JKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.37Å | |
| C2 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| N3 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | F11 | sing | 1.35Å | 1.35Å | |
| C4 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.53Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | O10 | doub | 1.21Å | 1.22Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 121.9° | 121.6° |
| N1 | C2 | N3 | 115.8° | 119.7° |
| N1 | C2 | C12 | 122.4° | 120.6° |
| N1 | C4 | F11 | 117.2° | 119.7° |
| N1 | C4 | C14 | 120.3° | 120.7° |
| N3 | C2 | C12 | 121.8° | 119.7° |
| C2 | N3 | C5 | 117.4° | 111.0° |
| C2 | N3 | C6 | 118.4° | 111.0° |
| C2 | C12 | C13 | 116.8° | 119.2° |
| C2 | C12 | H10 | 121.6° | 120.4° |
| C5 | N3 | C6 | 124.2° | 111.6° |
| N3 | C5 | C9 | 107.9° | 109.4° |
| N3 | C5 | H1 | 109.8° | 109.5° |
| N3 | C5 | H2 | 109.8° | 109.4° |
| N3 | C6 | C8 | 109.6° | 109.4° |
| N3 | C6 | H3 | 109.5° | 109.5° |
| N3 | C6 | H4 | 109.4° | 109.5° |
| F11 | C4 | C14 | 122.5° | 119.6° |
| C4 | C14 | C13 | 118.9° | 119.3° |
| C4 | C14 | H11 | 120.5° | 120.3° |
| C5 | C9 | C7 | 109.7° | 108.3° |
| C9 | C5 | H1 | 109.9° | 109.5° |
| C9 | C5 | H2 | 109.9° | 109.5° |
| C5 | C9 | H8 | 109.4° | 109.7° |
| C5 | C9 | H9 | 109.4° | 109.8° |
| C6 | C8 | C7 | 115.3° | 108.3° |
| C8 | C6 | H3 | 109.4° | 109.5° |
| C8 | C6 | H4 | 109.5° | 109.4° |
| C6 | C8 | H5 | 108.0° | 109.7° |
| C6 | C8 | H6 | 108.0° | 109.7° |
| C8 | C7 | O10 | 119.1° | 121.1° |
| C8 | C7 | C9 | 123.0° | 117.7° |
| C7 | C8 | H5 | 108.0° | 109.7° |
| C7 | C8 | H6 | 108.0° | 109.7° |
| O10 | C7 | C9 | 117.9° | 121.1° |
| C7 | C9 | H8 | 109.4° | 109.7° |
| C7 | C9 | H9 | 109.4° | 109.7° |
| C12 | C13 | C14 | 119.8° | 118.5° |
| C12 | C13 | H7 | 120.1° | 120.7° |
| C13 | C12 | H10 | 121.6° | 120.4° |
| C14 | C13 | H7 | 120.1° | 120.8° |
| C13 | C14 | H11 | 120.5° | 120.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.7° |
| H8 | C9 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C12 | 179.4° | 180.0° |
| N1 | C2 | N3 | C5 | 1.2° | 0.0° |
| N1 | C2 | N3 | C6 | 179.3° | 124.6° |
| C2 | N1 | C4 | F11 | 178.3° | 180.0° |
| C2 | N1 | C4 | C14 | 0.3° | 0.1° |
| N1 | C2 | C12 | C13 | 0.6° | 0.0° |
| N1 | C2 | C12 | H10 | 179.4° | 180.0° |
| C4 | N1 | C2 | N3 | 179.9° | 180.0° |
| C4 | N1 | C2 | C12 | 0.4° | 0.1° |
| N1 | C4 | F11 | C14 | 177.9° | 180.0° |
| N1 | C4 | C14 | C13 | 0.9° | 0.1° |
| N1 | C4 | C14 | H11 | 179.1° | 180.0° |
| C2 | N3 | C5 | C6 | 179.5° | 124.4° |
| C2 | N3 | C5 | C9 | 117.3° | 170.2° |
| C2 | N3 | C6 | C8 | 153.5° | 170.3° |
| N3 | C2 | C12 | C13 | 180.0° | 180.0° |
| C2 | N3 | C5 | H1 | 2.5° | 69.8° |
| C2 | N3 | C5 | H2 | 123.0° | 50.2° |
| C2 | N3 | C6 | H3 | 86.5° | 50.3° |
