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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

HF/Def2TZVPP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2564 0.7254 0.2462   1.0918 -0.9552 -0.2462
C2 0.0000 -1.4507 0.2462   0.2813 1.4232 -0.2462
C3 1.2564 0.7254 0.2462   -1.3732 -0.4679 -0.2462
C4 0.0000 1.4507 -0.2462   -0.2813 -1.4232 0.2462
C5 -1.2564 -0.7254 -0.2462   1.3732 0.4679 0.2462
C6 1.2564 -0.7254 -0.2462   -1.0918 0.9552 0.2462
O7 -2.4312 1.4037 -0.0847   2.1128 -1.8485 0.0847
O8 0.0000 -2.8073 -0.0847   0.5444 2.7540 0.0847
O9 2.4312 1.4037 -0.0847   -2.6573 -0.9055 0.0847
O10 0.0000 2.8073 0.0847   -0.5444 -2.7540 -0.0847
O11 -2.4312 -1.4037 0.0847   2.6573 0.9055 -0.0847
O12 2.4312 -1.4037 0.0847   -2.1128 1.8485 -0.0847
H13 -1.2457 0.7192 1.3338   1.0826 -0.9472 -1.3338
H14 0.0000 -1.4385 1.3338   0.2790 1.4112 -1.3338
H15 1.2457 0.7192 1.3338   -1.3616 -0.4640 -1.3338
H16 0.0000 1.4385 -1.3338   -0.2790 -1.4112 1.3338
H17 -1.2457 -0.7192 -1.3338   1.3616 0.4640 1.3338
H18 1.2457 -0.7192 -1.3338   -1.0826 0.9472 1.3338
H19 -2.5317 1.4617 -1.0187   2.2002 -1.9249 1.0187
H20 0.0000 -2.9234 -1.0187   0.5669 2.8679 1.0187
H21 2.5317 1.4617 -1.0187   -2.7671 -0.9430 1.0187
H22 0.0000 2.9234 1.0187   -0.5669 -2.8679 -1.0187
H23 -2.5317 -1.4617 1.0187   2.7671 0.9430 -1.0187
H24 2.5317 -1.4617 1.0187   -2.2002 1.9249 -1.0187
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 2.5127 2.5127 1.5320 1.5320 2.9429 1.3964 3.7640 3.7640 2.4370 2.4370 4.2611 1.0877 2.7283 2.7283 2.1408 2.1408 3.2930 1.9413 4.0610 4.0610 2.6470 2.6470 4.4418
C2 2.5127 2.5127 2.9429 1.5320 1.5320 3.7640 1.3964 3.7640 4.2611 2.4370 2.4370 2.7283 1.0877 2.7283 3.2930 2.1408 2.1408 4.0610 1.9413 4.0610 4.4418 2.6470 2.6470
C3 2.5127 2.5127 1.5320 2.9429 1.5320 3.7640 3.7640 1.3964 2.4370 4.2611 2.4370 2.7283 2.7283 1.0877 2.1408 3.2930 2.1408 4.0610 4.0610 1.9413 2.6470 4.4418 2.6470
C4 1.5320 2.9429 1.5320 2.5127 2.5127 2.4370 4.2611 2.4370 1.3964 3.7640 3.7640 2.1408 3.2930 2.1408 1.0877 2.7283 2.7283 2.6470 4.4418 2.6470 1.9413 4.0610 4.0610
C5 1.5320 1.5320 2.9429 2.5127 2.5127 2.4370 2.4370 4.2611 3.7640 1.3964 3.7640 2.1408 2.1408 3.2930 2.7283 1.0877 2.7283 2.6470 2.6470 4.4418 4.0610 1.9413 4.0610
C6 2.9429 1.5320 1.5320 2.5127 2.5127 4.2611 2.4370 2.4370 3.7640 3.7640 1.3964 3.2930 2.1408 2.1408 2.7283 2.7283 1.0877 4.4418 2.6470 2.6470 4.0610 4.0610 1.9413
O7 1.3964 3.7640 3.7640 2.4370 2.4370 4.2611 4.8624 4.8624 2.8124 2.8124 5.6172 1.9713 4.0001 4.0001 2.7335 2.7335 4.4257 0.9411 5.0504 5.0504 3.0721 3.0721 5.8360
O8 3.7640 1.3964 3.7640 4.2611 2.4370 2.4370 4.8624 4.8624 5.6172 2.8124 2.8124 4.0001 1.9713 4.0001 4.4257 2.7335 2.7335 5.0504 0.9411 5.0504 5.8360 3.0721 3.0721
O9 3.7640 3.7640 1.3964 2.4370 4.2611 2.4370 4.8624 4.8624 2.8124 5.6172 2.8124 4.0001 4.0001 1.9713 2.7335 4.4257 2.7335 5.0504 5.0504 0.9411 3.0721 5.8360 3.0721
O10 2.4370 4.2611 2.4370 1.3964 3.7640 3.7640 2.8124 5.6172 2.8124 4.8624 4.8624 2.7335 4.4257 2.7335 1.9713 4.0001 4.0001 3.0721 5.8360 3.0721 0.9411 5.0504 5.0504
