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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

MP2=FULL/STO-3G


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3006 0.7509 0.2627   0.7509 -1.3006 0.2627
C2 0.0000 -1.5018 0.2627   -1.5018 -0.0000 0.2627
C3 1.3006 0.7509 0.2627   0.7509 1.3006 0.2627
C4 0.0000 1.5018 -0.2627   1.5018 0.0000 -0.2627
C5 -1.3006 -0.7509 -0.2627   -0.7509 -1.3006 -0.2627
C6 1.3006 -0.7509 -0.2627   -0.7509 1.3006 -0.2627
O7 -2.5322 1.4620 -0.0636   1.4620 -2.5322 -0.0636
O8 0.0000 -2.9239 -0.0636   -2.9239 0.0000 -0.0636
O9 2.5322 1.4620 -0.0636   1.4620 2.5322 -0.0636
O10 0.0000 2.9239 0.0636   2.9239 -0.0000 0.0636
O11 -2.5322 -1.4620 0.0636   -1.4620 -2.5322 0.0636
O12 2.5322 -1.4620 0.0636   -1.4620 2.5322 0.0636
H13 -1.2684 0.7323 1.3775   0.7323 -1.2684 1.3775
H14 0.0000 -1.4646 1.3775   -1.4646 -0.0000 1.3775
H15 1.2684 0.7323 1.3775   0.7323 1.2684 1.3775
H16 0.0000 1.4646 -1.3775   1.4646 0.0000 -1.3775
H17 -1.2684 -0.7323 -1.3775   -0.7323 -1.2684 -1.3775
H18 1.2684 -0.7323 -1.3775   -0.7323 1.2684 -1.3775
H19 -2.5141 1.4515 -1.0806   1.4515 -2.5141 -1.0806
H20 0.0000 -2.9030 -1.0806   -2.9030 0.0000 -1.0806
H21 2.5141 1.4515 -1.0806   1.4515 2.5141 -1.0806
H22 0.0000 2.9030 1.0806   2.9030 -0.0000 1.0806
H23 -2.5141 -1.4515 1.0806   -1.4515 -2.5141 1.0806
H24 2.5141 -1.4515 1.0806   -1.4515 2.5141 1.0806
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 2.6013 2.6013 1.5911 1.5911 3.0493 1.4590 3.9118 3.9119 2.5403 2.5403 4.4302 1.1154 2.8005 2.8005 2.2116 2.2116 3.3897 1.9411 4.1046 4.1046 2.6443 2.6443 4.4802
C2 2.6013 2.6013 3.0493 1.5911 1.5911 3.9119 1.4590 3.9119 4.4302 2.5403 2.5403 2.8005 1.1154 2.8005 3.3897 2.2116 2.2116 4.1046 1.9411 4.1046 4.4802 2.6443 2.6443
C3 2.6013 2.6013 1.5911 3.0493 1.5911 3.9119 3.9118 1.4590 2.5403 4.4302 2.5403 2.8005 2.8005 1.1154 2.2116 3.3897 2.2116 4.1046 4.1046 1.9411 2.6443 4.4802 2.6443
C4 1.5911 3.0493 1.5911 2.6013 2.6013 2.5403 4.4302 2.5403 1.4590 3.9119 3.9119 2.2116 3.3897 2.2116 1.1154 2.8005 2.8005 2.6443 4.4802 2.6443 1.9411 4.1046 4.1046
C5 1.5911 1.5911 3.0493 2.6013 2.6013 2.5403 2.5403 4.4302 3.9118 1.4590 3.9119 2.2116 2.2116 3.3897 2.8005 1.1154 2.8005 2.6443 2.6443 4.4802 4.1046 1.9411 4.1046
C6 3.0493 1.5911 1.5911 2.6013 2.6013 4.4302 2.5403 2.5403 3.9118 3.9119 1.4590 3.3897 2.2116 2.2116 2.8005 2.8005 1.1154 4.4802 2.6443 2.6443 4.1046 4.1046 1.9411
O7 1.4590 3.9119 3.9119 2.5403 2.5403 4.4302 5.0644 5.0644 2.9267 2.9267 5.8492 2.0510 4.1296 4.1296 2.8527 2.8527 4.5810 1.0171 5.1477 5.1477 3.1302 3.1302 5.9382
O8 3.9118 1.4590 3.9118 4.4302 2.5403 2.5403 5.0644 5.0644 5.8492 2.9267 2.9267 4.1296 2.0510 4.1296 4.5810 2.8527 2.8527 5.1477 1.0171 5.1477 5.9382 3.1302 3.1302
O9 3.9119 3.9119 1.4590 2.5403 4.4302 2.5403 5.0644 5.0644 2.9267 5.8492 2.9267 4.1296 4.1296 2.0510 2.8527 4.5810 2.8527 5.1477 5.1477 1.0171 3.1302 5.9382 3.1302
O10 2.5403 4.4302 2.5403 1.4590 3.9118 3.9118 2.9267 5.8492 2.9267 5.0644 5.0644 2.8527 4.5810 2.8527 2.0510 4.1296 4.1296 3.1302 5.9382 3.1302 1.0171 5.1477 5.1477
