JJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.40Å | 1.32Å | |
| C24 | F27 | sing | 1.40Å | 1.32Å | |
| C24 | F26 | sing | 1.40Å | 1.31Å | |
| C24 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | C3 | sing | 1.34Å | 1.35Å | |
| N4 | C5 | sing | 1.36Å | 1.37Å | |
| C3 | O29 | doub | 1.22Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| C5 | C28 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.36Å | 1.36Å | |
| C6 | C15 | sing | 1.40Å | 1.49Å | |
| C6 | C1 | sing | 1.52Å | 1.50Å | |
| C15 | O16 | doub | 1.21Å | 1.23Å | |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.41Å | Aromatic |
| N9 | C10 | sing | 1.33Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.43Å | 1.29Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N14 | trip | 1.14Å | 1.16Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | F27 | 110.2° | 109.5° |
| F25 | C24 | F26 | 107.8° | 109.5° |
| F25 | C24 | C20 | 111.7° | 109.4° |
| F27 | C24 | F26 | 107.4° | 109.5° |
| F27 | C24 | C20 | 108.4° | 109.5° |
| F26 | C24 | C20 | 111.2° | 109.5° |
| C24 | C20 | C21 | 120.3° | 120.0° |
| C24 | C20 | C19 | 119.9° | 119.9° |
| C21 | C20 | C19 | 119.9° | 120.1° |
| C20 | C21 | C22 | 121.6° | 120.2° |
| C20 | C21 | H21 | 119.2° | 119.9° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C21 | C22 | C23 | 118.4° | 120.1° |
| C22 | C21 | H21 | 119.2° | 120.0° |
| C21 | C22 | H22 | 120.8° | 120.0° |
| C22 | C23 | C18 | 120.7° | 120.0° |
| C23 | C22 | H22 | 120.8° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C23 | C18 | C19 | 119.8° | 119.9° |
| C23 | C18 | N4 | 121.1° | 120.1° |
| C18 | C23 | H23 | 119.6° | 120.0° |
| C19 | C18 | N4 | 119.1° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C18 | N4 | C3 | 116.3° | 118.2° |
| C18 | N4 | C5 | 122.0° | 118.2° |
| C3 | N4 | C5 | 121.4° | 123.7° |
| N4 | C3 | O29 | 119.3° | 118.9° |
| N4 | C3 | N2 | 119.8° | 122.3° |
| N4 | C5 | C28 | 118.0° | 119.5° |
| N4 | C5 | C6 | 120.6° | 121.0° |
| O29 | C3 | N2 | 120.9° | 118.8° |
| C3 | N2 | C1 | 120.2° | 118.4° |
| C3 | N2 | H2 | 119.9° | 120.8° |
| C28 | C5 | C6 | 121.5° | 119.5° |
| C5 | C28 | H281 | 109.5° | 109.5° |
| C5 | C28 | H282 | 109.5° | 109.5° |
| C5 | C28 | H283 | 109.5° | 109.5° |
| C5 | C6 | C15 | 125.0° | 121.1° |
| C5 | C6 | C1 | 119.2° | 117.7° |
| C15 | C6 | C1 | 115.8° | 121.2° |
| C6 | C15 | O16 | 121.8° | 120.1° |
| C6 | C15 | C17 | 118.7° | 120.0° |
| C6 | C1 | N2 | 110.6° | 116.9° |
| C6 | C1 | C7 | 114.2° | 107.9° |
| C6 | C1 | H1 | 108.7° | 107.9° |
| O16 | C15 | C17 | 119.5° | 120.0° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| N2 | C1 | C7 | 105.5° | 108.2° |
| C1 | N2 | H2 | 119.9° | 120.7° |
| N2 | C1 | H1 | 109.0° | 107.8° |
| C1 | C7 | C8 | 118.7° | 120.3° |
| C1 | C7 | C12 | 121.8° | 120.3° |
| C7 | C1 | H1 | 108.7° | 107.7° |
| C8 | C7 | C12 | 119.5° | 119.4° |
| C7 | C8 | N9 | 121.5° | 120.9° |
| C7 | C8 | H8 | 119.3° | 119.6° |
| C7 | C12 | C11 | 119.4° | 118.5° |
| C7 | C12 | H12 | 120.3° | 120.8° |
| C8 | N9 | C10 | 118.1° | 121.6° |
