9K2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C13 | sing | 1.35Å | 1.37Å | |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.43Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 117.6° | 120.1° |
| C16 | C15 | C10 | 121.5° | 120.0° |
| C15 | C16 | H8 | 109.5° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.4° | 109.5° |
| C15 | C14 | C13 | 122.5° | 120.1° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C15 | C14 | H11 | 118.8° | 119.9° |
| C14 | C13 | F | 119.4° | 119.9° |
| C14 | C13 | C12 | 118.2° | 120.2° |
| C13 | C14 | H11 | 118.8° | 119.9° |
| C5 | C6 | C7 | 124.8° | 120.7° |
| C6 | C5 | C4 | 117.7° | 120.2° |
| C5 | C6 | H4 | 117.6° | 119.7° |
| C6 | C5 | H12 | 121.1° | 119.9° |
| C6 | C7 | C10 | 123.7° | 119.9° |
| C6 | C7 | C8 | 116.6° | 120.3° |
| C7 | C6 | H4 | 117.6° | 119.6° |
| C15 | C10 | C7 | 129.3° | 120.1° |
| C15 | C10 | C11 | 117.3° | 119.8° |
| F | C13 | C12 | 122.3° | 120.0° |
| C5 | C4 | N2 | 130.1° | 133.6° |
| C5 | C4 | C9 | 121.2° | 119.7° |
| C4 | C5 | H12 | 121.1° | 119.9° |
| C13 | C12 | C11 | 118.9° | 120.1° |
| C13 | C12 | H7 | 120.5° | 119.9° |
| C7 | C10 | C11 | 113.4° | 120.1° |
| C10 | C7 | C8 | 118.4° | 119.9° |
| C10 | C11 | C12 | 122.2° | 119.9° |
| C10 | C11 | H6 | 118.9° | 120.0° |
| C7 | C8 | C9 | 117.2° | 119.4° |
| C7 | C8 | H5 | 121.4° | 120.3° |
| C12 | C11 | H6 | 118.9° | 120.1° |
| C11 | C12 | H7 | 120.5° | 120.0° |
| N2 | C4 | C9 | 108.7° | 106.7° |
| C4 | N2 | N1 | 106.9° | 109.1° |
| C4 | N2 | H1 | 126.6° | 125.4° |
| C4 | C9 | C8 | 121.7° | 119.8° |
| C4 | C9 | C3 | 108.1° | 106.3° |
| N2 | N1 | C3 | 112.9° | 110.1° |
| N1 | N2 | H1 | 126.6° | 125.4° |
| C8 | C9 | C3 | 130.2° | 133.9° |
| C9 | C8 | H5 | 121.4° | 120.3° |
| C9 | C3 | N1 | 103.4° | 107.8° |
| C9 | C3 | C2 | 130.6° | 126.1° |
| N1 | C3 | C2 | 125.9° | 126.1° |
| C3 | C2 | N | 104.6° | 109.4° |
| C3 | C2 | H2 | 110.7° | 109.5° |
| C3 | C2 | H3 | 110.7° | 109.5° |
| C | N | C2 | 121.9° | 111.0° |
| C | N | C1 | 112.9° | 111.0° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.4° |
| C2 | N | C1 | 121.8° | 111.0° |
| N | C2 | H2 | 110.7° | 109.5° |
| N | C2 | H3 | 110.7° | 109.5° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.4° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.4° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | C10 | 177.2° | 179.4° |
| C16 | C15 | C14 | C13 | 179.5° | 180.0° |
| C16 | C15 | C10 | C7 | 2.3° | 0.3° |
| C16 | C15 | C10 | C11 | 179.8° | 179.9° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H10 | 119.9° | 120.0° |
| C16 | C15 | C14 | H11 | 0.6° | 0.6° |
| C15 | C14 | C13 | H11 | 180.0° | 179.4° |
| C15 | C14 | C13 | F | 179.6° | 179.7° |
| C15 | C14 | C13 | C12 | 1.4° | 0.3° |
| C14 | C15 | C10 | C7 | 179.4° | 179.7° |
| C14 | C15 | C10 | C11 | 3.1° | 0.5° |
| C14 | C15 | C16 | H8 | 91.3° | 95.4° |
| C14 | C15 | C16 | H9 | 148.7° | 144.7° |
| C14 | C15 | C16 | H10 | 28.7° | 24.6° |
| C13 | C14 | C15 | C10 | 3.3° | 0.6° |
| C14 | C13 | F | C12 | 178.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H7 | 179.6° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 176.7° | 179.9° |
| C5 | C6 | C7 | C8 | 10.2° | 0.0° |
| C6 | C5 | C4 | N2 | 176.1° | 180.0° |
| C6 | C5 | C4 | C9 | 3.3° | 0.0° |
| C6 | C7 | C10 | C15 | 61.6° | 55.8° |
| C7 | C6 | C5 | C4 | 6.9° | 0.0° |
| C6 | C7 | C10 | C8 | 166.3° | 179.9° |
| C6 | C7 | C10 | C11 | 120.8° | 124.0° |
| C6 | C7 | C8 | C9 | 9.7° | 0.0° |
| C6 | C7 | C8 | H5 | 170.3° | 180.0° |
