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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

B2PLYP/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2644 0.7300 0.2450   0.7300 -1.2644 0.2450
C2 0.0000 -1.4600 0.2450   -1.4600 0.0000 0.2450
C3 1.2644 0.7300 0.2450   0.7300 1.2644 0.2450
C4 0.0000 1.4600 -0.2450   1.4600 -0.0000 -0.2450
C5 -1.2644 -0.7300 -0.2450   -0.7300 -1.2644 -0.2450
C6 1.2644 -0.7300 -0.2450   -0.7300 1.2644 -0.2450
O7 -2.4546 1.4172 -0.0791   1.4172 -2.4546 -0.0791
O8 0.0000 -2.8343 -0.0791   -2.8343 -0.0000 -0.0791
O9 2.4546 1.4172 -0.0791   1.4172 2.4546 -0.0791
O10 0.0000 2.8343 0.0791   2.8343 0.0000 0.0791
O11 -2.4546 -1.4172 0.0791   -1.4172 -2.4546 0.0791
O12 2.4546 -1.4172 0.0791   -1.4172 2.4546 0.0791
H13 -1.2518 0.7227 1.3452   0.7227 -1.2518 1.3452
H14 0.0000 -1.4454 1.3452   -1.4454 0.0000 1.3452
H15 1.2518 0.7227 1.3452   0.7227 1.2518 1.3452
H16 0.0000 1.4454 -1.3452   1.4454 -0.0000 -1.3452
H17 -1.2518 -0.7227 -1.3452   -0.7227 -1.2518 -1.3452
H18 1.2518 -0.7227 -1.3452   -0.7227 1.2518 -1.3452
H19 -2.5271 1.4590 -1.0459   1.4590 -2.5271 -1.0459
H20 0.0000 -2.9180 -1.0459   -2.9180 -0.0000 -1.0459
H21 2.5271 1.4590 -1.0459   1.4590 2.5271 -1.0459
H22 0.0000 2.9180 1.0459   2.9180 0.0000 1.0459
H23 -2.5271 -1.4590 1.0459   -1.4590 -2.5271 1.0459
H24 2.5271 -1.4590 1.0459   -1.4590 2.5271 1.0459
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 2.5289 2.5289 1.5401 1.5401 2.9609 1.4120 3.7958 3.7958 2.4606 2.4606 4.2976 1.1003 2.7462 2.7462 2.1540 2.1540 3.3122 1.9473 4.0710 4.0710 2.6509 2.6509 4.4507
C2 2.5289 2.5289 2.9609 1.5401 1.5401 3.7958 1.4120 3.7958 4.2976 2.4606 2.4606 2.7462 1.1003 2.7462 3.3122 2.1540 2.1540 4.0710 1.9473 4.0710 4.4507 2.6509 2.6509
C3 2.5289 2.5289 1.5401 2.9609 1.5401 3.7958 3.7958 1.4120 2.4606 4.2976 2.4606 2.7462 2.7462 1.1003 2.1540 3.3122 2.1540 4.0710 4.0710 1.9473 2.6509 4.4507 2.6509
C4 1.5401 2.9609 1.5401 2.5289 2.5289 2.4606 4.2976 2.4606 1.4120 3.7958 3.7958 2.1540 3.3122 2.1540 1.1003 2.7462 2.7462 2.6509 4.4507 2.6509 1.9473 4.0710 4.0710
C5 1.5401 1.5401 2.9609 2.5289 2.5289 2.4606 2.4606 4.2976 3.7958 1.4120 3.7958 2.1540 2.1540 3.3122 2.7462 1.1003 2.7462 2.6509 2.6509 4.4507 4.0710 1.9473 4.0710
C6 2.9609 1.5401 1.5401 2.5289 2.5289 4.2976 2.4606 2.4606 3.7958 3.7958 1.4120 3.3122 2.1540 2.1540 2.7462 2.7462 1.1003 4.4507 2.6509 2.6509 4.0710 4.0710 1.9473
O7 1.4120 3.7958 3.7958 2.4606 2.4606 4.2976 4.9092 4.9092 2.8387 2.8387 5.6708 1.9894 4.0309 4.0309 2.7621 2.7621 4.4631 0.9704 5.0748 5.0748 3.0892 3.0892 5.8613
O8 3.7958 1.4120 3.7958 4.2976 2.4606 2.4606 4.9092 4.9092 5.6708 2.8387 2.8387 4.0309 1.9894 4.0309 4.4631 2.7621 2.7621 5.0748 0.9704 5.0748 5.8613 3.0892 3.0892
O9 3.7958 3.7958 1.4120 2.4606 4.2976 2.4606 4.9092 4.9092 2.8387 5.6708 2.8387 4.0309 4.0309 1.9894 2.7621 4.4631 2.7621 5.0748 5.0748 0.9704 3.0892 5.8613 3.0892
O10 2.4606 4.2976 2.4606 1.4120 3.7958 3.7958 2.8387 5.6708 2.8387 4.9092 4.9092 2.7621 4.4631 2.7621 1.9894 4.0309 4.0309 3.0892 5.8613 3.0892 0.9704 5.0748 5.0748
O11 2.4606 2.4606 4.2976 3.7958 1.4120 3.7958 2.8387 2.8387 5.6708 4.9092 4.9092 2.7621 2.7621 4.4631 4.0309 1.9894 4.0309 3.0892 3.0892 5.8613 5.0748 0.9704 5.0748
