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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

QCISD/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2631 0.7293 0.2437   0.7293 -1.2631 0.2437
C2 0.0000 -1.4585 0.2437   -1.4585 0.0000 0.2437
C3 1.2631 0.7293 0.2437   0.7293 1.2631 0.2437
C4 0.0000 1.4585 -0.2437   1.4585 -0.0000 -0.2437
C5 -1.2631 -0.7293 -0.2437   -0.7293 -1.2631 -0.2437
C6 1.2631 -0.7293 -0.2437   -0.7293 1.2631 -0.2437
O7 -2.4530 1.4163 -0.0914   1.4163 -2.4530 -0.0914
O8 0.0000 -2.8325 -0.0914   -2.8325 -0.0000 -0.0914
O9 2.4530 1.4163 -0.0914   1.4163 2.4530 -0.0914
O10 0.0000 2.8325 0.0914   2.8325 0.0000 0.0914
O11 -2.4530 -1.4163 0.0914   -1.4163 -2.4530 0.0914
O12 2.4530 -1.4163 0.0914   -1.4163 2.4530 0.0914
H13 -1.2567 0.7256 1.3477   0.7256 -1.2567 1.3477
H14 0.0000 -1.4511 1.3477   -1.4511 0.0000 1.3477
H15 1.2567 0.7256 1.3477   0.7256 1.2567 1.3477
H16 0.0000 1.4511 -1.3477   1.4511 -0.0000 -1.3477
H17 -1.2567 -0.7256 -1.3477   -0.7256 -1.2567 -1.3477
H18 1.2567 -0.7256 -1.3477   -0.7256 1.2567 -1.3477
H19 -2.5191 1.4544 -1.0616   1.4544 -2.5191 -1.0616
H20 0.0000 -2.9088 -1.0616   -2.9088 -0.0000 -1.0616
H21 2.5191 1.4544 -1.0616   1.4544 2.5191 -1.0616
H22 0.0000 2.9088 1.0616   2.9088 0.0000 1.0616
H23 -2.5191 -1.4544 1.0616   -1.4544 -2.5191 1.0616
H24 2.5191 -1.4544 1.0616   -1.4544 2.5191 1.0616
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 2.5262 2.5262 1.5378 1.5378 2.9574 1.4143 3.7939 3.7939 2.4581 2.4581 4.2937 1.1041 2.7511 2.7511 2.1562 2.1562 3.3164 1.9512 4.0663 4.0663 2.6486 2.6486 4.4433
C2 2.5262 2.5262 2.9574 1.5378 1.5378 3.7939 1.4143 3.7939 4.2937 2.4581 2.4581 2.7511 1.1041 2.7511 3.3164 2.1562 2.1562 4.0663 1.9512 4.0663 4.4433 2.6486 2.6486
C3 2.5262 2.5262 1.5378 2.9574 1.5378 3.7939 3.7939 1.4143 2.4581 4.2937 2.4581 2.7511 2.7511 1.1041 2.1562 3.3164 2.1562 4.0663 4.0663 1.9512 2.6486 4.4433 2.6486
C4 1.5378 2.9574 1.5378 2.5262 2.5262 2.4581 4.2937 2.4581 1.4143 3.7939 3.7939 2.1562 3.3164 2.1562 1.1041 2.7511 2.7511 2.6486 4.4433 2.6486 1.9512 4.0663 4.0663
C5 1.5378 1.5378 2.9574 2.5262 2.5262 2.4581 2.4581 4.2937 3.7939 1.4143 3.7939 2.1562 2.1562 3.3164 2.7511 1.1041 2.7511 2.6486 2.6486 4.4433 4.0663 1.9512 4.0663
C6 2.9574 1.5378 1.5378 2.5262 2.5262 4.2937 2.4581 2.4581 3.7939 3.7939 1.4143 3.3164 2.1562 2.1562 2.7511 2.7511 1.1041 4.4433 2.6486 2.6486 4.0663 4.0663 1.9512
O7 1.4143 3.7939 3.7939 2.4581 2.4581 4.2937 4.9061 4.9061 2.8384 2.8384 5.6680 1.9948 4.0386 4.0386 2.7563 2.7563 4.4641 0.9732 5.0661 5.0661 3.0943 3.0943 5.8560
O8 3.7939 1.4143 3.7939 4.2937 2.4581 2.4581 4.9061 4.9061 5.6680 2.8384 2.8384 4.0386 1.9948 4.0386 4.4641 2.7563 2.7563 5.0661 0.9732 5.0661 5.8560 3.0943 3.0943
O9 3.7939 3.7939 1.4143 2.4581 4.2937 2.4581 4.9061 4.9061 2.8384 5.6680 2.8384 4.0386 4.0386 1.9948 2.7563 4.4641 2.7563 5.0661 5.0661 0.9732 3.0943 5.8560 3.0943
O10 2.4581 4.2937 2.4581 1.4143 3.7939 3.7939 2.8384 5.6680 2.8384 4.9061 4.9061 2.7563 4.4641 2.7563 1.9948 4.0386 4.0386 3.0943 5.8560 3.0943 0.9732 5.0661 5.0661
