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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

MP2=FULL/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8035 -0.5583 0.0128   -0.8019 0.5601 0.0260
O2 2.1121 -0.3337 -0.3720   -2.1139 0.3438 -0.3520
O3 0.4146 -1.6091 0.5492   -0.4062 1.6030 0.5730
C4 -0.0873 0.6938 -0.3132   0.0831 -0.6899 -0.3228
C5 -1.5506 0.4430 0.1932   1.5508 -0.4494 0.1759
O6 -2.1629 -0.7088 -0.3980   2.1617 0.7083 -0.4048
N7 0.4342 1.9726 0.2347   -0.4377 -1.9743 0.2125
H8 2.6061 -1.1675 -0.1340   -2.6039 1.1758 -0.0997
H9 -0.1114 0.7904 -1.4143   0.0988 -0.7724 -1.4252
H10 -1.5358 0.3833 1.3028   1.5444 -0.4040 1.2863
H11 -2.1610 1.3200 -0.0854   2.1568 -1.3243 -0.1184
H12 -1.6617 -1.4659 0.0120   1.6657 1.4613 0.0186
H13 1.3626 2.1793 -0.1763   -1.3697 -2.1733 -0.1942
H14 0.5583 1.8943 1.2612   -0.5540 -1.9090 1.2408
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3824 1.2423 1.5708 2.5645 2.9984 2.5673 1.9085 2.1663 2.8324 3.5108 2.6270 2.8005 2.7630
O2 1.3824 2.3145 2.4282 3.7865 4.2914 2.9158 0.9980 2.7007 4.0775 4.5909 3.9587 2.6296 3.1695
O3 1.2423 2.3145 2.5098 2.8636 2.8898 3.5955 2.3377 3.1449 2.8882 3.9517 2.1495 3.9721 3.5780
C4 1.5708 2.4282 2.5098 1.5686 2.5065 1.4857 3.2789 1.1056 2.1923 2.1781 2.6924 2.0803 2.0825
C5 2.5645 3.7865 2.8636 1.5686 1.4321 2.5061 4.4698 2.1854 1.1113 1.1042 1.9207 3.4115 2.7739
O6 2.9984 4.2914 2.8898 2.5065 1.4321 3.7861 4.7983 2.7367 2.1162 2.0527 0.9962 4.5628 4.1151
N7 2.5673 2.9158 3.5955 1.4857 2.5061 3.7861 3.8358 2.1011 2.7473 2.6951 4.0330 1.0362 1.0369
H8 1.9085 0.9980 2.3377 3.2789 4.4698 4.7983 3.8358 3.5857 4.6502 5.3773 4.2808 3.5706 3.9389
H9 2.1663 2.7007 3.1449 1.1056 2.1854 2.7367 2.1011 3.5857 3.0948 2.4995 3.0869 2.3737 2.9708
H10 2.8324 4.0775 2.8882 2.1923 1.1113 2.1162 2.7473 4.6502 3.0948 1.7876 2.2586 3.7167 2.5827
H11 3.5108 4.5909 3.9517 2.1781 1.1042 2.0527 2.6951 5.3773 2.4995 1.7876 2.8319 3.6280 3.0883
H12 2.6270 3.9587 2.1495 2.6924 1.9207 0.9962 4.0330 4.2808 3.0869 2.2586 2.8319 4.7402 4.2166
H13 2.8005 2.6296 3.9721 2.0803 3.4115 4.5628 1.0362 3.5706 2.3737 3.7167 3.6280 4.7402 1.6717
H14 2.7630 3.1695 3.5780 2.0825 2.7739 4.1151 1.0369 3.9389 2.9708 2.5827 3.0883 4.2166 1.6717
Maximum atom distance is 5.3773Å 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 109.544 C1 C4 N7 114.234
O2 C1 O3 123.641 O2 C1 C4 110.456
O3 C1 C4 125.900 C4 C5 O6 113.214
C5 C4 N7 110.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 105.454 C1 C4 H9 106.781
C4 C5 H10 108.571 C4 C5 H11 107.893
C4 N7 H13 109.871 C4 N7 H14 110.009
C5 C4 H9 108.370 C5 O6 H12 103.077
O6 C5 H10 112.001 O6 C5 H11 107.356
N7 C4 H9 107.442 H10 C5 H11 107.573
H13 N7 H14 107.489

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