INS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.47Å | |
| C1 | C6 | sing | 1.53Å | 1.48Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 114.8° | 109.5° |
| C2 | C1 | O1 | 111.1° | 109.5° |
| C2 | C1 | H1 | 105.0° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.4° |
| C1 | C2 | O2 | 111.2° | 109.5° |
| C1 | C2 | H2 | 107.3° | 109.4° |
| C6 | C1 | O1 | 111.0° | 109.5° |
| C6 | C1 | H1 | 105.1° | 109.5° |
| C1 | C6 | C5 | 111.6° | 109.5° |
| C1 | C6 | O6 | 110.7° | 109.5° |
| C1 | C6 | H6 | 107.6° | 109.5° |
| O1 | C1 | H1 | 109.3° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C2 | O2 | 111.0° | 109.5° |
| C3 | C2 | H2 | 107.5° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.5° |
| C2 | C3 | O3 | 111.2° | 109.5° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| O2 | C2 | H2 | 108.0° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.1° | 109.5° |
| C4 | C3 | H3 | 109.9° | 109.5° |
| C3 | C4 | C5 | 107.8° | 109.5° |
| C3 | C4 | O4 | 110.6° | 109.5° |
| C3 | C4 | H4 | 110.1° | 109.5° |
| O3 | C3 | H3 | 108.8° | 109.4° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 110.2° | 109.5° |
| C5 | C4 | H4 | 110.6° | 109.4° |
| C4 | C5 | C6 | 109.1° | 109.4° |
| C4 | C5 | O5 | 108.5° | 109.5° |
| C4 | C5 | H5 | 110.7° | 109.5° |
| O4 | C4 | H4 | 107.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 110.3° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.4° |
| C5 | C6 | O6 | 110.7° | 109.5° |
| C5 | C6 | H6 | 107.6° | 109.4° |
| O5 | C5 | H5 | 109.4° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| O6 | C6 | H6 | 108.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 127.1° | 120.0° |
| C2 | C1 | C6 | H1 | 114.8° | 120.0° |
| C2 | C1 | O1 | H1 | 115.4° | 120.0° |
| C1 | C2 | C3 | O2 | 124.7° | 120.0° |
| C1 | C2 | C3 | H2 | 117.4° | 119.9° |
| C1 | C2 | O2 | H2 | 117.5° | 120.0° |
| C1 | C2 | C3 | C4 | 53.8° | 60.0° |
| C1 | C2 | C3 | O3 | 174.9° | 180.0° |
| C1 | C2 | C3 | H3 | 66.0° | 60.0° |
| C2 | C1 | C6 | C5 | 50.7° | 60.0° |
| C2 | C1 | C6 | O6 | 174.5° | 180.0° |
| C2 | C1 | C6 | H6 | 67.1° | 60.0° |
| C2 | C1 | O1 | HO1 | 160.8° | 180.0° |
| C1 | C2 | O2 | HO2 | 41.1° | 180.0° |
| C6 | C1 | O1 | H1 | 115.5° | 120.0° |
| C6 | C1 | C2 | C3 | 48.5° | 60.0° |
| C6 | C1 | C2 | O2 | 76.1° | 60.0° |
| C6 | C1 | C2 | H2 | 166.0° | 180.0° |
| C1 | C6 | C5 | C4 | 57.7° | 59.9° |
| C1 | C6 | C5 | O6 | 123.8° | 120.1° |
| C1 | C6 | C5 | H6 | 117.8° | 120.0° |
| C1 | C6 | C5 | O5 | 176.8° | 180.0° |
| C1 | C6 | C5 | H5 | 63.2° | 60.0° |
| C1 | C6 | O6 | H6 | 117.9° | 120.0° |
| C6 | C1 | O1 | HO1 | 70.1° | 59.9° |
| C1 | C6 | O6 | HO6 | 121.9° | 180.0° |
| O1 | C1 | C2 | C3 | 175.5° | 180.0° |
| O1 | C1 | C2 | O2 | 50.9° | 60.1° |
