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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

CBS-Q


Point group is Ci
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2626 0.7289 0.2424   0.7289 -1.2626 0.2424
C2 0.0000 -1.4579 0.2424   -1.4579 -0.0000 0.2424
C3 1.2626 0.7289 0.2424   0.7289 1.2626 0.2424
C4 0.0000 1.4579 -0.2424   1.4579 0.0000 -0.2424
C5 -1.2626 -0.7289 -0.2424   -0.7289 -1.2626 -0.2424
C6 1.2626 -0.7289 -0.2424   -0.7289 1.2626 -0.2424
O7 -2.4312 1.4037 -0.0940   1.4037 -2.4312 -0.0940
O8 0.0000 -2.8073 -0.0940   -2.8073 0.0000 -0.0940
O9 2.4312 1.4037 -0.0940   1.4037 2.4312 -0.0940
O10 0.0000 2.8073 0.0940   2.8073 -0.0000 0.0940
O11 -2.4312 -1.4037 0.0940   -1.4037 -2.4312 0.0940
O12 2.4312 -1.4037 0.0940   -1.4037 2.4312 0.0940
H13 -1.2595 0.7272 1.3342   0.7272 -1.2595 1.3342
H14 0.0000 -1.4543 1.3342   -1.4543 -0.0000 1.3342
H15 1.2595 0.7272 1.3342   0.7272 1.2595 1.3342
H16 0.0000 1.4543 -1.3342   1.4543 0.0000 -1.3342
H17 -1.2595 -0.7272 -1.3342   -0.7272 -1.2595 -1.3342
H18 1.2595 -0.7272 -1.3342   -0.7272 1.2595 -1.3342
H19 -2.5308 1.4612 -1.0304   1.4612 -2.5308 -1.0304
H20 0.0000 -2.9224 -1.0304   -2.9224 0.0000 -1.0304
H21 2.5308 1.4612 -1.0304   1.4612 2.5308 -1.0304
H22 0.0000 2.9224 1.0304   2.9224 -0.0000 1.0304
H23 -2.5308 -1.4612 1.0304   -1.4612 -2.5308 1.0304
H24 2.5308 -1.4612 1.0304   -1.4612 2.5308 1.0304
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 2.5251 2.5251 1.5364 1.5364 2.9558 1.3907 3.7699 3.7699 2.4363 2.4363 4.2678 1.0918 2.7483 2.7483 2.1461 2.1461 3.3116 1.9402 4.0677 4.0677 2.6507 2.6507 4.4506
C2 2.5251 2.5251 2.9558 1.5364 1.5364 3.7699 1.3907 3.7699 4.2678 2.4363 2.4363 2.7483 1.0918 2.7483 3.3116 2.1461 2.1461 4.0677 1.9402 4.0677 4.4506 2.6507 2.6507
C3 2.5251 2.5251 1.5364 2.9558 1.5364 3.7699 3.7699 1.3907 2.4363 4.2678 2.4363 2.7483 2.7483 1.0918 2.1461 3.3116 2.1461 4.0677 4.0677 1.9402 2.6507 4.4506 2.6507
C4 1.5364 2.9558 1.5364 2.5251 2.5251 2.4363 4.2678 2.4363 1.3907 3.7699 3.7699 2.1461 3.3116 2.1461 1.0918 2.7483 2.7483 2.6507 4.4506 2.6507 1.9402 4.0677 4.0677
C5 1.5364 1.5364 2.9558 2.5251 2.5251 2.4363 2.4363 4.2678 3.7699 1.3907 3.7699 2.1461 2.1461 3.3116 2.7483 1.0918 2.7483 2.6507 2.6507 4.4506 4.0677 1.9402 4.0677
C6 2.9558 1.5364 1.5364 2.5251 2.5251 4.2678 2.4363 2.4363 3.7699 3.7699 1.3907 3.3116 2.1461 2.1461 2.7483 2.7483 1.0918 4.4506 2.6507 2.6507 4.0677 4.0677 1.9402
O7 1.3907 3.7699 3.7699 2.4363 2.4363 4.2678 4.8624 4.8624 2.8136 2.8136 5.6178 1.9673 4.0148 4.0148 2.7297 2.7297 4.4384 0.9435 5.0499 5.0499 3.0792 3.0792 5.8389
O8 3.7699 1.3907 3.7699 4.2678 2.4363 2.4363 4.8624 4.8624 5.6178 2.8136 2.8136 4.0148 1.9673 4.0148 4.4384 2.7297 2.7297 5.0499 0.9435 5.0499 5.8389 3.0792 3.0792
O9 3.7699 3.7699 1.3907 2.4363 4.2678 2.4363 4.8624 4.8624 2.8136 5.6178 2.8136 4.0148 4.0148 1.9673 2.7297 4.4384 2.7297 5.0499 5.0499 0.9435 3.0792 5.8389 3.0792
O10 2.4363 4.2678 2.4363 1.3907 3.7699 3.7699 2.8136 5.6178 2.8136 4.8624 4.8624 2.7297 4.4384 2.7297 1.9673 4.0148 4.0148 3.0792 5.8389 3.0792 0.9435 5.0499 5.0499
