FML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | O10 | sing | 1.35Å | 1.38Å | |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.48Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.38Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | N12 | sing | 1.40Å | 1.36Å | |
| C11 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | N12 | sing | 1.46Å | 1.46Å | |
| C14 | S16 | sing | 1.81Å | 1.67Å | |
| F26 | C22 | sing | 1.35Å | 1.34Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.35Å | |
| N7 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| S16 | O17 | doub | 1.42Å | 1.44Å | |
| S16 | O18 | doub | 1.42Å | 1.44Å | |
| S16 | C19 | sing | 1.81Å | 1.67Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | 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 | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 118.1° | 118.6° |
| C1 | N2 | C3 | 122.3° | 121.2° |
| N2 | C1 | H1 | 121.0° | 120.7° |
| C1 | C5 | C6 | 119.7° | 118.7° |
| C1 | C5 | C9 | 136.3° | 135.0° |
| C5 | C1 | H1 | 120.9° | 120.8° |
| N2 | C3 | O10 | 119.9° | 118.7° |
| N2 | C3 | N4 | 121.7° | 122.4° |
| O10 | C3 | N4 | 118.3° | 118.8° |
| C3 | O10 | C11 | 118.3° | 118.0° |
| C3 | N4 | C6 | 120.2° | 120.4° |
| C6 | C5 | C9 | 104.0° | 106.3° |
| C5 | C6 | N4 | 118.0° | 118.7° |
| C5 | C6 | N7 | 107.1° | 106.8° |
| C5 | C9 | N8 | 112.4° | 107.4° |
| C5 | C9 | N12 | 127.2° | 126.3° |
| N4 | C6 | N7 | 134.9° | 134.6° |
| C6 | N7 | N8 | 109.9° | 109.4° |
| C6 | N7 | HN7 | 125.0° | 125.3° |
| N8 | C9 | N12 | 120.4° | 126.3° |
| C9 | N8 | N7 | 106.6° | 110.1° |
| C9 | N12 | C13 | 124.2° | 120.0° |
| C9 | N12 | HN12 | 104.8° | 120.0° |
| C20 | C11 | C24 | 120.3° | 119.9° |
| C20 | C11 | O10 | 120.4° | 120.0° |
| C11 | C20 | C21 | 119.5° | 120.0° |
| C11 | C20 | H20 | 120.3° | 120.0° |
| C24 | C11 | O10 | 119.3° | 120.0° |
| C11 | C24 | C23 | 120.4° | 120.0° |
| C11 | C24 | F25 | 119.6° | 120.0° |
| C14 | C13 | C15 | 111.1° | 109.5° |
| C14 | C13 | N12 | 110.1° | 109.5° |
| C13 | C14 | S16 | 112.2° | 109.4° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C13 | C14 | H14 | 108.6° | 109.5° |
| C13 | C14 | H14A | 108.0° | 109.5° |
| C15 | C13 | N12 | 110.3° | 109.4° |
| C15 | C13 | H13 | 108.0° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.5° | 109.5° |
| N12 | C13 | H13 | 109.0° | 109.5° |
| C13 | N12 | HN12 | 104.8° | 120.0° |
| C14 | S16 | O17 | 110.7° | 108.6° |
| C14 | S16 | O18 | 106.7° | 108.6° |
| C14 | S16 | C19 | 111.5° | 101.9° |
| S16 | C14 | H14 | 108.6° | 109.5° |
| S16 | C14 | H14A | 108.0° | 109.5° |
| F26 | C22 | C21 | 120.4° | 120.0° |
| F26 | C22 | C23 | 119.3° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.5° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C23 | C24 | F25 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| N8 | N7 | HN7 | 125.0° | 125.3° |
