KQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.27Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.47Å | 1.51Å | |
| C14 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.49Å | |
| O12 | C08 | sing | 1.35Å | 1.28Å | Aromatic |
| O12 | C11 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 123.8° | 120.0° |
| O03 | C02 | C04 | 114.5° | 120.0° |
| O01 | C02 | C04 | 120.9° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C14 | 121.5° | 120.0° |
| C02 | C04 | C05 | 118.7° | 120.0° |
| C04 | C14 | C13 | 120.7° | 120.0° |
| C14 | C04 | C05 | 119.8° | 120.0° |
| C04 | C14 | H141 | 119.6° | 120.1° |
| C14 | C13 | C07 | 118.2° | 120.0° |
| C14 | C13 | H131 | 120.9° | 120.0° |
| C13 | C14 | H141 | 119.6° | 120.0° |
| C04 | C05 | C06 | 119.2° | 120.0° |
| C04 | C05 | H051 | 120.4° | 120.0° |
| C13 | C07 | C06 | 121.6° | 120.0° |
| C13 | C07 | C08 | 114.9° | 120.0° |
| C07 | C13 | H131 | 120.9° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C06 | C05 | H051 | 120.4° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | C08 | 122.8° | 120.0° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C07 | C08 | O12 | 124.1° | 125.9° |
| C07 | C08 | C09 | 123.1° | 125.9° |
| C08 | O12 | C11 | 108.4° | 109.4° |
| O12 | C08 | C09 | 112.1° | 108.1° |
| O12 | C11 | C10 | 111.7° | 108.7° |
| O12 | C11 | H111 | 124.2° | 125.7° |
| C08 | C09 | C10 | 104.1° | 106.7° |
| C08 | C09 | H091 | 127.9° | 126.6° |
| C11 | C10 | C09 | 103.7° | 107.1° |
| C11 | C10 | H101 | 128.1° | 126.5° |
| C10 | C11 | H111 | 124.1° | 125.6° |
| C10 | C09 | H091 | 127.9° | 126.7° |
| C09 | C10 | H101 | 128.1° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 168.6° | 179.7° |
| O03 | C02 | C04 | C14 | 18.6° | 179.4° |
| O03 | C02 | C04 | C05 | 159.1° | 0.3° |
| O03 | C02 | O01 | H1 | 0.0° | 0.3° |
| O01 | C02 | C04 | C14 | 171.7° | 0.2° |
| O01 | C02 | C04 | C05 | 10.6° | 180.0° |
| C02 | C04 | C14 | C05 | 177.7° | 179.8° |
| C02 | C04 | C14 | C13 | 175.0° | 179.8° |
| C02 | C04 | C05 | C06 | 174.2° | 180.0° |
| C02 | C04 | C05 | H051 | 5.9° | 0.1° |
| C02 | C04 | C14 | H141 | 5.0° | 0.0° |
| C04 | C02 | O01 | H1 | 168.6° | 180.0° |
| C04 | C14 | C13 | H141 | 180.0° | 179.8° |
| C04 | C14 | C13 | C07 | 2.2° | 0.4° |
| C14 | C04 | C05 | C06 | 3.6° | 0.2° |
| C14 | C04 | C05 | H051 | 176.4° | 179.8° |
| C04 | C14 | C13 | H131 | 177.8° | 179.7° |
| C13 | C14 | C04 | C05 | 2.7° | 0.5° |
| C14 | C13 | C07 | H131 | 180.0° | 179.9° |
| C14 | C13 | C07 | C06 | 2.8° | 0.1° |
| C14 | C13 | C07 | C08 | 173.4° | 179.8° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 4.2° | 0.0° |
| C04 | C05 | C06 | H061 | 175.9° | 180.0° |
| C05 | C04 | C14 | H141 | 177.4° | 179.8° |
| C13 | C07 | C06 | C05 | 3.8° | 0.1° |
| C13 | C07 | C06 | C08 | 169.8° | 179.9° |
| C13 | C07 | C08 | O12 | 47.6° | 179.7° |
| C13 | C07 | C08 | C09 | 122.2° | 0.1° |
| C13 | C07 | C06 | H061 | 176.2° | 179.9° |
| C07 | C13 | C14 | H141 | 177.8° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 173.7° | 180.0° |
| C06 | C07 | C08 | O12 | 141.9° | 0.4° |
| C06 | C07 | C08 | C09 | 48.2° | 180.0° |
| C07 | C06 | C05 | H051 | 175.8° | 179.9° |
| C06 | C07 | C13 | H131 | 177.2° | 180.0° |
| C07 | C08 | O12 | C09 | 170.8° | 179.7° |
| C07 | C08 | O12 | C11 | 173.2° | 179.9° |
| C07 | C08 | C09 | C10 | 173.3° | 180.0° |
| C08 | C07 | C06 | H061 | 6.4° | 0.0° |
| C07 | C08 | C09 | H091 | 6.7° | 0.0° |
| C08 | C07 | C13 | H131 | 6.7° | 0.1° |
| C08 | O12 | C11 | C10 | 1.4° | 0.4° |
| O12 | C08 | C09 | C10 | 2.3° | 0.2° |
| O12 | C08 | C09 | H091 | 177.6° | 179.8° |
| C08 | O12 | C11 | H111 | 178.6° | 179.8° |
| C11 | O12 | C08 | C09 | 2.3° | 0.4° |
| O12 | C11 | C10 | H111 | 180.0° | 179.8° |
| O12 | C11 | C10 | C09 | 0.1° | 0.2° |
| O12 | C11 | C10 | H101 | 179.9° | 179.8° |
| C08 | C09 | C10 | C11 | 1.4° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 178.6° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 178.6° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.9° |
| H051 | C05 | C06 | H061 | 4.1° | 0.1° |
| H091 | C09 | C10 | H101 | 1.4° | 0.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.1° |
| H131 | C13 | C14 | H141 | 2.2° | 0.1° |
