QD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | O2 | sing | 1.34Å | 1.31Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O1 | C | doub | 1.21Å | 1.31Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.49Å | 1.54Å | |
| C | O | sing | 1.35Å | 1.22Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | O2 | 123.5° | 120.0° |
| O3 | C8 | C7 | 123.0° | 120.0° |
| O2 | C8 | C7 | 113.5° | 120.0° |
| C8 | O2 | H14 | 109.5° | 117.0° |
| C8 | C7 | C2 | 114.1° | 109.5° |
| C8 | C7 | H7 | 108.3° | 109.5° |
| C8 | C7 | H8 | 108.3° | 109.5° |
| O1 | C | C1 | 115.2° | 120.0° |
| O1 | C | O | 123.1° | 120.0° |
| C6 | C5 | C4 | 113.1° | 109.5° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C6 | C5 | H9 | 108.6° | 109.4° |
| C6 | C5 | H10 | 108.5° | 109.5° |
| C5 | C4 | C3 | 112.8° | 109.5° |
| C4 | C5 | H9 | 108.6° | 109.5° |
| C4 | C5 | H10 | 108.6° | 109.5° |
| C5 | C4 | H12 | 108.6° | 109.4° |
| C5 | C4 | H13 | 108.6° | 109.5° |
| C7 | C2 | C1 | 108.7° | 109.5° |
| C7 | C2 | C3 | 111.1° | 109.5° |
| C7 | C2 | H4 | 109.2° | 109.5° |
| C2 | C7 | H7 | 108.3° | 109.5° |
| C2 | C7 | H8 | 108.3° | 109.4° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C2 | C1 | C | 119.1° | 120.0° |
| C2 | C1 | O4 | 121.6° | 120.0° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| C2 | C3 | C4 | 114.6° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C2 | C3 | H5 | 108.2° | 109.4° |
| C2 | C3 | H6 | 108.2° | 109.4° |
| C1 | C | O | 121.7° | 120.0° |
| C | C1 | O4 | 119.4° | 120.0° |
| C | O | H11 | 109.5° | 117.1° |
| C4 | C3 | H5 | 108.2° | 109.4° |
| C4 | C3 | H6 | 108.1° | 109.5° |
| C3 | C4 | H12 | 108.6° | 109.4° |
| C3 | C4 | H13 | 108.6° | 109.5° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | O2 | C7 | 179.8° | 179.9° |
| O3 | C8 | C7 | C2 | 61.2° | 6.1° |
| O3 | C8 | C7 | H7 | 59.5° | 114.0° |
| O3 | C8 | C7 | H8 | 178.1° | 126.0° |
| O3 | C8 | O2 | H14 | 0.0° | 0.1° |
| O2 | C8 | C7 | C2 | 118.6° | 174.0° |
| O2 | C8 | C7 | H7 | 120.7° | 65.9° |
| O2 | C8 | C7 | H8 | 2.1° | 54.0° |
| C8 | C7 | C2 | H7 | 120.7° | 120.1° |
| C8 | C7 | C2 | H8 | 120.7° | 120.0° |
| C8 | C7 | C2 | C1 | 177.5° | 65.8° |
| C8 | C7 | C2 | C3 | 57.4° | 174.2° |
| C8 | C7 | C2 | H4 | 63.0° | 54.2° |
| C8 | C7 | H7 | H8 | 117.9° | 120.0° |
| C7 | C8 | O2 | H14 | 179.8° | 180.0° |
| O1 | C | C1 | C2 | 54.2° | 3.0° |
| O1 | C | C1 | O | 180.0° | 180.0° |
| O1 | C | C1 | O4 | 125.7° | 177.1° |
| O1 | C | O | H11 | 0.0° | 0.0° |
| C6 | C5 | C4 | H9 | 120.5° | 119.9° |
| C6 | C5 | C4 | H10 | 120.5° | 120.0° |
| C6 | C5 | C4 | C3 | 171.8° | 179.9° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 119.9° |
