QIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.51Å | 1.49Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | C7 | doub | 1.21Å | 1.24Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | O6 | sing | 1.34Å | 1.26Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | O1 | 109.3° | 109.5° |
| C7 | C1 | C2 | 108.3° | 109.4° |
| C7 | C1 | C6 | 108.5° | 109.5° |
| C1 | C7 | O5 | 116.8° | 120.0° |
| C1 | C7 | O6 | 118.9° | 120.0° |
| O1 | C1 | C2 | 108.1° | 109.5° |
| O1 | C1 | C6 | 109.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 113.2° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.4° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C1 | C2 | H2A | 108.7° | 109.5° |
| C1 | C6 | C5 | 110.3° | 109.4° |
| C1 | C6 | H6 | 109.2° | 109.5° |
| C1 | C6 | H6A | 109.2° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.4° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C2 | C3 | O2 | 111.1° | 109.4° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| H2 | C2 | H2A | 110.2° | 109.5° |
| C3 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C3 | C4 | 110.8° | 109.5° |
| O2 | C3 | H3 | 107.7° | 109.4° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C3 | C4 | O3 | 107.6° | 109.5° |
| C3 | C4 | C5 | 115.0° | 109.5° |
| C3 | C4 | H4 | 107.8° | 109.4° |
| C4 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C4 | C5 | 111.7° | 109.5° |
| O3 | C4 | H4 | 111.3° | 109.5° |
| C5 | C4 | H4 | 103.4° | 109.5° |
| C4 | C5 | O4 | 110.4° | 109.5° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C4 | C5 | H5 | 107.7° | 109.5° |
| C5 | O4 | HO4 | 109.5° | 113.9° |
| O4 | C5 | C6 | 106.4° | 109.4° |
| O4 | C5 | H5 | 111.0° | 109.5° |
| C6 | C5 | H5 | 111.7° | 109.4° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C5 | C6 | H6A | 109.2° | 109.5° |
| O5 | C7 | O6 | 124.4° | 120.0° |
| H6 | C6 | H6A | 109.8° | 109.4° |
| C7 | O6 | HO6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | O1 | C2 | 117.7° | 119.9° |
| C7 | C1 | O1 | C6 | 118.7° | 120.0° |
| C7 | C1 | C2 | C6 | 120.3° | 120.0° |
| C7 | C1 | O1 | HO1 | 1.9° | 60.0° |
| C7 | C1 | C2 | C3 | 175.1° | 180.0° |
| C7 | C1 | C2 | H2 | 55.2° | 60.0° |
| C7 | C1 | C2 | H2A | 64.8° | 60.0° |
| C7 | C1 | C6 | C5 | 177.2° | 180.0° |
| C1 | C7 | O5 | O6 | 179.7° | 180.0° |
| C7 | C1 | C6 | H6 | 62.8° | 60.0° |
| C7 | C1 | C6 | H6A | 57.2° | 60.0° |
| C1 | C7 | O6 | HO6 | 179.7° | 180.0° |
| O1 | C1 | C2 | C6 | 121.4° | 120.1° |
| O1 | C1 | C2 | C3 | 66.5° | 60.1° |
| O1 | C1 | C2 | H2 | 173.5° | 180.0° |
| O1 | C1 | C2 | H2A | 53.5° | 59.9° |
| O1 | C1 | C6 | C5 | 63.6° | 60.0° |
| O1 | C1 | C7 | O5 | 3.9° | 145.0° |
| O1 | C1 | C6 | H6 | 56.4° | 60.0° |
| O1 | C1 | C6 | H6A | 176.4° | 180.0° |
| O1 | C1 | C7 | O6 | 176.3° | 35.1° |
| C2 | C1 | O1 | HO1 | 115.8° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.1° | 120.0° |
| C1 | C2 | C3 | O2 | 72.9° | 60.0° |
