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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

B3LYP/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7823 -0.5453 0.0009   -0.7819 -0.5458 -0.0018
O2 2.0669 -0.3413 -0.3550   -2.0636 -0.3477 0.3675
O3 0.4044 -1.5660 0.5371   -0.4077 -1.5590 -0.5547
C4 -0.0906 0.6768 -0.3098   0.0927 0.6727 0.3181
C5 -1.5210 0.4427 0.1946   1.5190 0.4465 -0.2013
O6 -2.1190 -0.6955 -0.3807   2.1226 -0.6989 0.3538
N7 0.4399 1.9297 0.2223   -0.4430 1.9322 -0.1927
H8 2.5611 -1.1443 -0.1154   -2.5593 -1.1478 0.1213
H9 -0.1293 0.7612 -1.4097   0.1404 0.7423 1.4186
H10 -1.5027 0.3880 1.3023   1.4916 0.4066 -1.3093
H11 -2.1247 1.3183 -0.0850   2.1244 1.3187 0.0851
H12 -1.6463 -1.4597 -0.0203   1.6474 -1.4585 -0.0129
H13 1.3490 2.1417 -0.1853   -1.3489 2.1380 0.2251
H14 0.5714 1.8648 1.2321   -0.5829 1.8807 -1.2022
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3484 1.2134 1.5336 2.5138 2.9302 2.5083 1.8805 2.1278 2.7903 3.4541 2.5951 2.7524 2.7145
O2 1.3484 2.2494 2.3860 3.7134 4.2009 2.8527 0.9728 2.6741 4.0025 4.5162 3.8923 2.5903 3.1020
O3 1.2134 2.2494 2.4480 2.8034 2.8227 3.5101 2.2924 3.0807 2.8356 3.8861 2.1277 3.8938 3.5045
C4 1.5336 2.3860 2.4480 1.5347 2.4501 1.4609 3.2226 1.1037 2.1625 2.1447 2.6587 2.0577 2.0560
C5 2.5138 3.7134 2.8034 1.5347 1.4086 2.4611 4.3907 2.1476 1.1091 1.0996 1.9186 3.3568 2.7344
O6 2.9302 4.2009 2.8227 2.4501 1.4086 3.7153 4.7090 2.6720 2.0944 2.0354 0.9682 4.4851 4.0490
N7 2.5083 2.8527 3.5101 1.4609 2.4611 3.7153 3.7501 2.0863 2.7049 2.6543 3.9873 1.0187 1.0204
H8 1.8805 0.9728 2.2924 3.2226 4.3907 4.7090 3.7501 3.5417 4.5686 5.2935 4.2202 3.5031 3.8509
H9 2.1278 2.6741 3.0807 1.1037 2.1476 2.6720 2.0863 3.5417 3.0627 2.4590 3.0272 2.3644 2.9475
H10 2.7903 4.0025 2.8356 2.1625 1.1091 2.0944 2.7049 4.5686 3.0627 1.7824 2.2768 3.6634 2.5471
H11 3.4541 4.5162 3.8861 2.1447 1.0996 2.0354 2.6543 5.2935 2.4590 1.7824 2.8196 3.5714 3.0500
H12 2.5951 3.8923 2.1277 2.6587 1.9186 0.9682 3.9873 4.2202 3.0272 2.2768 2.8196 4.6872 4.1879
H13 2.7524 2.5903 3.8938 2.0577 3.3568 4.4851 1.0187 3.5031 2.3644 3.6634 3.5714 4.6872 1.6402
H14 2.7145 3.1020 3.5045 2.0560 2.7344 4.0490 1.0204 3.8509 2.9475 2.5471 3.0500 4.1879 1.6402
Maximum atom distance is 5.2935Å 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 110.020 C1 C4 N7 113.761
O2 C1 O3 122.725 O2 C1 C4 111.606
O3 C1 C4 125.633 C4 C5 O6 112.622
C5 C4 N7 110.456
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.105 C1 C4 H9 106.429
C4 C5 H10 108.686 C4 C5 H11 107.857
C4 N7 H13 110.908 C4 N7 H14 110.651
C5 C4 H9 107.850 C5 O6 H12 106.166
O6 C5 H10 112.028 O6 C5 H11 107.846
N7 C4 H9 108.064 H10 C5 H11 107.596
H13 N7 H14 107.104

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