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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

B3PW91/cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2636 0.7295 0.2429   -1.2636 0.7295 0.2429
C2 0.0000 -1.4591 0.2429   0.0000 -1.4591 0.2429
C3 1.2636 0.7295 0.2429   1.2636 0.7295 0.2429
C4 0.0000 1.4591 -0.2429   0.0000 1.4591 -0.2429
C5 -1.2636 -0.7295 -0.2429   -1.2636 -0.7295 -0.2429
C6 1.2636 -0.7295 -0.2429   1.2636 -0.7295 -0.2429
O7 -2.4487 1.4138 -0.0767   -2.4487 1.4138 -0.0767
O8 0.0000 -2.8275 -0.0767   0.0000 -2.8275 -0.0767
O9 2.4487 1.4138 -0.0767   2.4487 1.4138 -0.0767
O10 0.0000 2.8275 0.0767   0.0000 2.8275 0.0767
O11 -2.4487 -1.4138 0.0767   -2.4487 -1.4138 0.0767
O12 2.4487 -1.4138 0.0767   2.4487 -1.4138 0.0767
H13 -1.2468 0.7199 1.3516   -1.2468 0.7199 1.3516
H14 0.0000 -1.4397 1.3516   0.0000 -1.4397 1.3516
H15 1.2468 0.7199 1.3516   1.2468 0.7199 1.3516
H16 0.0000 1.4397 -1.3516   0.0000 1.4397 -1.3516
H17 -1.2468 -0.7199 -1.3516   -1.2468 -0.7199 -1.3516
H18 1.2468 -0.7199 -1.3516   1.2468 -0.7199 -1.3516
H19 -2.5185 1.4541 -1.0409   -2.5185 1.4541 -1.0409
H20 0.0000 -2.9082 -1.0409   0.0000 -2.9082 -1.0409
H21 2.5185 1.4541 -1.0409   2.5185 1.4541 -1.0409
H22 0.0000 2.9082 1.0409   0.0000 2.9082 1.0409
H23 -2.5185 -1.4541 1.0409   -2.5185 -1.4541 1.0409
H24 2.5185 -1.4541 1.0409   2.5185 -1.4541 1.0409
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 2.5272 2.5272 1.5378 1.5378 2.9583 1.4053 3.7883 3.7883 2.4547 2.4547 4.2898 1.1089 2.7444 2.7444 2.1548 2.1548 3.3084 1.9359 4.0592 4.0592 2.6419 2.6419 4.4395
C2 2.5272 2.5272 2.9583 1.5378 1.5378 3.7883 1.4053 3.7883 4.2898 2.4547 2.4547 2.7444 1.1089 2.7444 3.3084 2.1548 2.1548 4.0592 1.9359 4.0592 4.4395 2.6419 2.6419
C3 2.5272 2.5272 1.5378 2.9583 1.5378 3.7883 3.7883 1.4053 2.4547 4.2898 2.4547 2.7444 2.7444 1.1089 2.1548 3.3084 2.1548 4.0592 4.0592 1.9359 2.6419 4.4395 2.6419
C4 1.5378 2.9583 1.5378 2.5272 2.5272 2.4547 4.2898 2.4547 1.4053 3.7883 3.7883 2.1548 3.3084 2.1548 1.1089 2.7444 2.7444 2.6419 4.4395 2.6419 1.9359 4.0592 4.0592
C5 1.5378 1.5378 2.9583 2.5272 2.5272 2.4547 2.4547 4.2898 3.7883 1.4053 3.7883 2.1548 2.1548 3.3084 2.7444 1.1089 2.7444 2.6419 2.6419 4.4395 4.0592 1.9359 4.0592
C6 2.9583 1.5378 1.5378 2.5272 2.5272 4.2898 2.4547 2.4547 3.7883 3.7883 1.4053 3.3084 2.1548 2.1548 2.7444 2.7444 1.1089 4.4395 2.6419 2.6419 4.0592 4.0592 1.9359
O7 1.4053 3.7883 3.7883 2.4547 2.4547 4.2898 4.8974 4.8974 2.8317 2.8317 5.6571 1.9915 4.0222 4.0222 2.7608 2.7608 4.4536 0.9675 5.0601 5.0601 3.0787 3.0787 5.8435
O8 3.7883 1.4053 3.7883 4.2898 2.4547 2.4547 4.8974 4.8974 5.6571 2.8317 2.8317 4.0222 1.9915 4.0222 4.4536 2.7608 2.7608 5.0601 0.9675 5.0601 5.8435 3.0787 3.0787
O9 3.7883 3.7883 1.4053 2.4547 4.2898 2.4547 4.8974 4.8974 2.8317 5.6571 2.8317 4.0222 4.0222 1.9915 2.7608 4.4536 2.7608 5.0601 5.0601 0.9675 3.0787 5.8435 3.0787
O10 2.4547 4.2898 2.4547 1.4053 3.7883 3.7883 2.8317 5.6571 2.8317 4.8974 4.8974 2.7608 4.4536 2.7608 1.9915 4.0222 4.0222 3.0787 5.8435 3.0787 0.9675 5.0601 5.0601
O11 2.4547 2.4547 4.2898 3.7883 1.4053 3.7883 2.8317 2.8317 5.6571 4.8974 4.8974 2.7608 2.7608 4.4536 4.0222 1.9915 4.0222 3.0787 3.0787 5.8435 5.0601 0.9675 5.0601
