1NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.34Å | 1.34Å | |
| O1 | C11 | doub | 1.21Å | 1.19Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| F2 | C19 | sing | 1.40Å | 1.41Å | |
| N2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| F3 | C19 | sing | 1.40Å | 1.40Å | |
| N3 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| F4 | C19 | sing | 1.40Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.3° | 120.0° |
| F1 | C1 | C6 | 120.9° | 120.1° |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.0° | 120.1° |
| C1 | C6 | C7 | 121.2° | 119.9° |
| C7 | N1 | C8 | 126.1° | 124.4° |
| C7 | N1 | C11 | 124.0° | 124.3° |
| N1 | C7 | C6 | 113.7° | 109.5° |
| N1 | C7 | H7 | 108.1° | 109.5° |
| N1 | C7 | H7A | 107.1° | 109.5° |
| C8 | N1 | C11 | 109.9° | 111.3° |
| N1 | C8 | C9 | 105.1° | 105.5° |
| N1 | C8 | H8 | 111.0° | 110.2° |
| N1 | C8 | H8A | 111.9° | 110.3° |
| N1 | C11 | O1 | 124.0° | 125.0° |
| N1 | C11 | C10 | 111.5° | 110.1° |
| O1 | C11 | C10 | 124.5° | 124.9° |
| C2 | C3 | N2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| F2 | C19 | F3 | 107.5° | 109.5° |
| F2 | C19 | F4 | 113.2° | 109.4° |
| F2 | C19 | C12 | 112.2° | 109.5° |
| C3 | N2 | N3 | 122.1° | 126.1° |
| C3 | N2 | C18 | 129.3° | 126.1° |
| N2 | C3 | C4 | 120.6° | 120.0° |
| N3 | N2 | C18 | 108.4° | 107.8° |
| N2 | N3 | C12 | 108.2° | 108.3° |
| N2 | C18 | C13 | 107.4° | 107.8° |
| N2 | C18 | C17 | 128.4° | 128.1° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| F3 | C19 | F4 | 106.0° | 109.5° |
| F3 | C19 | C12 | 109.3° | 109.5° |
| N3 | C12 | C13 | 107.8° | 108.1° |
| N3 | C12 | C19 | 122.8° | 126.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| F4 | C19 | C12 | 108.5° | 109.5° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C6 | C7 | H7 | 108.1° | 109.5° |
| C6 | C7 | H7A | 107.1° | 109.5° |
| C8 | C9 | C10 | 102.2° | 101.7° |
| C9 | C8 | H8 | 111.0° | 110.2° |
| C9 | C8 | H8A | 111.9° | 110.2° |
| C8 | C9 | H9 | 112.0° | 111.0° |
| C8 | C9 | H9A | 113.5° | 111.0° |
| C9 | C10 | C11 | 100.8° | 104.3° |
| C10 | C9 | H9 | 111.9° | 110.9° |
| C10 | C9 | H9A | 113.5° | 111.0° |
| C9 | C10 | H10 | 112.5° | 110.5° |
| C9 | C10 | H10A | 114.3° | 110.5° |
| C11 | C10 | H10 | 112.5° | 110.7° |
| C11 | C10 | H10A | 114.3° | 110.3° |
| C13 | C12 | C19 | 129.3° | 125.9° |
| C12 | C13 | C14 | 128.7° | 127.9° |
| C12 | C13 | C18 | 108.1° | 108.0° |
| C14 | C13 | C18 | 123.2° | 124.1° |
| C13 | C14 | C15 | 110.3° | 108.4° |
| C13 | C14 | H14 | 109.2° | 109.7° |
| C13 | C14 | H14A | 109.0° | 109.7° |
| C13 | C18 | C17 | 124.2° | 124.2° |
| C14 | C15 | C16 | 111.6° | 109.6° |
| C15 | C14 | H14 | 109.2° | 109.7° |
| C15 | C14 | H14A | 109.0° | 109.7° |
| C14 | C15 | H15 | 108.7° | 109.5° |