| O17 | S16 | O18 | 110.1° | 119.2° |
| O17 | S16 | C19 | 109.8° | 108.6° |
| O18 | S16 | C19 | 108.0° | 108.6° |
| S16 | C19 | H19 | 109.5° | 109.4° |
| S16 | C19 | H19A | 109.5° | 109.5° |
| S16 | C19 | H19B | 109.5° | 109.5° |
| H14 | C14 | H14A | 111.6° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | N2 | C3 | O10 | 179.7° | 180.0° |
| C1 | N2 | C3 | N4 | 0.3° | 0.1° |
| N2 | C1 | C5 | C6 | 0.1° | 0.0° |
| N2 | C1 | C5 | C9 | 179.7° | 180.0° |
| C5 | C1 | N2 | C3 | 0.3° | 0.1° |
| C1 | C5 | C6 | C9 | 179.8° | 180.0° |
| C1 | C5 | C6 | N4 | 0.0° | 0.0° |
| C1 | C5 | C6 | N7 | 180.0° | 179.9° |
| C1 | C5 | C9 | N8 | 179.7° | 180.0° |
| C1 | C5 | C9 | N12 | 0.8° | 0.1° |
| N2 | C3 | O10 | N4 | 179.4° | 180.0° |
| N2 | C3 | N4 | C6 | 0.2° | 0.0° |
| N2 | C3 | O10 | C11 | 173.8° | 5.1° |
| C3 | N2 | C1 | H1 | 179.7° | 179.7° |
| O10 | C3 | N4 | C6 | 179.6° | 180.0° |
| C3 | O10 | C11 | C20 | 107.0° | 94.3° |
| C3 | O10 | C11 | C24 | 71.8° | 85.4° |
| C3 | N4 | C6 | C5 | 0.1° | 0.0° |
| C3 | N4 | C6 | N7 | 179.9° | 179.9° |
| N4 | C3 | O10 | C11 | 5.6° | 175.0° |
| C5 | C6 | N4 | N7 | 180.0° | 179.9° |
| C6 | C5 | C9 | N8 | 0.5° | 0.0° |
| C6 | C5 | C9 | N12 | 179.4° | 180.0° |
| C5 | C6 | N7 | N8 | 0.2° | 0.0° |
| C6 | C5 | C1 | H1 | 179.9° | 179.7° |
| C5 | C6 | N7 | HN7 | 179.8° | 180.0° |
| C9 | C5 | C6 | N4 | 179.8° | 180.0° |
| C9 | C5 | C6 | N7 | 0.2° | 0.0° |
| C5 | C9 | N8 | N12 | 179.0° | 180.0° |
| C5 | C9 | N12 | C13 | 8.3° | 180.0° |
| C5 | C9 | N8 | N7 | 0.6° | 0.0° |
| C9 | C5 | C1 | H1 | 0.3° | 0.4° |
| C5 | C9 | N12 | HN12 | 128.2° | 0.0° |
| N4 | C6 | N7 | N8 | 179.8° | 180.0° |
| N4 | C6 | N7 | HN7 | 0.1° | 0.1° |
| C6 | N7 | N8 | C9 | 0.5° | 0.0° |
| C6 | N7 | N8 | HN7 | 180.0° | 180.0° |
| N8 | C9 | N12 | C13 | 172.9° | 0.1° |
| C9 | N8 | N7 | HN7 | 179.5° | 180.0° |
| N8 | C9 | N12 | HN12 | 53.0° | 179.9° |
| C9 | N12 | C13 | C14 | 144.2° | 155.0° |
| C9 | N12 | C13 | C15 | 92.7° | 85.0° |
| C9 | N12 | C13 | HN12 | 120.0° | 180.0° |
| N12 | C9 | N8 | N7 | 179.6° | 180.0° |
| C9 | N12 | C13 | H13 | 25.7° | 35.0° |
| C20 | C11 | C24 | O10 | 178.8° | 179.7° |
| C11 | C20 | C21 | C22 | 0.1° | 0.0° |
| C11 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C11 | C24 | C23 | 1.0° | 0.0° |
| C20 | C11 | C24 | F25 | 179.8° | 180.0° |
| C11 | C20 | C21 | H21 | 179.9° | 180.0° |
| C11 | C24 | C23 | C22 | 1.0° | 0.1° |
| C24 | C11 | C20 | C21 | 0.5° | 0.0° |
| C11 | C24 | C23 | F25 | 179.2° | 179.9° |
| C24 | C11 | C20 | H20 | 179.5° | 180.0° |
| C11 | C24 | C23 | H23 | 179.0° | 180.0° |
| O10 | C11 | C20 | C21 | 179.3° | 179.7° |
| O10 | C11 | C24 | C23 | 179.8° | 179.7° |
| O10 | C11 | C24 | F25 | 1.0° | 0.2° |
| O10 | C11 | C20 | H20 | 0.7° | 0.3° |
| C14 | C13 | C15 | N12 | 122.4° | 120.0° |
| C14 | C13 | C15 | H13 | 118.5° | 120.0° |
| C14 | C13 | N12 | H13 | 118.6° | 120.0° |
