FLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | N8 | sing | 1.37Å | 1.41Å | |
| C3 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.40Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | |
| C6 | C7 | sing | 1.42Å | 1.39Å | |
| C6 | O16 | sing | 1.36Å | 1.38Å | |
| C7 | O15 | doub | 1.22Å | 1.25Å | |
| C7 | N8 | sing | 1.34Å | 1.42Å | |
| C9 | N10 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | N12 | sing | 1.38Å | 1.36Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O16 | sing | 1.36Å | 1.38Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | F24 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.35Å | |
| N8 | C25 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C4 | 120.1° | 118.5° |
| C2 | N1 | C9 | 120.5° | 121.2° |
| N1 | C2 | H2 | 120.0° | 120.8° |
| C2 | C4 | C3 | 118.6° | 118.7° |
| C2 | C4 | C5 | 121.3° | 122.0° |
| C4 | C2 | H2 | 119.9° | 120.7° |
| C4 | C3 | N8 | 120.1° | 119.6° |
| C4 | C3 | N10 | 119.4° | 118.7° |
| C3 | C4 | C5 | 120.1° | 119.3° |
| N8 | C3 | N10 | 120.5° | 121.6° |
| C3 | N8 | C7 | 119.1° | 121.0° |
| C3 | N8 | C25 | 120.4° | 119.5° |
| C3 | N10 | C9 | 121.0° | 120.4° |
| N1 | C9 | N10 | 120.4° | 122.5° |
| N1 | C9 | N12 | 120.7° | 118.8° |
| C4 | C5 | C6 | 120.6° | 118.2° |
| C4 | C5 | H5 | 119.7° | 120.8° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C5 | C6 | O16 | 122.4° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.9° |
| C7 | C6 | O16 | 118.0° | 120.0° |
| C6 | C7 | O15 | 119.1° | 119.1° |
| C6 | C7 | N8 | 120.5° | 121.7° |
| C6 | O16 | C17 | 123.9° | 117.9° |
| O15 | C7 | N8 | 120.3° | 119.2° |
| C7 | N8 | C25 | 120.5° | 119.4° |
| N10 | C9 | N12 | 119.0° | 118.7° |
| C9 | N12 | C11 | 120.3° | 120.0° |
| C9 | N12 | HN12 | 106.0° | 120.0° |
| C13 | C11 | C14 | 111.9° | 109.5° |
| C13 | C11 | N12 | 110.3° | 109.4° |
| C13 | C11 | H11 | 107.2° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.4° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C11 | C13 | H13B | 109.4° | 109.5° |
| C14 | C11 | N12 | 109.4° | 109.5° |
| C14 | C11 | H11 | 108.1° | 109.5° |
| C11 | C14 | H14 | 109.5° | 109.5° |
| C11 | C14 | H14A | 109.4° | 109.5° |
| C11 | C14 | H14B | 109.5° | 109.5° |
| N12 | C11 | H11 | 109.9° | 109.5° |
| C11 | N12 | HN12 | 106.0° | 120.0° |
| C18 | C17 | C22 | 119.7° | 119.9° |
| C18 | C17 | O16 | 118.0° | 120.1° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C22 | C17 | O16 | 122.3° | 120.0° |
| C17 | C22 | C21 | 120.1° | 119.9° |
| C17 | C22 | F23 | 121.0° | 120.1° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C19 | C20 | F24 | 119.3° | 119.9° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C21 | C20 | F24 | 120.6° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C21 | C22 | F23 | 118.9° | 120.0° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| N8 | C25 | H25 | 109.5° | 109.5° |
| N8 | C25 | H25A | 109.4° | 109.5° |
| N8 | C25 | H25B | 109.4° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C4 | H2 | 180.0° | 179.8° |
| N1 | C2 | C4 | C3 | 0.1° | 0.0° |
| N1 | C2 | C4 | C5 | 180.0° | 180.0° |
| C2 | N1 | C9 | N10 | 0.1° | 0.0° |
| C2 | N1 | C9 | N12 | 180.0° | 180.0° |
| C2 | C4 | C3 | C5 | 180.0° | 180.0° |
| C2 | C4 | C3 | N8 | 179.9° | 179.9° |
| C2 | C4 | C3 | N10 | 0.0° | 0.0° |
| C4 | C2 | N1 | C9 | 0.1° | 0.0° |
| C2 | C4 | C5 | C6 | 179.9° | 180.0° |
| C2 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C3 | N8 | N10 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | N8 | C7 | 0.2° | 0.1° |
| C4 | C3 | N10 | C9 | 0.0° | 0.0° |
| C4 | C3 | N8 | C25 | 179.9° | 180.0° |
| C3 | C4 | C2 | H2 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| N8 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | N8 | C7 | C6 | 0.1° | 0.0° |
| C3 | N8 | C7 | O15 | 180.0° | 180.0° |
| C3 | N8 | C7 | C25 | 179.9° | 180.0° |
| N8 | C3 | N10 | C9 | 179.9° | 180.0° |
| C3 | N8 | C25 | H25 | 81.3° | 90.0° |
| C3 | N8 | C25 | H25A | 158.7° | 150.0° |
