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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

MP2=FULL/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7665 -0.5499 0.0026   -0.7655 0.5510 0.0156
O2 2.0511 -0.3515 -0.3638   -2.0532 0.3596 -0.3438
O3 0.3711 -1.5672 0.5478   -0.3643 1.5603 0.5714
C4 -0.0812 0.6750 -0.3105   0.0777 -0.6710 -0.3201
C5 -1.5012 0.4587 0.1927   1.5018 -0.4636 0.1754
O6 -2.1048 -0.6744 -0.3887   2.1030 0.6762 -0.3953
N7 0.4581 1.9134 0.2304   -0.4596 -1.9155 0.2083
H8 2.5354 -1.1567 -0.1268   -2.5343 1.1623 -0.0925
H9 -0.1194 0.7648 -1.3980   0.1078 -0.7463 -1.4089
H10 -1.4811 0.4021 1.2873   1.4899 -0.4216 1.2708
H11 -2.0882 1.3302 -0.0857   2.0852 -1.3323 -0.1190
H12 -1.6449 -1.4371 -0.0193   1.6471 1.4347 -0.0124
H13 1.3632 2.1123 -0.1744   -1.3680 -2.1076 -0.1924
H14 0.5843 1.8326 1.2319   -0.5782 -1.8480 1.2117
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3506 1.2200 1.5222 2.4891 2.9004 2.4929 1.8746 2.1154 2.7583 3.4193 2.5695 2.7340 2.6871
O2 1.3506 2.2653 2.3671 3.6858 4.1685 2.8320 0.9690 2.6509 3.9712 4.4765 3.8675 2.5651 3.0770
O3 1.2200 2.2653 2.4431 2.7813 2.7935 3.4961 2.3039 3.0766 2.8028 3.8528 2.0982 3.8788 3.4745
C4 1.5222 2.3671 2.4431 1.5220 2.4336 1.4549 3.1993 1.0919 2.1418 2.1232 2.6441 2.0422 2.0400
C5 2.4891 3.6858 2.7813 1.5220 1.4094 2.4406 4.3596 2.1292 1.0962 1.0870 1.9131 3.3277 2.7050
O6 2.9004 4.1685 2.7935 2.4336 1.4094 3.6944 4.6725 2.6518 2.0873 2.0275 0.9642 4.4541 4.0178
N7 2.4929 2.8320 3.4961 1.4549 2.4406 3.6944 3.7240 2.0747 2.6761 2.6313 3.9637 1.0112 1.0126
H8 1.8746 0.9690 2.3039 3.1993 4.3596 4.6725 3.7240 3.5152 4.5345 5.2501 4.1911 3.4732 3.8196
H9 2.1154 2.6509 3.0766 1.0919 2.1292 2.6518 2.0747 3.5152 3.0326 2.4326 3.0127 2.3476 2.9243
H10 2.7583 3.9712 2.8028 2.1418 1.0962 2.0873 2.6761 4.5345 3.0326 1.7649 2.2621 3.6264 2.5130
H11 3.4193 4.4765 3.8528 2.1232 1.0870 2.0275 2.6313 5.2501 2.4326 1.7649 2.8034 3.5400 3.0217
H12 2.5695 3.8675 2.0982 2.6441 1.9131 0.9642 3.9637 4.1911 3.0127 2.2621 2.8034 4.6552 4.1504
H13 2.7340 2.5651 3.8788 2.0422 3.3277 4.4541 1.0112 3.4732 2.3476 3.6264 3.5400 4.6552 1.6317
H14 2.6871 3.0770 3.4745 2.0400 2.7050 4.0178 1.0126 3.8196 2.9243 2.5130 3.0217 4.1504 1.6317
Maximum atom distance is 5.2501Å 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 109.704 C1 C4 N7 113.706
O2 C1 O3 123.504 O2 C1 C4 110.834
O3 C1 C4 125.625 C4 C5 O6 112.178
C5 C4 N7 110.114
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.676 C1 C4 H9 106.892
C4 C5 H10 108.685 C4 C5 H11 107.768
C4 N7 H13 110.510 C4 N7 H14 110.244
C5 C4 H9 107.954 C5 O6 H12 105.885
O6 C5 H10 112.224 O6 C5 H11 107.922
N7 C4 H9 108.260 H10 C5 H11 107.880
H13 N7 H14 107.463

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