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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

TPSSh/cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2656 0.7307 0.2469   -1.2656 0.7307 0.2469
C2 0.0000 -1.4614 0.2469   0.0000 -1.4614 0.2469
C3 1.2656 0.7307 0.2469   1.2656 0.7307 0.2469
C4 0.0000 1.4614 -0.2469   0.0000 1.4614 -0.2469
C5 -1.2656 -0.7307 -0.2469   -1.2656 -0.7307 -0.2469
C6 1.2656 -0.7307 -0.2469   1.2656 -0.7307 -0.2469
O7 -2.4597 1.4201 -0.0707   -2.4597 1.4201 -0.0707
O8 0.0000 -2.8402 -0.0707   0.0000 -2.8402 -0.0707
O9 2.4597 1.4201 -0.0707   2.4597 1.4201 -0.0707
O10 0.0000 2.8402 0.0707   0.0000 2.8402 0.0707
O11 -2.4597 -1.4201 0.0707   -2.4597 -1.4201 0.0707
O12 2.4597 -1.4201 0.0707   2.4597 -1.4201 0.0707
H13 -1.2498 0.7216 1.3547   -1.2498 0.7216 1.3547
H14 0.0000 -1.4432 1.3547   0.0000 -1.4432 1.3547
H15 1.2498 0.7216 1.3547   1.2498 0.7216 1.3547
H16 0.0000 1.4432 -1.3547   0.0000 1.4432 -1.3547
H17 -1.2498 -0.7216 -1.3547   -1.2498 -0.7216 -1.3547
H18 1.2498 -0.7216 -1.3547   1.2498 -0.7216 -1.3547
H19 -2.5267 1.4588 -1.0402   -2.5267 1.4588 -1.0402
H20 0.0000 -2.9176 -1.0402   0.0000 -2.9176 -1.0402
H21 2.5267 1.4588 -1.0402   2.5267 1.4588 -1.0402
H22 0.0000 2.9176 1.0402   0.0000 2.9176 1.0402
H23 -2.5267 -1.4588 1.0402   -2.5267 -1.4588 1.0402
H24 2.5267 -1.4588 1.0402   2.5267 -1.4588 1.0402
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 2.5312 2.5312 1.5426 1.5426 2.9642 1.4149 3.8018 3.8018 2.4663 2.4663 4.3052 1.1079 2.7486 2.7486 2.1620 2.1620 3.3169 1.9435 4.0704 4.0704 2.6483 2.6483 4.4502
C2 2.5312 2.5312 2.9642 1.5426 1.5426 3.8018 1.4149 3.8018 4.3052 2.4663 2.4663 2.7486 1.1079 2.7486 3.3169 2.1620 2.1620 4.0704 1.9435 4.0704 4.4502 2.6483 2.6483
C3 2.5312 2.5312 1.5426 2.9642 1.5426 3.8018 3.8018 1.4149 2.4663 4.3052 2.4663 2.7486 2.7486 1.1079 2.1620 3.3169 2.1620 4.0704 4.0704 1.9435 2.6483 4.4502 2.6483
C4 1.5426 2.9642 1.5426 2.5312 2.5312 2.4663 4.3052 2.4663 1.4149 3.8018 3.8018 2.1620 3.3169 2.1620 1.1079 2.7486 2.7486 2.6483 4.4502 2.6483 1.9435 4.0704 4.0704
C5 1.5426 1.5426 2.9642 2.5312 2.5312 2.4663 2.4663 4.3052 3.8018 1.4149 3.8018 2.1620 2.1620 3.3169 2.7486 1.1079 2.7486 2.6483 2.6483 4.4502 4.0704 1.9435 4.0704
C6 2.9642 1.5426 1.5426 2.5312 2.5312 4.3052 2.4663 2.4663 3.8018 3.8018 1.4149 3.3169 2.1620 2.1620 2.7486 2.7486 1.1079 4.4502 2.6483 2.6483 4.0704 4.0704 1.9435
O7 1.4149 3.8018 3.8018 2.4663 2.4663 4.3052 4.9193 4.9193 2.8437 2.8437 5.6821 1.9958 4.0348 4.0348 2.7747 2.7747 4.4717 0.9726 5.0799 5.0799 3.0865 3.0865 5.8639
O8 3.8018 1.4149 3.8018 4.3052 2.4663 2.4663 4.9193 4.9193 5.6821 2.8437 2.8437 4.0348 1.9958 4.0348 4.4717 2.7747 2.7747 5.0799 0.9726 5.0799 5.8639 3.0865 3.0865
O9 3.8018 3.8018 1.4149 2.4663 4.3052 2.4663 4.9193 4.9193 2.8437 5.6821 2.8437 4.0348 4.0348 1.9958 2.7747 4.4717 2.7747 5.0799 5.0799 0.9726 3.0865 5.8639 3.0865
O10 2.4663 4.3052 2.4663 1.4149 3.8018 3.8018 2.8437 5.6821 2.8437 4.9193 4.9193 2.7747 4.4717 2.7747 1.9958 4.0348 4.0348 3.0865 5.8639 3.0865 0.9726 5.0799 5.0799
O11 2.4663 2.4663 4.3052 3.8018 1.4149 3.8018 2.8437 2.8437 5.6821 4.9193 4.9193 2.7747 2.7747 4.4717 4.0348 1.9958 4.0348 3.0865 3.0865 5.8639 5.0799 0.9726 5.0799