O11 2.4363 2.4363 4.2678 3.7699 1.3907 3.7699 2.8136 2.8136 5.6178 4.8624 4.8624 2.7297 2.7297 4.4384 4.0148 1.9673 4.0148 3.0792 3.0792 5.8389 5.0499 0.9435 5.0499
O12 4.2678 2.4363 2.4363 3.7699 3.7699 1.3907 5.6178 2.8136 2.8136 4.8624 4.8624 4.4384 2.7297 2.7297 4.0148 4.0148 1.9673 5.8389 3.0792 3.0792 5.0499 5.0499 0.9435
H13 1.0918 2.7483 2.7483 2.1461 2.1461 3.3116 1.9673 4.0148 4.0148 2.7297 2.7297 4.4384 2.5190 2.5190 3.0390 3.0390 3.9472 2.7832 4.5273 4.5273 2.5490 2.5490 4.3872
H14 2.7483 1.0918 2.7483 3.3116 2.1461 2.1461 4.0148 1.9673 4.0148 4.4384 2.7297 2.7297 2.5190 2.5190 3.9472 3.0390 3.0390 4.5273 2.7832 4.5273 4.3872 2.5490 2.5490
H15 2.7483 2.7483 1.0918 2.1461 3.3116 2.1461 4.0148 4.0148 1.9673 2.7297 4.4384 2.7297 2.5190 2.5190 3.0390 3.9472 3.0390 4.5273 4.5273 2.7832 2.5490 4.3872 2.5490
H16 2.1461 3.3116 2.1461 1.0918 2.7483 2.7483 2.7297 4.4384 2.7297 1.9673 4.0148 4.0148 3.0390 3.9472 3.0390 2.5190 2.5190 2.5490 4.3872 2.5490 2.7832 4.5273 4.5273
H17 2.1461 2.1461 3.3116 2.7483 1.0918 2.7483 2.7297 2.7297 4.4384 4.0148 1.9673 4.0148 3.0390 3.0390 3.9472 2.5190 2.5190 2.5490 2.5490 4.3872 4.5273 2.7832 4.5273
H18 3.3116 2.1461 2.1461 2.7483 2.7483 1.0918 4.4384 2.7297 2.7297 4.0148 4.0148 1.9673 3.9472 3.0390 3.0390 2.5190 2.5190 4.3872 2.5490 2.5490 4.5273 4.5273 2.7832
H19 1.9402 4.0677 4.0677 2.6507 2.6507 4.4506 0.9435 5.0499 5.0499 3.0792 3.0792 5.8389 2.7832 4.5273 4.5273 2.5490 2.5490 4.3872 5.0617 5.0617 3.5759 3.5759 6.1974
H20 4.0677 1.9402 4.0677 4.4506 2.6507 2.6507 5.0499 0.9435 5.0499 5.8389 3.0792 3.0792 4.5273 2.7832 4.5273 4.3872 2.5490 2.5490 5.0617 5.0617 6.1974 3.5759 3.5759
H21 4.0677 4.0677 1.9402 2.6507 4.4506 2.6507 5.0499 5.0499 0.9435 3.0792 5.8389 3.0792 4.5273 4.5273 2.7832 2.5490 4.3872 2.5490 5.0617 5.0617 3.5759 6.1974 3.5759
H22 2.6507 4.4506 2.6507 1.9402 4.0677 4.0677 3.0792 5.8389 3.0792 0.9435 5.0499 5.0499 2.5490 4.3872 2.5490 2.7832 4.5273 4.5273 3.5759 6.1974 3.5759 5.0617 5.0617
H23 2.6507 2.6507 4.4506 4.0677 1.9402 4.0677 3.0792 3.0792 5.8389 5.0499 0.9435 5.0499 2.5490 2.5490 4.3872 4.5273 2.7832 4.5273 3.5759 3.5759 6.1974 5.0617 5.0617
H24 4.4506 2.6507 2.6507 4.0677 4.0677 1.9402 5.8389 3.0792 3.0792 5.0499 5.0499 0.9435 4.3872 2.5490 2.5490 4.5273 4.5273 2.7832 6.1974 3.5759 3.5759 5.0617 5.0617
Maximum atom distance is 6.1974Å 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 110.530 C1 C4 O10 112.586
C1 C5 C2 110.530 C1 C5 O11 112.586
C2 C5 O11 112.586 C2 C6 C3 110.530
C2 C6 O12 112.586 C3 C4 O10 112.586
C3 C6 O12 112.586 C4 C1 C5 110.530
C4 C1 O7 112.586 C4 C3 C6 110.530
C4 C3 O9 112.586 C5 C1 O7 112.586
C5 C2 C6 110.530 C5 C2 O8 112.586
C6 C2 O8 112.586 C6 C3 O9 112.586
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.297 C1 C5 H17 108.297
C1 O7 H19 111.000 C2 C5 H17 108.297
C2 C6 H18 108.297 C2 O8 H20 111.000
C3 C4 H16 108.297 C3 C6 H18 108.297
C3 O9 H21 111.000 C4 C1 H13 108.297
C4 C3 H15 108.297 C4 O10 H22 111.000
C5 C1 H13 108.297 C5 C2 H14 108.297
C5 O11 H23 111.000 C6 C2 H14 108.297
C6 C3 H15 108.297 C6 O12 H24 111.000
O7 C1 H13 104.182 O8 C2 H14 104.182
O9 C3 H15 104.182 O10 C4 H16 104.182
O11 C5 H17 104.182 O12 C6 H18 104.182

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