30X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.43Å | 1.45Å | |
| C13 | N14 | trip | 1.14Å | 1.15Å | |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.56Å | |
| C15 | C12 | sing | 1.40Å | 1.47Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| F18 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F20 | sing | 1.40Å | 1.32Å | |
| C17 | F19 | sing | 1.40Å | 1.33Å | |
| C24 | N23 | sing | 1.46Å | 1.48Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| N23 | C25 | sing | 1.47Å | 1.49Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C21 | C2 | sing | 1.51Å | 1.55Å | |
| N3 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | N3 | sing | 1.47Å | 1.50Å | |
| N3 | C9 | sing | 1.39Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| F6 | C5 | sing | 1.40Å | 1.32Å | |
| F7 | C5 | sing | 1.40Å | 1.33Å | |
| C5 | F8 | sing | 1.40Å | 1.33Å | |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N23 | C21 | sing | 1.35Å | 1.37Å | |
| O22 | C21 | doub | 1.21Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | C16 | 118.5° | 120.2° |
| C10 | C9 | N3 | 121.4° | 119.9° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C10 | C11 | H11 | 119.4° | 120.1° |
| C12 | C13 | N14 | 179.7° | 179.9° |
| C13 | C12 | C15 | 123.1° | 120.1° |
| C13 | C12 | C11 | 117.3° | 120.1° |
| C16 | C15 | C17 | 117.3° | 120.0° |
| C16 | C15 | C12 | 118.1° | 119.9° |
| C15 | C16 | C9 | 122.3° | 120.1° |
| C15 | C16 | H16 | 118.9° | 120.0° |
| C17 | C15 | C12 | 124.6° | 120.0° |
| C15 | C17 | F18 | 109.6° | 109.5° |
| C15 | C17 | F20 | 109.5° | 109.5° |
| C15 | C17 | F19 | 112.9° | 109.5° |
| C15 | C12 | C11 | 119.6° | 119.8° |
| C9 | C16 | H16 | 118.9° | 120.0° |
| C16 | C9 | N3 | 120.1° | 119.9° |
| F18 | C17 | F20 | 108.4° | 109.4° |
| F18 | C17 | F19 | 106.6° | 109.5° |
| F20 | C17 | F19 | 109.8° | 109.4° |
| N23 | C24 | H24 | 109.5° | 109.5° |
| N23 | C24 | H24A | 109.5° | 109.5° |
| N23 | C24 | H24B | 109.4° | 109.4° |
| C24 | N23 | C25 | 118.3° | 120.0° |
| C24 | N23 | C21 | 120.3° | 120.0° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| N23 | C25 | H25 | 109.5° | 109.5° |
| N23 | C25 | H25A | 109.5° | 109.5° |
| N23 | C25 | H25B | 109.4° | 109.5° |
| C25 | N23 | C21 | 121.5° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| C1 | C2 | C21 | 110.8° | 109.5° |
| C1 | C2 | N3 | 110.7° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C21 | C2 | N3 | 107.7° | 109.4° |
| C21 | C2 | H2 | 110.2° | 109.5° |
| C2 | C21 | N23 | 121.5° | 120.0° |
| C2 | C21 | O22 | 119.2° | 120.0° |
| N3 | C2 | H2 | 110.3° | 109.4° |
| C2 | N3 | C4 | 111.2° | 120.0° |
| C2 | N3 | C9 | 112.8° | 120.0° |
| C4 | N3 | C9 | 111.1° | 120.0° |
| N3 | C4 | C5 | 111.0° | 109.5° |
| N3 | C4 | H4 | 109.0° | 109.5° |
