40O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C1 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | O8 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| O8 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C1 | 106.1° | 109.5° |
| O7 | C6 | C5 | 108.8° | 109.5° |
| O7 | C6 | H4 | 110.4° | 109.4° |
| C6 | O7 | H11 | 109.5° | 114.0° |
| C1 | C6 | C5 | 113.5° | 109.5° |
| C6 | C1 | C2 | 114.5° | 109.5° |
| C1 | C6 | H4 | 109.1° | 109.5° |
| C6 | C1 | H5 | 108.2° | 109.5° |
| C6 | C1 | H6 | 108.2° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | O8 | 111.8° | 109.5° |
| C6 | C5 | H3 | 108.8° | 109.4° |
| C5 | C6 | H4 | 109.0° | 109.5° |
| C1 | C2 | C3 | 115.2° | 109.5° |
| C2 | C1 | H5 | 108.2° | 109.4° |
| C2 | C1 | H6 | 108.2° | 109.5° |
| C1 | C2 | H7 | 108.0° | 109.5° |
| C1 | C2 | H8 | 108.0° | 109.4° |
| C4 | C5 | O8 | 107.6° | 109.5° |
| C5 | C4 | C3 | 112.0° | 109.5° |
| C5 | C4 | H1 | 108.8° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.4° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| O8 | C5 | H3 | 110.1° | 109.5° |
| C5 | O8 | H12 | 109.5° | 114.0° |
| C4 | C3 | C2 | 110.3° | 109.5° |
| C3 | C4 | H1 | 108.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H9 | 109.2° | 109.5° |
| C4 | C3 | H10 | 109.3° | 109.5° |
| C3 | C2 | H7 | 108.0° | 109.5° |
| C3 | C2 | H8 | 108.0° | 109.5° |
| C2 | C3 | H9 | 109.3° | 109.5° |
| C2 | C3 | H10 | 109.2° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C1 | C5 | 119.4° | 120.0° |
| O7 | C6 | C1 | H4 | 118.9° | 120.0° |
| O7 | C6 | C5 | H4 | 120.4° | 120.0° |
| O7 | C6 | C1 | C2 | 152.0° | 180.0° |
| O7 | C6 | C5 | C4 | 96.4° | 180.0° |
| O7 | C6 | C5 | O8 | 144.3° | 60.0° |
| O7 | C6 | C5 | H3 | 22.6° | 60.0° |
| O7 | C6 | C1 | H5 | 31.3° | 60.0° |
| O7 | C6 | C1 | H6 | 87.3° | 60.0° |
| C1 | C6 | C5 | H4 | 121.7° | 120.0° |
| C6 | C1 | C2 | H5 | 120.8° | 120.0° |
| C6 | C1 | C2 | H6 | 120.7° | 120.0° |
| C1 | C6 | C5 | C4 | 21.4° | 60.0° |
| C1 | C6 | C5 | O8 | 97.8° | 180.0° |
| C6 | C1 | C2 | C3 | 48.1° | 59.9° |
| C1 | C6 | C5 | H3 | 140.5° | 60.0° |
| C6 | C1 | H5 | H6 | 117.7° | 120.0° |
| C6 | C1 | C2 | H7 | 169.0° | 180.0° |
| C6 | C1 | C2 | H8 | 72.7° | 60.0° |
| C1 | C6 | O7 | H11 | 180.0° | 59.9° |
| C5 | C6 | C1 | C2 | 32.6° | 60.0° |
| C6 | C5 | C4 | O8 | 121.8° | 120.0° |
| C6 | C5 | C4 | H3 | 118.9° | 119.9° |
| C6 | C5 | O8 | H3 | 121.0° | 119.9° |
