U9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.62Å | |
| C4 | C3 | sing | 1.53Å | 1.61Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| C6 | O6A | sing | 1.43Å | 1.26Å | |
| C6 | O6B | sing | 1.43Å | 1.28Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| O6A | H6O | sing | 0.97Å | 0.95Å | |
| O6B | H65 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | C3M | sing | 1.43Å | 1.44Å | |
| C3M | H681 | sing | 1.09Å | 1.10Å | |
| C3M | H682 | sing | 1.09Å | 1.10Å | |
| C3M | H683 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | H4O | sing | 1.09Å | 1.10Å | |
| O2 | C2M | sing | 1.43Å | 1.63Å | |
| C2M | H6B1 | sing | 1.09Å | 1.10Å | |
| C2M | H6B2 | sing | 1.09Å | 1.10Å | |
| C2M | H6B3 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | H1O | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 109.7° | 109.5° |
| O4 | C4 | C3 | 108.8° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | H6 | 109.5° | 114.0° |
| C5 | C4 | C3 | 112.8° | 109.2° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| C4 | C5 | O5 | 110.3° | 109.4° |
| C4 | C5 | C6 | 116.2° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.5° |
| C3 | C4 | H4 | 107.8° | 109.5° |
| C4 | C3 | O3 | 110.3° | 109.6° |
| C4 | C3 | C2 | 112.0° | 109.0° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| O5 | C5 | C6 | 104.4° | 109.5° |
| O5 | C5 | H5 | 109.8° | 109.5° |
| C5 | O5 | C1 | 118.5° | 114.1° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | O6A | 118.7° | 109.4° |
| C5 | C6 | O6B | 120.8° | 109.5° |
| C5 | C6 | H61 | 90.1° | 109.5° |
| O5 | C1 | C2 | 116.8° | 109.4° |
| O5 | C1 | O1 | 108.7° | 109.5° |
| O5 | C1 | H1O | 107.5° | 109.4° |
| O6A | C6 | O6B | 120.5° | 109.5° |
| O6A | C6 | H61 | 90.2° | 109.5° |
| C6 | O6A | H6O | 109.5° | 114.0° |
| O6B | C6 | H61 | 90.2° | 109.5° |
| C6 | O6B | H65 | 109.5° | 114.0° |
| O3 | C3 | C2 | 108.4° | 109.5° |
| O3 | C3 | H3 | 110.2° | 109.6° |
| C3 | O3 | C3M | 112.5° | 114.0° |
| C2 | C3 | H3 | 108.3° | 109.6° |
| C3 | C2 | O2 | 109.9° | 109.6° |
| C3 | C2 | C1 | 107.8° | 109.2° |
| C3 | C2 | H4O | 108.4° | 109.5° |
| O3 | C3M | H681 | 109.5° | 109.5° |
| O3 | C3M | H682 | 109.5° | 109.5° |
| O3 | C3M | H683 | 109.4° | 109.5° |
| H681 | C3M | H682 | 109.5° | 109.5° |
| H681 | C3M | H683 | 109.5° | 109.4° |
| H682 | C3M | H683 | 109.5° | 109.5° |
| O2 | C2 | C1 | 111.9° | 109.5° |
