KQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.40Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N | C6 | sing | 1.35Å | 1.33Å | |
| O | C6 | doub | 1.21Å | 1.24Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 117.5° | 121.7° |
| N1 | C9 | C10 | 123.5° | 121.0° |
| N1 | C9 | H16 | 118.3° | 119.5° |
| N1 | C8 | C7 | 122.9° | 120.7° |
| N1 | C8 | H3 | 118.5° | 119.6° |
| C9 | C10 | C11 | 119.5° | 119.2° |
| C9 | C10 | H4 | 120.2° | 120.4° |
| C10 | C9 | H16 | 118.2° | 119.6° |
| C8 | C7 | C11 | 119.3° | 119.0° |
| C8 | C7 | N | 120.8° | 120.4° |
| C7 | C8 | H3 | 118.6° | 119.7° |
| C10 | C11 | C7 | 117.3° | 118.3° |
| C10 | C11 | C12 | 120.6° | 120.8° |
| C11 | C10 | H4 | 120.3° | 120.4° |
| C11 | C7 | N | 119.9° | 120.5° |
| C7 | C11 | C12 | 122.1° | 120.8° |
| C7 | N | C6 | 124.5° | 120.0° |
| C7 | N | H12 | 117.7° | 120.0° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | C12 | H15 | 109.4° | 109.5° |
| N | C6 | O | 124.1° | 120.0° |
| N | C6 | C5 | 112.9° | 120.0° |
| C6 | N | H12 | 117.8° | 120.0° |
| O | C6 | C5 | 122.9° | 120.0° |
| C6 | C5 | C4 | 106.8° | 109.5° |
| C6 | C5 | H1 | 110.2° | 109.5° |
| C6 | C5 | H2 | 110.1° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C2 | H7 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | C13 | 118.2° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C2 | C1 | C | 120.9° | 120.1° |
| C2 | C1 | C14 | 118.0° | 119.9° |
| C1 | C2 | H7 | 119.5° | 119.9° |
| C5 | C4 | C13 | 120.5° | 120.1° |
| C4 | C5 | H1 | 110.1° | 109.5° |
| C4 | C5 | H2 | 110.1° | 109.4° |
| C4 | C13 | C14 | 120.8° | 120.0° |
| C4 | C13 | H5 | 119.6° | 120.0° |
| C | C1 | C14 | 121.0° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| C1 | C14 | C13 | 121.0° | 120.0° |
| C1 | C14 | H8 | 119.5° | 120.0° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C13 | C14 | H8 | 119.5° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H16 | 180.0° | 180.0° |
| C9 | N1 | C8 | C7 | 0.9° | 0.0° |
| N1 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | N1 | C8 | H3 | 179.1° | 180.0° |
| N1 | C9 | C10 | H4 | 179.7° | 180.0° |
| C8 | N1 | C9 | C10 | 1.5° | 0.1° |
| N1 | C8 | C7 | H3 | 180.0° | 180.0° |
| N1 | C8 | C7 | C11 | 1.6° | 0.0° |
| N1 | C8 | C7 | N | 176.9° | 180.0° |
| C8 | N1 | C9 | H16 | 178.5° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C7 | 2.7° | 0.1° |
| C9 | C10 | C11 | C12 | 173.9° | 179.9° |
| C8 | C7 | C11 | C10 | 3.3° | 0.0° |
| C8 | C7 | C11 | N | 178.4° | 180.0° |
| C8 | C7 | C11 | C12 | 173.2° | 179.9° |
| C8 | C7 | N | C6 | 84.0° | 24.8° |
| C8 | C7 | N | H12 | 96.0° | 155.3° |
| C10 | C11 | C7 | C12 | 176.5° | 180.0° |
| C10 | C11 | C7 | N | 175.2° | 179.9° |
| C10 | C11 | C12 | H13 | 91.7° | 90.0° |
| C10 | C11 | C12 | H14 | 148.2° | 30.0° |
| C10 | C11 | C12 | H15 | 28.2° | 150.0° |
