QK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| N | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C12 | sing | 1.40Å | 1.35Å | |
| C2 | C12 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | F1 | sing | 1.40Å | 1.35Å | |
| N1 | C4 | sing | 1.40Å | 1.43Å | |
| N1 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C7 | BR | sing | 1.89Å | 1.90Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.48Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C2 | 104.5° | 109.3° |
| N | C3 | N1 | 112.5° | 108.6° |
| N | C3 | H2 | 123.7° | 125.7° |
| N | C2 | C12 | 120.8° | 126.1° |
| N | C2 | C1 | 111.1° | 107.9° |
| C8 | C9 | C4 | 120.2° | 120.5° |
| C9 | C8 | C7 | 119.3° | 120.1° |
| C8 | C9 | H5 | 119.9° | 119.7° |
| C9 | C8 | H4 | 120.3° | 119.9° |
| C9 | C4 | N1 | 117.9° | 117.8° |
| C9 | C4 | C5 | 120.0° | 119.5° |
| C4 | C9 | H5 | 119.9° | 119.8° |
| C3 | N1 | C4 | 126.8° | 125.6° |
| C3 | N1 | C1 | 106.3° | 106.6° |
| N1 | C3 | H2 | 123.7° | 125.6° |
| C8 | C7 | BR | 119.1° | 120.0° |
| C8 | C7 | C6 | 121.9° | 120.1° |
| C7 | C8 | H4 | 120.3° | 119.9° |
| F | C12 | C2 | 110.5° | 109.5° |
| F | C12 | F1 | 106.1° | 109.5° |
| F | C12 | H7 | 110.7° | 109.4° |
| C12 | C2 | C1 | 128.1° | 126.0° |
| C2 | C12 | F1 | 110.5° | 109.5° |
| C2 | C12 | H7 | 108.4° | 109.5° |
| C2 | C1 | N1 | 105.6° | 107.5° |
| C2 | C1 | C | 134.3° | 127.0° |
| F1 | C12 | H7 | 110.7° | 109.4° |
| C4 | N1 | C1 | 126.8° | 127.8° |
| N1 | C4 | C5 | 122.0° | 122.7° |
| N1 | C1 | C | 120.1° | 125.5° |
| C4 | C5 | C6 | 119.3° | 119.4° |
| C4 | C5 | C10 | 122.0° | 122.5° |
| C1 | C | N4 | 107.7° | 106.9° |
| C1 | C | H | 109.9° | 109.9° |
| C1 | C | H1 | 109.9° | 109.9° |
| BR | C7 | C6 | 118.9° | 120.0° |
| C7 | C6 | C5 | 119.2° | 120.3° |
| C7 | C6 | H3 | 120.4° | 119.9° |
| C | N4 | C10 | 121.4° | 125.3° |
| C | N4 | N3 | 127.8° | 127.6° |
| N4 | C | H | 109.9° | 110.0° |
| N4 | C | H1 | 109.9° | 110.0° |
| C6 | C5 | C10 | 118.7° | 118.1° |
| C5 | C6 | H3 | 120.4° | 119.8° |
| C5 | C10 | N4 | 126.4° | 127.2° |
| C5 | C10 | N2 | 123.4° | 125.6° |
| C10 | N4 | N3 | 110.8° | 107.1° |
| N4 | C10 | N2 | 110.2° | 107.1° |
| N4 | N3 | C11 | 100.3° | 106.6° |
| C10 | N2 | C11 | 101.6° | 109.9° |
| N3 | C11 | N2 | 117.1° | 109.3° |
| N3 | C11 | H6 | 121.4° | 125.4° |
| N2 | C11 | H6 | 121.5° | 125.4° |
| H | C | H1 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | N1 | H2 | 180.0° | 180.0° |
| C3 | N | C2 | C12 | 179.8° | 180.0° |
| C3 | N | C2 | C1 | 0.0° | 0.0° |
| N | C3 | N1 | C4 | 179.9° | 178.8° |
| N | C3 | N1 | C1 | 0.1° | 0.6° |
| C2 | N | C3 | N1 | 0.1° | 0.4° |
| N | C2 | C12 | F | 137.4° | 150.0° |
| N | C2 | C12 | C1 | 179.8° | 180.0° |
| N | C2 | C12 | F1 | 105.5° | 30.0° |
| N | C2 | C1 | N1 | 0.1° | 0.3° |
| N | C2 | C1 | C | 179.9° | 179.4° |
| N | C2 | C12 | H7 | 16.0° | 90.0° |
| C2 | N | C3 | H2 | 179.9° | 179.6° |
| C8 | C9 | C4 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C8 | C9 | C4 | N1 | 178.5° | 179.7° |