| N3 | C4 | H4A | 108.6° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C5 | C4 | H4A | 108.7° | 109.4° |
| C4 | C5 | F6 | 109.9° | 109.5° |
| C4 | C5 | F7 | 109.1° | 109.5° |
| C4 | C5 | F8 | 110.4° | 109.5° |
| H4 | C4 | H4A | 110.6° | 109.5° |
| F6 | C5 | F7 | 109.3° | 109.5° |
| F6 | C5 | F8 | 108.6° | 109.4° |
| F7 | C5 | F8 | 109.7° | 109.5° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| N23 | C21 | O22 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C16 | C15 | 0.1° | 0.6° |
| C10 | C9 | C16 | N3 | 179.0° | 180.0° |
| C10 | C9 | C16 | H16 | 179.9° | 179.7° |
| C10 | C9 | N3 | C2 | 33.7° | 6.7° |
| C10 | C9 | N3 | C4 | 159.3° | 173.4° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.9° | 179.5° |
| C10 | C11 | C12 | C15 | 0.2° | 0.1° |
| C11 | C10 | C9 | C16 | 0.3° | 0.0° |
| C11 | C10 | C9 | N3 | 179.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| H10 | C10 | C9 | C16 | 179.7° | 179.7° |
| H10 | C10 | C9 | N3 | 0.8° | 0.2° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| C13 | C12 | C15 | C16 | 179.9° | 180.0° |
| C13 | C12 | C15 | C17 | 0.2° | 0.6° |
| C13 | C12 | C15 | C11 | 179.9° | 179.4° |
| C13 | C12 | C11 | H11 | 0.1° | 0.6° |
| N14 | C13 | C12 | C15 | 126.6° | 126.5° |
| N14 | C13 | C12 | C11 | 53.5° | 52.9° |
| C16 | C15 | C17 | C12 | 179.9° | 179.4° |
| C15 | C16 | C9 | H16 | 180.0° | 179.7° |
| C16 | C15 | C17 | F18 | 37.0° | 119.4° |
| C16 | C15 | C17 | F20 | 81.8° | 0.6° |
| C16 | C15 | C17 | F19 | 155.6° | 120.6° |
| C15 | C16 | C9 | N3 | 179.1° | 179.5° |
| C16 | C15 | C12 | C11 | 0.0° | 0.6° |
| C17 | C15 | C16 | C9 | 179.9° | 179.7° |
| C17 | C15 | C16 | H16 | 0.1° | 0.0° |
| C15 | C17 | F18 | F20 | 119.4° | 120.0° |
| C15 | C17 | F18 | F19 | 122.4° | 120.1° |
| C15 | C17 | F20 | F19 | 124.4° | 120.1° |
| C17 | C15 | C12 | C11 | 179.9° | 180.0° |
| C12 | C15 | C16 | C9 | 0.0° | 0.9° |
| C12 | C15 | C16 | H16 | 180.0° | 179.5° |
| C12 | C15 | C17 | F18 | 143.0° | 60.0° |
| C12 | C15 | C17 | F20 | 98.3° | 180.0° |
| C12 | C15 | C17 | F19 | 24.3° | 60.0° |
| C15 | C12 | C11 | H11 | 179.8° | 180.0° |
| C16 | C9 | N3 | C2 | 147.3° | 173.4° |
| C16 | C9 | N3 | C4 | 21.7° | 6.6° |
| H16 | C16 | C9 | N3 | 1.0° | 0.2° |
| F18 | C17 | F20 | F19 | 116.0° | 120.0° |
| N23 | C24 | H24 | H24A | 120.0° | 120.0° |
| N23 | C24 | H24 | H24B | 120.0° | 120.0° |
| N23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | N23 | C25 | C21 | 179.8° | 180.0° |
| C24 | N23 | C25 | H25 | 24.0° | 86.4° |
| C24 | N23 | C25 | H25A | 144.0° | 153.6° |
| C24 | N23 | C25 | H25B | 96.1° | 33.6° |
| C24 | N23 | C21 | C2 | 172.6° | 175.5° |
| C24 | N23 | C21 | O22 | 7.6° | 4.5° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | N23 | C25 | 132.6° | 90.0° |
