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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8063 -0.5385 0.0156   -0.8047 -0.5409 -0.0164
O2 2.1046 -0.3566 -0.3659   -2.1003 -0.3687 0.3784
O3 0.4398 -1.5727 0.5627   -0.4394 -1.5662 -0.5808
C4 -0.0928 0.6702 -0.3092   0.0932 0.6661 0.3177
C5 -1.5388 0.4455 0.1920   1.5357 0.4533 -0.1986
O6 -2.1677 -0.7094 -0.3844   2.1731 -0.7075 0.3565
N7 0.4371 1.9420 0.2221   -0.4452 1.9434 -0.1914
H8 2.7075 -1.0871 -0.1922   -2.7023 -1.0988 0.1995
H9 -0.1244 0.7426 -1.3929   0.1336 0.7236 1.4020
H10 -1.5539 0.3957 1.2836   1.5419 0.4187 -1.2909
H11 -2.1154 1.3111 -0.1054   2.1120 1.3166 0.1060
H12 -1.8458 -1.5519 -0.0595   1.8512 -1.5464 0.0225
H13 1.2943 2.2540 -0.2035   -1.2998 2.2466 0.2456
H14 0.5162 1.9879 1.2261   -0.5328 2.0030 -1.1940
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3653 1.2260 1.5410 2.5494 3.0056 2.5163 1.9896 2.1192 2.8375 3.4601 2.8401 2.8433 2.8164
O2 1.3653 2.2611 2.4261 3.7722 4.2868 2.8999 0.9631 2.6890 4.0831 4.5450 4.1386 2.7382 3.2487
O3 1.2260 2.2611 2.4646 2.8506 2.9054 3.5312 2.4388 3.0827 2.8930 3.9105 2.3689 3.9951 3.6227
C4 1.5410 2.4261 2.4646 1.5469 2.4928 1.4767 3.3081 1.0865 2.1788 2.1315 2.8413 2.1080 2.1129
C5 2.5494 3.7722 2.8506 1.5469 1.4359 2.4789 4.5308 2.1449 1.0928 1.0817 2.0365 3.3843 2.7697
O6 3.0056 4.2868 2.9054 2.4928 1.4359 3.7660 4.8935 2.7019 2.0929 2.0404 0.9586 4.5607 4.1319
N7 2.5163 2.8999 3.5312 1.4767 2.4789 3.7660 3.8081 2.0885 2.7354 2.6497 4.1831 1.0066 1.0082
H8 1.9896 0.9631 2.4388 3.3081 4.5308 4.8935 3.8081 3.5790 4.7473 5.3870 4.5789 3.6277 4.0335
H9 2.1192 2.6890 3.0827 1.0865 2.1449 2.7019 2.0885 3.5790 3.0541 2.4383 3.1632 2.3899 2.9699
H10 2.8375 4.0831 2.8930 2.1788 1.0928 2.0929 2.7354 4.7473 3.0541 1.7557 2.3837 3.7118 2.6122
H11 3.4601 4.5450 3.9105 2.1315 1.0817 2.0404 2.6497 5.3870 2.4383 1.7557 2.8760 3.5391 3.0259
H12 2.8401 4.1386 2.3689 2.8413 2.0365 0.9586 4.1831 4.5789 3.1632 2.3837 2.8760 4.9362 4.4454
H13 2.8433 2.7382 3.9951 2.1080 3.3843 4.5607 1.0066 3.6277 2.3899 3.7118 3.5391 4.9362 1.6492
H14 2.8164 3.2487 3.6227 2.1129 2.7697 4.1319 1.0082 4.0335 2.9699 2.6122 3.0259 4.4454 1.6492
Maximum atom distance is 5.3870Å 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 111.298 C1 C4 N7 112.973
O2 C1 O3 121.422 O2 C1 C4 113.039
O3 C1 C4 125.538 C4 C5 O6 113.336
C5 C4 N7 110.119
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 116.345 C1 C4 H9 106.229
C4 C5 H10 110.071 C4 C5 H11 107.038
C4 N7 H13 114.864 C4 N7 H14 115.190
C5 C4 H9 107.799 C5 O6 H12 115.073
O6 C5 H10 110.997 O6 C5 H11 107.448
N7 C4 H9 108.170 H10 C5 H11 107.682
H13 N7 H14 109.885

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