| C1 | C2 | C3 | C4 | 50.5° | 60.0° |
| C1 | C2 | C3 | H3 | 169.1° | 179.9° |
| C2 | C1 | C6 | C5 | 57.0° | 60.0° |
| C2 | C1 | C7 | O5 | 113.6° | 25.0° |
| C2 | C1 | C6 | H6 | 177.0° | 180.0° |
| C2 | C1 | C6 | H6A | 62.9° | 60.0° |
| C2 | C1 | C7 | O6 | 66.1° | 155.0° |
| C6 | C1 | O1 | HO1 | 120.5° | 60.0° |
| C6 | C1 | C2 | C3 | 54.9° | 60.0° |
| C6 | C1 | C2 | H2 | 65.1° | 59.9° |
| C6 | C1 | C2 | H2A | 174.9° | 180.0° |
| C1 | C6 | C5 | C4 | 54.9° | 60.0° |
| C1 | C6 | C5 | O4 | 174.4° | 180.0° |
| C1 | C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6A | 120.0° | 120.0° |
| C1 | C6 | C5 | H5 | 64.4° | 60.0° |
| C6 | C1 | C7 | O5 | 123.2° | 95.0° |
| C1 | C6 | H6 | H6A | 119.7° | 120.0° |
| C6 | C1 | C7 | O6 | 57.0° | 85.0° |
| C3 | C2 | H2 | H2A | 119.1° | 120.0° |
| C2 | C3 | O2 | C4 | 123.2° | 120.0° |
| C2 | C3 | O2 | H3 | 118.3° | 119.9° |
| C2 | C3 | O2 | HO2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 118.4° | 120.0° |
| C2 | C3 | C4 | O3 | 177.4° | 180.0° |
| C2 | C3 | C4 | C5 | 52.2° | 60.0° |
| C2 | C3 | C4 | H4 | 62.5° | 60.0° |
| H2 | C2 | C3 | O2 | 167.1° | 180.0° |
| H2 | C2 | C3 | C4 | 69.5° | 60.0° |
| H2 | C2 | C3 | H3 | 49.1° | 60.1° |
| H2A | C2 | C3 | O2 | 47.1° | 59.9° |
| H2A | C2 | C3 | C4 | 170.5° | 180.0° |
| H2A | C2 | C3 | H3 | 70.9° | 60.0° |
| O2 | C3 | C4 | H3 | 118.0° | 120.0° |
| O2 | C3 | C4 | O3 | 53.8° | 60.0° |
| O2 | C3 | C4 | C5 | 71.4° | 60.0° |
| O2 | C3 | C4 | H4 | 173.9° | 180.0° |
| HO2 | O2 | C3 | C4 | 56.8° | 60.0° |
| HO2 | O2 | C3 | H3 | 61.7° | 60.1° |
| C3 | C4 | O3 | C5 | 127.2° | 120.1° |
| C3 | C4 | O3 | H4 | 117.9° | 120.0° |
| C3 | C4 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 117.2° | 120.0° |
| C3 | C4 | C5 | O4 | 171.6° | 179.9° |
| C3 | C4 | C5 | C6 | 54.7° | 60.0° |
| C3 | C4 | C5 | H5 | 67.1° | 60.0° |
| H3 | C3 | C4 | O3 | 64.2° | 60.0° |
| H3 | C3 | C4 | C5 | 170.6° | 180.0° |
| H3 | C3 | C4 | H4 | 55.9° | 60.0° |
| O3 | C4 | C5 | H4 | 119.7° | 120.0° |
| O3 | C4 | C5 | O4 | 65.3° | 60.0° |
| O3 | C4 | C5 | C6 | 177.7° | 180.0° |
| O3 | C4 | C5 | H5 | 56.0° | 60.1° |
| HO3 | O3 | C4 | C5 | 52.9° | 60.0° |
| HO3 | O3 | C4 | H4 | 62.1° | 60.0° |
| C4 | C5 | O4 | C6 | 119.0° | 120.0° |
| C4 | C5 | O4 | H5 | 119.3° | 120.1° |
| C4 | C5 | O4 | HO4 | 180.0° | 60.0° |
| C4 | C5 | C6 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | H6 | 174.9° | 180.0° |
| C4 | C5 | C6 | H6A | 65.1° | 60.0° |
| H4 | C4 | C5 | O4 | 54.4° | 60.0° |
| H4 | C4 | C5 | C6 | 62.5° | 60.0° |
| H4 | C4 | C5 | H5 | 175.7° | 179.9° |
| O4 | C5 | C6 | H5 | 121.2° | 120.0° |
| O4 | C5 | C6 | H6 | 65.6° | 60.0° |
| O4 | C5 | C6 | H6A | 54.4° | 60.0° |
| HO4 | O4 | C5 | C6 | 61.0° | 180.0° |
| HO4 | O4 | C5 | H5 | 60.6° | 60.0° |
| C5 | C6 | H6 | H6A | 119.7° | 120.0° |
| H5 | C5 | C6 | H6 | 55.6° | 60.0° |
| H5 | C5 | C6 | H6A | 175.6° | 180.0° |
| O5 | C7 | O6 | HO6 | 0.0° | 0.0° |