O11 2.4370 2.4370 4.2611 3.7640 1.3964 3.7640 2.8124 2.8124 5.6172 4.8624 4.8624 2.7335 2.7335 4.4257 4.0001 1.9713 4.0001 3.0721 3.0721 5.8360 5.0504 0.9411 5.0504
O12 4.2611 2.4370 2.4370 3.7640 3.7640 1.3964 5.6172 2.8124 2.8124 4.8624 4.8624 4.4257 2.7335 2.7335 4.0001 4.0001 1.9713 5.8360 3.0721 3.0721 5.0504 5.0504 0.9411
H13 1.0877 2.7283 2.7283 2.1408 2.1408 3.2930 1.9713 4.0001 4.0001 2.7335 2.7335 4.4257 2.4915 2.4915 3.0307 3.0307 3.9233 2.7819 4.5116 4.5116 2.5514 2.5514 4.3732
H14 2.7283 1.0877 2.7283 3.2930 2.1408 2.1408 4.0001 1.9713 4.0001 4.4257 2.7335 2.7335 2.4915 2.4915 3.9233 3.0307 3.0307 4.5116 2.7819 4.5116 4.3732 2.5514 2.5514
H15 2.7283 2.7283 1.0877 2.1408 3.2930 2.1408 4.0001 4.0001 1.9713 2.7335 4.4257 2.7335 2.4915 2.4915 3.0307 3.9233 3.0307 4.5116 4.5116 2.7819 2.5514 4.3732 2.5514
H16 2.1408 3.2930 2.1408 1.0877 2.7283 2.7283 2.7335 4.4257 2.7335 1.9713 4.0001 4.0001 3.0307 3.9233 3.0307 2.4915 2.4915 2.5514 4.3732 2.5514 2.7819 4.5116 4.5116
H17 2.1408 2.1408 3.2930 2.7283 1.0877 2.7283 2.7335 2.7335 4.4257 4.0001 1.9713 4.0001 3.0307 3.0307 3.9233 2.4915 2.4915 2.5514 2.5514 4.3732 4.5116 2.7819 4.5116
H18 3.2930 2.1408 2.1408 2.7283 2.7283 1.0877 4.4257 2.7335 2.7335 4.0001 4.0001 1.9713 3.9233 3.0307 3.0307 2.4915 2.4915 4.3732 2.5514 2.5514 4.5116 4.5116 2.7819
H19 1.9413 4.0610 4.0610 2.6470 2.6470 4.4418 0.9411 5.0504 5.0504 3.0721 3.0721 5.8360 2.7819 4.5116 4.5116 2.5514 2.5514 4.3732 5.0635 5.0635 3.5633 3.5633 6.1916
H20 4.0610 1.9413 4.0610 4.4418 2.6470 2.6470 5.0504 0.9411 5.0504 5.8360 3.0721 3.0721 4.5116 2.7819 4.5116 4.3732 2.5514 2.5514 5.0635 5.0635 6.1916 3.5633 3.5633
H21 4.0610 4.0610 1.9413 2.6470 4.4418 2.6470 5.0504 5.0504 0.9411 3.0721 5.8360 3.0721 4.5116 4.5116 2.7819 2.5514 4.3732 2.5514 5.0635 5.0635 3.5633 6.1916 3.5633
H22 2.6470 4.4418 2.6470 1.9413 4.0610 4.0610 3.0721 5.8360 3.0721 0.9411 5.0504 5.0504 2.5514 4.3732 2.5514 2.7819 4.5116 4.5116 3.5633 6.1916 3.5633 5.0635 5.0635
H23 2.6470 2.6470 4.4418 4.0610 1.9413 4.0610 3.0721 3.0721 5.8360 5.0504 0.9411 5.0504 2.5514 2.5514 4.3732 4.5116 2.7819 4.5116 3.5633 3.5633 6.1916 5.0635 5.0635
H24 4.4418 2.6470 2.6470 4.0610 4.0610 1.9413 5.8360 3.0721 3.0721 5.0504 5.0504 0.9411 4.3732 2.5514 2.5514 4.5116 4.5116 2.7819 6.1916 3.5633 3.5633 5.0635 5.0635
Maximum atom distance is 6.1916Å 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 110.187 C1 C4 O10 112.572
C1 C5 C2 110.187 C1 C5 O11 112.572
C2 C5 O11 112.572 C2 C6 C3 110.187
C2 C6 O12 112.572 C3 C4 O10 112.572
C3 C6 O12 112.572 C4 C1 C5 110.187
C4 C1 O7 112.572 C4 C3 C6 110.187
C4 C3 O9 112.572 C5 C1 O7 112.572
C5 C2 C6 110.187 C5 C2 O8 112.572
C6 C2 O8 112.572 C6 C3 O9 112.572
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.421 C1 C5 H17 108.421
C1 O7 H19 110.791 C2 C5 H17 108.421
C2 C6 H18 108.421 C2 O8 H20 110.791
C3 C4 H16 108.421 C3 C6 H18 108.421
C3 O9 H21 110.791 C4 C1 H13 108.421
C4 C3 H15 108.421 C4 O10 H22 110.791
C5 C1 H13 108.421 C5 C2 H14 108.421
C5 O11 H23 110.791 C6 C2 H14 108.421
C6 C3 H15 108.421 C6 O12 H24 110.791
O7 C1 H13 104.353 O8 C2 H14 104.353
O9 C3 H15 104.353 O10 C4 H16 104.353
O11 C5 H17 104.353 O12 C6 H18 104.353

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