| C8 | C9 | C4 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | BR | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C4 | N1 | C3 | 39.7° | 36.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C4 | N1 | C5 | 178.8° | 179.8° |
| C9 | C4 | N1 | C1 | 140.2° | 142.5° |
| C9 | C4 | C5 | C6 | 0.5° | 0.2° |
| C9 | C4 | C5 | C10 | 178.5° | 179.6° |
| C4 | C9 | C8 | H4 | 180.0° | 179.9° |
| C3 | N1 | C1 | C2 | 0.1° | 0.5° |
| C3 | N1 | C4 | C1 | 179.9° | 179.2° |
| C3 | N1 | C4 | C5 | 139.1° | 143.1° |
| C3 | N1 | C1 | C | 179.9° | 179.2° |
| C8 | C7 | BR | C6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| F | C12 | C2 | F1 | 117.0° | 120.1° |
| F | C12 | C2 | H7 | 121.5° | 120.0° |
| F | C12 | C2 | C1 | 42.8° | 30.0° |
| F | C12 | F1 | H7 | 120.2° | 119.9° |
| C2 | C12 | F1 | H7 | 120.1° | 120.0° |
| C12 | C2 | C1 | N1 | 179.7° | 179.7° |
| C12 | C2 | C1 | C | 0.3° | 0.6° |
| C1 | C2 | C12 | F1 | 74.3° | 150.0° |
| C2 | C1 | N1 | C4 | 180.0° | 178.8° |
| C2 | C1 | N1 | C | 180.0° | 179.8° |
| C2 | C1 | C | N4 | 113.4° | 122.2° |
| C1 | C2 | C12 | H7 | 164.3° | 90.0° |
| C2 | C1 | C | H | 6.3° | 118.4° |
| C2 | C1 | C | H1 | 126.8° | 2.8° |
| C4 | N1 | C1 | C | 0.0° | 1.4° |
| N1 | C4 | C5 | C6 | 178.3° | 179.6° |
| N1 | C4 | C5 | C10 | 2.7° | 0.6° |
| C4 | N1 | C3 | H2 | 0.1° | 1.2° |
| N1 | C4 | C9 | H5 | 1.5° | 0.3° |
| C1 | N1 | C4 | C5 | 41.0° | 37.7° |
| N1 | C1 | C | N4 | 66.6° | 57.5° |
| C1 | N1 | C3 | H2 | 179.9° | 179.4° |
| N1 | C1 | C | H | 173.7° | 61.8° |
| N1 | C1 | C | H1 | 53.2° | 176.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C4 | C5 | C6 | C10 | 179.1° | 179.8° |
| C4 | C5 | C10 | N4 | 38.6° | 37.1° |
| C4 | C5 | C10 | N2 | 142.0° | 142.9° |
| C4 | C5 | C6 | H3 | 179.7° | 179.9° |
| C5 | C4 | C9 | H5 | 179.6° | 179.8° |
| C1 | C | N4 | H | 119.7° | 119.4° |
| C1 | C | N4 | H1 | 119.7° | 119.3° |
| C1 | C | N4 | C10 | 65.3° | 57.0° |
| C1 | C | N4 | N3 | 114.6° | 123.0° |
| C1 | C | H | H1 | 120.8° | 121.2° |
| BR | C7 | C6 | C5 | 179.8° | 180.0° |
| BR | C7 | C6 | H3 | 0.2° | 0.0° |
| BR | C7 | C8 | H4 | 0.3° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 178.8° | 179.6° |
| C6 | C7 | C8 | H4 | 179.8° | 179.9° |
| C | N4 | C10 | C5 | 0.6° | 0.1° |
| C | N4 | C10 | N3 | 179.9° | 180.0° |
| C | N4 | C10 | N2 | 179.8° | 180.0° |
| C | N4 | N3 | C11 | 179.9° | 180.0° |
| N4 | C | H | H1 | 120.8° | 121.3° |
| C6 | C5 | C10 | N4 | 140.5° | 142.7° |
| C6 | C5 | C10 | N2 | 39.0° | 37.3° |
| C5 | C10 | N4 | N2 | 179.5° | 180.0° |
| C5 | C10 | N4 | N3 | 179.4° | 179.9° |
| C5 | C10 | N2 | C11 | 179.5° | 179.9° |
| C10 | C5 | C6 | H3 | 1.2° | 0.3° |
| C10 | N4 | N3 | C11 | 0.1° | 0.1° |
| N4 | C10 | N2 | C11 | 0.1° | 0.0° |
| C10 | N4 | C | H | 175.0° | 62.3° |
| C10 | N4 | C | H1 | 54.4° | 176.3° |
| N3 | N4 | C10 | N2 | 0.1° | 0.1° |
| N4 | N3 | C11 | N2 | 0.0° | 0.0° |
| N4 | N3 | C11 | H6 | 180.0° | 180.0° |
| N3 | N4 | C | H | 5.1° | 117.6° |
| N3 | N4 | C | H1 | 125.7° | 3.7° |
| C10 | N2 | C11 | N3 | 0.0° | 0.0° |
| C10 | N2 | C11 | H6 | 180.0° | 180.0° |
| N3 | C11 | N2 | H6 | 180.0° | 180.0° |
| H5 | C9 | C8 | H4 | 0.0° | 0.0° |
