K46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | N2 | sing | 1.40Å | 1.38Å | |
| N1 | C10 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | F1 | sing | 1.40Å | 1.32Å | |
| C16 | F2 | sing | 1.40Å | 1.34Å | |
| C16 | F3 | sing | 1.40Å | 1.34Å | |
| C8 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C17 | sing | 1.35Å | 1.33Å | |
| C17 | O1 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | N1 | 120.9° | 119.1° |
| C1 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C3 | C4 | H3 | 119.6° | 120.0° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C4 | C5 | N2 | 119.6° | 119.9° |
| C5 | C4 | H3 | 119.5° | 119.9° |
| C5 | C6 | C1 | 119.6° | 119.6° |
| C5 | C6 | C7 | 119.3° | 119.0° |
| C6 | C5 | N2 | 121.2° | 119.9° |
| C7 | C8 | C9 | 110.3° | 108.9° |
| C8 | C7 | C6 | 114.8° | 110.5° |
| C7 | C8 | N3 | 110.1° | 109.6° |
| C8 | C7 | H5 | 108.1° | 109.5° |
| C8 | C7 | H4 | 108.1° | 109.1° |
| C7 | C8 | H6 | 104.4° | 109.6° |
| C8 | C9 | N1 | 108.2° | 107.8° |
| C9 | C8 | N3 | 121.1° | 109.3° |
| C9 | C8 | H6 | 104.4° | 109.8° |
| C8 | C9 | H7 | 109.8° | 109.8° |
| C8 | C9 | H8 | 109.8° | 109.8° |
| C9 | N1 | C1 | 119.4° | 118.9° |
| C9 | N1 | C10 | 118.1° | 120.5° |
| N1 | C9 | H7 | 109.8° | 109.8° |
| N1 | C9 | H8 | 109.8° | 109.7° |
| C6 | C1 | N1 | 118.8° | 120.9° |
| C1 | C6 | C7 | 121.1° | 121.5° |
| C1 | N1 | C10 | 122.4° | 120.6° |
| C6 | C7 | H5 | 108.1° | 109.3° |
| C6 | C7 | H4 | 108.1° | 109.2° |
| C5 | N2 | H9 | 109.5° | 120.0° |
| C5 | N2 | H10 | 109.5° | 120.0° |
| N1 | C10 | C11 | 120.4° | 120.0° |
| N1 | C10 | C15 | 120.4° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C12 | C11 | C10 | 120.3° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.1° |
| C12 | C13 | C16 | 120.6° | 119.9° |
| C13 | C12 | H12 | 119.6° | 119.9° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C14 | C13 | C16 | 120.7° | 120.0° |
| C13 | C14 | H13 | 119.6° | 119.9° |
| C14 | C15 | C10 | 120.3° | 119.9° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C15 | C14 | H13 | 119.6° | 120.0° |
| C11 | C10 | C15 | 119.0° | 119.9° |
| C10 | C11 | H11 | 119.9° | 120.1° |
| C10 | C15 | H14 | 119.9° | 120.1° |
| C13 | C16 | F1 | 111.9° | 109.5° |
| C13 | C16 | F2 | 113.2° | 109.4° |
| C13 | C16 | F3 | 112.8° | 109.4° |
| F1 | C16 | F2 | 105.1° | 109.5° |
| F1 | C16 | F3 | 106.7° | 109.5° |
| F2 | C16 | F3 | 106.5° | 109.5° |
| C8 | N3 | C17 | 122.1° | 120.0° |
| C8 | N3 | H15 | 119.0° | 120.0° |
| N3 | C8 | H6 | 105.0° | 109.7° |
| N3 | C17 | O1 | 122.2° | 120.0° |
| N3 | C17 | C18 | 115.9° | 120.0° |
| C17 | N3 | H15 | 118.9° | 120.0° |
| O1 | C17 | C18 | 121.9° | 120.0° |
| C17 | C18 | C19 | 111.6° | 109.5° |
| C17 | C18 | H16 | 108.9° | 109.5° |
| C17 | C18 | H19 | 108.9° | 109.5° |
| C19 | C18 | H16 | 108.9° | 109.5° |
| C19 | C18 | H19 | 108.9° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| H5 | C7 | H4 | 109.5° | 109.3° |
| H7 | C9 | H8 | 109.5° | 109.9° |
| H9 | N2 | H10 | 109.4° | 120.0° |
| H16 | C18 | H19 | 109.5° | 109.5° |
| H17 | C19 | H20 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H20 | C19 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | N1 | C9 | 159.1° | 166.9° |
