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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/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7897 -0.5532 0.0125   -0.7894 -0.5536 -0.0133
O2 2.1065 -0.3815 -0.3700   -2.1031 -0.3879 0.3821
O3 0.3892 -1.5900 0.5684   -0.3928 -1.5827 -0.5859
C4 -0.0822 0.6867 -0.3111   0.0843 0.6827 0.3193
C5 -1.5339 0.4667 0.1906   1.5320 0.4703 -0.1970
O6 -2.1663 -0.6955 -0.3929   2.1698 -0.6989 0.3662
N7 0.4682 1.9563 0.2263   -0.4713 1.9588 -0.1970
H8 2.6728 -1.1584 -0.1700   -2.6706 -1.1626 0.1766
H9 -0.1175 0.7659 -1.4050   0.1284 0.7476 1.4139
H10 -1.5317 0.4146 1.2932   1.5209 0.4326 -1.3001
H11 -2.1141 1.3451 -0.0989   2.1140 1.3453 0.0993
H12 -1.7792 -1.5236 -0.0474   1.7805 -1.5227 0.0131
H13 1.3550 2.2294 -0.1956   -1.3548 2.2256 0.2356
H14 0.5604 1.9671 1.2432   -0.5718 1.9827 -1.2129
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3820 1.2427 1.5500 2.5438 2.9870 2.5391 1.9864 2.1383 2.8223 3.4710 2.7467 2.8470 2.8141
O2 1.3820 2.3000 2.4362 3.7797 4.2843 2.9163 0.9820 2.7081 4.0788 4.5681 4.0629 2.7224 3.2417
O3 1.2427 2.3000 2.4858 2.8410 2.8731 3.5637 2.4385 3.1147 2.8694 3.9149 2.2552 4.0129 3.6246
C4 1.5500 2.4362 2.4858 1.5516 2.5021 1.4845 3.3188 1.0974 2.1792 2.1464 2.7991 2.1115 2.1138
C5 2.5438 3.7797 2.8410 1.5516 1.4461 2.4958 4.5241 2.1545 1.1038 1.0918 2.0194 3.4061 2.7831
O6 2.9870 4.2843 2.8731 2.5021 1.4461 3.7890 4.8663 2.7125 2.1161 2.0623 0.9772 4.5818 4.1475
N7 2.5391 2.9163 3.5637 1.4845 2.4958 3.7890 3.8365 2.1027 2.7414 2.6736 4.1516 1.0192 1.0212
H8 1.9864 0.9820 2.4385 3.3188 4.5241 4.8663 3.8365 3.6075 4.7216 5.4025 4.4687 3.6352 4.0285
H9 2.1383 2.7081 3.1147 1.0974 2.1545 2.7125 2.1027 3.6075 3.0666 2.4552 3.1379 2.4027 2.9860
H10 2.8223 4.0788 2.8694 2.1792 1.1038 2.1161 2.7414 4.7216 3.0666 1.7729 2.3696 3.7206 2.6057
H11 3.4710 4.5681 3.9149 2.1464 1.0918 2.0623 2.6736 5.4025 2.4552 1.7729 2.8886 3.5813 3.0564
H12 2.7467 4.0629 2.2552 2.7991 2.0194 0.9772 4.1516 4.4687 3.1379 2.3696 2.8886 4.8918 4.3960
H13 2.8470 2.7224 4.0129 2.1115 3.4061 4.5818 1.0192 3.6352 2.4027 3.7206 3.5813 4.8918 1.6644
H14 2.8141 3.2417 3.6246 2.1138 2.7831 4.1475 1.0212 4.0285 2.9860 2.6057 3.0564 4.3960 1.6644
Maximum atom distance is 5.4025Å 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 110.201 C1 C4 N7 113.580
O2 C1 O3 122.314 O2 C1 C4 112.258
O3 C1 C4 125.420 C4 C5 O6 113.118
C5 C4 N7 110.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 113.254 C1 C4 H9 106.493
C4 C5 H10 109.135 C4 C5 H11 107.297
C4 N7 H13 113.696 C4 N7 H14 113.766
C5 C4 H9 107.607 C5 O6 H12 111.418
O6 C5 H10 111.472 O6 C5 H11 107.889
N7 C4 H9 108.125 H10 C5 H11 107.695
H13 N7 H14 109.318

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