| C14 | C15 | H15A | 108.2° | 109.4° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C16 | C15 | H15 | 108.8° | 109.5° |
| C16 | C15 | H15A | 108.3° | 109.5° |
| C15 | C16 | H16 | 109.0° | 109.5° |
| C15 | C16 | H16A | 108.7° | 109.5° |
| C16 | C17 | C18 | 109.9° | 108.4° |
| C17 | C16 | H16 | 109.0° | 109.4° |
| C17 | C16 | H16A | 108.7° | 109.5° |
| C16 | C17 | H17 | 109.3° | 109.7° |
| C16 | C17 | H17A | 109.2° | 109.7° |
| C18 | C17 | H17 | 109.3° | 109.9° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| H7 | C7 | H7A | 112.9° | 109.4° |
| H8 | C8 | H8A | 106.1° | 110.3° |
| H9 | C9 | H9A | 104.1° | 110.9° |
| H10 | C10 | H10A | 103.0° | 110.5° |
| H14 | C14 | H14A | 110.2° | 109.7° |
| H15 | C15 | H15A | 111.2° | 109.4° |
| H16 | C16 | H16A | 110.6° | 109.5° |
| H17 | C17 | H17A | 109.8° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.3° | 179.8° |
| F1 | C1 | C2 | C3 | 178.8° | 180.0° |
| F1 | C1 | C6 | C5 | 179.1° | 179.8° |
| F1 | C1 | C6 | C7 | 1.1° | 0.0° |
| F1 | C1 | C2 | H2 | 1.2° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N2 | 176.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | C7 | 178.2° | 179.7° |
| C1 | C6 | C7 | N1 | 56.3° | 80.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C6 | C5 | C4 | 0.8° | 0.4° |
| C1 | C6 | C5 | C7 | 178.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.5° | 179.8° |
| C1 | C6 | C5 | H5 | 179.2° | 179.8° |
| C1 | C6 | C7 | H7 | 176.3° | 40.0° |
| C1 | C6 | C7 | H7A | 61.9° | 159.9° |
| C7 | N1 | C8 | C11 | 179.5° | 179.7° |
| C7 | N1 | C11 | O1 | 12.5° | 0.4° |
| N1 | C7 | C6 | C5 | 125.7° | 99.8° |
| N1 | C7 | C6 | H7 | 120.0° | 120.0° |
| N1 | C7 | C6 | H7A | 118.1° | 120.0° |
| C7 | N1 | C8 | C9 | 170.4° | 163.0° |
| C7 | N1 | C11 | C10 | 168.1° | 179.4° |
| N1 | C7 | H7 | H7A | 118.2° | 120.0° |
| C7 | N1 | C8 | H8 | 50.4° | 44.0° |
| C7 | N1 | C8 | H8A | 67.9° | 78.0° |
| C8 | N1 | C11 | O1 | 167.0° | 179.3° |
| C8 | N1 | C7 | C6 | 59.2° | 90.0° |
| N1 | C8 | C9 | H8 | 120.0° | 119.0° |
| N1 | C8 | C9 | H8A | 121.7° | 119.0° |
| N1 | C8 | C9 | C10 | 25.7° | 25.4° |
| C8 | N1 | C11 | C10 | 12.4° | 0.8° |
| C8 | N1 | C7 | H7 | 60.8° | 150.0° |
| C8 | N1 | C7 | H7A | 177.4° | 30.0° |
| N1 | C8 | H8 | H8A | 121.8° | 122.0° |
| N1 | C8 | C9 | H9 | 94.2° | 92.7° |
| N1 | C8 | C9 | H9A | 148.3° | 143.5° |
| N1 | C11 | O1 | C10 | 179.4° | 179.8° |
| C11 | N1 | C7 | C6 | 121.3° | 90.3° |
| C11 | N1 | C8 | C9 | 9.1° | 17.3° |
| N1 | C11 | C10 | C9 | 28.4° | 15.8° |
| C11 | N1 | C7 | H7 | 118.7° | 29.7° |
| C11 | N1 | C7 | H7A | 3.2° | 149.7° |
| C11 | N1 | C8 | H8 | 129.1° | 136.3° |
| C11 | N1 | C8 | H8A | 112.6° | 101.7° |
| N1 | C11 | C10 | H10 | 148.4° | 134.7° |
| N1 | C11 | C10 | H10A | 94.6° | 102.7° |
| O1 | C11 | C10 | C9 | 151.1° | 164.0° |