| C2 | C1 | C6 | N1 | 179.6° | 179.8° |
| C2 | C1 | C6 | C7 | 178.9° | 179.6° |
| C2 | C1 | N1 | C10 | 24.1° | 13.4° |
| C1 | C2 | C3 | H2 | 179.0° | 179.9° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.2° |
| C3 | C2 | C1 | N1 | 178.8° | 179.6° |
| C2 | C3 | C4 | H3 | 179.5° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | N2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 179.0° | 180.0° |
| C4 | C5 | C6 | N2 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.2° |
| C4 | C5 | C6 | C7 | 179.5° | 179.7° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| C4 | C5 | N2 | H9 | 180.0° | 0.0° |
| C4 | C5 | N2 | H10 | 60.0° | 180.0° |
| C5 | C6 | C7 | C8 | 169.4° | 159.1° |
| C5 | C6 | C1 | C7 | 179.0° | 179.9° |
| C5 | C6 | C1 | N1 | 179.5° | 179.5° |
| C6 | C5 | C4 | H3 | 179.7° | 179.9° |
| C5 | C6 | C7 | H5 | 48.6° | 80.3° |
| C5 | C6 | C7 | H4 | 69.8° | 39.2° |
| C6 | C5 | N2 | H9 | 0.0° | 180.0° |
| C6 | C5 | N2 | H10 | 120.0° | 0.0° |
| C7 | C8 | C9 | N3 | 130.6° | 119.7° |
| C7 | C8 | C9 | H6 | 111.6° | 119.9° |
| C7 | C8 | C9 | N1 | 58.5° | 63.2° |
| C8 | C7 | C6 | C1 | 9.6° | 21.0° |
| C8 | C7 | C6 | H5 | 120.8° | 120.5° |
| C8 | C7 | C6 | H4 | 120.8° | 119.9° |
| C7 | C8 | N3 | H6 | 111.8° | 120.4° |
| C7 | C8 | N3 | C17 | 102.3° | 85.1° |
| C7 | C8 | N3 | H15 | 77.7° | 95.0° |
| C8 | C7 | H5 | H4 | 117.5° | 119.4° |
| C7 | C8 | C9 | H7 | 61.3° | 177.2° |
| C7 | C8 | C9 | H8 | 178.2° | 56.3° |
| C8 | C9 | N1 | H7 | 119.8° | 119.6° |
| C8 | C9 | N1 | H8 | 119.8° | 119.5° |
| C8 | C9 | N1 | C1 | 50.8° | 44.4° |
| C9 | C8 | C7 | C6 | 39.9° | 51.6° |
| C8 | C9 | N1 | C10 | 126.1° | 135.3° |
| C9 | C8 | N3 | H6 | 117.5° | 120.4° |
| C9 | C8 | N3 | C17 | 127.0° | 155.7° |
| C9 | C8 | N3 | H15 | 53.0° | 24.2° |
| C9 | C8 | C7 | H5 | 160.7° | 68.8° |
| C9 | C8 | C7 | H4 | 80.9° | 171.6° |
| C8 | C9 | H7 | H8 | 120.6° | 120.8° |
| C9 | N1 | C1 | C6 | 20.5° | 13.4° |
| C9 | N1 | C1 | C10 | 176.8° | 179.7° |
| C9 | N1 | C10 | C11 | 138.6° | 112.2° |
| C9 | N1 | C10 | C15 | 46.8° | 67.6° |
| N1 | C9 | C8 | N3 | 171.0° | 177.1° |
| N1 | C9 | C8 | H6 | 53.1° | 56.7° |
| N1 | C9 | H7 | H8 | 120.6° | 120.8° |
| C1 | C6 | C5 | N2 | 179.6° | 179.9° |
| C6 | C1 | N1 | C10 | 156.3° | 166.3° |
| C1 | C6 | C7 | H5 | 130.4° | 99.6° |
| C1 | C6 | C7 | H4 | 111.2° | 140.9° |
| C6 | C1 | C2 | H1 | 179.2° | 179.9° |
| N1 | C1 | C6 | C7 | 1.5° | 0.6° |
| C1 | N1 | C10 | C11 | 38.3° | 67.5° |
| C1 | N1 | C10 | C15 | 136.4° | 112.7° |
| N1 | C1 | C2 | H1 | 1.2° | 0.4° |
| C1 | N1 | C9 | H7 | 69.0° | 164.0° |
| C1 | N1 | C9 | H8 | 170.6° | 75.1° |
| C7 | C6 | C5 | N2 | 0.6° | 0.2° |
| C6 | C7 | C8 | N3 | 176.0° | 171.1° |
| C6 | C7 | H5 | H4 | 117.6° | 119.5° |
| C6 | C7 | C8 | H6 | 71.7° | 68.5° |
| N2 | C5 | C4 | H3 | 0.2° | 0.1° |
| C5 | N2 | H9 | H10 | 120.0° | 180.0° |
| N1 | C10 | C11 | C12 | 171.3° | 180.0° |
| N1 | C10 | C15 | C14 | 172.3° | 180.0° |
| N1 | C10 | C11 | C15 | 174.7° | 179.7° |
| N1 | C10 | C15 | H14 | 7.7° | 0.1° |
| C10 | N1 | C9 | H7 | 114.1° | 15.7° |
