QDC
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 | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C | C1 | sing | 1.49Å | 1.54Å | |
| C | O1 | sing | 1.35Å | 1.31Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | 123.6° | 120.0° |
| O3 | C8 | C7 | 123.0° | 120.0° |
| O2 | C8 | C7 | 113.4° | 120.0° |
| C8 | O2 | H14 | 109.5° | 117.1° |
| C8 | C7 | C2 | 114.0° | 109.5° |
| C8 | C7 | H1 | 108.3° | 109.5° |
| C8 | C7 | H2 | 108.3° | 109.4° |
| C6 | C5 | C4 | 112.4° | 109.4° |
| C6 | C5 | H4 | 108.7° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| O | C | C1 | 122.2° | 120.0° |
| O | C | O1 | 123.5° | 119.9° |
| C7 | C2 | C3 | 111.2° | 109.4° |
| C7 | C2 | C1 | 109.0° | 109.5° |
| C2 | C7 | H1 | 108.3° | 109.6° |
| C2 | C7 | H2 | 108.3° | 109.4° |
| C7 | C2 | H13 | 108.8° | 109.5° |
| C2 | C3 | C4 | 114.6° | 109.4° |
| C3 | C2 | C1 | 109.6° | 109.5° |
| C2 | C3 | H11 | 108.2° | 109.5° |
| C2 | C3 | H12 | 108.2° | 109.5° |
| C3 | C2 | H13 | 108.8° | 109.5° |
| C3 | C4 | C5 | 112.2° | 109.4° |
| C3 | C4 | H9 | 108.8° | 109.5° |
| C3 | C4 | H10 | 108.8° | 109.5° |
| C4 | C3 | H11 | 108.2° | 109.5° |
| C4 | C3 | H12 | 108.2° | 109.4° |
| C2 | C1 | C | 118.9° | 120.0° |
| C2 | C1 | O4 | 121.6° | 120.0° |
| C1 | C2 | H13 | 109.3° | 109.5° |
| C1 | C | O1 | 114.3° | 120.0° |
| C | C1 | O4 | 119.5° | 120.0° |
| C | O1 | H3 | 109.5° | 117.0° |
| C4 | C5 | H4 | 108.7° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C5 | C4 | H9 | 108.8° | 109.5° |
| C5 | C4 | H10 | 108.8° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 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° | 180.0° |
| O3 | C8 | C7 | C2 | 95.6° | 6.1° |
| O3 | C8 | C7 | H1 | 25.1° | 126.2° |
| O3 | C8 | C7 | H2 | 143.7° | 113.9° |
| O3 | C8 | O2 | H14 | 0.0° | 0.0° |
| O2 | C8 | C7 | C2 | 84.2° | 173.9° |
| O2 | C8 | C7 | H1 | 155.1° | 53.8° |
| O2 | C8 | C7 | H2 | 36.5° | 66.1° |
| C8 | C7 | C2 | H1 | 120.7° | 120.0° |
| C8 | C7 | C2 | H2 | 120.7° | 120.0° |
| C8 | C7 | C2 | C3 | 62.8° | 66.0° |
| C8 | C7 | C2 | C1 | 176.3° | 174.0° |
| C8 | C7 | H1 | H2 | 117.9° | 119.9° |
| C8 | C7 | C2 | H13 | 57.1° | 54.0° |
| C7 | C8 | O2 | H14 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 57.4° | 180.0° |
| C6 | C5 | C4 | H4 | 120.4° | 120.0° |
| C6 | C5 | C4 | H5 | 120.4° | 120.0° |
| C6 | C5 | H4 | H5 | 118.7° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 120.1° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C6 | C5 | C4 | H9 | 63.0° | 60.0° |
| C6 | C5 | C4 | H10 | 177.8° | 60.0° |
| O | C | C1 | C2 | 51.0° | 0.1° |
| O | C | C1 | O1 | 180.0° | 179.9° |