O12 4.2976 2.4606 2.4606 3.7958 3.7958 1.4120 5.6708 2.8387 2.8387 4.9092 4.9092 4.4631 2.7621 2.7621 4.0309 4.0309 1.9894 5.8613 3.0892 3.0892 5.0748 5.0748 0.9704
H13 1.1003 2.7462 2.7462 2.1540 2.1540 3.3122 1.9894 4.0309 4.0309 2.7621 2.7621 4.4631 2.5036 2.5036 3.0541 3.0541 3.9491 2.8081 4.5320 4.5320 2.5448 2.5448 4.3737
H14 2.7462 1.1003 2.7462 3.3122 2.1540 2.1540 4.0309 1.9894 4.0309 4.4631 2.7621 2.7621 2.5036 2.5036 3.9491 3.0541 3.0541 4.5320 2.8081 4.5320 4.3737 2.5448 2.5448
H15 2.7462 2.7462 1.1003 2.1540 3.3122 2.1540 4.0309 4.0309 1.9894 2.7621 4.4631 2.7621 2.5036 2.5036 3.0541 3.9491 3.0541 4.5320 4.5320 2.8081 2.5448 4.3737 2.5448
H16 2.1540 3.3122 2.1540 1.1003 2.7462 2.7462 2.7621 4.4631 2.7621 1.9894 4.0309 4.0309 3.0541 3.9491 3.0541 2.5036 2.5036 2.5448 4.3737 2.5448 2.8081 4.5320 4.5320
H17 2.1540 2.1540 3.3122 2.7462 1.1003 2.7462 2.7621 2.7621 4.4631 4.0309 1.9894 4.0309 3.0541 3.0541 3.9491 2.5036 2.5036 2.5448 2.5448 4.3737 4.5320 2.8081 4.5320
H18 3.3122 2.1540 2.1540 2.7462 2.7462 1.1003 4.4631 2.7621 2.7621 4.0309 4.0309 1.9894 3.9491 3.0541 3.0541 2.5036 2.5036 4.3737 2.5448 2.5448 4.5320 4.5320 2.8081
H19 1.9473 4.0710 4.0710 2.6509 2.6509 4.4507 0.9704 5.0748 5.0748 3.0892 3.0892 5.8613 2.8081 4.5320 4.5320 2.5448 2.5448 4.3737 5.0541 5.0541 3.5903 3.5903 6.1995
H20 4.0710 1.9473 4.0710 4.4507 2.6509 2.6509 5.0748 0.9704 5.0748 5.8613 3.0892 3.0892 4.5320 2.8081 4.5320 4.3737 2.5448 2.5448 5.0541 5.0541 6.1995 3.5903 3.5903
H21 4.0710 4.0710 1.9473 2.6509 4.4507 2.6509 5.0748 5.0748 0.9704 3.0892 5.8613 3.0892 4.5320 4.5320 2.8081 2.5448 4.3737 2.5448 5.0541 5.0541 3.5903 6.1995 3.5903
H22 2.6509 4.4507 2.6509 1.9473 4.0710 4.0710 3.0892 5.8613 3.0892 0.9704 5.0748 5.0748 2.5448 4.3737 2.5448 2.8081 4.5320 4.5320 3.5903 6.1995 3.5903 5.0541 5.0541
H23 2.6509 2.6509 4.4507 4.0710 1.9473 4.0710 3.0892 3.0892 5.8613 5.0748 0.9704 5.0748 2.5448 2.5448 4.3737 4.5320 2.8081 4.5320 3.5903 3.5903 6.1995 5.0541 5.0541
H24 4.4507 2.6509 2.6509 4.0710 4.0710 1.9473 5.8613 3.0892 3.0892 5.0748 5.0748 0.9704 4.3737 2.5448 2.5448 4.5320 4.5320 2.8081 6.1995 3.5903 3.5903 5.0541 5.0541
Maximum atom distance is 6.1995Å between atoms H20 and H22.
picture of Inositol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 110.372 C1 C4 O10 112.850
C1 C5 C2 110.372 C1 C5 O11 112.850
C2 C5 O11 112.850 C2 C6 C3 110.372
C2 C6 O12 112.850 C3 C4 O10 112.850
C3 C6 O12 112.850 C4 C1 C5 110.372
C4 C1 O7 112.850 C4 C3 C6 110.372
C4 C3 O9 112.850 C5 C1 O7 112.850
C5 C2 C6 110.372 C5 C2 O8 112.850
C6 C2 O8 112.850 C6 C3 O9 112.850
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.173 C1 C5 H17 108.173
C1 O7 H19 108.216 C2 C5 H17 108.173
C2 C6 H18 108.173 C2 O8 H20 108.216
C3 C4 H16 108.173 C3 C6 H18 108.173
C3 O9 H21 108.216 C4 C1 H13 108.173
C4 C3 H15 108.173 C4 O10 H22 108.216
C5 C1 H13 108.173 C5 C2 H14 108.173
C5 O11 H23 108.216 C6 C2 H14 108.173
C6 C3 H15 108.173 C6 O12 H24 108.216
O7 C1 H13 104.030 O8 C2 H14 104.030
O9 C3 H15 104.030 O10 C4 H16 104.030
O11 C5 H17 104.030 O12 C6 H18 104.030

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