| C6 | C5 | H9 | H10 | 118.3° | 120.0° |
| C6 | C5 | C4 | H12 | 51.3° | 60.0° |
| C6 | C5 | C4 | H13 | 67.7° | 60.0° |
| C5 | C4 | C3 | C2 | 61.6° | 180.0° |
| C5 | C4 | C3 | H12 | 120.5° | 119.9° |
| C5 | C4 | C3 | H13 | 120.5° | 120.1° |
| C4 | C5 | C6 | H1 | 180.0° | 60.0° |
| C4 | C5 | C6 | H2 | 60.0° | 60.0° |
| C4 | C5 | C6 | H3 | 60.0° | 179.9° |
| C5 | C4 | C3 | H5 | 177.7° | 60.1° |
| C5 | C4 | C3 | H6 | 59.2° | 60.0° |
| C4 | C5 | H9 | H10 | 118.4° | 120.0° |
| C5 | C4 | H12 | H13 | 118.5° | 120.0° |
| C7 | C2 | C1 | C3 | 121.3° | 120.0° |
| C7 | C2 | C1 | H4 | 119.2° | 120.0° |
| C7 | C2 | C3 | H4 | 120.4° | 119.9° |
| C7 | C2 | C1 | C | 118.7° | 150.5° |
| C7 | C2 | C3 | C4 | 136.3° | 65.0° |
| C7 | C2 | C1 | O4 | 61.2° | 29.5° |
| C7 | C2 | C3 | H5 | 103.0° | 175.1° |
| C7 | C2 | C3 | H6 | 15.5° | 55.0° |
| C2 | C7 | H7 | H8 | 117.9° | 119.9° |
| C1 | C2 | C3 | H4 | 119.8° | 120.0° |
| C2 | C1 | C | O4 | 179.9° | 179.9° |
| C2 | C1 | C | O | 125.8° | 177.1° |
| C1 | C2 | C3 | C4 | 103.9° | 175.0° |
| C1 | C2 | C3 | H5 | 16.8° | 55.0° |
| C1 | C2 | C3 | H6 | 135.3° | 65.0° |
| C1 | C2 | C7 | H7 | 61.9° | 174.1° |
| C1 | C2 | C7 | H8 | 56.7° | 54.2° |
| C3 | C2 | C1 | C | 120.0° | 89.5° |
| C2 | C3 | C4 | H5 | 120.8° | 119.9° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C3 | C2 | C1 | O4 | 60.1° | 90.5° |
| C2 | C3 | H5 | H6 | 117.7° | 120.0° |
| C3 | C2 | C7 | H7 | 178.0° | 54.1° |
| C3 | C2 | C7 | H8 | 63.3° | 65.9° |
| C2 | C3 | C4 | H12 | 178.0° | 60.1° |
| C2 | C3 | C4 | H13 | 58.9° | 59.9° |
| C | C1 | C2 | H4 | 0.6° | 30.5° |
| C1 | C | O | H11 | 180.0° | 180.0° |
| O | C | C1 | O4 | 54.3° | 2.9° |
| C4 | C3 | C2 | H4 | 15.9° | 54.9° |
| C4 | C3 | H5 | H6 | 117.6° | 120.1° |
| C3 | C4 | C5 | H9 | 67.6° | 60.0° |
| C3 | C4 | C5 | H10 | 51.3° | 60.0° |
| C3 | C4 | H12 | H13 | 118.5° | 120.0° |
| O4 | C1 | C2 | H4 | 179.5° | 149.5° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H1 | C6 | C5 | H9 | 59.4° | 60.0° |
| H1 | C6 | C5 | H10 | 59.5° | 180.0° |
| H2 | C6 | C5 | H9 | 60.5° | 180.0° |
| H2 | C6 | C5 | H10 | 179.4° | 60.0° |
| H3 | C6 | C5 | H9 | 179.5° | 60.1° |
| H3 | C6 | C5 | H10 | 60.6° | 59.9° |
| H4 | C2 | C3 | H5 | 136.6° | 65.0° |
| H4 | C2 | C3 | H6 | 104.9° | 175.0° |
| H4 | C2 | C7 | H7 | 57.7° | 65.9° |
| H4 | C2 | C7 | H8 | 176.3° | 174.2° |
| H5 | C3 | C4 | H12 | 57.2° | 180.0° |
| H5 | C3 | C4 | H13 | 61.8° | 60.0° |
| H6 | C3 | C4 | H12 | 61.3° | 59.9° |
| H6 | C3 | C4 | H13 | 179.7° | 179.9° |
| H9 | C5 | C4 | H12 | 171.9° | 59.9° |
| H9 | C5 | C4 | H13 | 52.8° | 180.0° |
| H10 | C5 | C4 | H12 | 69.2° | 180.0° |
| H10 | C5 | C4 | H13 | 171.8° | 60.0° |
