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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7794 -0.5492 0.0003   0.7794 -0.5489 -0.0132
O2 2.0696 -0.3469 -0.3607   2.0667 -0.3415 -0.3820
O3 0.3916 -1.5728 0.5444   0.3963 -1.5798 0.5204
C4 -0.0871 0.6818 -0.3106   -0.0897 0.6858 -0.3009
C5 -1.5200 0.4463 0.1942   -1.5185 0.4433 0.2124
O6 -2.1199 -0.6913 -0.3871   -2.1229 -0.6867 -0.3790
N7 0.4462 1.9339 0.2269   0.4478 1.9308 0.2488
H8 2.5573 -1.1607 -0.1151   2.5564 -1.1584 -0.1511
H9 -0.1268 0.7703 -1.4170   -0.1384 0.7889 -1.4057
H10 -1.4972 0.3885 1.3091   -1.4867 0.3708 1.3262
H11 -2.1262 1.3297 -0.0823   -2.1270 1.3302 -0.0475
H12 -1.6357 -1.4541 -0.0190   -1.6356 -1.4541 -0.0249
H13 1.3620 2.1447 -0.1823   1.3602 2.1473 -0.1650
H14 0.5786 1.8591 1.2422   0.5884 1.8428 1.2619
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3550 1.2224 1.5371 2.5131 2.9285 2.5156 1.8837 2.1380 2.7884 3.4611 2.5791 2.7623 2.7171
O2 1.3550 2.2667 2.3900 3.7179 4.2037 2.8605 0.9800 2.6811 4.0065 4.5270 3.8823 2.5963 3.1079
O3 1.2224 2.2667 2.4583 2.8024 2.8200 3.5215 2.3010 3.0994 2.8283 3.8932 2.1075 3.9102 3.5072
C4 1.5371 2.3900 2.4583 1.5374 2.4543 1.4633 3.2288 1.1107 2.1675 2.1517 2.6543 2.0631 2.0592
C5 2.5131 3.7179 2.8024 1.5374 1.4113 2.4658 4.3934 2.1546 1.1166 1.1065 1.9158 3.3664 2.7384
O6 2.9285 4.2037 2.8200 2.4543 1.4113 3.7220 4.7085 2.6776 2.1049 2.0439 0.9756 4.4954 4.0548
N7 2.5156 2.8605 3.5215 1.4633 2.4658 3.7220 3.7616 2.0940 2.7086 2.6605 3.9841 1.0249 1.0266
H8 1.8837 0.9800 2.3010 3.2288 4.3934 4.7085 3.7616 3.5536 4.5681 5.3045 4.2044 3.5155 3.8570
H9 2.1380 2.6811 3.0994 1.1107 2.1546 2.6776 2.0940 3.5536 3.0750 2.4682 3.0297 2.3728 2.9588
H10 2.7884 4.0065 2.8283 2.1675 1.1166 2.1049 2.7086 4.5681 3.0750 1.7938 2.2755 3.6721 2.5449
H11 3.4611 4.5270 3.8932 2.1517 1.1065 2.0439 2.6605 5.3045 2.4682 1.7938 2.8274 3.5835 3.0579
H12 2.5791 3.8823 2.1075 2.6543 1.9158 0.9756 3.9841 4.2044 3.0297 2.2755 2.8274 4.6866 4.1799
H13 2.7623 2.5963 3.9102 2.0631 3.3664 4.4954 1.0249 3.5155 2.3728 3.6721 3.5835 4.6866 1.6506
H14 2.7171 3.1079 3.5072 2.0592 2.7384 4.0548 1.0266 3.8570 2.9588 2.5449 3.0579 4.1799 1.6506
Maximum atom distance is 5.3045Å 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 109.651 C1 C4 N7 113.925
O2 C1 O3 123.071 O2 C1 C4 111.301
O3 C1 C4 125.582 C4 C5 O6 112.606
C5 C4 N7 110.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.441 C1 C4 H9 106.589
C4 C5 H10 108.468 C4 C5 H11 107.832
C4 N7 H13 110.796 C4 N7 H14 110.364
C5 C4 H9 107.816 C5 O6 H12 105.299
O6 C5 H10 112.223 O6 C5 H11 107.923
N7 C4 H9 108.104 H10 C5 H11 107.579
H13 N7 H14 107.131

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