| H24 | C24 | N23 | C21 | 47.2° | 90.0° |
| H24A | C24 | N23 | C25 | 107.4° | 150.0° |
| H24A | C24 | N23 | C21 | 72.8° | 30.0° |
| H24B | C24 | N23 | C25 | 12.6° | 30.0° |
| H24B | C24 | N23 | C21 | 167.2° | 150.0° |
| N23 | C25 | H25 | H25A | 120.0° | 120.0° |
| N23 | C25 | H25 | H25B | 120.0° | 120.0° |
| N23 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | N23 | C21 | C2 | 7.6° | 4.6° |
| C25 | N23 | C21 | O22 | 172.2° | 175.5° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H25 | C25 | N23 | C21 | 156.3° | 93.6° |
| H25A | C25 | N23 | C21 | 36.3° | 26.3° |
| H25B | C25 | N23 | C21 | 83.7° | 146.4° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | C2 | C21 | N3 | 121.1° | 120.0° |
| C1 | C2 | C21 | H2 | 118.5° | 120.1° |
| C1 | C2 | N3 | H2 | 118.5° | 120.0° |
| C1 | C2 | N3 | C4 | 49.1° | 124.6° |
| C1 | C2 | N3 | C9 | 76.5° | 55.3° |
| C1 | C2 | C21 | N23 | 177.9° | 78.4° |
| C1 | C2 | C21 | O22 | 1.9° | 101.6° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C21 | 42.2° | 67.9° |
| H1 | C1 | C2 | N3 | 77.2° | 52.1° |
| H1 | C1 | C2 | H2 | 162.5° | 172.1° |
| H1A | C1 | C2 | C21 | 77.8° | 52.2° |
| H1A | C1 | C2 | N3 | 162.8° | 172.2° |
| H1A | C1 | C2 | H2 | 42.4° | 67.8° |
| H1B | C1 | C2 | C21 | 162.1° | 172.1° |
| H1B | C1 | C2 | N3 | 42.8° | 67.9° |
| H1B | C1 | C2 | H2 | 77.6° | 52.1° |
| C21 | C2 | N3 | H2 | 120.3° | 120.0° |
| C21 | C2 | N3 | C4 | 72.2° | 115.4° |
| C21 | C2 | N3 | C9 | 162.3° | 64.7° |
| C2 | C21 | N23 | O22 | 179.8° | 180.0° |
| C2 | N3 | C4 | C9 | 126.5° | 179.9° |
| C2 | N3 | C4 | C5 | 124.6° | 94.9° |
| C2 | N3 | C4 | H4 | 4.6° | 145.1° |
| C2 | N3 | C4 | H4A | 116.0° | 25.0° |
| N3 | C2 | C21 | N23 | 61.0° | 161.6° |
| N3 | C2 | C21 | O22 | 119.2° | 18.3° |
| H2 | C2 | N3 | C4 | 167.5° | 4.6° |
| H2 | C2 | N3 | C9 | 42.0° | 175.3° |
| H2 | C2 | C21 | N23 | 59.4° | 41.7° |
| H2 | C2 | C21 | O22 | 120.4° | 138.3° |
| N3 | C4 | C5 | H4 | 120.0° | 120.0° |
| N3 | C4 | C5 | H4A | 119.4° | 120.0° |
| N3 | C4 | H4 | H4A | 119.4° | 120.0° |
| N3 | C4 | C5 | F6 | 49.1° | 179.0° |
| N3 | C4 | C5 | F7 | 168.9° | 58.9° |
| N3 | C4 | C5 | F8 | 70.5° | 61.1° |
| C9 | N3 | C4 | C5 | 108.9° | 85.2° |
| C9 | N3 | C4 | H4 | 131.0° | 34.8° |
| C9 | N3 | C4 | H4A | 10.4° | 154.9° |
| C5 | C4 | H4 | H4A | 119.4° | 120.0° |
| C4 | C5 | F6 | F7 | 119.7° | 120.0° |
| C4 | C5 | F6 | F8 | 120.8° | 120.0° |
| C4 | C5 | F7 | F8 | 121.0° | 120.0° |
| H4 | C4 | C5 | F6 | 70.8° | 61.0° |
| H4 | C4 | C5 | F7 | 48.9° | 178.9° |
| H4 | C4 | C5 | F8 | 169.5° | 58.9° |
| H4A | C4 | C5 | F6 | 168.5° | 59.0° |
| H4A | C4 | C5 | F7 | 71.7° | 61.0° |
| H4A | C4 | C5 | F8 | 48.8° | 179.0° |
| F6 | C5 | F7 | F8 | 118.9° | 120.0° |