| N9 | C8 | H8 | 119.3° | 119.5° |
| N9 | C10 | C13 | 118.1° | 119.7° |
| N9 | C10 | C11 | 120.5° | 120.6° |
| C13 | C10 | C11 | 121.3° | 119.7° |
| C10 | C13 | N14 | 179.2° | 180.0° |
| C10 | C11 | C12 | 121.0° | 119.0° |
| C10 | C11 | H11 | 119.5° | 120.5° |
| C11 | C12 | H12 | 120.3° | 120.7° |
| C12 | C11 | H11 | 119.5° | 120.5° |
| H281 | C28 | H282 | 109.4° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | F27 | F26 | 117.2° | 120.0° |
| F25 | C24 | F27 | C20 | 122.5° | 120.0° |
| F25 | C24 | F26 | C20 | 122.7° | 120.0° |
| F25 | C24 | C20 | C21 | 32.2° | 0.0° |
| F25 | C24 | C20 | C19 | 148.0° | 179.7° |
| F27 | C24 | F26 | C20 | 118.5° | 120.0° |
| F27 | C24 | C20 | C21 | 89.4° | 120.0° |
| F27 | C24 | C20 | C19 | 90.4° | 59.7° |
| F26 | C24 | C20 | C21 | 152.7° | 120.0° |
| F26 | C24 | C20 | C19 | 27.6° | 60.3° |
| C24 | C20 | C21 | C19 | 179.7° | 179.7° |
| C24 | C20 | C21 | C22 | 178.5° | 180.0° |
| C24 | C20 | C19 | C18 | 178.4° | 179.7° |
| C24 | C20 | C21 | H21 | 1.5° | 0.0° |
| C24 | C20 | C19 | H19 | 1.7° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C18 | 1.4° | 0.6° |
| C21 | C20 | C19 | H19 | 178.6° | 179.7° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 1.2° | 0.3° |
| C20 | C19 | C18 | C23 | 0.2° | 0.5° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C20 | C19 | C18 | N4 | 179.7° | 179.7° |
| C19 | C20 | C21 | H21 | 178.8° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 1.4° | 0.0° |
| C21 | C22 | C23 | H23 | 178.6° | 180.0° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | C19 | 1.2° | 0.2° |
| C22 | C23 | C18 | N4 | 178.3° | 180.0° |
| C23 | C22 | C21 | H21 | 179.8° | 180.0° |
| C23 | C18 | C19 | N4 | 179.5° | 179.7° |
| C23 | C18 | N4 | C3 | 80.3° | 87.3° |
| C23 | C18 | N4 | C5 | 93.7° | 92.4° |
| C23 | C18 | C19 | H19 | 179.8° | 179.7° |
| C18 | C23 | C22 | H22 | 178.6° | 180.0° |
| C19 | C18 | N4 | C3 | 100.2° | 93.0° |
| C19 | C18 | N4 | C5 | 85.8° | 87.4° |
| C19 | C18 | C23 | H23 | 178.8° | 179.7° |
| C18 | N4 | C3 | C5 | 174.0° | 179.6° |
| C18 | N4 | C3 | O29 | 0.1° | 0.1° |
| C18 | N4 | C3 | N2 | 179.6° | 180.0° |
| C18 | N4 | C5 | C28 | 9.9° | 0.1° |
| C18 | N4 | C5 | C6 | 170.6° | 180.0° |
| N4 | C18 | C19 | H19 | 0.3° | 0.0° |
| N4 | C18 | C23 | H23 | 1.8° | 0.0° |
| N4 | C3 | O29 | N2 | 179.5° | 180.0° |
| C3 | N4 | C5 | C28 | 163.8° | 179.7° |
| C3 | N4 | C5 | C6 | 15.7° | 0.4° |
| N4 | C3 | N2 | C1 | 19.1° | 0.0° |
| N4 | C3 | N2 | H2 | 160.9° | 180.0° |
| C5 | N4 | C3 | O29 | 174.1° | 179.7° |
| C5 | N4 | C3 | N2 | 6.4° | 0.3° |
| N4 | C5 | C28 | C6 | 179.5° | 179.9° |
| N4 | C5 | C6 | C15 | 179.2° | 179.9° |
| N4 | C5 | C6 | C1 | 0.6° | 0.1° |
| N4 | C5 | C28 | H281 | 180.0° | 2.7° |
| N4 | C5 | C28 | H282 | 60.0° | 117.3° |
| N4 | C5 | C28 | H283 | 60.0° | 122.6° |
| O29 | C3 | N2 | C1 | 160.4° | 180.0° |
| O29 | C3 | N2 | H2 | 19.6° | 0.0° |
| C3 | N2 | C1 | C6 | 32.2° | 0.3° |
| C3 | N2 | C1 | H2 | 180.0° | 180.0° |
| C3 | N2 | C1 | C7 | 91.9° | 121.8° |
