return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B2PLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7717 -0.5575 0.0103   -0.7702 0.5592 0.0232
O2 2.0838 -0.3875 -0.3591   -2.0853 0.3973 -0.3388
O3 0.3583 -1.5885 0.5549   -0.3502 1.5820 0.5780
C4 -0.0737 0.6800 -0.3099   0.0697 -0.6761 -0.3192
C5 -1.5129 0.4809 0.1916   1.5130 -0.4870 0.1743
O6 -2.1480 -0.6721 -0.3887   2.1468 0.6718 -0.3957
N7 0.4868 1.9333 0.2237   -0.4901 -1.9349 0.2022
H8 2.6424 -1.1673 -0.1589   -2.6405 1.1758 -0.1245
H9 -0.1085 0.7622 -1.4016   0.0964 -0.7442 -1.4122
H10 -1.5042 0.4329 1.2916   1.5125 -0.4534 1.2749
H11 -2.0862 1.3612 -0.0979   2.0819 -1.3650 -0.1307
H12 -1.7636 -1.4986 -0.0431   1.7670 1.4947 -0.0366
H13 1.3709 2.1993 -0.2023   -1.3780 -2.1931 -0.2208
H14 0.5779 1.9416 1.2381   -0.5738 -1.9561 1.2170
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3736 1.2371 1.5325 2.5160 2.9491 2.5161 1.9748 2.1236 2.7933 3.4439 2.7049 2.8291 2.7911
O2 1.3736 2.2924 2.4076 3.7408 4.2414 2.8769 0.9799 2.6860 4.0339 4.5293 4.0170 2.6879 3.2006
O3 1.2371 2.2924 2.4659 2.8134 2.8305 3.5397 2.4298 3.0938 2.8457 3.8861 2.2063 3.9933 3.6023
C4 1.5325 2.4076 2.4659 1.5370 2.4773 1.4730 3.2882 1.0954 2.1616 2.1352 2.7701 2.0992 2.1006
C5 2.5160 3.7408 2.8134 1.5370 1.4385 2.4718 4.4839 2.1424 1.1011 1.0897 2.0091 3.3800 2.7569
O6 2.9491 4.2414 2.8305 2.4773 1.4385 3.7557 4.8214 2.6912 2.1116 2.0549 0.9749 4.5456 4.1120
N7 2.5161 2.8769 3.5397 1.4730 2.4718 3.7557 3.7956 2.0899 2.7122 2.6554 4.1126 1.0168 1.0185
H8 1.9748 0.9799 2.4298 3.2882 4.4839 4.8214 3.7956 3.5825 4.6754 5.3625 4.4199 3.5990 3.9849
H9 2.1236 2.6860 3.0938 1.0954 2.1424 2.6912 2.0899 3.5825 3.0513 2.4433 3.1138 2.3859 2.9716
H10 2.7933 4.0339 2.8457 2.1616 1.1011 2.1116 2.7122 4.6754 3.0513 1.7695 2.3621 3.6903 2.5718
H11 3.4439 4.5293 3.8861 2.1352 1.0897 2.0549 2.6554 5.3625 2.4433 1.7695 2.8785 3.5588 3.0363
H12 2.7049 4.0170 2.2063 2.7701 2.0091 0.9749 4.1126 4.4199 3.1138 2.3621 2.8785 4.8503 4.3542
H13 2.8291 2.6879 3.9933 2.0992 3.3800 4.5456 1.0168 3.5990 2.3859 3.6903 3.5588 4.8503 1.6644
H14 2.7911 3.2006 3.6023 2.1006 2.7569 4.1120 1.0185 3.9849 2.9716 2.5718 3.0363 4.3542 1.6644
Maximum atom distance is 5.3625Å 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 110.105 C1 C4 N7 113.668
O2 C1 O3 122.732 O2 C1 C4 111.767
O3 C1 C4 125.490 C4 C5 O6 112.682
C5 C4 N7 110.387
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 113.026 C1 C4 H9 106.641
C4 C5 H10 108.918 C4 C5 H11 107.535
C4 N7 H13 113.684 C4 N7 H14 113.685
C5 C4 H9 107.766 C5 O6 H12 111.248
O6 C5 H10 111.812 O6 C5 H11 107.945
N7 C4 H9 108.020 H10 C5 H11 107.737
H13 N7 H14 109.720

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