| O1 | C1 | C2 | H2 | 67.0° | 60.0° |
| O1 | C1 | C6 | C5 | 177.8° | 180.0° |
| O1 | C1 | C6 | O6 | 58.4° | 59.9° |
| O1 | C1 | C6 | H6 | 60.0° | 60.1° |
| H1 | C1 | C2 | C3 | 66.4° | 60.0° |
| H1 | C1 | C2 | O2 | 169.0° | 180.0° |
| H1 | C1 | C2 | H2 | 51.1° | 59.9° |
| H1 | C1 | C6 | C5 | 64.1° | 60.0° |
| H1 | C1 | C6 | O6 | 59.7° | 60.0° |
| H1 | C1 | C6 | H6 | 178.1° | 180.0° |
| H1 | C1 | O1 | HO1 | 45.4° | 60.0° |
| C3 | C2 | O2 | H2 | 117.6° | 120.1° |
| C2 | C3 | C4 | O3 | 122.3° | 120.0° |
| C2 | C3 | C4 | H3 | 118.5° | 120.1° |
| C2 | C3 | O3 | H3 | 118.5° | 120.0° |
| C2 | C3 | C4 | C5 | 61.5° | 60.0° |
| C2 | C3 | C4 | O4 | 178.0° | 180.0° |
| C2 | C3 | C4 | H4 | 59.1° | 59.9° |
| C3 | C2 | O2 | HO2 | 166.1° | 60.0° |
| C2 | C3 | O3 | HO3 | 5.8° | 179.9° |
| O2 | C2 | C3 | C4 | 70.9° | 60.0° |
| O2 | C2 | C3 | O3 | 50.2° | 60.0° |
| O2 | C2 | C3 | H3 | 169.3° | 180.0° |
| H2 | C2 | C3 | C4 | 171.2° | 179.9° |
| H2 | C2 | C3 | O3 | 67.7° | 60.1° |
| H2 | C2 | C3 | H3 | 51.4° | 59.9° |
| H2 | C2 | O2 | HO2 | 76.4° | 60.0° |
| C4 | C3 | O3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | O4 | 120.8° | 120.0° |
| C3 | C4 | C5 | H4 | 120.3° | 120.0° |
| C3 | C4 | O4 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 63.2° | 59.9° |
| C3 | C4 | C5 | O5 | 176.5° | 180.0° |
| C3 | C4 | C5 | H5 | 56.5° | 60.0° |
| C4 | C3 | O3 | HO3 | 115.9° | 59.9° |
| C3 | C4 | O4 | HO4 | 73.8° | 180.0° |
| O3 | C3 | C4 | C5 | 176.1° | 180.0° |
| O3 | C3 | C4 | O4 | 55.6° | 60.0° |
| O3 | C3 | C4 | H4 | 63.2° | 60.1° |
| H3 | C3 | C4 | C5 | 57.0° | 60.0° |
| H3 | C3 | C4 | O4 | 63.5° | 60.0° |
| H3 | C3 | C4 | H4 | 177.6° | 180.0° |
| H3 | C3 | O3 | HO3 | 124.3° | 60.0° |
| C5 | C4 | O4 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | O5 | 119.1° | 120.1° |
| C4 | C5 | C6 | H5 | 120.8° | 120.0° |
| C4 | C5 | O5 | H5 | 120.8° | 120.0° |
| C4 | C5 | C6 | O6 | 178.6° | 180.0° |
| C4 | C5 | C6 | H6 | 60.2° | 60.0° |
| C5 | C4 | O4 | HO4 | 167.1° | 60.0° |
| C4 | C5 | O5 | HO5 | 106.0° | 179.9° |
| O4 | C4 | C5 | C6 | 176.0° | 180.0° |
| O4 | C4 | C5 | O5 | 55.7° | 60.0° |
| O4 | C4 | C5 | H5 | 64.3° | 60.0° |
| H4 | C4 | C5 | C6 | 57.1° | 60.0° |
| H4 | C4 | C5 | O5 | 63.2° | 60.0° |
| H4 | C4 | C5 | H5 | 176.8° | 180.0° |
| H4 | C4 | O4 | HO4 | 46.5° | 60.0° |
| C6 | C5 | O5 | H5 | 119.7° | 119.9° |
| C5 | C6 | O6 | H6 | 117.9° | 119.9° |
| C6 | C5 | O5 | HO5 | 13.5° | 59.9° |
| C5 | C6 | O6 | HO6 | 2.3° | 59.9° |
| O5 | C5 | C6 | O6 | 59.5° | 59.9° |
| O5 | C5 | C6 | H6 | 59.0° | 60.0° |
| H5 | C5 | C6 | O6 | 60.6° | 60.0° |
| H5 | C5 | C6 | H6 | 179.0° | 180.0° |
| H5 | C5 | O5 | HO5 | 133.2° | 60.0° |
| H6 | C6 | O6 | HO6 | 120.2° | 60.0° |