| C2 | N3 | C6 | H4 | 33.5° | 69.8° |
| N3 | C2 | C12 | H10 | 0.0° | 0.0° |
| C12 | C2 | N3 | C5 | 179.4° | 180.0° |
| C12 | C2 | N3 | C6 | 0.1° | 55.3° |
| C2 | C12 | C13 | H10 | 180.0° | 180.0° |
| C2 | C12 | C13 | C14 | 0.0° | 0.0° |
| C2 | C12 | C13 | H7 | 180.0° | 180.0° |
| N3 | C5 | C9 | H1 | 119.8° | 120.0° |
| N3 | C5 | C9 | H2 | 119.8° | 119.9° |
| C5 | N3 | C6 | C8 | 27.1° | 65.4° |
| N3 | C5 | C9 | C7 | 46.5° | 53.9° |
| N3 | C5 | H1 | H2 | 120.7° | 120.0° |
| C5 | N3 | C6 | H3 | 92.9° | 174.7° |
| C5 | N3 | C6 | H4 | 147.1° | 54.6° |
| N3 | C5 | C9 | H8 | 73.5° | 173.5° |
| N3 | C5 | C9 | H9 | 166.6° | 65.9° |
| C6 | N3 | C5 | C9 | 63.3° | 65.4° |
| N3 | C6 | C8 | H3 | 120.0° | 120.0° |
| N3 | C6 | C8 | H4 | 120.0° | 120.0° |
| N3 | C6 | C8 | C7 | 18.1° | 53.8° |
| C6 | N3 | C5 | H1 | 177.0° | 54.6° |
| C6 | N3 | C5 | H2 | 56.5° | 174.6° |
| N3 | C6 | H3 | H4 | 119.9° | 120.1° |
| N3 | C6 | C8 | H5 | 102.7° | 65.9° |
| N3 | C6 | C8 | H6 | 139.0° | 173.5° |
| F11 | C4 | C14 | C13 | 178.7° | 180.0° |
| F11 | C4 | C14 | H11 | 1.3° | 0.0° |
| C4 | C14 | C13 | C12 | 0.7° | 0.0° |
| C4 | C14 | C13 | H11 | 180.0° | 179.9° |
| C4 | C14 | C13 | H7 | 179.3° | 180.0° |
| C5 | C9 | C7 | C8 | 7.3° | 49.1° |
| C5 | C9 | C7 | O10 | 170.7° | 131.0° |
| C5 | C9 | C7 | H8 | 120.0° | 119.6° |
| C5 | C9 | C7 | H9 | 120.0° | 119.8° |
| C9 | C5 | H1 | H2 | 120.7° | 120.1° |
| C5 | C9 | H8 | H9 | 119.9° | 120.6° |
| C6 | C8 | C7 | H5 | 120.9° | 119.7° |
| C6 | C8 | C7 | H6 | 120.9° | 119.7° |
| C6 | C8 | C7 | O10 | 154.4° | 131.0° |
| C6 | C8 | C7 | C9 | 27.6° | 49.0° |
| C8 | C6 | H3 | H4 | 119.9° | 120.0° |
| C6 | C8 | H5 | H6 | 117.3° | 120.6° |
| C8 | C7 | O10 | C9 | 178.1° | 180.0° |
| C7 | C8 | C6 | H3 | 138.2° | 173.8° |
| C7 | C8 | C6 | H4 | 101.9° | 66.2° |
| C7 | C8 | H5 | H6 | 117.4° | 120.6° |
| C8 | C7 | C9 | H8 | 112.7° | 168.7° |
| C8 | C7 | C9 | H9 | 127.3° | 70.7° |
| O10 | C7 | C8 | H5 | 84.7° | 109.3° |
| O10 | C7 | C8 | H6 | 33.6° | 11.3° |
| O10 | C7 | C9 | H8 | 69.2° | 11.3° |
| O10 | C7 | C9 | H9 | 50.7° | 109.3° |
| C7 | C9 | C5 | H1 | 166.3° | 66.1° |
| C7 | C9 | C5 | H2 | 73.2° | 173.8° |
| C9 | C7 | C8 | H5 | 93.3° | 70.7° |
| C9 | C7 | C8 | H6 | 148.4° | 168.7° |
| C7 | C9 | H8 | H9 | 119.9° | 120.6° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 179.3° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| H1 | C5 | C9 | H8 | 46.3° | 53.5° |
| H1 | C5 | C9 | H9 | 73.7° | 174.2° |
| H2 | C5 | C9 | H8 | 166.8° | 66.6° |
| H2 | C5 | C9 | H9 | 46.8° | 54.1° |
| H3 | C6 | C8 | H5 | 17.3° | 54.1° |
| H3 | C6 | C8 | H6 | 101.0° | 66.5° |
| H4 | C6 | C8 | H5 | 137.2° | 174.1° |
| H4 | C6 | C8 | H6 | 19.0° | 53.6° |
| H7 | C13 | C12 | H10 | 0.1° | 0.0° |
| H7 | C13 | C14 | H11 | 0.7° | 0.0° |
