|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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.
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.