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Geometry for C6H12O6 (Inositol) 1A1G D3D

1910171554
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- INChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N

PBEPBEultrafine/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2717 0.7342 0.2490   -1.2717 0.7342 0.2490
C2 0.0000 -1.4685 0.2490   0.0000 -1.4685 0.2490
C3 1.2717 0.7342 0.2490   1.2717 0.7342 0.2490
C4 0.0000 1.4685 -0.2490   0.0000 1.4685 -0.2490
C5 -1.2717 -0.7342 -0.2490   -1.2717 -0.7342 -0.2490
C6 1.2717 -0.7342 -0.2490   1.2717 -0.7342 -0.2490
O7 -2.4704 1.4263 -0.0546   -2.4704 1.4263 -0.0546
O8 0.0000 -2.8526 -0.0546   0.0000 -2.8526 -0.0546
O9 2.4704 1.4263 -0.0546   2.4704 1.4263 -0.0546
O10 0.0000 2.8526 0.0546   0.0000 2.8526 0.0546
O11 -2.4704 -1.4263 0.0546   -2.4704 -1.4263 0.0546
O12 2.4704 -1.4263 0.0546   2.4704 -1.4263 0.0546
H13 -1.2462 0.7195 1.3603   -1.2462 0.7195 1.3603
H14 0.0000 -1.4390 1.3603   0.0000 -1.4390 1.3603
H15 1.2462 0.7195 1.3603   1.2462 0.7195 1.3603
H16 0.0000 1.4390 -1.3603   0.0000 1.4390 -1.3603
H17 -1.2462 -0.7195 -1.3603   -1.2462 -0.7195 -1.3603
H18 1.2462 -0.7195 -1.3603   1.2462 -0.7195 -1.3603
H19 -2.5426 1.4680 -1.0311   -2.5426 1.4680 -1.0311
H20 0.0000 -2.9359 -1.0311   0.0000 -2.9359 -1.0311
H21 2.5426 1.4680 -1.0311   2.5426 1.4680 -1.0311
H22 0.0000 2.9359 1.0311   0.0000 2.9359 1.0311
H23 -2.5426 -1.4680 1.0311   -2.5426 -1.4680 1.0311
H24 2.5426 -1.4680 1.0311   2.5426 -1.4680 1.0311
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 O9 O10 O11 O12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
C1 2.5435 2.5435 1.5506 1.5506 2.9789 1.4170 3.8177 3.8177 2.4784 2.4784 4.3254 1.1117 2.7523 2.7523 2.1688 2.1688 3.3231 1.9473 4.0898 4.0898 2.6602 2.6602 4.4733
C2 2.5435 2.5435 2.9789 1.5506 1.5506 3.8177 1.4170 3.8177 4.3254 2.4784 2.4784 2.7523 1.1117 2.7523 3.3231 2.1688 2.1688 4.0898 1.9473 4.0898 4.4733 2.6602 2.6602
C3 2.5435 2.5435 1.5506 2.9789 1.5506 3.8177 3.8177 1.4170 2.4784 4.3254 2.4784 2.7523 2.7523 1.1117 2.1688 3.3231 2.1688 4.0898 4.0898 1.9473 2.6602 4.4733 2.6602
C4 1.5506 2.9789 1.5506 2.5435 2.5435 2.4784 4.3254 2.4784 1.4170 3.8177 3.8177 2.1688 3.3231 2.1688 1.1117 2.7523 2.7523 2.6602 4.4733 2.6602 1.9473 4.0898 4.0898
C5 1.5506 1.5506 2.9789 2.5435 2.5435 2.4784 2.4784 4.3254 3.8177 1.4170 3.8177 2.1688 2.1688 3.3231 2.7523 1.1117 2.7523 2.6602 2.6602 4.4733 4.0898 1.9473 4.0898
C6 2.9789 1.5506 1.5506 2.5435 2.5435 4.3254 2.4784 2.4784 3.8177 3.8177 1.4170 3.3231 2.1688 2.1688 2.7523 2.7523 1.1117 4.4733 2.6602 2.6602 4.0898 4.0898 1.9473
O7 1.4170 3.8177 3.8177 2.4784 2.4784 4.3254 4.9408 4.9408 2.8547 2.8547 5.7062 2.0000 4.0391 4.0391 2.7942 2.7942 4.4858 0.9800 5.1074 5.1074 3.0920 3.0920 5.8895
O8 3.8177 1.4170 3.8177 4.3254 2.4784 2.4784 4.9408 4.9408 5.7062 2.8547 2.8547 4.0391 2.0000 4.0391 4.4858 2.7942 2.7942 5.1074 0.9800 5.1074 5.8895 3.0920 3.0920
O9 3.8177 3.8177 1.4170 2.4784 4.3254 2.4784 4.9408 4.9408 2.8547 5.7062 2.8547 4.0391 4.0391 2.0000 2.7942 4.4858 2.7942 5.1074 5.1074 0.9800 3.0920 5.8895 3.0920
O10 2.4784 4.3254 2.4784 1.4170 3.8177 3.8177 2.8547 5.7062 2.8547 4.9408 4.9408 2.7942 4.4858 2.7942 2.0000 4.0391 4.0391 3.0920 5.8895 3.0920 0.9800 5.1074 5.1074