| O1 | C11 | C10 | H10 | 31.1° | 45.2° |
| O1 | C11 | C10 | H10A | 85.9° | 77.4° |
| C2 | C3 | N2 | C4 | 175.5° | 179.9° |
| C2 | C3 | N2 | N3 | 34.4° | 137.8° |
| C2 | C3 | N2 | C18 | 150.3° | 41.7° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H4 | 177.9° | 179.9° |
| F2 | C19 | F3 | F4 | 121.4° | 120.0° |
| F2 | C19 | F3 | C12 | 121.9° | 120.0° |
| F2 | C19 | C12 | N3 | 164.9° | 5.0° |
| F2 | C19 | F4 | C12 | 125.2° | 120.0° |
| F2 | C19 | C12 | C13 | 16.5° | 175.0° |
| C3 | N2 | N3 | C18 | 176.2° | 179.6° |
| C3 | N2 | N3 | C12 | 177.9° | 179.9° |
| N2 | C3 | C4 | C5 | 177.5° | 179.9° |
| C3 | N2 | C18 | C13 | 177.8° | 180.0° |
| C3 | N2 | C18 | C17 | 3.9° | 0.9° |
| N2 | C3 | C2 | H2 | 3.1° | 0.1° |
| N2 | C3 | C4 | H4 | 2.5° | 0.0° |
| N3 | N2 | C3 | C4 | 141.1° | 42.2° |
| N2 | N3 | C12 | C13 | 0.7° | 0.0° |
| N2 | N3 | C12 | C19 | 179.6° | 180.0° |
| N3 | N2 | C18 | C13 | 1.9° | 0.4° |
| N3 | N2 | C18 | C17 | 179.8° | 179.4° |
| C18 | N2 | C3 | C4 | 34.3° | 138.2° |
| C18 | N2 | N3 | C12 | 1.6° | 0.2° |
| N2 | C18 | C13 | C12 | 1.5° | 0.4° |
| N2 | C18 | C13 | C14 | 179.8° | 180.0° |
| N2 | C18 | C13 | C17 | 178.4° | 179.1° |
| N2 | C18 | C17 | C16 | 165.3° | 162.9° |
| N2 | C18 | C17 | H17 | 74.7° | 43.1° |
| N2 | C18 | C17 | H17A | 45.4° | 77.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.8° | 0.2° |
| C4 | C3 | C2 | H2 | 178.6° | 179.9° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| F3 | C19 | C12 | N3 | 76.1° | 115.0° |
| F3 | C19 | F4 | C12 | 117.2° | 120.0° |
| F3 | C19 | C12 | C13 | 102.6° | 65.0° |
| N3 | C12 | C19 | F4 | 39.0° | 125.0° |
| N3 | C12 | C13 | C19 | 178.8° | 180.0° |
| N3 | C12 | C13 | C14 | 179.1° | 179.8° |
| N3 | C12 | C13 | C18 | 0.5° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 178.9° | 179.7° |
| F4 | C19 | C12 | C13 | 142.3° | 55.0° |
| C6 | C5 | C4 | H4 | 178.2° | 179.7° |
| C5 | C6 | C7 | H7 | 5.7° | 140.2° |
| C5 | C6 | C7 | H7A | 116.2° | 20.2° |
| C7 | C6 | C5 | H5 | 1.1° | 0.1° |
| C6 | C7 | H7 | H7A | 118.3° | 120.0° |
| C8 | C9 | C10 | H9 | 120.0° | 118.1° |
| C8 | C9 | C10 | H9A | 122.6° | 118.1° |
| C8 | C9 | C10 | C11 | 31.1° | 24.6° |
| C9 | C8 | H8 | H8A | 121.8° | 122.0° |
| C8 | C9 | H9 | H9A | 123.0° | 123.9° |
| C8 | C9 | C10 | H10 | 151.1° | 143.5° |
| C8 | C9 | C10 | H10A | 91.9° | 93.9° |
| C9 | C10 | C11 | H10 | 120.0° | 118.8° |
| C9 | C10 | C11 | H10A | 123.0° | 118.6° |
| C10 | C9 | C8 | H8 | 145.7° | 144.4° |
| C10 | C9 | C8 | H8A | 95.9° | 93.6° |
| C10 | C9 | H9 | H9A | 122.9° | 123.8° |
| C9 | C10 | H10 | H10A | 123.5° | 122.6° |
| C11 | C10 | C9 | H9 | 88.9° | 93.5° |
| C11 | C10 | C9 | H9A | 153.7° | 142.7° |
| C11 | C10 | H10 | H10A | 123.5° | 122.4° |
| C12 | C13 | C14 | C18 | 178.4° | 179.6° |
| C12 | C13 | C14 | C15 | 165.7° | 163.4° |