| C3 | N8 | C25 | H25B | 38.7° | 30.0° |
| C3 | N10 | C9 | N1 | 0.0° | 0.0° |
| N10 | C3 | C4 | C5 | 180.0° | 180.0° |
| N10 | C3 | N8 | C7 | 179.9° | 180.0° |
| C3 | N10 | C9 | N12 | 179.9° | 180.0° |
| N10 | C3 | N8 | C25 | 0.0° | 0.1° |
| N1 | C9 | N10 | N12 | 179.9° | 180.0° |
| N1 | C9 | N12 | C11 | 175.6° | 0.0° |
| C9 | N1 | C2 | H2 | 179.9° | 179.8° |
| N1 | C9 | N12 | HN12 | 55.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | O16 | 179.7° | 180.0° |
| C5 | C4 | C2 | H2 | 0.0° | 0.2° |
| C5 | C6 | C7 | O16 | 179.9° | 180.0° |
| C5 | C6 | C7 | O15 | 179.8° | 180.0° |
| C5 | C6 | C7 | N8 | 0.1° | 0.0° |
| C5 | C6 | O16 | C17 | 7.3° | 112.7° |
| C6 | C7 | O15 | N8 | 179.9° | 180.0° |
| C7 | C6 | O16 | C17 | 172.6° | 67.3° |
| C6 | C7 | N8 | C25 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| O16 | C6 | C7 | O15 | 0.3° | 0.0° |
| O16 | C6 | C7 | N8 | 179.9° | 180.0° |
| C6 | O16 | C17 | C18 | 113.0° | 5.8° |
| C6 | O16 | C17 | C22 | 67.6° | 173.9° |
| O16 | C6 | C5 | H5 | 0.3° | 0.0° |
| O15 | C7 | N8 | C25 | 0.1° | 0.0° |
| C7 | N8 | C25 | H25 | 98.8° | 90.0° |
| C7 | N8 | C25 | H25A | 21.2° | 30.0° |
| C7 | N8 | C25 | H25B | 141.3° | 150.0° |
| N10 | C9 | N12 | C11 | 4.2° | 180.0° |
| N10 | C9 | N12 | HN12 | 124.3° | 0.0° |
| C9 | N12 | C11 | C13 | 140.2° | 85.0° |
| C9 | N12 | C11 | C14 | 96.3° | 155.0° |
| C9 | N12 | C11 | HN12 | 120.0° | 180.0° |
| C9 | N12 | C11 | H11 | 22.3° | 35.0° |
| C13 | C11 | C14 | N12 | 122.5° | 120.0° |
| C13 | C11 | C14 | H11 | 117.8° | 120.0° |
| C13 | C11 | N12 | H11 | 117.9° | 120.0° |
| C11 | C13 | H13 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13B | 120.0° | 120.0° |
| C11 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C11 | C14 | H14 | 150.2° | 60.0° |
| C13 | C11 | C14 | H14A | 89.8° | 180.0° |
| C13 | C11 | C14 | H14B | 30.2° | 60.0° |
| C13 | C11 | N12 | HN12 | 20.2° | 95.0° |
| C14 | C11 | N12 | H11 | 118.6° | 120.0° |
| C14 | C11 | C13 | H13 | 4.6° | 60.0° |
| C14 | C11 | C13 | H13A | 115.4° | 180.0° |
| C14 | C11 | C13 | H13B | 124.6° | 60.0° |
| C11 | C14 | H14 | H14A | 120.0° | 120.0° |
| C11 | C14 | H14 | H14B | 120.0° | 120.0° |
| C11 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C11 | N12 | HN12 | 143.7° | 25.0° |
| N12 | C11 | C13 | H13 | 117.4° | 180.0° |
| N12 | C11 | C13 | H13A | 122.6° | 60.1° |
| N12 | C11 | C13 | H13B | 2.6° | 60.0° |
| N12 | C11 | C14 | H14 | 27.7° | 60.0° |
| N12 | C11 | C14 | H14A | 147.7° | 60.1° |
| N12 | C11 | C14 | H14B | 92.3° | 180.0° |
| C18 | C17 | C22 | O16 | 179.5° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.0° |
| C18 | C17 | C22 | F23 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 179.2° | 180.0° |
| C22 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.1° |
| C17 | C22 | C21 | F23 | 179.9° | 180.0° |
| C22 | C17 | C18 | H18 | 179.2° | 179.9° |
| C17 | C22 | C21 | H21 | 179.9° | 180.0° |
| O16 | C17 | C18 | C19 | 179.7° | 179.7° |
| O16 | C17 | C22 | C21 | 179.8° | 179.8° |
| O16 | C17 | C22 | F23 | 0.3° | 0.3° |
| O16 | C17 | C18 | H18 | 0.3° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | F24 | 179.9° | 180.0° |
| C19 | C20 | C21 | F24 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | F23 | 179.8° | 179.9° |
| C21 | C20 | C19 | H19 | 179.6° | 179.9° |
| F24 | C20 | C21 | C22 | 179.4° | 179.9° |
| F24 | C20 | C19 | H19 | 0.1° | 0.0° |
| F24 | C20 | C21 | H21 | 0.6° | 0.0° |
| F23 | C22 | C21 | H21 | 0.2° | 0.0° |
| N8 | C25 | H25 | H25A | 120.0° | 120.0° |
| N8 | C25 | H25 | H25B | 120.0° | 120.0° |
| N8 | C25 | H25A | H25B | 120.0° | 120.0° |
| H11 | C11 | C13 | H13 | 123.0° | 60.0° |
| H11 | C11 | C13 | H13A | 3.0° | 60.0° |
| H11 | C11 | C13 | H13B | 117.0° | 180.0° |
| H11 | C11 | C14 | H14 | 91.9° | 180.0° |
| H11 | C11 | C14 | H14A | 28.1° | 60.0° |
| H11 | C11 | C14 | H14B | 148.1° | 60.0° |
| H11 | C11 | N12 | HN12 | 97.7° | 145.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
| H25 | C25 | H25A | H25B | 120.1° | 120.0° |
