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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

M06-2X/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7797 -0.5388 0.0076   -0.7784 0.5403 0.0197
O2 2.0590 -0.3515 -0.3575   -2.0607 0.3602 -0.3382
O3 0.3936 -1.5509 0.5463   -0.3861 1.5452 0.5675
C4 -0.0874 0.6756 -0.3146   0.0836 -0.6720 -0.3232
C5 -1.5108 0.4432 0.1884   1.5112 -0.4487 0.1721
O6 -2.1000 -0.6988 -0.3821   2.0987 0.6987 -0.3892
N7 0.4345 1.9231 0.2250   -0.4372 -1.9246 0.2054
H8 2.5620 -1.1483 -0.1305   -2.5603 1.1553 -0.0981
H9 -0.1202 0.7577 -1.4080   0.1082 -0.7413 -1.4177
H10 -1.5005 0.3864 1.2879   1.5090 -0.4048 1.2721
H11 -2.1086 1.3108 -0.0984   2.1049 -1.3141 -0.1294
H12 -1.6597 -1.4781 -0.0205   1.6629 1.4746 -0.0152
H13 1.3329 2.1611 -0.1814   -1.3391 -2.1559 -0.1971
H14 0.5435 1.8782 1.2341   -0.5387 -1.8915 1.2158
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3435 1.2099 1.5266 2.4987 2.9104 2.4954 1.8888 2.1201 2.7738 3.4314 2.6142 2.7624 2.7206
O2 1.3435 2.2425 2.3799 3.6977 4.1735 2.8552 0.9693 2.6613 3.9902 4.4944 3.9002 2.6213 3.1307
O3 1.2099 2.2425 2.4352 2.7806 2.7940 3.4891 2.3070 3.0681 2.8091 3.8557 2.1314 3.8976 3.5007
C4 1.5266 2.3799 2.4352 1.5275 2.4380 1.4559 3.2218 1.0970 2.1560 2.1297 2.6828 2.0596 2.0598
C5 2.4987 3.6977 2.7806 1.5275 1.4060 2.4445 4.3844 2.1405 1.1009 1.0919 1.9384 3.3429 2.7153
O6 2.9104 4.1735 2.7940 2.4380 1.4060 3.6968 4.6904 2.6634 2.0798 2.0295 0.9654 4.4726 4.0300
N7 2.4954 2.8552 3.4891 1.4559 2.4445 3.6968 3.7532 2.0815 2.6898 2.6357 4.0017 1.0144 1.0160
H8 1.8888 0.9693 2.3070 3.2218 4.3844 4.6904 3.7532 3.5298 4.5685 5.2786 4.2361 3.5306 3.8854
H9 2.1201 2.6613 3.0681 1.0970 2.1405 2.6634 2.0815 3.5298 3.0514 2.4444 3.0487 2.3634 2.9456
H10 2.7738 3.9902 2.8091 2.1560 1.1009 2.0798 2.6898 4.5685 3.0514 1.7737 2.2833 3.6519 2.5311
H11 3.4314 4.4944 3.8557 2.1297 1.0919 2.0295 2.6357 5.2786 2.4444 1.7737 2.8258 3.5460 3.0218
H12 2.6142 3.9002 2.1314 2.6828 1.9384 0.9654 4.0017 4.2361 3.0487 2.2833 2.8258 4.7144 4.2063
H13 2.7624 2.6213 3.8976 2.0596 3.3429 4.4726 1.0144 3.5306 2.3634 3.6519 3.5460 4.7144 1.6452
H14 2.7206 3.1307 3.5007 2.0598 2.7153 4.0300 1.0160 3.8854 2.9456 2.5311 3.0218 4.2063 1.6452
Maximum atom distance is 5.2786Å 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 109.801 C1 C4 N7 113.560
O2 C1 O3 122.784 O2 C1 C4 111.877
O3 C1 C4 125.328 C4 C5 O6 112.360
C5 C4 N7 110.020
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 108.421 C1 C4 H9 106.673
C4 C5 H10 109.149 C4 C5 H11 107.624
C4 N7 H13 111.722 C4 N7 H14 111.640
C5 C4 H9 108.171 C5 O6 H12 108.214
O6 C5 H10 111.545 O6 C5 H11 108.017
N7 C4 H9 108.422 H10 C5 H11 107.969
H13 N7 H14 108.253

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