TFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | doub | 1.29Å | 1.47Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.55Å | Aromatic |
| N1 | C17 | sing | 1.47Å | 1.44Å | |
| S1 | C8 | sing | 1.76Å | 1.76Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.58Å | Aromatic |
| N2 | C15 | sing | 1.46Å | 1.44Å | |
| N2 | C16 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.51Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.50Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.52Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.56Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.50Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | C18 | sing | 1.51Å | 1.47Å | |
| C13 | C14 | doub | 1.36Å | 1.49Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C9 | 109.0° | 117.9° |
| C8 | N1 | C17 | 125.5° | 121.0° |
| N1 | C8 | S1 | 112.9° | 110.3° |
| N1 | C8 | C5 | 135.8° | 124.9° |
| C9 | N1 | C17 | 125.5° | 121.1° |
| N1 | C9 | C10 | 110.6° | 112.9° |
| N1 | C9 | C14 | 126.2° | 128.7° |
| N1 | C17 | H17 | 109.5° | 109.4° |
| N1 | C17 | H17A | 109.4° | 109.4° |
| N1 | C17 | H17B | 109.5° | 109.5° |
| C8 | S1 | C10 | 96.8° | 90.4° |
| S1 | C8 | C5 | 111.3° | 124.8° |
| S1 | C10 | C9 | 110.7° | 108.4° |
| S1 | C10 | C11 | 132.9° | 131.3° |
| N2 | C2 | C3 | 120.6° | 119.9° |
| N2 | C2 | C7 | 120.6° | 119.9° |
| C2 | N2 | C15 | 120.4° | 120.0° |
| C2 | N2 | C16 | 121.0° | 120.0° |
| C3 | C2 | C7 | 118.9° | 120.1° |
| C2 | C3 | C4 | 122.7° | 120.1° |
| C2 | C3 | H3 | 118.6° | 119.9° |
| C2 | C7 | C6 | 118.7° | 120.1° |
| C2 | C7 | H7 | 120.7° | 120.0° |
| C15 | N2 | C16 | 118.6° | 120.0° |
| N2 | C15 | H15 | 109.5° | 109.5° |
| N2 | C15 | H15A | 109.4° | 109.5° |
| N2 | C15 | H15B | 109.5° | 109.5° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| N2 | C16 | H16A | 109.5° | 109.5° |
| N2 | C16 | H16B | 109.5° | 109.5° |
| C3 | C4 | C5 | 118.3° | 119.9° |
| C4 | C3 | H3 | 118.7° | 120.0° |
| C3 | C4 | H4 | 120.9° | 120.1° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | C8 | 126.7° | 120.1° |
| C5 | C4 | H4 | 120.9° | 120.0° |
| C6 | C5 | C8 | 113.4° | 120.1° |
| C5 | C6 | C7 | 121.5° | 119.9° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C7 | C6 | H6 | 119.3° | 120.0° |
| C6 | C7 | H7 | 120.7° | 119.9° |
| C10 | C9 | C14 | 123.2° | 118.4° |
| C9 | C10 | C11 | 116.5° | 120.2° |
| C9 | C14 | C13 | 118.4° | 120.5° |
| C9 | C14 | H14 | 120.8° | 119.8° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C10 | C11 | H11 | 119.3° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C11 | C12 | C18 | 120.4° | 120.0° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C13 | C12 | C18 | 118.9° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.8° |
| C12 | C13 | H13 | 120.1° | 119.7° |
| C12 | C18 | H18 | 109.5° | 109.5° |
| C12 | C18 | H18A | 109.5° | 109.4° |
| C12 | C18 | H18B | 109.5° | 109.5° |
| C14 | C13 | H13 | 120.1° | 119.6° |
| C13 | C14 | H14 | 120.8° | 119.7° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C9 | C17 | 178.6° | 179.7° |
| N1 | C8 | S1 | C5 | 178.1° | 179.9° |
| N1 | C8 | S1 | C10 | 0.9° | 0.0° |
| N1 | C8 | C5 | C4 | 150.1° | 131.4° |
| N1 | C8 | C5 | C6 | 29.9° | 48.6° |
| C8 | N1 | C9 | C10 | 1.0° | 0.0° |
| C8 | N1 | C9 | C14 | 179.3° | 179.9° |
| C8 | N1 | C17 | H17 | 180.0° | 85.2° |
| C8 | N1 | C17 | H17A | 60.0° | 154.9° |
| C8 | N1 | C17 | H17B | 60.0° | 34.8° |
| C9 | N1 | C8 | S1 | 1.2° | 0.0° |
| N1 | C9 | C10 | S1 | 0.4° | 0.0° |
| C9 | N1 | C8 | C5 | 178.7° | 180.0° |
| N1 | C9 | C10 | C14 | 179.7° | 179.9° |