| C13 | C14 | S16 | H14 | 120.0° | 120.0° |
| C13 | C14 | S16 | H14A | 118.8° | 120.0° |
| C13 | C14 | S16 | O17 | 43.9° | 65.5° |
| C13 | C14 | S16 | O18 | 163.6° | 65.5° |
| C13 | C14 | S16 | C19 | 78.7° | 180.0° |
| C13 | C14 | H14 | H14A | 118.9° | 120.0° |
| C14 | C13 | C15 | H15 | 86.5° | 60.0° |
| C14 | C13 | C15 | H15A | 33.6° | 180.0° |
| C14 | C13 | C15 | H15B | 153.5° | 60.0° |
| C14 | C13 | N12 | HN12 | 95.8° | 25.0° |
| C15 | C13 | N12 | H13 | 118.4° | 120.0° |
| C15 | C13 | C14 | S16 | 169.4° | 175.0° |
| C15 | C13 | C14 | H14 | 49.4° | 55.0° |
| C15 | C13 | C14 | H14A | 71.7° | 65.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 119.9° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C13 | N12 | HN12 | 27.3° | 95.0° |
| N12 | C13 | C14 | S16 | 68.0° | 65.0° |
| N12 | C13 | C14 | H14 | 172.0° | 175.0° |
| N12 | C13 | C14 | H14A | 50.8° | 55.0° |
| N12 | C13 | C15 | H15 | 36.0° | 180.0° |
| N12 | C13 | C15 | H15A | 156.0° | 60.0° |
| N12 | C13 | C15 | H15B | 84.0° | 60.1° |
| C14 | S16 | O17 | O18 | 117.7° | 125.0° |
| C14 | S16 | O17 | C19 | 123.6° | 110.0° |
| C14 | S16 | O18 | C19 | 120.0° | 110.0° |
| S16 | C14 | C13 | H13 | 51.1° | 55.0° |
| S16 | C14 | H14 | H14A | 118.9° | 120.1° |
| C14 | S16 | C19 | H19 | 171.7° | 60.0° |
| C14 | S16 | C19 | H19A | 68.3° | 180.0° |
| C14 | S16 | C19 | H19B | 51.7° | 60.0° |
| F26 | C22 | C21 | C23 | 179.6° | 180.0° |
| F26 | C22 | C21 | C20 | 179.5° | 180.0° |
| F26 | C22 | C23 | C24 | 179.1° | 180.0° |
| F26 | C22 | C21 | H21 | 0.5° | 0.0° |
| F26 | C22 | C23 | H23 | 0.9° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | F25 | 179.8° | 180.0° |
| C23 | C22 | C21 | H21 | 179.9° | 180.0° |
| F25 | C24 | C23 | H23 | 0.2° | 0.1° |
| O17 | S16 | O18 | C19 | 119.8° | 125.0° |
| O17 | S16 | C14 | H14 | 76.1° | 174.5° |
| O17 | S16 | C14 | H14A | 162.7° | 54.5° |
| O17 | S16 | C19 | H19 | 48.6° | 54.5° |
| O17 | S16 | C19 | H19A | 168.6° | 65.5° |
| O17 | S16 | C19 | H19B | 71.4° | 174.5° |
| O18 | S16 | C14 | H14 | 43.6° | 54.5° |
| O18 | S16 | C14 | H14A | 77.5° | 174.5° |
| O18 | S16 | C19 | H19 | 71.4° | 174.5° |
| O18 | S16 | C19 | H19A | 48.6° | 65.5° |
| O18 | S16 | C19 | H19B | 168.6° | 54.5° |
| C19 | S16 | C14 | H14 | 161.3° | 60.0° |
| C19 | S16 | C14 | H14A | 40.2° | 60.0° |
| S16 | C19 | H19 | H19A | 120.0° | 120.0° |
| S16 | C19 | H19 | H19B | 120.0° | 120.0° |
| S16 | C19 | H19A | H19B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 68.9° | 65.0° |
| H13 | C13 | C14 | H14A | 169.9° | 175.0° |
| H13 | C13 | C15 | H15 | 155.0° | 60.0° |
| H13 | C13 | C15 | H15A | 84.9° | 60.0° |
| H13 | C13 | C15 | H15B | 35.0° | 180.0° |
| H13 | C13 | N12 | HN12 | 145.7° | 145.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H21 | C21 | C20 | H20 | 0.1° | 0.1° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
