FKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.41Å | 1.47Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | S26 | sing | 1.76Å | 1.60Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | S26 | sing | 1.81Å | 1.66Å | |
| O29 | S26 | doub | 1.42Å | 1.44Å | |
| S26 | O27 | doub | 1.42Å | 1.43Å | |
| C19 | CL24 | sing | 1.74Å | 1.78Å | |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C9 | sing | 1.48Å | 1.49Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | O10 | sing | 1.36Å | 1.38Å | |
| O10 | C11 | sing | 1.36Å | 1.39Å | |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | F25 | sing | 1.35Å | 1.35Å | |
| C14 | F17 | sing | 1.35Å | 1.34Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C9 | 107.5° | 106.3° |
| C6 | C5 | C1 | 118.8° | 118.7° |
| C5 | C6 | N7 | 106.7° | 106.9° |
| C5 | C6 | N4 | 118.7° | 118.6° |
| C9 | C5 | C1 | 133.6° | 135.0° |
| C5 | C9 | C18 | 129.6° | 126.3° |
| C5 | C9 | N8 | 106.6° | 107.3° |
| C5 | C1 | N2 | 118.0° | 118.6° |
| C5 | C1 | H1 | 121.0° | 120.7° |
| N7 | C6 | N4 | 134.5° | 134.5° |
| C6 | N7 | N8 | 108.4° | 109.5° |
| C6 | N7 | HN7 | 125.8° | 125.3° |
| C6 | N4 | C3 | 120.3° | 120.5° |
| C14 | C13 | C12 | 119.6° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | F17 | 120.4° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C15 | C16 | C11 | 120.1° | 119.9° |
| C15 | C16 | F25 | 118.6° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | F17 | 119.6° | 119.9° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C20 | C21 | C22 | 119.9° | 120.3° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| C20 | C21 | H21 | 120.1° | 119.9° |
| C20 | C19 | CL24 | 119.8° | 120.1° |
| C20 | C19 | C18 | 120.6° | 119.9° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C21 | C22 | S26 | 120.0° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.2° |
| C22 | C21 | H21 | 120.0° | 119.8° |
| S26 | C22 | C23 | 120.3° | 119.9° |
| C22 | S26 | C28 | 111.2° | 104.4° |
| C22 | S26 | O29 | 107.4° | 104.3° |
| C22 | S26 | O27 | 110.9° | 104.3° |
| C22 | C23 | C18 | 120.4° | 119.9° |
| C22 | C23 | H23 | 119.8° | 120.1° |
| C28 | S26 | O29 | 109.6° | 110.5° |
| C28 | S26 | O27 | 108.2° | 110.5° |
| S26 | C28 | H28 | 109.5° | 109.5° |
| S26 | C28 | H28A | 109.5° | 109.5° |
| S26 | C28 | H28B | 109.5° | 109.5° |
| O29 | S26 | O27 | 109.5° | 121.1° |
| CL24 | C19 | C18 | 119.7° | 120.0° |
| C19 | C18 | C23 | 119.5° | 119.7° |
| C19 | C18 | C9 | 123.0° | 120.1° |
| C23 | C18 | C9 | 117.4° | 120.2° |
| C18 | C23 | H23 | 119.8° | 120.0° |
| C18 | C9 | N8 | 123.7° | 126.4° |
| C9 | N8 | N7 | 110.8° | 110.0° |
| C1 | N2 | C3 | 123.4° | 121.2° |
| N2 | C1 | H1 | 121.0° | 120.7° |
| N8 | N7 | HN7 | 125.8° | 125.2° |
| N4 | C3 | N2 | 120.7° | 122.4° |
| N4 | C3 | O10 | 119.1° | 118.8° |
| N2 | C3 | O10 | 120.2° | 118.8° |
| C3 | O10 | C11 | 120.9° | 118.0° |
| O10 | C11 | C16 | 121.4° | 120.0° |
| O10 | C11 | C12 | 119.1° | 120.0° |
| C16 | C11 | C12 | 119.5° | 119.9° |
| C11 | C16 | F25 | 121.3° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| H28 | C28 | H28A | 109.5° | 109.4° |
| H28 | C28 | H28B | 109.5° | 109.4° |
| H28A | C28 | H28B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C9 | C1 | 179.9° | 179.7° |
| C5 | C6 | N7 | N4 | 179.9° | 180.0° |
| C6 | C5 | C9 | C18 | 178.9° | 180.0° |
| C6 | C5 | C9 | N8 | 0.1° | 0.0° |
| C6 | C5 | C1 | N2 | 0.2° | 0.0° |
| C5 | C6 | N7 | N8 | 0.2° | 0.1° |
| C5 | C6 | N4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C1 | H1 | 179.8° | 180.0° |
| C5 | C6 | N7 | HN7 | 179.8° | 180.0° |
| C9 | C5 | C6 | N7 | 0.0° | 0.0° |
| C9 | C5 | C6 | N4 | 179.9° | 180.0° |
| C5 | C9 | C18 | C19 | 64.9° | 132.7° |
| C5 | C9 | C18 | C23 | 116.2° | 47.3° |
| C5 | C9 | C18 | N8 | 178.5° | 180.0° |
| C9 | C5 | C1 | N2 | 179.7° | 179.7° |
| C5 | C9 | N8 | N7 | 0.3° | 0.0° |
| C9 | C5 | C1 | H1 | 0.3° | 0.4° |
| C1 | C5 | C6 | N7 | 179.9° | 179.8° |
| C1 | C5 | C6 | N4 | 0.0° | 0.2° |
| C1 | C5 | C9 | C18 | 1.2° | 0.3° |