O11 2.5403 2.5403 4.4302 3.9119 1.4590 3.9119 2.9267 2.9267 5.8492 5.0644 5.0644 2.8527 2.8527 4.5810 4.1296 2.0510 4.1296 3.1302 3.1302 5.9382 5.1477 1.0171 5.1477
O12 4.4302 2.5403 2.5403 3.9119 3.9119 1.4590 5.8492 2.9267 2.9267 5.0644 5.0644 4.5810 2.8527 2.8527 4.1296 4.1296 2.0510 5.9382 3.1302 3.1302 5.1477 5.1477 1.0171
H13 1.1154 2.8005 2.8005 2.2116 2.2116 3.3897 2.0510 4.1296 4.1296 2.8527 2.8527 4.5810 2.5368 2.5368 3.1201 3.1201 4.0212 2.8480 4.5680 4.5680 2.5316 2.5316 4.3777
H14 2.8005 1.1154 2.8005 3.3897 2.2116 2.2116 4.1296 2.0510 4.1296 4.5810 2.8527 2.8527 2.5368 2.5368 4.0212 3.1201 3.1201 4.5680 2.8480 4.5680 4.3777 2.5316 2.5316
H15 2.8005 2.8005 1.1154 2.2116 3.3897 2.2116 4.1296 4.1296 2.0510 2.8527 4.5810 2.8527 2.5368 2.5368 3.1201 4.0212 3.1201 4.5680 4.5680 2.8480 2.5316 4.3777 2.5316
H16 2.2116 3.3897 2.2116 1.1154 2.8005 2.8005 2.8527 4.5810 2.8527 2.0510 4.1296 4.1296 3.1201 4.0212 3.1201 2.5368 2.5368 2.5316 4.3777 2.5316 2.8480 4.5680 4.5680
H17 2.2116 2.2116 3.3897 2.8005 1.1154 2.8005 2.8527 2.8527 4.5810 4.1296 2.0510 4.1296 3.1201 3.1201 4.0212 2.5368 2.5368 2.5316 2.5316 4.3777 4.5680 2.8480 4.5680
H18 3.3897 2.2116 2.2116 2.8005 2.8005 1.1154 4.5810 2.8527 2.8527 4.1296 4.1296 2.0510 4.0212 3.1201 3.1201 2.5368 2.5368 4.3777 2.5316 2.5316 4.5680 4.5680 2.8480
H19 1.9411 4.1046 4.1046 2.6443 2.6443 4.4802 1.0171 5.1477 5.1477 3.1302 3.1302 5.9382 2.8480 4.5680 4.5680 2.5316 2.5316 4.3777 5.0282 5.0282 3.6191 3.6191 6.1952
H20 4.1046 1.9411 4.1046 4.4802 2.6443 2.6443 5.1477 1.0171 5.1477 5.9382 3.1302 3.1302 4.5680 2.8480 4.5680 4.3777 2.5316 2.5316 5.0282 5.0282 6.1952 3.6191 3.6191
H21 4.1046 4.1046 1.9411 2.6443 4.4802 2.6443 5.1477 5.1477 1.0171 3.1302 5.9382 3.1302 4.5680 4.5680 2.8480 2.5316 4.3777 2.5316 5.0282 5.0282 3.6191 6.1952 3.6191
H22 2.6443 4.4802 2.6443 1.9411 4.1046 4.1046 3.1302 5.9382 3.1302 1.0171 5.1477 5.1477 2.5316 4.3777 2.5316 2.8480 4.5680 4.5680 3.6191 6.1952 3.6191 5.0282 5.0282
H23 2.6443 2.6443 4.4802 4.1046 1.9411 4.1046 3.1302 3.1302 5.9382 5.1477 1.0171 5.1477 2.5316 2.5316 4.3777 4.5680 2.8480 4.5680 3.6191 3.6191 6.1952 5.0282 5.0282
H24 4.4802 2.6443 2.6443 4.1046 4.1046 1.9411 5.9382 3.1302 3.1302 5.1477 5.1477 1.0171 4.3777 2.5316 2.5316 4.5680 4.5680 2.8480 6.1952 3.6191 3.6191 5.0282 5.0282
Maximum atom distance is 6.1952Å 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 109.658 C1 C4 O10 112.713
C1 C5 C2 109.658 C1 C5 O11 112.713
C2 C5 O11 112.713 C2 C6 C3 109.658
C2 C6 O12 112.713 C3 C4 O10 112.713
C3 C6 O12 112.713 C4 C1 C5 109.658
C4 C1 O7 112.713 C4 C3 C6 109.658
C4 C3 O9 112.713 C5 C1 O7 112.713
C5 C2 C6 109.658 C5 C2 O8 112.713
C6 C2 O8 112.713 C6 C3 O9 112.713
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.318 C1 C5 H17 108.318
C1 O7 H19 101.750 C2 C5 H17 108.318
C2 C6 H18 108.318 C2 O8 H20 101.750
C3 C4 H16 108.318 C3 C6 H18 108.318
C3 O9 H21 101.750 C4 C1 H13 108.318
C4 C3 H15 108.318 C4 O10 H22 101.750
C5 C1 H13 108.318 C5 C2 H14 108.318
C5 O11 H23 101.750 C6 C2 H14 108.318
C6 C3 H15 108.318 C6 O12 H24 101.750
O7 C1 H13 104.840 O8 C2 H14 104.840
O9 C3 H15 104.840 O10 C4 H16 104.840
O11 C5 H17 104.840 O12 C6 H18 104.840

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