| C7 | C6 | C5 | H12 | 173.2° | 180.0° |
| C15 | C10 | C7 | C11 | 177.6° | 179.8° |
| C15 | C10 | C7 | C8 | 132.1° | 124.3° |
| C15 | C10 | C11 | C12 | 1.2° | 0.2° |
| C15 | C10 | C11 | H6 | 178.8° | 179.7° |
| C10 | C15 | C16 | H8 | 91.5° | 85.2° |
| C10 | C15 | C16 | H9 | 28.5° | 34.7° |
| C10 | C15 | C16 | H10 | 148.5° | 154.8° |
| C10 | C15 | C14 | H11 | 176.7° | 180.0° |
| F | C13 | C12 | C11 | 178.5° | 180.0° |
| F | C13 | C12 | H7 | 1.5° | 0.0° |
| F | C13 | C14 | H11 | 0.4° | 0.3° |
| C5 | C4 | N2 | C9 | 179.5° | 179.9° |
| C5 | C4 | N2 | N1 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 3.8° | 0.0° |
| C5 | C4 | C9 | C3 | 178.6° | 180.0° |
| C4 | C5 | C6 | H4 | 173.1° | 180.0° |
| C5 | C4 | N2 | H1 | 0.1° | 0.1° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H6 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 178.5° | 179.7° |
| C7 | C10 | C11 | C12 | 179.1° | 180.0° |
| C10 | C7 | C8 | C9 | 176.9° | 179.9° |
| C10 | C7 | C6 | H4 | 3.3° | 0.1° |
| C10 | C7 | C8 | H5 | 3.1° | 0.1° |
| C7 | C10 | C11 | H6 | 0.9° | 0.1° |
| C11 | C10 | C7 | C8 | 45.5° | 55.9° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C7 | C8 | C9 | C4 | 7.0° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C3 | 175.8° | 180.0° |
| C8 | C7 | C6 | H4 | 169.8° | 180.0° |
| C4 | N2 | N1 | H1 | 180.0° | 179.9° |
| N2 | C4 | C9 | C8 | 175.8° | 180.0° |
| N2 | C4 | C9 | C3 | 1.9° | 0.0° |
| C4 | N2 | N1 | C3 | 1.0° | 0.0° |
| N2 | C4 | C5 | H12 | 3.9° | 0.0° |
| C9 | C4 | N2 | N1 | 0.6° | 0.0° |
| C4 | C9 | C8 | C3 | 177.1° | 180.0° |
| C4 | C9 | C3 | N1 | 2.4° | 0.0° |
| C4 | C9 | C3 | C2 | 178.0° | 180.0° |
| C4 | C9 | C8 | H5 | 173.0° | 180.0° |
| C9 | C4 | C5 | H12 | 176.7° | 180.0° |
| C9 | C4 | N2 | H1 | 179.4° | 179.9° |
| N2 | N1 | C3 | C9 | 2.1° | 0.0° |
| N2 | N1 | C3 | C2 | 177.9° | 180.0° |
| C8 | C9 | C3 | N1 | 175.0° | 180.0° |
| C8 | C9 | C3 | C2 | 0.5° | 0.0° |
| C9 | C3 | N1 | C2 | 175.8° | 180.0° |
| C9 | C3 | C2 | N | 91.5° | 90.0° |
| C9 | C3 | C2 | H2 | 149.3° | 30.0° |
| C9 | C3 | C2 | H3 | 27.7° | 150.0° |
| C3 | C9 | C8 | H5 | 4.1° | 0.0° |
| N1 | C3 | C2 | N | 83.2° | 90.0° |
| N1 | C3 | C2 | H2 | 36.0° | 150.0° |
| N1 | C3 | C2 | H3 | 157.6° | 30.0° |
| C3 | N1 | N2 | H1 | 179.0° | 179.9° |
| C3 | C2 | N | C | 72.9° | 170.0° |
| C3 | C2 | N | H2 | 119.2° | 120.0° |
| C3 | C2 | N | H3 | 119.2° | 119.9° |
| C3 | C2 | N | C1 | 84.7° | 66.1° |
| C3 | C2 | H2 | H3 | 122.3° | 120.0° |
| C | N | C2 | C1 | 157.6° | 123.9° |
| C | N | C2 | H2 | 167.8° | 70.0° |
| C | N | C2 | H3 | 46.3° | 50.0° |
| C | N | C1 | H14 | 180.0° | 63.9° |
| C | N | C1 | H15 | 60.0° | 56.1° |
| C | N | C1 | H16 | 60.0° | 176.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 119.9° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C2 | H2 | H3 | 122.3° | 120.0° |
| C2 | N | C1 | H14 | 20.5° | 60.0° |
| C2 | N | C1 | H15 | 140.6° | 180.0° |
| C2 | N | C1 | H16 | 99.4° | 60.1° |
| C2 | N | C | H17 | 180.0° | 60.0° |
| C2 | N | C | H18 | 60.0° | 180.0° |
| C2 | N | C | H19 | 60.0° | 59.9° |
| C1 | N | C2 | H2 | 34.6° | 53.9° |
| C1 | N | C2 | H3 | 156.2° | 173.9° |
| N | C1 | H14 | H15 | 120.0° | 120.1° |
| N | C1 | H14 | H16 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 119.9° |
| C1 | N | C | H17 | 20.6° | 176.1° |
| C1 | N | C | H18 | 140.6° | 56.1° |
| C1 | N | C | H19 | 99.4° | 64.0° |
| H4 | C6 | C5 | H12 | 6.8° | 0.0° |
| H6 | C11 | C12 | H7 | 0.5° | 0.1° |
| H8 | C16 | H9 | H10 | 120.0° | 120.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