O11 2.4784 2.4784 4.3254 3.8177 1.4170 3.8177 2.8547 2.8547 5.7062 4.9408 4.9408 2.7942 2.7942 4.4858 4.0391 2.0000 4.0391 3.0920 3.0920 5.8895 5.1074 0.9800 5.1074
O12 4.3254 2.4784 2.4784 3.8177 3.8177 1.4170 5.7062 2.8547 2.8547 4.9408 4.9408 4.4858 2.7942 2.7942 4.0391 4.0391 2.0000 5.8895 3.0920 3.0920 5.1074 5.1074 0.9800
H13 1.1117 2.7523 2.7523 2.1688 2.1688 3.3231 2.0000 4.0391 4.0391 2.7942 2.7942 4.4858 2.4924 2.4924 3.0777 3.0777 3.9603 2.8213 4.5424 4.5424 2.5640 2.5640 4.3873
H14 2.7523 1.1117 2.7523 3.3231 2.1688 2.1688 4.0391 2.0000 4.0391 4.4858 2.7942 2.7942 2.4924 2.4924 3.9603 3.0777 3.0777 4.5425 2.8213 4.5425 4.3873 2.5640 2.5640
H15 2.7523 2.7523 1.1117 2.1688 3.3231 2.1688 4.0391 4.0391 2.0000 2.7942 4.4858 2.7942 2.4924 2.4924 3.0777 3.9603 3.0777 4.5424 4.5424 2.8213 2.5640 4.3873 2.5640
H16 2.1688 3.3231 2.1688 1.1117 2.7523 2.7523 2.7942 4.4858 2.7942 2.0000 4.0391 4.0391 3.0777 3.9603 3.0777 2.4924 2.4924 2.5640 4.3873 2.5640 2.8213 4.5425 4.5425
H17 2.1688 2.1688 3.3231 2.7523 1.1117 2.7523 2.7942 2.7942 4.4858 4.0391 2.0000 4.0391 3.0777 3.0777 3.9603 2.4924 2.4924 2.5640 2.5640 4.3873 4.5424 2.8213 4.5424
H18 3.3231 2.1688 2.1688 2.7523 2.7523 1.1117 4.4858 2.7942 2.7942 4.0391 4.0391 2.0000 3.9603 3.0777 3.0777 2.4924 2.4924 4.3873 2.5640 2.5640 4.5424 4.5424 2.8213
H19 1.9473 4.0898 4.0898 2.6602 2.6602 4.4733 0.9800 5.1074 5.1074 3.0920 3.0920 5.8895 2.8213 4.5425 4.5424 2.5640 2.5640 4.3873 5.0852 5.0852 3.5878 3.5878 6.2235
H20 4.0898 1.9473 4.0898 4.4733 2.6602 2.6602 5.1074 0.9800 5.1074 5.8895 3.0920 3.0920 4.5424 2.8213 4.5424 4.3873 2.5640 2.5640 5.0852 5.0852 6.2235 3.5878 3.5878
H21 4.0898 4.0898 1.9473 2.6602 4.4733 2.6602 5.1074 5.1074 0.9800 3.0920 5.8895 3.0920 4.5424 4.5425 2.8213 2.5640 4.3873 2.5640 5.0852 5.0852 3.5878 6.2235 3.5878
H22 2.6602 4.4733 2.6602 1.9473 4.0898 4.0898 3.0920 5.8895 3.0920 0.9800 5.1074 5.1074 2.5640 4.3873 2.5640 2.8213 4.5424 4.5424 3.5878 6.2235 3.5878 5.0852 5.0852
H23 2.6602 2.6602 4.4733 4.0898 1.9473 4.0898 3.0920 3.0920 5.8895 5.1074 0.9800 5.1074 2.5640 2.5640 4.3873 4.5425 2.8213 4.5424 3.5878 3.5878 6.2235 5.0852 5.0852
H24 4.4733 2.6602 2.6602 4.0898 4.0898 1.9473 5.8895 3.0920 3.0920 5.1074 5.1074 0.9800 4.3873 2.5640 2.5640 4.5425 4.5424 2.8213 6.2235 3.5878 3.5878 5.0852 5.0852
Maximum atom distance is 6.2235Å between atoms H19 and H24.
picture of Inositol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 110.200 C1 C4 O10 113.185
C1 C5 C2 110.200 C1 C5 O11 113.185
C2 C5 O11 113.185 C2 C6 C3 110.200
C2 C6 O12 113.185 C3 C4 O10 113.185
C3 C6 O12 113.185 C4 C1 C5 110.200
C4 C1 O7 113.185 C4 C3 C6 110.200
C4 C3 O9 113.185 C5 C1 O7 113.185
C5 C2 C6 110.200 C5 C2 O8 113.185
C6 C2 O8 113.185 C6 C3 O9 113.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 107.967 C1 C5 H17 107.967
C1 O7 H19 107.252 C2 C5 H17 107.967
C2 C6 H18 107.967 C2 O8 H20 107.252
C3 C4 H16 107.967 C3 C6 H18 107.967
C3 O9 H21 107.252 C4 C1 H13 107.967
C4 C3 H15 107.967 C4 O10 H22 107.252
C5 C1 H13 107.967 C5 C2 H14 107.967
C5 O11 H23 107.252 C6 C2 H14 107.967
C6 C3 H15 107.967 C6 O12 H24 107.252
O7 C1 H13 103.893 O8 C2 H14 103.893
O9 C3 H15 103.893 O10 C4 H16 103.893
O11 C5 H17 103.893 O12 C6 H18 103.893

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