2.2977 2.8387 4.7803 4.2657
H13 2.7904 2.6499 3.9395 2.0796 3.3844 4.5354 1.0219 3.5658 2.3842 3.7012 3.5799 4.7803 1.6532
H14 2.7494 3.1709 3.5401 2.0769 2.7563 4.0927 1.0234 3.9268 2.9667 2.5789 3.0590 4.2657 1.6532
Maximum atom distance is 5.3417Å 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 110.538 C1 C4 N7 113.587
O2 C1 O3 122.456 O2 C1 C4 111.712
O3 C1 C4 125.821 C4 C5 O6 113.200
C5 C4 N7 110.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.592 C1 C4 H9 106.463
C4 C5 H10 109.270 C4 C5 H11 107.348
C4 N7 H13 111.398 C4 N7 H14 111.072
C5 C4 H9 107.689 C5 O6 H12 107.276
O6 C5 H10 111.718 O6 C5 H11 107.363
N7 C4 H9 108.204 H10 C5 H11 107.685
H13 N7 H14 107.850

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