O12 4.3052 2.4663 2.4663 3.8018 3.8018 1.4149 5.6821 2.8437 2.8437 4.9193 4.9193 4.4717 2.7747 2.7747 4.0348 4.0348 1.9958 5.8639 3.0865 3.0865 5.0799 5.0799 0.9726
H13 1.1079 2.7486 2.7486 2.1620 2.1620 3.3169 1.9958 4.0348 4.0348 2.7747 2.7747 4.4717 2.4997 2.4997 3.0697 3.0697 3.9588 2.8123 4.5322 4.5322 2.5462 2.5462 4.3721
H14 2.7486 1.1079 2.7486 3.3169 2.1620 2.1620 4.0348 1.9958 4.0348 4.4717 2.7747 2.7747 2.4997 2.4997 3.9588 3.0697 3.0697 4.5322 2.8123 4.5322 4.3721 2.5462 2.5462
H15 2.7486 2.7486 1.1079 2.1620 3.3169 2.1620 4.0348 4.0348 1.9958 2.7747 4.4717 2.7747 2.4997 2.4997 3.0697 3.9588 3.0697 4.5322 4.5322 2.8123 2.5462 4.3721 2.5462
H16 2.1620 3.3169 2.1620 1.1079 2.7486 2.7486 2.7747 4.4717 2.7747 1.9958 4.0348 4.0348 3.0697 3.9588 3.0697 2.4997 2.4997 2.5462 4.3721 2.5462 2.8123 4.5322 4.5322
H17 2.1620 2.1620 3.3169 2.7486 1.1079 2.7486 2.7747 2.7747 4.4717 4.0348 1.9958 4.0348 3.0697 3.0697 3.9588 2.4997 2.4997 2.5462 2.5462 4.3721 4.5322 2.8123 4.5322
H18 3.3169 2.1620 2.1620 2.7486 2.7486 1.1079 4.4717 2.7747 2.7747 4.0348 4.0348 1.9958 3.9588 3.0697 3.0697 2.4997 2.4997 4.3721 2.5462 2.5462 4.5322 4.5322 2.8123
H19 1.9435 4.0704 4.0704 2.6483 2.6483 4.4502 0.9726 5.0799 5.0799 3.0865 3.0865 5.8639 2.8123 4.5322 4.5322 2.5462 2.5462 4.3721 5.0534 5.0534 3.5833 3.5833 6.1949
H20 4.0704 1.9435 4.0704 4.4502 2.6483 2.6483 5.0799 0.9726 5.0799 5.8639 3.0865 3.0865 4.5322 2.8123 4.5322 4.3721 2.5462 2.5462 5.0534 5.0534 6.1949 3.5833 3.5833
H21 4.0704 4.0704 1.9435 2.6483 4.4502 2.6483 5.0799 5.0799 0.9726 3.0865 5.8639 3.0865 4.5322 4.5322 2.8123 2.5462 4.3721 2.5462 5.0534 5.0534 3.5833 6.1949 3.5833
H22 2.6483 4.4502 2.6483 1.9435 4.0704 4.0704 3.0865 5.8639 3.0865 0.9726 5.0799 5.0799 2.5462 4.3721 2.5462 2.8123 4.5322 4.5322 3.5833 6.1949 3.5833 5.0534 5.0534
H23 2.6483 2.6483 4.4502 4.0704 1.9435 4.0704 3.0865 3.0865 5.8639 5.0799 0.9726 5.0799 2.5462 2.5462 4.3721 4.5322 2.8123 4.5322 3.5833 3.5833 6.1949 5.0534 5.0534
H24 4.4502 2.6483 2.6483 4.0704 4.0704 1.9435 5.8639 3.0865 3.0865 5.0799 5.0799 0.9726 4.3721 2.5462 2.5462 4.5322 4.5322 2.8123 6.1949 3.5833 3.5833 5.0534 5.0534
Maximum atom distance is 6.1949Å 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 110.260 C1 C4 O10 112.939
C1 C5 C2 110.260 C1 C5 O11 112.939
C2 C5 O11 112.939 C2 C6 C3 110.260
C2 C6 O12 112.939 C3 C4 O10 112.939
C3 C6 O12 112.939 C4 C1 C5 110.260
C4 C1 O7 112.939 C4 C3 C6 110.260
C4 C3 O9 112.939 C5 C1 O7 112.939
C5 C2 C6 110.260 C5 C2 O8 112.939
C6 C2 O8 112.939 C6 C3 O9 112.939
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.198 C1 C5 H17 108.198
C1 O7 H19 107.535 C2 C5 H17 108.198
C2 C6 H18 108.198 C2 O8 H20 107.535
C3 C4 H16 108.198 C3 C6 H18 108.198
C3 O9 H21 107.535 C4 C1 H13 108.198
C4 C3 H15 108.198 C4 O10 H22 107.535
C5 C1 H13 108.198 C5 C2 H14 108.198
C5 O11 H23 107.535 C6 C2 H14 108.198
C6 C3 H15 108.198 C6 O12 H24 107.535
O7 C1 H13 103.912 O8 C2 H14 103.911
O9 C3 H15 103.912 O10 C4 H16 103.911
O11 C5 H17 103.912 O12 C6 H18 103.912

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