| O | C | C1 | O4 | 129.0° | 180.0° |
| O | C | O1 | H3 | 0.0° | 0.0° |
| C7 | C2 | C3 | C1 | 120.6° | 120.0° |
| C7 | C2 | C3 | H13 | 119.9° | 120.0° |
| C7 | C2 | C3 | C4 | 153.0° | 174.6° |
| C7 | C2 | C1 | H13 | 118.9° | 120.1° |
| C7 | C2 | C1 | C | 83.5° | 90.0° |
| C7 | C2 | C1 | O4 | 96.5° | 89.9° |
| C2 | C7 | H1 | H2 | 117.9° | 120.0° |
| C7 | C2 | C3 | H11 | 32.2° | 65.4° |
| C7 | C2 | C3 | H12 | 86.3° | 54.7° |
| C2 | C3 | C4 | H11 | 120.7° | 120.0° |
| C2 | C3 | C4 | H12 | 120.8° | 120.0° |
| C3 | C2 | C1 | H13 | 119.2° | 120.0° |
| C3 | C2 | C1 | C | 38.4° | 150.1° |
| C2 | C3 | C4 | C5 | 113.3° | 175.2° |
| C3 | C2 | C1 | O4 | 141.5° | 30.0° |
| C3 | C2 | C7 | H1 | 57.9° | 54.0° |
| C3 | C2 | C7 | H2 | 176.6° | 174.0° |
| C2 | C3 | C4 | H9 | 126.3° | 64.8° |
| C2 | C3 | C4 | H10 | 7.1° | 55.3° |
| C2 | C3 | H11 | H12 | 117.7° | 120.1° |
| C4 | C3 | C2 | C1 | 86.4° | 65.4° |
| C3 | C4 | C5 | H9 | 120.4° | 120.0° |
| C3 | C4 | C5 | H10 | 120.4° | 120.0° |
| C3 | C4 | C5 | H4 | 63.0° | 60.0° |
| C3 | C4 | C5 | H5 | 177.9° | 60.0° |
| C3 | C4 | H9 | H10 | 118.8° | 120.1° |
| C4 | C3 | H11 | H12 | 117.7° | 119.9° |
| C4 | C3 | C2 | H13 | 33.1° | 54.6° |
| C2 | C1 | C | O4 | 179.9° | 179.9° |
| C2 | C1 | C | O1 | 128.9° | 180.0° |
| C1 | C2 | C7 | H1 | 63.0° | 66.0° |
| C1 | C2 | C7 | H2 | 55.6° | 54.0° |
| C1 | C2 | C3 | H11 | 152.9° | 54.6° |
| C1 | C2 | C3 | H12 | 34.4° | 174.7° |
| C1 | C | O1 | H3 | 179.9° | 179.9° |
| C | C1 | C2 | H13 | 157.6° | 30.1° |
| O1 | C | C1 | O4 | 51.0° | 0.1° |
| C4 | C5 | H4 | H5 | 118.6° | 120.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H7 | 60.0° | 60.0° |
| C4 | C5 | C6 | H8 | 60.0° | 60.0° |
| C5 | C4 | H9 | H10 | 118.8° | 120.0° |
| C5 | C4 | C3 | H11 | 7.4° | 55.2° |
| C5 | C4 | C3 | H12 | 125.9° | 64.8° |
| O4 | C1 | C2 | H13 | 22.3° | 150.0° |
| H1 | C7 | C2 | H13 | 177.8° | 174.0° |
| H2 | C7 | C2 | H13 | 63.6° | 66.0° |
| H4 | C5 | C6 | H6 | 59.6° | 60.0° |
| H4 | C5 | C6 | H7 | 60.4° | 60.0° |
| H4 | C5 | C6 | H8 | 179.6° | 180.0° |
| H4 | C5 | C4 | H9 | 176.6° | 180.0° |
| H4 | C5 | C4 | H10 | 57.4° | 60.0° |
| H5 | C5 | C6 | H6 | 59.6° | 60.0° |
| H5 | C5 | C6 | H7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H8 | 60.4° | 60.0° |
| H5 | C5 | C4 | H9 | 57.5° | 60.0° |
| H5 | C5 | C4 | H10 | 61.8° | 180.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C4 | C3 | H11 | 113.0° | 175.2° |
| H9 | C4 | C3 | H12 | 5.5° | 55.2° |
| H10 | C4 | C3 | H11 | 127.8° | 64.8° |
| H10 | C4 | C3 | H12 | 113.7° | 175.2° |
| H11 | C3 | C2 | H13 | 87.6° | 174.5° |
| H12 | C3 | C2 | H13 | 153.9° | 65.4° |
