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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

B3PW91/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7247 -0.5777 0.0046   -0.7237 0.5787 0.0171
O2 2.0400 -0.4450 -0.3352   -2.0417 0.4520 -0.3142
O3 0.2584 -1.5833 0.5319   -0.2519 1.5771 0.5529
C4 -0.0510 0.6930 -0.3217   0.0475 -0.6892 -0.3304
C5 -1.4786 0.5226 0.1938   1.4793 -0.5271 0.1762
O6 -2.1120 -0.6261 -0.3810   2.1100 0.6276 -0.3895
N7 0.5572 1.9168 0.2177   -0.5585 -1.9184 0.1988
H8 2.5490 -1.2647 -0.1134   -2.5478 1.2697 -0.0786
H9 -0.0874 0.7758 -1.4144   0.0754 -0.7589 -1.4243
H10 -1.4367 0.4838 1.2960   1.4458 -0.5015 1.2791
H11 -2.0407 1.4147 -0.0890   2.0377 -1.4165 -0.1217
H12 -1.6644 -1.4263 -0.0169   1.6665 1.4240 -0.0124
H13 1.4640 2.1207 -0.2089   -1.4688 -2.1159 -0.2232
H14 0.6547 1.8864 1.2366   -0.6482 -1.9002 1.2188
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3649 1.2275 1.5241 2.4700 2.8632 2.5091 1.9530 2.1225 2.7325 3.4096 2.5354 2.8060 2.7558
O2 1.3649 2.2850 2.3806 3.6874 4.1562 2.8429 0.9901 2.6797 3.9511 4.4912 3.8453 2.6326 3.1345
O3 1.2275 2.2850 2.4507 2.7507 2.7145 3.5268 2.4010 3.0779 2.7803 3.8287 2.0058 3.9650 3.5626
C4 1.5241 2.3806 2.4507 1.5274 2.4478 1.4691 3.2613 1.0965 2.1403 2.1292 2.6810 2.0847 2.0857
C5 2.4700 3.6874 2.7507 1.5274 1.4322 2.4676 4.4171 2.1415 1.1037 1.0917 1.9690 3.3727 2.7384
O6 2.8632 4.1562 2.7145 2.4478 1.4322 3.7349 4.7122 2.6707 2.1214 2.0629 0.9865 4.5125 4.0724
N7 2.5091 2.8429 3.5268 1.4691 2.4676 3.7349 3.7681 2.0930 2.6818 2.6636 4.0208 1.0226 1.0241
H8 1.9530 0.9901 2.4010 3.2613 4.4171 4.7122 3.7681 3.5787 4.5749 5.3146 4.2177 3.5563 3.9166
H9 2.1225 2.6797 3.0779 1.0965 2.1415 2.6707 2.0930 3.5787 3.0418 2.4454 3.0479 2.3809 2.9685
H10 2.7325 3.9511 2.7803 2.1403 1.1037 2.1214 2.6818 4.5749 3.0418 1.7748 2.3290 3.6549 2.5189
H11 3.4096 4.4912 3.8287 2.1292 1.0917 2.0629 2.6636 5.3146 2.4454 1.7748 2.8668 3.5770 3.0406
H12 2.5354 3.8453 2.0058 2.6810 1.9690 0.9865 4.0208 4.2177 3.0479 2.3290 2.8668 4.7334 4.2336
H13 2.8060 2.6326 3.9650 2.0847 3.3727 4.5125 1.0226 3.5563 2.3809 3.6549 3.5770 4.7334 1.6731
H14 2.7558 3.1345 3.5626 2.0857 2.7384 4.0724 1.0241 3.9166 2.9685 2.5189 3.0406 4.2336 1.6731
Maximum atom distance is 5.3146Å 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 108.084 C1 C4 N7 113.904
O2 C1 O3 123.547 O2 C1 C4 110.860
O3 C1 C4 125.570 C4 C5 O6 111.558
C5 C4 N7 110.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 111.052 C1 C4 H9 107.048
C4 C5 H10 107.787 C4 C5 H11 107.610
C4 N7 H13 112.338 C4 N7 H14 112.332
C5 C4 H9 108.285 C5 O6 H12 107.568
O6 C5 H10 112.916 O6 C5 H11 108.894
N7 C4 H9 108.463 H10 C5 H11 107.881
H13 N7 H14 109.666

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