| C6 | C5 | C4 | C3 | 66.1° | 60.0° |
| C6 | C5 | C4 | H1 | 173.5° | 60.0° |
| C6 | C5 | C4 | H2 | 54.3° | 180.0° |
| C5 | C6 | C1 | H5 | 88.2° | 60.0° |
| C5 | C6 | C1 | H6 | 153.3° | 180.0° |
| C5 | C6 | O7 | H11 | 57.6° | 180.0° |
| C6 | C5 | O8 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 5.6° | 60.0° |
| C1 | C2 | C3 | H7 | 120.8° | 120.0° |
| C1 | C2 | C3 | H8 | 120.8° | 120.0° |
| C2 | C1 | C6 | H4 | 89.1° | 60.0° |
| C2 | C1 | H5 | H6 | 117.7° | 120.0° |
| C1 | C2 | H7 | H8 | 117.4° | 120.0° |
| C1 | C2 | C3 | H9 | 125.8° | 180.0° |
| C1 | C2 | C3 | H10 | 114.5° | 60.0° |
| C4 | C5 | O8 | H3 | 118.6° | 120.0° |
| C5 | C4 | C3 | H1 | 120.4° | 120.0° |
| C5 | C4 | C3 | H2 | 120.4° | 120.0° |
| C5 | C4 | C3 | C2 | 50.8° | 60.0° |
| C5 | C4 | H1 | H2 | 118.9° | 120.0° |
| C4 | C5 | C6 | H4 | 143.2° | 60.0° |
| C5 | C4 | C3 | H9 | 69.3° | 180.0° |
| C5 | C4 | C3 | H10 | 170.9° | 60.0° |
| C4 | C5 | O8 | H12 | 59.6° | 60.0° |
| O8 | C5 | C4 | C3 | 55.7° | 180.0° |
| O8 | C5 | C4 | H1 | 64.7° | 60.0° |
| O8 | C5 | C4 | H2 | 176.1° | 60.0° |
| O8 | C5 | C6 | H4 | 23.9° | 60.0° |
| C4 | C3 | C2 | H9 | 120.1° | 120.0° |
| C4 | C3 | C2 | H10 | 120.1° | 120.0° |
| C3 | C4 | H1 | H2 | 118.9° | 120.0° |
| C3 | C4 | C5 | H3 | 175.0° | 60.0° |
| C4 | C3 | C2 | H7 | 126.5° | 180.0° |
| C4 | C3 | C2 | H8 | 115.2° | 60.0° |
| C4 | C3 | H9 | H10 | 119.6° | 120.0° |
| C2 | C3 | C4 | H1 | 171.2° | 60.0° |
| C2 | C3 | C4 | H2 | 69.6° | 180.0° |
| C3 | C2 | C1 | H5 | 72.6° | 60.0° |
| C3 | C2 | C1 | H6 | 168.9° | 180.0° |
| C3 | C2 | H7 | H8 | 117.4° | 120.0° |
| C2 | C3 | H9 | H10 | 119.6° | 120.0° |
| H1 | C4 | C5 | H3 | 54.6° | 180.0° |
| H1 | C4 | C3 | H9 | 51.1° | 60.0° |
| H1 | C4 | C3 | H10 | 68.7° | NaN° |
| H2 | C4 | C5 | H3 | 64.6° | 60.1° |
| H2 | C4 | C3 | H9 | 170.3° | 60.0° |
| H2 | C4 | C3 | H10 | 50.5° | 60.0° |
| H3 | C5 | C6 | H4 | 97.8° | 180.0° |
| H3 | C5 | O8 | H12 | 59.0° | 60.0° |
| H4 | C6 | C1 | H5 | 150.1° | 180.0° |
| H4 | C6 | C1 | H6 | 31.6° | 60.0° |
| H4 | C6 | O7 | H11 | 62.0° | 60.0° |
| H5 | C1 | C2 | H7 | 48.2° | 60.0° |
| H5 | C1 | C2 | H8 | 166.5° | 180.0° |
| H6 | C1 | C2 | H7 | 70.3° | 60.0° |
| H6 | C1 | C2 | H8 | 48.0° | 60.0° |
| H7 | C2 | C3 | H9 | 113.4° | 60.0° |
| H7 | C2 | C3 | H10 | 6.3° | 60.0° |
| H8 | C2 | C3 | H9 | 4.9° | 60.0° |
| H8 | C2 | C3 | H10 | 124.7° | 180.0° |