| C3 | N2 | C1 | H1 | 151.6° | 122.0° |
| C28 | C5 | C6 | C15 | 0.3° | 0.0° |
| C28 | C5 | C6 | C1 | 179.9° | 180.0° |
| C5 | C28 | H281 | H282 | 120.0° | 120.1° |
| C5 | C28 | H281 | H283 | 120.0° | 120.0° |
| C5 | C28 | H282 | H283 | 120.0° | 120.0° |
| C5 | C6 | C15 | C1 | 179.8° | 179.9° |
| C5 | C6 | C15 | O16 | 11.2° | 3.1° |
| C5 | C6 | C15 | C17 | 169.2° | 176.8° |
| C5 | C6 | C1 | N2 | 22.6° | 0.2° |
| C5 | C6 | C1 | C7 | 96.3° | 121.9° |
| C6 | C5 | C28 | H281 | 0.4° | 177.4° |
| C6 | C5 | C28 | H282 | 119.5° | 62.6° |
| C6 | C5 | C28 | H283 | 120.5° | 57.5° |
| C5 | C6 | C1 | H1 | 142.2° | 121.9° |
| C6 | C15 | O16 | C17 | 179.6° | 180.0° |
| C15 | C6 | C1 | N2 | 157.2° | 179.8° |
| C15 | C6 | C1 | C7 | 83.9° | 58.1° |
| C15 | C6 | C1 | H1 | 37.6° | 58.2° |
| C6 | C15 | C17 | H171 | 179.6° | 58.0° |
| C6 | C15 | C17 | H172 | 60.4° | 177.9° |
| C6 | C15 | C17 | H173 | 59.6° | 62.1° |
| C1 | C6 | C15 | O16 | 168.6° | 176.8° |
| C1 | C6 | C15 | C17 | 11.0° | 3.2° |
| C6 | C1 | N2 | C7 | 124.0° | 122.0° |
| C6 | C1 | N2 | H1 | 119.4° | 121.7° |
| C6 | C1 | C7 | H1 | 121.5° | 116.3° |
| C6 | C1 | C7 | C8 | 146.2° | 67.4° |
| C6 | C1 | C7 | C12 | 34.9° | 112.9° |
| C6 | C1 | N2 | H2 | 147.8° | 179.8° |
| O16 | C15 | C17 | H171 | 0.0° | 122.0° |
| O16 | C15 | C17 | H172 | 120.0° | 2.0° |
| O16 | C15 | C17 | H173 | 120.0° | 118.0° |
| C15 | C17 | H171 | H172 | 120.0° | 120.0° |
| C15 | C17 | H171 | H173 | 120.0° | 120.1° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| N2 | C1 | C7 | H1 | 116.8° | 116.3° |
| N2 | C1 | C7 | C8 | 92.1° | 60.0° |
| N2 | C1 | C7 | C12 | 86.8° | 119.7° |
| C1 | C7 | C8 | C12 | 178.9° | 179.7° |
| C1 | C7 | C8 | N9 | 177.4° | 180.0° |
| C1 | C7 | C12 | C11 | 178.5° | 179.8° |
| C7 | C1 | N2 | H2 | 88.1° | 58.2° |
| C1 | C7 | C8 | H8 | 2.6° | 0.1° |
| C1 | C7 | C12 | H12 | 1.5° | 0.0° |
| C7 | C8 | N9 | H8 | 180.0° | 179.9° |
| C7 | C8 | N9 | C10 | 1.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.6° |
| C8 | C7 | C1 | H1 | 24.7° | 176.2° |
| C8 | C7 | C12 | H12 | 179.7° | 179.7° |
| C12 | C7 | C8 | N9 | 1.5° | 0.3° |
| C7 | C12 | C11 | C10 | 1.0° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C7 | C1 | H1 | 156.5° | 3.4° |
| C12 | C7 | C8 | H8 | 178.5° | 179.8° |
| C7 | C12 | C11 | H11 | 179.0° | 179.7° |
| C8 | N9 | C10 | C13 | 179.6° | 179.9° |
| C8 | N9 | C10 | C11 | 0.0° | 0.0° |
| N9 | C10 | C13 | C11 | 179.6° | 179.9° |
| N9 | C10 | C13 | N14 | 9.5° | 42.1° |
| N9 | C10 | C11 | C12 | 1.1° | 0.2° |
| C10 | N9 | C8 | H8 | 178.7° | 179.9° |
| N9 | C10 | C11 | H11 | 178.9° | 180.0° |
| C13 | C10 | C11 | C12 | 179.2° | 179.7° |
| C13 | C10 | C11 | H11 | 0.8° | 0.1° |
| C11 | C10 | C13 | N14 | 170.2° | 138.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.0° | 179.7° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 1.4° | 0.0° |
| H2 | N2 | C1 | H1 | 28.4° | 58.0° |
| H281 | C28 | H282 | H283 | 120.0° | 119.9° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| H12 | C12 | C11 | H11 | 1.0° | 0.1° |