| C10 | N1 | C9 | H8 | 6.3° | 105.2° |
| N1 | C10 | C11 | H11 | 8.7° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.4° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 3.4° | 0.3° |
| C11 | C12 | C13 | C16 | 177.3° | 179.9° |
| C12 | C13 | C14 | C16 | 176.8° | 179.6° |
| C12 | C13 | C14 | C15 | 1.4° | 0.4° |
| C13 | C12 | C11 | C10 | 2.0° | 0.1° |
| C12 | C13 | C16 | F1 | 79.8° | 89.6° |
| C12 | C13 | C16 | F2 | 38.7° | 30.4° |
| C12 | C13 | C16 | F3 | 159.8° | 150.3° |
| C13 | C12 | C11 | H11 | 178.0° | 180.0° |
| C12 | C13 | C14 | H13 | 178.5° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C13 | C16 | F1 | 96.9° | 89.9° |
| C14 | C13 | C16 | F2 | 144.5° | 150.0° |
| C14 | C13 | C16 | F3 | 23.4° | 30.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 179.5° | 179.7° |
| C14 | C15 | C10 | C11 | 2.4° | 0.3° |
| C14 | C15 | C10 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C16 | 178.3° | 179.9° |
| C11 | C10 | C15 | H14 | 177.6° | 179.8° |
| C10 | C11 | C12 | H12 | 178.0° | 180.0° |
| C15 | C10 | C11 | H11 | 176.6° | 179.7° |
| C10 | C15 | C14 | H13 | 180.0° | 179.7° |
| C13 | C16 | F1 | F2 | 123.3° | 120.0° |
| C13 | C16 | F1 | F3 | 123.8° | 120.0° |
| C13 | C16 | F2 | F3 | 124.6° | 119.9° |
| C16 | C13 | C12 | H12 | 2.7° | 0.2° |
| C16 | C13 | C14 | H13 | 1.7° | 0.4° |
| F1 | C16 | F2 | F3 | 113.0° | 120.0° |
| C8 | N3 | C17 | H15 | 180.0° | 180.0° |
| C8 | N3 | C17 | O1 | 15.8° | 0.1° |
| C8 | N3 | C17 | C18 | 163.9° | 180.0° |
| N3 | C8 | C7 | H5 | 63.2° | 50.7° |
| N3 | C8 | C7 | H4 | 55.2° | 68.9° |
| N3 | C8 | C9 | H7 | 69.2° | 57.5° |
| N3 | C8 | C9 | H8 | 51.2° | 63.4° |
| N3 | C17 | O1 | C18 | 179.7° | 179.9° |
| N3 | C17 | C18 | C19 | 174.7° | 180.0° |
| C17 | N3 | C8 | H6 | 9.5° | 35.3° |
| N3 | C17 | C18 | H16 | 65.0° | 60.0° |
| N3 | C17 | C18 | H19 | 54.3° | 60.0° |
| O1 | C17 | C18 | C19 | 5.0° | 0.0° |
| O1 | C17 | N3 | H15 | 164.2° | 180.0° |
| O1 | C17 | C18 | H16 | 115.3° | 120.1° |
| O1 | C17 | C18 | H19 | 125.4° | 120.0° |
| C17 | C18 | C19 | H16 | 120.3° | 120.0° |
| C17 | C18 | C19 | H19 | 120.3° | 120.0° |
| C18 | C17 | N3 | H15 | 16.1° | 0.0° |
| C17 | C18 | H16 | H19 | 119.0° | 120.0° |
| C17 | C18 | C19 | H17 | 180.0° | 60.0° |
| C17 | C18 | C19 | H20 | 60.0° | 60.0° |
| C17 | C18 | C19 | H18 | 60.0° | 180.0° |
| C19 | C18 | H16 | H19 | 119.0° | 120.0° |
| C18 | C19 | H17 | H20 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| C18 | C19 | H20 | H18 | 120.0° | 120.0° |
| H15 | N3 | C8 | H6 | 170.5° | 144.7° |
| H3 | C4 | C3 | H2 | 0.5° | 0.1° |
| H5 | C7 | C8 | H6 | 49.1° | 171.1° |
| H4 | C7 | C8 | H6 | 167.5° | 51.6° |
| H6 | C8 | C9 | H7 | 172.9° | 62.9° |
| H6 | C8 | C9 | H8 | 66.6° | 176.2° |
| H14 | C15 | C14 | H13 | 0.0° | 0.2° |
| H1 | C2 | C3 | H2 | 1.0° | 0.0° |
| H11 | C11 | C12 | H12 | 2.0° | 0.1° |
| H16 | C18 | C19 | H17 | 59.7° | 180.0° |
| H16 | C18 | C19 | H20 | 179.7° | 60.0° |
| H16 | C18 | C19 | H18 | 60.3° | 60.0° |
| H19 | C18 | C19 | H17 | 59.7° | 60.0° |
| H19 | C18 | C19 | H20 | 60.3° | 180.0° |
| H19 | C18 | C19 | H18 | 179.7° | 60.0° |
| H17 | C19 | H20 | H18 | 120.0° | 119.9° |
