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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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8205 -0.4655 0.0428   -0.8192 0.4661 0.0580
O2 2.0191 -0.3443 -0.5946   -2.0239 0.3575 -0.5702
O3 0.5929 -1.3574 0.8366   -0.5826 1.3444 0.8642
C4 -0.1301 0.6750 -0.3214   0.1259 -0.6699 -0.3336
C5 -1.5631 0.3459 0.1115   1.5634 -0.3503 0.0914
O6 -2.0379 -0.8760 -0.4411   2.0353 0.8797 -0.4455
N7 0.2853 1.9433 0.2944   -0.2862 -1.9474 0.2651
H8 2.5810 -1.0705 -0.2736   -2.5814 1.0793 -0.2321
H9 -0.1033 0.8010 -1.4086   0.0888 -0.7780 -1.4225
H10 -1.6153 0.3329 1.2106   1.6257 -0.3555 1.1900
H11 -2.2195 1.1410 -0.2498   2.2150 -1.1405 -0.2890
H12 -1.5587 -1.5868 0.0075   1.5616 1.5839 0.0191
H13 1.1939 2.2327 -0.0541   -1.1985 -2.2295 -0.0797
H14 0.3682 1.8360 1.3024   -0.3596 -1.8566 1.2755
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3630 1.2155 1.5288 2.5189 2.9280 2.4804 1.8883 2.1364 2.8168 3.4508 2.6304 2.7257 2.6624
O2 1.3630 2.2603 2.3944 3.7159 4.0946 3.0050 0.9727 2.5454 4.1142 4.5046 3.8350 2.7594 3.3284
O3 1.2155 2.2603 2.4483 2.8417 2.9640 3.3591 2.2951 3.1913 2.8058 3.9155 2.3172 3.7475 3.2350
C4 1.5288 2.3944 2.4483 1.5327 2.4616 1.4698 3.2248 1.0948 2.1610 2.1419 2.6954 2.0618 2.0574
C5 2.5189 3.7159 2.8417 1.5327 1.4226 2.4499 4.3964 2.1562 1.1005 1.0925 1.9355 3.3450 2.7146
O6 2.9280 4.0946 2.9640 2.4616 1.4226 3.7265 4.6260 2.7370 2.0900 2.0342 0.9675 4.5010 4.0230
N7 2.4804 3.0050 3.3591 1.4698 2.4499 3.7265 3.8309 2.0871 2.6543 2.6859 3.9931 1.0153 1.0171
H8 1.8883 0.9727 2.2951 3.2248 4.3964 4.6260 3.8309 3.4636 4.6671 5.2855 4.1812 3.5894 3.9785
H9 2.1364 2.5454 3.1913 1.0948 2.1562 2.7370 2.0871 3.4636 3.0604 2.4366 3.1346 2.3595 2.9399
H10 2.8168 4.1142 2.8058 2.1610 1.1005 2.0900 2.6543 4.6671 3.0604 1.7751 2.2663 3.6195 2.4904
H11 3.4508 4.5046 3.9155 2.1419 1.0925 2.0342 2.6859 5.2855 2.4366 1.7751 2.8185 3.5891 3.0965
H12 2.6304 3.8350 2.3172 2.6954 1.9355 0.9675 3.9931 4.1812 3.1346 2.2663 2.8185 4.7085 4.1359
H13 2.7257 2.7594 3.7475 2.0618 3.3450 4.5010 1.0153 3.5894 2.3595 3.6195 3.5891 4.7085 1.6369
H14 2.6624 3.3284 3.2350 2.0574 2.7146 4.0230 1.0171 3.9785 2.9399 2.4904 3.0965 4.1359 1.6369
Maximum atom distance is 5.2855Å 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 110.723 C1 C4 N7 111.608
O2 C1 O3 122.367 O2 C1 C4 111.661
O3 C1 C4 125.913 C4 C5 O6 112.754
C5 C4 N7 109.346
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.697 C1 C4 H9 107.889
C4 C5 H10 109.204 C4 C5 H11 108.181
C4 N7 H13 110.802 C4 N7 H14 110.315
C5 C4 H9 109.152 C5 O6 H12 106.597
O6 C5 H10 111.225 O6 C5 H11 107.227
N7 C4 H9 108.045 H10 C5 H11 108.084
H13 N7 H14 107.297

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