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

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7771 -0.5446 -0.0014   -0.7757 -0.5466 0.0001
O2 2.0605 -0.3432 -0.3529   -2.0567 -0.3535 0.3648
O3 0.3958 -1.5633 0.5362   -0.3963 -1.5567 -0.5548
C4 -0.0884 0.6779 -0.3108   0.0893 0.6737 0.3195
C5 -1.5162 0.4449 0.1897   1.5135 0.4515 -0.1957
O6 -2.1051 -0.6960 -0.3790   2.1099 -0.6957 0.3520
N7 0.4398 1.9247 0.2257   -0.4465 1.9265 -0.1951
H8 2.5518 -1.1470 -0.1139   -2.5479 -1.1552 0.1186
H9 -0.1268 0.7689 -1.4040   0.1364 0.7494 1.4136
H10 -1.5054 0.3946 1.2911   1.4938 0.4166 -1.2977
H11 -2.1178 1.3114 -0.0970   2.1153 1.3155 0.0982
H12 -1.6327 -1.4531 -0.0045   1.6363 -1.4487 -0.0292
H13 1.3424 2.1441 -0.1832   -1.3462 2.1377 0.2242
H14 0.5658 1.8595 1.2321   -0.5806 1.8751 -1.2012
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3458 1.2133 1.5295 2.5049 2.9108 2.5026 1.8776 2.1236 2.7861 3.4402 2.5753 2.7535 2.7104
O2 1.3458 2.2473 2.3796 3.7025 4.1806 2.8469 0.9719 2.6694 3.9954 4.5013 3.8720 2.5944 3.0981
O3 1.2133 2.2473 2.4444 2.7944 2.8008 3.5021 2.2900 3.0784 2.8316 3.8709 2.1022 3.8933 3.4970
C4 1.5295 2.3796 2.4444 1.5308 2.4412 1.4565 3.2156 1.0977 2.1574 2.1367 2.6494 2.0526 2.0505
C5 2.5049 3.7025 2.7944 1.5308 1.4043 2.4530 4.3789 2.1389 1.1027 1.0932 1.9114 3.3463 2.7244
O6 2.9108 4.1806 2.8008 2.4412 1.4043 3.7028 4.6863 2.6665 2.0829 2.0272 0.9678 4.4710 4.0324
N7 2.5026 2.8469 3.5021 1.4565 2.4530 3.7028 3.7432 2.0768 2.6945 2.6499 3.9696 1.0149 1.0163
H8 1.8776 0.9719 2.2900 3.2156 4.3789 4.6863 3.7432 3.5370 4.5620 5.2773 4.1971 3.5070 3.8465
H9 2.1236 2.6694 3.0784 1.0977 2.1389 2.6665 2.0768 3.5370 3.0503 2.4427 3.0271 2.3537 2.9357
H10 2.7861 3.9954 2.8316 2.1574 1.1027 2.0829 2.6945 4.5620 3.0503 1.7727 2.2602 3.6530 2.5376
H11 3.4402 4.5013 3.8709 2.1367 1.0932 2.0272 2.6499 5.2773 2.4427 1.7727 2.8083 3.5600 3.0445
H12 2.5753 3.8720 2.1022 2.6494 1.9114 0.9678 3.9696 4.1971 3.0271 2.2602 2.8083 4.6714 4.1636
H13 2.7535 2.5944 3.8933 2.0526 3.3463 4.4710 1.0149 3.5070 2.3537 3.6530 3.5600 4.6714 1.6392
H14 2.7104 3.0981 3.4970 2.0505 2.7244 4.0324 1.0163 3.8465 2.9357 2.5376 3.0445 4.1636 1.6392
Maximum atom distance is 5.2773Å 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 109.876 C1 C4 N7 113.860
O2 C1 O3 122.754 O2 C1 C4 111.540
O3 C1 C4 125.656 C4 C5 O6 112.487
C5 C4 N7 110.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.102 C1 C4 H9 106.707
C4 C5 H10 108.929 C4 C5 H11 107.875
C4 N7 H13 111.044 C4 N7 H14 110.782
C5 C4 H9 107.793 C5 O6 H12 105.906
O6 C5 H10 111.811 O6 C5 H11 107.879
N7 C4 H9 107.977 H10 C5 H11 107.668
H13 N7 H14 107.613

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