| O2 | C2 | H4O | 110.3° | 109.5° |
| C2 | O2 | C2M | 113.6° | 114.0° |
| C1 | C2 | H4O | 108.4° | 109.5° |
| C2 | C1 | O1 | 109.5° | 109.5° |
| C2 | C1 | H1O | 106.3° | 109.5° |
| O2 | C2M | H6B1 | 109.5° | 109.4° |
| O2 | C2M | H6B2 | 109.4° | 109.5° |
| O2 | C2M | H6B3 | 109.5° | 109.5° |
| H6B1 | C2M | H6B2 | 109.5° | 109.5° |
| H6B1 | C2M | H6B3 | 109.4° | 109.4° |
| H6B2 | C2M | H6B3 | 109.5° | 109.5° |
| O1 | C1 | H1O | 107.7° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C3 | 121.5° | 119.9° |
| O4 | C4 | C5 | H4 | 119.7° | 120.2° |
| O4 | C4 | C3 | H4 | 119.2° | 120.2° |
| O4 | C4 | C5 | O5 | 90.8° | 62.3° |
| O4 | C4 | C5 | C6 | 27.7° | 57.7° |
| O4 | C4 | C5 | H5 | 149.4° | 177.7° |
| O4 | C4 | C3 | O3 | 93.0° | 177.2° |
| O4 | C4 | C3 | C2 | 146.1° | 62.9° |
| O4 | C4 | C3 | H3 | 27.3° | 57.0° |
| C5 | C4 | C3 | H4 | 118.8° | 119.9° |
| C4 | C5 | O5 | C6 | 125.6° | 119.9° |
| C4 | C5 | O5 | H5 | 118.4° | 120.0° |
| C4 | C5 | C6 | H5 | 121.2° | 120.0° |
| C4 | C5 | O5 | C1 | 54.4° | 61.2° |
| C4 | C5 | C6 | O6A | 115.3° | 64.0° |
| C4 | C5 | C6 | O6B | 65.3° | 176.0° |
| C4 | C5 | C6 | H61 | 25.0° | 55.9° |
| C5 | C4 | C3 | O3 | 145.0° | 62.8° |
| C5 | C4 | C3 | C2 | 24.1° | 57.0° |
| C5 | C4 | C3 | H3 | 94.8° | 176.9° |
| C5 | C4 | O4 | H6 | 180.0° | 66.2° |
| C3 | C4 | C5 | O5 | 30.6° | 57.6° |
| C3 | C4 | C5 | C6 | 149.2° | 177.6° |
| C3 | C4 | C5 | H5 | 89.1° | 62.4° |
| C4 | C3 | O3 | C2 | 123.0° | 119.5° |
| C4 | C3 | O3 | H3 | 118.7° | 120.2° |
| C4 | C3 | C2 | H3 | 118.5° | 119.9° |
| C4 | C3 | O3 | C3M | 124.1° | 150.0° |
| C4 | C3 | C2 | O2 | 179.6° | 62.9° |
| C4 | C3 | C2 | C1 | 58.2° | 57.0° |
| C4 | C3 | C2 | H4O | 58.9° | 176.9° |
| C3 | C4 | O4 | H6 | 56.2° | 174.1° |
| H4 | C4 | C5 | O5 | 149.5° | 177.5° |
| H4 | C4 | C5 | C6 | 91.9° | 62.5° |
| H4 | C4 | C5 | H5 | 29.8° | 57.5° |
| H4 | C4 | C3 | O3 | 26.2° | 57.1° |
| H4 | C4 | C3 | C2 | 94.6° | 176.9° |
| H4 | C4 | C3 | H3 | 146.5° | 63.2° |
| H4 | C4 | O4 | H6 | 61.7° | 53.9° |
| O5 | C5 | C6 | H5 | 117.0° | 120.1° |
| O5 | C5 | C6 | O6A | 123.0° | 176.1° |
| O5 | C5 | C6 | O6B | 56.5° | 56.1° |
| O5 | C5 | C6 | H61 | 146.8° | 63.9° |
| C5 | O5 | C1 | C2 | 18.6° | 61.2° |
| C5 | O5 | C1 | O1 | 105.8° | 58.8° |
| C5 | O5 | C1 | H1O | 137.9° | 178.8° |
| C6 | C5 | O5 | C1 | 179.9° | 178.9° |
| C5 | C6 | O6A | O6B | 179.5° | 120.0° |
| C5 | C6 | O6A | H61 | 90.2° | 119.9° |