O11 2.4581 2.4581 4.2937 3.7939 1.4143 3.7939 2.8384 2.8384 5.6680 4.9061 4.9061 2.7563 2.7563 4.4641 4.0386 1.9948 4.0386 3.0943 3.0943 5.8560 5.0661 0.9732 5.0661
O12 4.2937 2.4581 2.4581 3.7939 3.7939 1.4143 5.6680 2.8384 2.8384 4.9061 4.9061 4.4641 2.7563 2.7563 4.0386 4.0386 1.9948 5.8560 3.0943 3.0943 5.0661 5.0661 0.9732
H13 1.1041 2.7511 2.7511 2.1562 2.1562 3.3164 1.9948 4.0386 4.0386 2.7563 2.7563 4.4641 2.5134 2.5134 3.0613 3.0613 3.9609 2.8160 4.5379 4.5379 2.5353 2.5353 4.3693
H14 2.7511 1.1041 2.7511 3.3164 2.1562 2.1562 4.0386 1.9948 4.0386 4.4641 2.7563 2.7563 2.5134 2.5134 3.9609 3.0613 3.0613 4.5379 2.8160 4.5379 4.3693 2.5353 2.5353
H15 2.7511 2.7511 1.1041 2.1562 3.3164 2.1562 4.0386 4.0386 1.9948 2.7563 4.4641 2.7563 2.5134 2.5134 3.0613 3.9609 3.0613 4.5379 4.5379 2.8160 2.5353 4.3693 2.5353
H16 2.1562 3.3164 2.1562 1.1041 2.7511 2.7511 2.7563 4.4641 2.7563 1.9948 4.0386 4.0386 3.0613 3.9609 3.0613 2.5134 2.5134 2.5353 4.3693 2.5353 2.8160 4.5379 4.5379
H17 2.1562 2.1562 3.3164 2.7511 1.1041 2.7511 2.7563 2.7563 4.4641 4.0386 1.9948 4.0386 3.0613 3.0613 3.9609 2.5134 2.5134 2.5353 2.5353 4.3693 4.5379 2.8160 4.5379
H18 3.3164 2.1562 2.1562 2.7511 2.7511 1.1041 4.4641 2.7563 2.7563 4.0386 4.0386 1.9948 3.9609 3.0613 3.0613 2.5134 2.5134 4.3693 2.5353 2.5353 4.5379 4.5379 2.8160
H19 1.9512 4.0663 4.0663 2.6486 2.6486 4.4433 0.9732 5.0661 5.0661 3.0943 3.0943 5.8560 2.8160 4.5379 4.5379 2.5353 2.5353 4.3693 5.0383 5.0383 3.6012 3.6012 6.1930
H20 4.0663 1.9512 4.0663 4.4433 2.6486 2.6486 5.0661 0.9732 5.0661 5.8560 3.0943 3.0943 4.5379 2.8160 4.5379 4.3693 2.5353 2.5353 5.0383 5.0383 6.1930 3.6012 3.6012
H21 4.0663 4.0663 1.9512 2.6486 4.4433 2.6486 5.0661 5.0661 0.9732 3.0943 5.8560 3.0943 4.5379 4.5379 2.8160 2.5353 4.3693 2.5353 5.0383 5.0383 3.6012 6.1930 3.6012
H22 2.6486 4.4433 2.6486 1.9512 4.0663 4.0663 3.0943 5.8560 3.0943 0.9732 5.0661 5.0661 2.5353 4.3693 2.5353 2.8160 4.5379 4.5379 3.6012 6.1930 3.6012 5.0383 5.0383
H23 2.6486 2.6486 4.4433 4.0663 1.9512 4.0663 3.0943 3.0943 5.8560 5.0661 0.9732 5.0661 2.5353 2.5353 4.3693 4.5379 2.8160 4.5379 3.6012 3.6012 6.1930 5.0383 5.0383
H24 4.4433 2.6486 2.6486 4.0663 4.0663 1.9512 5.8560 3.0943 3.0943 5.0661 5.0661 0.9732 4.3693 2.5353 2.5353 4.5379 4.5379 2.8160 6.1930 3.6012 3.6012 5.0383 5.0383
Maximum atom distance is 6.1930Å 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 110.448 C1 C4 O10 112.684
C1 C5 C2 110.448 C1 C5 O11 112.684
C2 C5 O11 112.684 C2 C6 C3 110.448
C2 C6 O12 112.684 C3 C4 O10 112.684
C3 C6 O12 112.684 C4 C1 C5 110.448
C4 C1 O7 112.684 C4 C3 C6 110.448
C4 C3 O9 112.684 C5 C1 O7 112.684
C5 C2 C6 110.448 C5 C2 O8 112.684
C6 C2 O8 112.684 C6 C3 O9 112.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.285 C1 C5 H17 108.285
C1 O7 H19 108.202 C2 C5 H17 108.285
C2 C6 H18 108.285 C2 O8 H20 108.202
C3 C4 H16 108.285 C3 C6 H18 108.285
C3 O9 H21 108.202 C4 C1 H13 108.285
C4 C3 H15 108.285 C4 O10 H22 108.202
C5 C1 H13 108.285 C5 C2 H14 108.285
C5 O11 H23 108.202 C6 C2 H14 108.285
C6 C3 H15 108.285 C6 O12 H24 108.202
O7 C1 H13 104.087 O8 C2 H14 104.087
O9 C3 H15 104.087 O10 C4 H16 104.087
O11 C5 H17 104.087 O12 C6 H18 104.087

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