| C12 | C13 | C18 | C17 | 179.9° | 179.5° |
| C12 | C13 | C14 | H14 | 45.7° | 76.9° |
| C12 | C13 | C14 | H14A | 74.6° | 43.6° |
| C19 | C12 | C13 | C14 | 0.3° | 0.1° |
| C19 | C12 | C13 | C18 | 178.3° | 179.8° |
| C13 | C14 | C15 | H14 | 120.0° | 119.7° |
| C13 | C14 | C15 | H14A | 119.6° | 119.8° |
| C13 | C14 | C15 | C16 | 46.4° | 49.9° |
| C14 | C13 | C18 | C17 | 1.4° | 0.9° |
| C13 | C14 | H14 | H14A | 119.6° | 120.6° |
| C13 | C14 | C15 | H15 | 73.7° | 170.0° |
| C13 | C14 | C15 | H15A | 165.4° | 70.1° |
| C18 | C13 | C14 | C15 | 15.9° | 16.2° |
| C13 | C18 | C17 | C16 | 16.7° | 16.0° |
| C18 | C13 | C14 | H14 | 135.9° | 103.5° |
| C18 | C13 | C14 | H14A | 103.8° | 135.9° |
| C13 | C18 | C17 | H17 | 103.3° | 135.8° |
| C13 | C18 | C17 | H17A | 136.6° | 103.6° |
| C14 | C15 | C16 | H15 | 120.0° | 120.1° |
| C14 | C15 | C16 | H15A | 119.1° | 120.0° |
| C14 | C15 | C16 | C17 | 64.3° | 70.3° |
| C15 | C14 | H14 | H14A | 119.7° | 120.6° |
| C14 | C15 | H15 | H15A | 119.1° | 119.9° |
| C14 | C15 | C16 | H16 | 175.7° | 49.7° |
| C14 | C15 | C16 | H16A | 55.1° | 169.7° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 119.4° | 120.0° |
| C15 | C16 | C17 | C18 | 46.6° | 49.7° |
| C16 | C15 | C14 | H14 | 166.3° | 69.8° |
| C16 | C15 | C14 | H14A | 73.3° | 169.7° |
| C16 | C15 | H15 | H15A | 119.1° | 120.0° |
| C15 | C16 | H16 | H16A | 119.4° | 120.0° |
| C15 | C16 | C17 | H17 | 73.4° | 169.6° |
| C15 | C16 | C17 | H17A | 166.5° | 69.8° |
| C16 | C17 | C18 | H17 | 120.0° | 119.8° |
| C16 | C17 | C18 | H17A | 119.8° | 119.6° |
| C17 | C16 | C15 | H15 | 55.7° | 169.7° |
| C17 | C16 | C15 | H15A | 176.6° | 49.8° |
| C17 | C16 | H16 | H16A | 119.4° | 120.0° |
| C16 | C17 | H17 | H17A | 119.8° | 120.5° |
| C18 | C17 | C16 | H16 | 166.6° | 70.3° |
| C18 | C17 | C16 | H16A | 72.8° | 169.7° |
| C18 | C17 | H17 | H17A | 119.8° | 120.4° |
| H4 | C4 | C5 | H5 | 1.8° | 0.1° |
| H8 | C8 | C9 | H9 | 25.7° | 26.3° |
| H8 | C8 | C9 | H9A | 91.7° | 97.5° |
| H8A | C8 | C9 | H9 | 144.1° | 148.3° |
| H8A | C8 | C9 | H9A | 26.6° | 24.5° |
| H9 | C9 | C10 | H10 | 31.1° | 25.4° |
| H9 | C9 | C10 | H10A | 148.1° | 148.0° |
| H9A | C9 | C10 | H10 | 86.3° | 98.4° |
| H9A | C9 | C10 | H10A | 30.7° | 24.3° |
| H14 | C14 | C15 | H15 | 46.3° | 50.3° |
| H14 | C14 | C15 | H15A | 74.6° | 170.2° |
| H14A | C14 | C15 | H15 | 166.7° | 70.2° |
| H14A | C14 | C15 | H15A | 45.8° | 49.6° |
| H15 | C15 | C16 | H16 | 64.3° | 70.4° |
| H15 | C15 | C16 | H16A | 175.1° | 49.6° |
| H15A | C15 | C16 | H16 | 56.7° | 169.7° |
| H15A | C15 | C16 | H16A | 64.0° | 70.3° |
| H16 | C16 | C17 | H17 | 46.6° | 49.7° |
| H16 | C16 | C17 | H17A | 73.5° | 170.2° |
| H16A | C16 | C17 | H17 | 167.2° | 70.3° |
| H16A | C16 | C17 | H17A | 47.1° | 50.3° |