| C5 | C6 | O6B | H61 | 90.2° | 120.0° |
| C5 | C6 | O6A | H6O | 180.0° | 60.0° |
| C5 | C6 | O6B | H65 | 180.0° | 179.9° |
| H5 | C5 | O5 | C1 | 64.0° | 58.8° |
| H5 | C5 | C6 | O6A | 6.0° | 56.0° |
| H5 | C5 | C6 | O6B | 173.5° | 64.0° |
| H5 | C5 | C6 | H61 | 96.3° | 176.0° |
| O5 | C1 | C2 | C3 | 39.4° | 57.7° |
| O5 | C1 | C2 | O2 | 160.4° | 62.3° |
| O5 | C1 | C2 | O1 | 124.0° | 120.0° |
| O5 | C1 | C2 | H1O | 119.9° | 119.9° |
| O5 | C1 | C2 | H4O | 77.8° | 177.6° |
| O5 | C1 | O1 | H1O | 116.1° | 120.0° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O6A | C6 | O6B | H61 | 90.3° | 120.0° |
| O6A | C6 | O6B | H65 | 0.6° | 60.0° |
| O6B | C6 | O6A | H6O | 0.5° | 60.0° |
| H61 | C6 | O6A | H6O | 89.8° | 180.0° |
| H61 | C6 | O6B | H65 | 89.8° | 60.1° |
| O3 | C3 | C2 | H3 | 119.6° | 120.2° |
| C3 | O3 | C3M | H681 | 180.0° | 180.0° |
| C3 | O3 | C3M | H682 | 60.0° | 60.0° |
| C3 | O3 | C3M | H683 | 60.0° | 60.1° |
| O3 | C3 | C2 | O2 | 57.6° | 177.2° |
| O3 | C3 | C2 | C1 | 179.9° | 62.9° |
| O3 | C3 | C2 | H4O | 63.0° | 57.1° |
| C2 | C3 | O3 | C3M | 113.0° | 90.5° |
| C3 | C2 | O2 | C1 | 119.8° | 119.7° |
| C3 | C2 | O2 | H4O | 119.5° | 120.2° |
| C3 | C2 | C1 | H4O | 117.2° | 119.9° |
| C3 | C2 | O2 | C2M | 109.7° | 150.0° |
| C3 | C2 | C1 | O1 | 163.4° | 62.4° |
| C3 | C2 | C1 | H1O | 80.5° | 177.6° |
| H3 | C3 | O3 | C3M | 5.4° | 29.8° |
| H3 | C3 | C2 | O2 | 61.9° | 57.0° |
| H3 | C3 | C2 | C1 | 60.3° | 176.9° |
| H3 | C3 | C2 | H4O | 177.4° | 63.2° |
| O3 | C3M | H681 | H682 | 120.0° | 120.0° |
| O3 | C3M | H681 | H683 | 120.0° | 120.0° |
| O3 | C3M | H682 | H683 | 120.0° | 120.0° |
| H681 | C3M | H682 | H683 | 120.0° | 120.0° |
| O2 | C2 | C1 | H4O | 121.8° | 120.1° |
| C2 | O2 | C2M | H6B1 | 180.0° | 60.0° |
| C2 | O2 | C2M | H6B2 | 60.0° | 60.0° |
| C2 | O2 | C2M | H6B3 | 60.0° | 180.0° |
| O2 | C2 | C1 | O1 | 75.6° | 177.7° |
| O2 | C2 | C1 | H1O | 40.5° | 57.6° |
| C1 | C2 | O2 | C2M | 130.6° | 90.3° |
| C2 | C1 | O1 | H1O | 115.2° | 120.1° |
| C2 | C1 | O1 | HO1 | 51.4° | 179.9° |
| H4O | C2 | O2 | C2M | 9.9° | 29.8° |
| H4O | C2 | C1 | O1 | 46.2° | 57.6° |
| H4O | C2 | C1 | H1O | 162.3° | 62.5° |
| O2 | C2M | H6B1 | H6B2 | 120.0° | 120.0° |
| O2 | C2M | H6B1 | H6B3 | 120.0° | 120.0° |
| O2 | C2M | H6B2 | H6B3 | 120.0° | 120.0° |
| H6B1 | C2M | H6B2 | H6B3 | 120.0° | 120.0° |
| H1O | C1 | O1 | HO1 | 63.8° | 60.0° |
