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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

BLYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7987 -0.5468 0.0039   -0.7976 0.5481 0.0172
O2 2.0896 -0.3316 -0.3729   -2.0917 0.3401 -0.3527
O3 0.4313 -1.5773 0.5565   -0.4242 1.5705 0.5806
C4 -0.0944 0.6792 -0.3083   0.0908 -0.6752 -0.3180
C5 -1.5396 0.4351 0.1927   1.5402 -0.4403 0.1754
O6 -2.1439 -0.7105 -0.3906   2.1422 0.7119 -0.3973
N7 0.4270 1.9479 0.2299   -0.4289 -1.9500 0.2073
H8 2.6000 -1.1330 -0.1355   -2.5988 1.1392 -0.1009
H9 -0.1327 0.7679 -1.4077   0.1207 -0.7494 -1.4187
H10 -1.5264 0.3810 1.3007   1.5354 -0.4008 1.2840
H11 -2.1429 1.3106 -0.0865   2.1398 -1.3130 -0.1200
H12 -1.6773 -1.4816 -0.0192   1.6798 1.4788 -0.0122
H13 1.3341 2.1792 -0.1792   -1.3394 -2.1743 -0.1979
H14 0.5522 1.8911 1.2439   -0.5463 -1.9064 1.2229
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3619 1.2257 1.5486 2.5431 2.9735 2.5323 1.8994 2.1421 2.8193 3.4801 2.6467 2.7841 2.7462
O2 1.3619 2.2728 2.4074 3.7522 4.2505 2.8851 0.9793 2.6867 4.0478 4.5489 3.9544 2.6292 3.1493
O3 1.2257 2.2728 2.4730 2.8401 2.8775 3.5403 2.3194 3.1106 2.8673 3.9217 2.1879 3.9329 3.5379
C4 1.5486 2.4074 2.4730 1.5489 2.4776 1.4735 3.2517 1.1036 2.1745 2.1550 2.6941 2.0755 2.0728
C5 2.5431 3.7522 2.8401 1.5489 1.4205 2.4814 4.4387 2.1567 1.1094 1.0993 1.9332 3.3821 2.7569
O6 2.9735 4.2505 2.8775 2.4776 1.4205 3.7500 4.7695 2.6954 2.1055 2.0439 0.9747 4.5268 4.0877
N7 2.5323 2.8851 3.5403 1.4735 2.4814 3.7500 3.7877 2.0946 2.7236 2.6666 4.0313 1.0216 1.0233
H8 1.8994 0.9793 2.3194 3.2517 4.4387 4.7695 3.7877 3.5635 4.6241 5.3355 4.2930 3.5461 3.9040
H9 2.1421 2.6867 3.1106 1.1036 2.1567 2.6954 2.0946 3.5635 3.0704 2.4660 3.0617 2.3775 2.9600
H10 2.8193 4.0478 2.8673 2.1745 1.1094 2.1055 2.7236 4.6241 3.0704 1.7800 2.2878 3.6887 2.5699
H11 3.4801 4.5489 3.9217 2.1550 1.0993 2.0439 2.6666 5.3355 2.4660 1.7800 2.8315 3.5851 3.0611
H12 2.6467 3.9544 2.1879 2.6941 1.9332 0.9747 4.0313 4.2930 3.0617 2.2878 2.8315 4.7429 4.2357
H13 2.7841 2.6292 3.9329 2.0755 3.3821 4.5268 1.0216 3.5461 2.3775 3.6887 3.5851 4.7429 1.6491
H14 2.7462 3.1493 3.5379 2.0728 2.7569 4.0877 1.0233 3.9040 2.9600 2.5699 3.0611 4.2357 1.6491
Maximum atom distance is 5.3355Å 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 110.372 C1 C4 N7 113.822
O2 C1 O3 122.802 O2 C1 C4 111.456
O3 C1 C4 125.706 C4 C5 O6 113.029
C5 C4 N7 110.346
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.314 C1 C4 H9 106.529
C4 C5 H10 108.646 C4 C5 H11 107.722
C4 N7 H13 111.280 C4 N7 H14 110.942
C5 C4 H9 107.612 C5 O6 H12 106.128
O6 C5 H10 112.076 O6 C5 H11 107.726
N7 C4 H9 107.874 H10 C5 H11 107.398
H13 N7 H14 107.504

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