| C11 | C10 | C9 | H16 | 179.7° | 179.9° |
| C11 | C7 | N | C6 | 97.6° | 155.2° |
| C11 | C7 | C8 | H3 | 178.5° | 180.0° |
| C7 | C11 | C10 | H4 | 177.3° | 179.9° |
| C11 | C7 | N | H12 | 82.4° | 24.7° |
| C7 | C11 | C12 | H13 | 91.9° | 90.0° |
| C7 | C11 | C12 | H14 | 28.2° | 150.0° |
| C7 | C11 | C12 | H15 | 148.1° | 29.9° |
| N | C7 | C11 | C12 | 8.3° | 0.1° |
| C7 | N | C6 | H12 | 180.0° | 179.9° |
| C7 | N | C6 | O | 7.6° | 5.5° |
| C7 | N | C6 | C5 | 170.7° | 174.5° |
| N | C7 | C8 | H3 | 3.1° | 0.0° |
| C12 | C11 | C10 | H4 | 6.1° | 0.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| N | C6 | O | C5 | 178.1° | 180.0° |
| N | C6 | C5 | C4 | 156.0° | 179.9° |
| N | C6 | C5 | H1 | 84.4° | 60.0° |
| N | C6 | C5 | H2 | 36.4° | 60.0° |
| O | C6 | C5 | C4 | 25.7° | 0.0° |
| O | C6 | C5 | H1 | 93.9° | 120.0° |
| O | C6 | C5 | H2 | 145.3° | 120.0° |
| O | C6 | N | H12 | 172.4° | 174.5° |
| C6 | C5 | C4 | C3 | 67.3° | 90.3° |
| C6 | C5 | C4 | H1 | 119.6° | 120.0° |
| C6 | C5 | C4 | H2 | 119.6° | 120.0° |
| C6 | C5 | C4 | C13 | 99.5° | 90.0° |
| C6 | C5 | H1 | H2 | 121.2° | 120.0° |
| C5 | C6 | N | H12 | 9.3° | 5.6° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 162.8° | 179.7° |
| C2 | C3 | C4 | C13 | 4.4° | 0.0° |
| C3 | C2 | C1 | C | 175.2° | 180.0° |
| C3 | C2 | C1 | C14 | 2.2° | 0.2° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | C13 | 166.9° | 179.7° |
| C3 | C4 | C13 | C14 | 3.7° | 0.3° |
| C3 | C4 | C5 | H1 | 173.1° | 29.7° |
| C3 | C4 | C5 | H2 | 52.2° | 149.7° |
| C3 | C4 | C13 | H5 | 176.3° | 179.7° |
| C4 | C3 | C2 | H7 | 178.5° | 180.0° |
| C2 | C1 | C | C14 | 177.3° | 179.8° |
| C2 | C1 | C14 | C13 | 2.9° | 0.5° |
| C1 | C2 | C3 | H6 | 178.5° | 180.0° |
| C2 | C1 | C14 | H8 | 177.1° | 180.0° |
| C2 | C1 | C | H9 | 88.6° | 90.0° |
| C2 | C1 | C | H10 | 151.3° | 149.9° |
| C2 | C1 | C | H11 | 31.4° | 30.0° |
| C5 | C4 | C13 | C14 | 163.4° | 180.0° |
| C4 | C5 | H1 | H2 | 121.2° | 120.0° |
| C5 | C4 | C13 | H5 | 16.6° | 0.0° |
| C5 | C4 | C3 | H6 | 17.2° | 0.3° |
| C4 | C13 | C14 | C1 | 0.1° | 0.6° |
| C4 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C4 | C5 | H1 | 20.1° | 150.0° |
| C13 | C4 | C5 | H2 | 140.9° | 30.0° |
| C13 | C4 | C3 | H6 | 175.6° | 180.0° |
| C4 | C13 | C14 | H8 | 180.0° | 180.0° |
| C | C1 | C14 | C13 | 174.5° | 179.7° |
| C | C1 | C2 | H7 | 4.8° | 0.0° |
| C | C1 | C14 | H8 | 5.5° | 0.3° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C14 | C13 | H8 | 180.0° | 179.4° |
| C1 | C14 | C13 | H5 | 179.9° | 179.4° |
| C14 | C1 | C2 | H7 | 177.8° | 179.8° |
| C14 | C1 | C | H9 | 88.6° | 89.8° |
| C14 | C1 | C | H10 | 31.4° | 30.3° |
| C14 | C1 | C | H11 | 151.4° | 150.2° |
| H4 | C10 | C9 | H16 | 0.3° | 0.1° |
| H5 | C13 | C14 | H8 | 0.1° | 0.0° |
| H6 | C3 | C2 | H7 | 1.5° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
