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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/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7598 -0.5514 -0.0062   -0.7576 0.5543 0.0062
O2 2.0483 -0.3672 -0.3348   -2.0492 0.3792 -0.3156
O3 0.3535 -1.5609 0.5212   -0.3438 1.5555 0.5433
C4 -0.0812 0.6812 -0.3197   0.0763 -0.6774 -0.3288
C5 -1.5022 0.4662 0.1915   1.5017 -0.4743 0.1750
O6 -2.0932 -0.6755 -0.3704   2.0931 0.6722 -0.3767
N7 0.4710 1.9129 0.2213   -0.4768 -1.9138 0.2004
H8 2.5278 -1.1746 -0.0971   -2.5238 1.1853 -0.0643
H9 -0.1192 0.7675 -1.4121   0.1062 -0.7500 -1.4225
H10 -1.4781 0.4173 1.2915   1.4855 -0.4392 1.2756
H11 -2.0953 1.3380 -0.0928   2.0894 -1.3446 -0.1246
H12 -1.6305 -1.4370 -0.0005   1.6360 1.4307 0.0061
H13 1.3780 2.1112 -0.1862   -1.3874 -2.1034 -0.2031
H14 0.5924 1.8404 1.2267   -0.5909 -1.8535 1.2075
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3425 1.2092 1.5247 2.4882 2.8787 2.4916 1.8768 2.1186 2.7623 3.4247 2.5490 2.7393 2.6960
O2 1.3425 2.2427 2.3736 3.6848 4.1530 2.8277 0.9686 2.6732 3.9618 4.4873 3.8457 2.5717 3.0711
O3 1.2092 2.2427 2.4337 2.7679 2.7505 3.4887 2.2932 3.0631 2.8039 3.8441 2.0552 3.8773 3.4819
C4 1.5247 2.3736 2.4337 1.5254 2.4272 1.4542 3.2094 1.0965 2.1487 2.1306 2.6437 2.0473 2.0466
C5 2.4882 3.6848 2.7679 1.5254 1.4030 2.4469 4.3607 2.1390 1.1013 1.0921 1.9171 3.3382 2.7106
O6 2.8787 4.1530 2.7505 2.4272 1.4030 3.6912 4.6558 2.6578 2.0820 2.0325 0.9648 4.4551 4.0115
N7 2.4916 2.8277 3.4887 1.4542 2.4469 3.6912 3.7235 2.0805 2.6798 2.6486 3.9607 1.0139 1.0153
H8 1.8768 0.9686 2.2932 3.2094 4.3607 4.6558 3.7235 3.5366 4.5287 5.2617 4.1676 3.4822 3.8194
H9 2.1186 2.6732 3.0631 1.0965 2.1390 2.6578 2.0805 3.5366 3.0461 2.4436 3.0226 2.3558 2.9361
H10 2.7623 3.9618 2.8039 2.1487 1.1013 2.0820 2.6798 4.5287 3.0461 1.7734 2.2652 3.6345 2.5132
H11 3.4247 4.4873 3.8441 2.1306 1.0921 2.0325 2.6486 5.2617 2.4436 1.7734 2.8152 3.5595 3.0360
H12 2.5490 3.8457 2.0552 2.6437 1.9171 0.9648 3.9607 4.1676 3.0226 2.2652 2.8152 4.6556 4.1459
H13 2.7393 2.5717 3.8773 2.0473 3.3382 4.4551 1.0139 3.4822 2.3558 3.6345 3.5595 4.6556 1.6392
H14 2.6960 3.0711 3.4819 2.0466 2.7106 4.0115 1.0153 3.8194 2.9361 2.5132 3.0360 4.1459 1.6392
Maximum atom distance is 5.2617Å 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 109.325 C1 C4 N7 113.506
O2 C1 O3 122.938 O2 C1 C4 111.599
O3 C1 C4 125.401 C4 C5 O6 111.893
C5 C4 N7 110.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.500 C1 C4 H9 106.711
C4 C5 H10 108.697 C4 C5 H11 107.826
C4 N7 H13 110.842 C4 N7 H14 110.686
C5 C4 H9 108.222 C5 O6 H12 106.660
O6 C5 H10 111.910 O6 C5 H11 108.453
N7 C4 H9 108.490 H10 C5 H11 107.902
H13 N7 H14 107.760

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