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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-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7987 -0.5543 0.0132   -0.7983 -0.5549 -0.0144
O2 2.1149 -0.3689 -0.3749   -2.1114 -0.3762 0.3866
O3 0.4084 -1.5975 0.5705   -0.4114 -1.5900 -0.5889
C4 -0.0847 0.6843 -0.3111   0.0865 0.6801 0.3197
C5 -1.5415 0.4615 0.1923   1.5395 0.4657 -0.1982
O6 -2.1812 -0.6981 -0.3945   2.1849 -0.7010 0.3676
N7 0.4606 1.9592 0.2294   -0.4643 1.9617 -0.1991
H8 2.6940 -1.1424 -0.1787   -2.6914 -1.1476 0.1846
H9 -0.1195 0.7634 -1.4102   0.1300 0.7443 1.4194
H10 -1.5441 0.4107 1.3007   1.5333 0.4300 -1.3072
H11 -2.1223 1.3445 -0.1023   2.1218 1.3452 0.1037
H12 -1.8061 -1.5361 -0.0476   1.8079 -1.5347 0.0123
H13 1.3489 2.2432 -0.1941   -1.3494 2.2389 0.2353
H14 0.5538 1.9689 1.2510   -0.5657 1.9851 -1.2196
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3846 1.2455 1.5555 2.5575 3.0111 2.5454 1.9937 2.1460 2.8421 3.4859 2.7844 2.8586 2.8211
O2 1.3846 2.3055 2.4395 3.7921 4.3087 2.9192 0.9860 2.7104 4.0992 4.5786 4.1041 2.7281 3.2473
O3 1.2455 2.3055 2.4954 2.8608 2.9062 3.5734 2.4480 3.1265 2.8945 3.9385 2.2999 4.0274 3.6336
C4 1.5555 2.4395 2.4954 1.5574 2.5126 1.4882 3.3279 1.1025 2.1915 2.1521 2.8219 2.1211 2.1208
C5 2.5575 3.7921 2.8608 1.5574 1.4484 2.5006 4.5442 2.1636 1.1096 1.0972 2.0293 3.4173 2.7899
O6 3.0111 4.3087 2.9062 2.5126 1.4484 3.7986 4.9001 2.7236 2.1234 2.0642 0.9815 4.5992 4.1593
N7 2.5454 2.9192 3.5734 1.4882 2.5006 3.7986 3.8438 2.1106 2.7504 2.6757 4.1752 1.0242 1.0259
H8 1.9937 0.9860 2.4480 3.3279 4.5442 4.9001 3.8438 3.6144 4.7500 5.4210 4.5192 3.6431 4.0379
H9 2.1460 2.7104 3.1265 1.1025 2.1636 2.7236 2.1106 3.6144 3.0827 2.4616 3.1606 2.4134 2.9980
H10 2.8421 4.0992 2.8945 2.1915 1.1096 2.1234 2.7504 4.7500 3.0827 1.7818 2.3825 3.7366 2.6138
H11 3.4859 4.5786 3.9385 2.1521 1.0972 2.0642 2.6757 5.4210 2.4616 1.7818 2.8984 3.5868 3.0632
H12 2.7844 4.1041 2.2999 2.8219 2.0293 0.9815 4.1752 4.5192 3.1606 2.3825 2.8984 4.9253 4.4204
H13 2.8586 2.7281 4.0274 2.1211 3.4173 4.5992 1.0242 3.6431 2.4134 3.7366 3.5868 4.9253 1.6720
H14 2.8211 3.2473 3.6336 2.1208 2.7899 4.1593 1.0259 4.0379 2.9980 2.6138 3.0632 4.4204 1.6720
Maximum atom distance is 5.4210Å 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 110.483 C1 C4 N7 113.474
O2 C1 O3 122.377 O2 C1 C4 112.010
O3 C1 C4 125.607 C4 C5 O6 113.375
C5 C4 N7 110.361
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 113.422 C1 C4 H9 106.431
C4 C5 H10 109.367 C4 C5 H11 107.052
C4 N7 H13 113.900 C4 N7 H14 113.765
C5 C4 H9 107.636 C5 O6 H12 111.815
O6 C5 H10 111.529 O6 C5 H11 107.562
N7 C4 H9 108.190 H10 C5 H11 107.688
H13 N7 H14 109.288

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