O12 4.2898 2.4547 2.4547 3.7883 3.7883 1.4053 5.6571 2.8317 2.8317 4.8974 4.8974 4.4536 2.7608 2.7608 4.0222 4.0222 1.9915 5.8435 3.0787 3.0787 5.0601 5.0601 0.9675
H13 1.1089 2.7444 2.7444 2.1548 2.1548 3.3084 1.9915 4.0222 4.0222 2.7608 2.7608 4.4536 2.4937 2.4937 3.0626 3.0626 3.9494 2.8071 4.5212 4.5212 2.5377 2.5377 4.3590
H14 2.7444 1.1089 2.7444 3.3084 2.1548 2.1548 4.0222 1.9915 4.0222 4.4536 2.7608 2.7608 2.4937 2.4937 3.9494 3.0626 3.0626 4.5212 2.8071 4.5212 4.3590 2.5377 2.5377
H15 2.7444 2.7444 1.1089 2.1548 3.3084 2.1548 4.0222 4.0222 1.9915 2.7608 4.4536 2.7608 2.4937 2.4937 3.0626 3.9494 3.0626 4.5212 4.5212 2.8071 2.5377 4.3590 2.5377
H16 2.1548 3.3084 2.1548 1.1089 2.7444 2.7444 2.7608 4.4536 2.7608 1.9915 4.0222 4.0222 3.0626 3.9494 3.0626 2.4937 2.4937 2.5377 4.3590 2.5377 2.8071 4.5212 4.5212
H17 2.1548 2.1548 3.3084 2.7444 1.1089 2.7444 2.7608 2.7608 4.4536 4.0222 1.9915 4.0222 3.0626 3.0626 3.9494 2.4937 2.4937 2.5377 2.5377 4.3590 4.5212 2.8071 4.5212
H18 3.3084 2.1548 2.1548 2.7444 2.7444 1.1089 4.4536 2.7608 2.7608 4.0222 4.0222 1.9915 3.9494 3.0626 3.0626 2.4937 2.4937 4.3590 2.5377 2.5377 4.5212 4.5212 2.8071
H19 1.9359 4.0592 4.0592 2.6419 2.6419 4.4395 0.9675 5.0601 5.0601 3.0787 3.0787 5.8435 2.8071 4.5212 4.5212 2.5377 2.5377 4.3590 5.0371 5.0371 3.5765 3.5765 6.1776
H20 4.0592 1.9359 4.0592 4.4395 2.6419 2.6419 5.0601 0.9675 5.0601 5.8435 3.0787 3.0787 4.5212 2.8071 4.5212 4.3590 2.5377 2.5377 5.0371 5.0371 6.1776 3.5765 3.5765
H21 4.0592 4.0592 1.9359 2.6419 4.4395 2.6419 5.0601 5.0601 0.9675 3.0787 5.8435 3.0787 4.5212 4.5212 2.8071 2.5377 4.3590 2.5377 5.0371 5.0371 3.5765 6.1776 3.5765
H22 2.6419 4.4395 2.6419 1.9359 4.0592 4.0592 3.0787 5.8435 3.0787 0.9675 5.0601 5.0601 2.5377 4.3590 2.5377 2.8071 4.5212 4.5212 3.5765 6.1776 3.5765 5.0371 5.0371
H23 2.6419 2.6419 4.4395 4.0592 1.9359 4.0592 3.0787 3.0787 5.8435 5.0601 0.9675 5.0601 2.5377 2.5377 4.3590 4.5212 2.8071 4.5212 3.5765 3.5765 6.1776 5.0371 5.0371
H24 4.4395 2.6419 2.6419 4.0592 4.0592 1.9359 5.8435 3.0787 3.0787 5.0601 5.0601 0.9675 4.3590 2.5377 2.5377 4.5212 4.5212 2.8071 6.1776 3.5765 3.5765 5.0371 5.0371
Maximum atom distance is 6.1776Å 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 110.508 C1 C4 O10 112.962
C1 C5 C2 110.508 C1 C5 O11 112.962
C2 C5 O11 112.962 C2 C6 C3 110.508
C2 C6 O12 112.962 C3 C4 O10 112.962
C3 C6 O12 112.962 C4 C1 C5 110.508
C4 C1 O7 112.962 C4 C3 C6 110.508
C4 C3 O9 112.962 C5 C1 O7 112.962
C5 C2 C6 110.508 C5 C2 O8 112.962
C6 C2 O8 112.962 C6 C3 O9 112.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 107.911 C1 C5 H17 107.911
C1 O7 H19 107.928 C2 C5 H17 107.911
C2 C6 H18 107.911 C2 O8 H20 107.928
C3 C4 H16 107.911 C3 C6 H18 107.911
C3 O9 H21 107.928 C4 C1 H13 107.911
C4 C3 H15 107.911 C4 O10 H22 107.928
C5 C1 H13 107.911 C5 C2 H14 107.911
C5 O11 H23 107.928 C6 C2 H14 107.911
C6 C3 H15 107.911 C6 O12 H24 107.928
O7 C1 H13 104.146 O8 C2 H14 104.146
O9 C3 H15 104.146 O10 C4 H16 104.146
O11 C5 H17 104.146 O12 C6 H18 104.146

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