| C1 | C5 | C9 | N8 | 179.9° | 179.7° |
| C5 | C1 | N2 | H1 | 180.0° | 179.9° |
| C5 | C1 | N2 | C3 | 0.4° | 0.4° |
| C6 | N7 | N8 | C9 | 0.3° | 0.0° |
| C6 | N7 | N8 | HN7 | 180.0° | 179.9° |
| N7 | C6 | N4 | C3 | 179.9° | 180.0° |
| N4 | C6 | N7 | N8 | 180.0° | 180.0° |
| C6 | N4 | C3 | N2 | 0.2° | 0.5° |
| C6 | N4 | C3 | O10 | 179.6° | 180.0° |
| N4 | C6 | N7 | HN7 | 0.1° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | F17 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | O10 | 179.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | F17 | 179.3° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C16 | C11 | O10 | 179.5° | 179.9° |
| C15 | C16 | C11 | F25 | 179.8° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.1° |
| C16 | C15 | C14 | F17 | 179.3° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.1° |
| C14 | C15 | C16 | F25 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.8° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | S26 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | CL24 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C19 | CL24 | C18 | 179.6° | 180.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C20 | C19 | C18 | C9 | 178.9° | 180.0° |
| C19 | C20 | C21 | H21 | 179.3° | 179.9° |
| C21 | C22 | S26 | C23 | 179.3° | 180.0° |
| C21 | C22 | S26 | C28 | 73.8° | 90.0° |
| C21 | C22 | S26 | O29 | 46.1° | 153.9° |
| C21 | C22 | S26 | O27 | 165.8° | 26.0° |
| C21 | C22 | C23 | C18 | 0.0° | 0.0° |
| C22 | C21 | C20 | H20 | 179.3° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | S26 | C28 | O29 | 118.6° | 111.6° |
| C22 | S26 | C28 | O27 | 122.0° | 111.6° |
| C22 | S26 | O29 | O27 | 120.5° | 116.8° |
| S26 | C22 | C23 | C18 | 179.4° | 179.9° |
| S26 | C22 | C21 | H21 | 0.2° | 0.0° |
| C22 | S26 | C28 | H28 | 6.7° | 60.0° |
| C22 | S26 | C28 | H28A | 126.7° | 180.0° |
| C22 | S26 | C28 | H28B | 113.3° | 60.0° |
| S26 | C22 | C23 | H23 | 0.6° | 0.0° |
| C23 | C22 | S26 | C28 | 106.9° | 90.0° |
| C23 | C22 | S26 | O29 | 133.2° | 26.0° |
| C23 | C22 | S26 | O27 | 13.6° | 154.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.0° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | C9 | 179.2° | 180.0° |
| C23 | C22 | C21 | H21 | 179.5° | 180.0° |
| C28 | S26 | O29 | O27 | 118.6° | 131.5° |
| S26 | C28 | H28 | H28A | 120.0° | 120.0° |
| S26 | C28 | H28 | H28B | 120.0° | 120.0° |
| S26 | C28 | H28A | H28B | 120.0° | 120.0° |
| O29 | S26 | C28 | H28 | 111.8° | 51.6° |
| O29 | S26 | C28 | H28A | 8.2° | 68.4° |
| O29 | S26 | C28 | H28B | 128.2° | 171.6° |
| O27 | S26 | C28 | H28 | 128.7° | 171.6° |
| O27 | S26 | C28 | H28A | 111.3° | 68.4° |
| O27 | S26 | C28 | H28B | 8.8° | 51.6° |
| CL24 | C19 | C18 | C23 | 179.6° | 180.0° |
| CL24 | C19 | C18 | C9 | 0.7° | 0.0° |
| CL24 | C19 | C20 | H20 | 0.0° | 0.2° |
| C19 | C18 | C23 | C9 | 179.0° | 180.0° |
| C19 | C18 | C9 | N8 | 116.6° | 47.3° |
| C18 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C18 | C23 | H23 | 179.8° | 180.0° |
| C23 | C18 | C9 | N8 | 62.4° | 132.7° |
| C18 | C9 | N8 | N7 | 179.1° | 180.0° |
| C9 | C18 | C23 | H23 | 0.8° | 0.0° |
| C9 | N8 | N7 | HN7 | 179.7° | 180.0° |
| C1 | N2 | C3 | N4 | 0.5° | 0.7° |
| C1 | N2 | C3 | O10 | 179.3° | 179.8° |
| N4 | C3 | N2 | O10 | 179.8° | 179.5° |
| N4 | C3 | O10 | C11 | 14.8° | 174.9° |
| N2 | C3 | O10 | C11 | 165.0° | 4.6° |
| C3 | N2 | C1 | H1 | 179.6° | 179.5° |
| C3 | O10 | C11 | C16 | 64.9° | 82.0° |
| C3 | O10 | C11 | C12 | 114.4° | 98.0° |
| O10 | C11 | C16 | C12 | 179.3° | 180.0° |
| O10 | C11 | C16 | F25 | 0.7° | 0.0° |
| O10 | C11 | C12 | H12 | 0.4° | 0.1° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C11 | C12 | H12 | 179.8° | 179.9° |
| C12 | C11 | C16 | F25 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| F25 | C16 | C15 | H15 | 0.2° | 0.1° |
| F17 | C14 | C13 | H13 | 0.7° | 0.3° |
| F17 | C14 | C15 | H15 | 0.7° | 0.1° |
| H13 | C13 | C12 | H12 | 0.0° | 0.2° |
| H20 | C20 | C21 | H21 | 0.7° | 0.3° |
| H28 | C28 | H28A | H28B | 120.0° | 119.9° |