| N1 | C9 | C10 | C11 | 179.8° | 180.0° |
| N1 | C9 | C14 | C13 | 179.6° | 180.0° |
| N1 | C9 | C14 | H14 | 0.4° | 0.1° |
| C9 | N1 | C17 | H17 | 1.6° | 95.1° |
| C9 | N1 | C17 | H17A | 121.6° | 24.8° |
| C9 | N1 | C17 | H17B | 118.4° | 144.9° |
| C17 | N1 | C8 | S1 | 179.8° | 179.7° |
| C17 | N1 | C8 | C5 | 2.7° | 0.4° |
| C17 | N1 | C9 | C10 | 179.6° | 179.7° |
| C17 | N1 | C9 | C14 | 0.7° | 0.3° |
| N1 | C17 | H17 | H17A | 120.0° | 119.9° |
| N1 | C17 | H17 | H17B | 120.0° | 120.0° |
| N1 | C17 | H17A | H17B | 120.0° | 120.0° |
| S1 | C8 | C5 | C4 | 32.3° | 48.6° |
| S1 | C8 | C5 | C6 | 147.6° | 131.3° |
| C8 | S1 | C10 | C9 | 0.3° | 0.0° |
| C8 | S1 | C10 | C11 | 179.6° | 180.0° |
| C10 | S1 | C8 | C5 | 179.0° | 180.0° |
| S1 | C10 | C9 | C11 | 179.9° | 180.0° |
| S1 | C10 | C9 | C14 | 179.9° | 180.0° |
| S1 | C10 | C11 | C12 | 180.0° | 180.0° |
| S1 | C10 | C11 | H11 | 0.0° | 0.1° |
| N2 | C2 | C3 | C7 | 179.8° | 179.7° |
| C2 | N2 | C15 | C16 | 178.7° | 180.0° |
| N2 | C2 | C3 | C4 | 179.7° | 180.0° |
| N2 | C2 | C7 | C6 | 179.2° | 179.7° |
| N2 | C2 | C3 | H3 | 0.2° | 0.0° |
| N2 | C2 | C7 | H7 | 0.8° | 0.1° |
| C2 | N2 | C15 | H15 | 180.0° | 90.0° |
| C2 | N2 | C15 | H15A | 60.0° | 150.0° |
| C2 | N2 | C15 | H15B | 60.0° | 30.0° |
| C2 | N2 | C16 | H16 | 180.0° | 90.0° |
| C2 | N2 | C16 | H16A | 60.0° | 150.0° |
| C2 | N2 | C16 | H16B | 60.0° | 30.0° |
| C3 | C2 | N2 | C15 | 0.6° | 0.0° |
| C3 | C2 | N2 | C16 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.6° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C3 | C2 | C7 | H7 | 179.4° | 179.8° |
| C7 | C2 | N2 | C15 | 179.6° | 179.7° |
| C7 | C2 | N2 | C16 | 0.9° | 0.3° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C7 | C6 | C5 | 0.8° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C7 | C6 | H6 | 179.2° | 179.7° |
| N2 | C15 | H15 | H15A | 120.0° | 120.0° |
| N2 | C15 | H15 | H15B | 120.0° | 120.0° |
| N2 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | N2 | C16 | H16 | 1.3° | 90.0° |
| C15 | N2 | C16 | H16A | 118.7° | 30.0° |
| C15 | N2 | C16 | H16B | 121.3° | 150.0° |
| C16 | N2 | C15 | H15 | 1.3° | 90.0° |
| C16 | N2 | C15 | H15A | 121.3° | 30.0° |
| C16 | N2 | C15 | H15B | 118.7° | 150.0° |
| N2 | C16 | H16 | H16A | 120.0° | 120.0° |
| N2 | C16 | H16 | H16B | 120.0° | 120.0° |
| N2 | C16 | H16A | H16B | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C8 | 179.8° | 180.0° |
| C4 | C5 | C6 | C8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.3° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C6 | C7 | H7 | 179.2° | 179.8° |
| C8 | C5 | C6 | C7 | 179.6° | 179.7° |
| C8 | C5 | C4 | H4 | 0.2° | 0.1° |
| C8 | C5 | C6 | H6 | 0.4° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C10 | C9 | C14 | H14 | 179.9° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | C18 | 180.0° | 180.0° |
| C11 | C12 | C13 | C18 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C11 | C12 | C18 | H18 | 90.1° | 90.0° |
| C11 | C12 | C18 | H18A | 149.9° | 150.0° |
| C11 | C12 | C18 | H18B | 29.9° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C18 | H18 | 90.1° | 90.0° |
| C13 | C12 | C18 | H18A | 29.9° | 30.0° |
| C13 | C12 | C18 | H18B | 149.9° | 150.0° |
| C18 | C12 | C13 | C14 | 179.9° | 180.0° |
| C18 | C12 | C11 | H11 | 0.0° | 0.0° |
| C18 | C12 | C13 | H13 | 0.1° | 0.0° |
| C12 | C18 | H18 | H18A | 120.0° | 120.0° |
| C12 | C18 | H18 | H18B | 120.0° | 120.0° |
| C12 | C18 | H18A | H18B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H6 | C6 | C7 | H7 | 0.8° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
