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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-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8000 -0.5304 0.0129   -0.7994 0.5309 0.0256
O2 2.0683 -0.3242 -0.3882   -2.0709 0.3309 -0.3684
O3 0.4537 -1.5411 0.5754   -0.4478 1.5343 0.5980
C4 -0.0992 0.6681 -0.3036   0.0962 -0.6643 -0.3127
C5 -1.5270 0.4149 0.1903   1.5280 -0.4186 0.1735
O6 -2.1193 -0.7220 -0.3950   2.1170 0.7249 -0.4022
N7 0.3990 1.9336 0.2285   -0.3992 -1.9359 0.2075
H8 2.5851 -1.1083 -0.1558   -2.5850 1.1125 -0.1223
H9 -0.1350 0.7496 -1.3929   0.1237 -0.7323 -1.4031
H10 -1.5192 0.3504 1.2857   1.5286 -0.3677 1.2696
H11 -2.1298 1.2788 -0.0842   2.1278 -1.2796 -0.1164
H12 -1.6652 -1.4964 -0.0475   1.6663 1.4954 -0.0416
H13 1.2925 2.1813 -0.1739   -1.2960 -2.1778 -0.1911
H14 0.5139 1.8922 1.2337   -0.5064 -1.9069 1.2139
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3461 1.2075 1.5314 2.5180 2.9539 2.5057 1.8838 2.1187 2.7883 3.4448 2.6485 2.7623 2.7278
O2 1.3461 2.2398 2.3854 3.7158 4.2065 2.8748 0.9674 2.6490 4.0159 4.5040 3.9281 2.6316 3.1558
O3 1.2075 2.2398 2.4411 2.8103 2.8694 3.4924 2.2945 3.0771 2.8239 3.8809 2.2091 3.8886 3.4963
C4 1.5314 2.3854 2.4411 1.5319 2.4538 1.4604 3.2222 1.0929 2.1548 2.1317 2.6838 2.0600 2.0586
C5 2.5180 3.7158 2.8103 1.5319 1.4092 2.4530 4.3988 2.1346 1.0973 1.0886 1.9310 3.3470 2.7270
O6 2.9539 4.2065 2.8694 2.4538 1.4092 3.7125 4.7263 2.6643 2.0820 2.0248 0.9627 4.4853 4.0522
N7 2.5057 2.8748 3.4924 1.4604 2.4530 3.7125 3.7656 2.0775 2.7025 2.6308 4.0127 1.0107 1.0125
H8 1.8838 0.9674 2.2945 3.2222 4.3988 4.7263 3.7656 3.5187 4.5881 5.2852 4.2694 3.5345 3.9017
H9 2.1187 2.6490 3.0771 1.0929 2.1346 2.6643 2.0775 3.5187 3.0414 2.4437 3.0325 2.3608 2.9369
H10 2.7883 4.0159 2.8239 2.1548 1.0973 2.0820 2.7025 4.5881 3.0414 1.7640 2.2824 3.6590 2.5521
H11 3.4448 4.5040 3.8809 2.1317 1.0886 2.0248 2.6308 5.2852 2.4437 1.7640 2.8141 3.5404 3.0170
H12 2.6485 3.9281 2.2091 2.6838 1.9310 0.9627 4.0127 4.2694 3.0325 2.2824 2.8141 4.7212 4.2276
H13 2.7623 2.6316 3.8886 2.0600 3.3470 4.4853 1.0107 3.5345 2.3608 3.6590 3.5404 4.7212 1.6343
H14 2.7278 3.1558 3.4963 2.0586 2.7270 4.0522 1.0125 3.9017 2.9369 2.5521 3.0170 4.2276 1.6343
Maximum atom distance is 5.2852Å 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 110.568 C1 C4 N7 113.732
O2 C1 O3 122.500 O2 C1 C4 111.826
O3 C1 C4 125.660 C4 C5 O6 113.025
C5 C4 N7 110.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.908 C1 C4 H9 106.477
C4 C5 H10 108.964 C4 C5 H11 107.674
C4 N7 H13 111.646 C4 N7 H14 111.409
C5 C4 H9 107.649 C5 O6 H12 107.507
O6 C5 H10 111.727 O6 C5 H11 107.621
N7 C4 H9 108.044 H10 C5 H11 107.602
H13 N7 H14 107.754

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