TV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| N7 | C2 | sing | 1.39Å | 1.40Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| BR8 | C3 | sing | 1.89Å | 1.89Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N9 | C10 | sing | 1.35Å | 1.38Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | C12 | sing | 1.48Å | 1.48Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| F19 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N20 | sing | 1.40Å | 1.39Å | |
| C17 | F18 | sing | 1.35Å | 1.34Å | |
| N20 | S21 | sing | 1.66Å | 1.69Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O23 | S21 | doub | 1.42Å | 1.45Å | |
| C24 | S21 | sing | 1.81Å | 1.79Å | |
| S21 | O22 | doub | 1.42Å | 1.45Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.7° | 121.7° |
| N1 | C2 | N7 | 115.3° | 119.6° |
| N1 | C2 | C3 | 123.1° | 120.7° |
| N1 | C6 | C5 | 123.0° | 120.8° |
| N1 | C6 | H6 | 118.5° | 119.6° |
| N7 | C2 | C3 | 121.6° | 119.7° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.5° | 120.0° |
| C2 | C3 | BR8 | 120.9° | 120.4° |
| C2 | C3 | C4 | 118.7° | 119.2° |
| BR8 | C3 | C4 | 120.4° | 120.4° |
| C3 | C4 | C5 | 119.0° | 118.5° |
| C3 | C4 | H4 | 120.5° | 120.7° |
| C5 | C4 | H4 | 120.5° | 120.8° |
| C4 | C5 | C6 | 118.5° | 119.2° |
| C4 | C5 | N9 | 121.6° | 120.4° |
| C6 | C5 | N9 | 119.9° | 120.4° |
| C5 | C6 | H6 | 118.5° | 119.6° |
| C5 | N9 | C10 | 129.8° | 120.0° |
| C5 | N9 | HN9 | 115.1° | 120.0° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| C10 | N9 | HN9 | 115.1° | 120.0° |
| N9 | C10 | C12 | 113.6° | 120.0° |
| N9 | C10 | O11 | 127.0° | 120.0° |
| C12 | C10 | O11 | 119.4° | 120.0° |
| C10 | C12 | C13 | 122.3° | 120.2° |
| C10 | C12 | C17 | 117.7° | 120.2° |
| C13 | C12 | C17 | 120.0° | 119.7° |
| C12 | C13 | F19 | 120.5° | 120.0° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C17 | C16 | 120.2° | 119.8° |
| C12 | C17 | F18 | 119.4° | 120.1° |
| F19 | C13 | C14 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H14 | 120.0° | 119.8° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.3° |
| C14 | C15 | H15 | 120.1° | 119.8° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | N20 | 122.8° | 120.0° |
| C17 | C16 | N20 | 117.1° | 120.0° |
| C16 | C17 | F18 | 120.4° | 120.1° |
| C16 | N20 | S21 | 118.9° | 120.0° |
| C16 | N20 | HN20 | 106.5° | 120.0° |
| S21 | N20 | HN20 | 106.4° | 120.0° |
| N20 | S21 | O23 | 107.8° | 104.3° |
| N20 | S21 | C24 | 97.6° | 104.4° |
| N20 | S21 | O22 | 106.9° | 104.3° |
| O23 | S21 | C24 | 111.4° | 110.6° |
| O23 | S21 | O22 | 126.2° | 121.0° |
| C24 | S21 | O22 | 103.2° | 110.5° |
| S21 | C24 | C25 | 110.6° | 109.5° |
| S21 | C24 | H24 | 109.1° | 109.5° |
| S21 | C24 | H24A | 109.1° | 109.5° |
| C25 | C24 | H24 | 109.1° | 109.5° |
| C25 | C24 | H24A | 109.1° | 109.4° |
| C24 | C25 | C26 | 113.4° | 109.5° |
| C24 | C25 | H25 | 108.2° | 109.5° |
| C24 | C25 | H25A | 108.2° | 109.4° |
| H24 | C24 | H24A | 109.9° | 109.5° |
| C26 | C25 | H25 | 108.2° | 109.5° |
| C26 | C25 | H25A | 108.2° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.5° | 109.5° |
| H25 | C25 | H25A | 110.8° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N7 | C3 | 179.9° | 179.9° |
| N1 | C2 | C3 | BR8 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | H6 | 179.8° | 179.9° |
| N1 | C2 | N7 | HN7 | 0.0° | 0.1° |
| N1 | C2 | N7 | HN7A | 120.0° | 180.0° |
| C6 | N1 | C2 | N7 | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | N9 | 179.4° | 180.0° |
| N7 | C2 | C3 | BR8 | 0.7° | 0.1° |
| N7 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| C2 | C3 | BR8 | C4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C2 | N7 | HN7 | 179.9° | 180.0° |
| C3 | C2 | N7 | HN7A | 60.1° | 0.1° |
| BR8 | C3 | C4 | C5 | 179.1° | 179.9° |
| BR8 | C3 | C4 | H4 | 0.9° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | N9 | 179.6° | 180.0° |
| C4 | C5 | C6 | N9 | 178.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C4 | C5 | N9 | C10 | 36.4° | 26.3° |
| C4 | C5 | N9 | HN9 | 143.6° | 153.6° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| H4 | C4 | C5 | N9 | 0.4° | 0.0° |
| C6 | C5 | N9 | C10 | 144.8° | 153.6° |
| C6 | C5 | N9 | HN9 | 35.2° | 26.5° |
| N9 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C5 | N9 | C10 | C12 | 180.0° | 174.1° |
| C5 | N9 | C10 | O11 | 2.5° | 5.9° |
| N9 | C10 | C12 | O11 | 177.7° | 180.0° |
| N9 | C10 | C12 | C13 | 64.0° | 90.3° |
| N9 | C10 | C12 | C17 | 114.5° | 90.0° |
| HN9 | N9 | C10 | C12 | 0.0° | 5.8° |
| HN9 | N9 | C10 | O11 | 177.5° | 174.2° |
| C10 | C12 | C13 | C17 | 178.4° | 179.8° |
| C10 | C12 | C13 | F19 | 1.1° | 0.1° |
| C10 | C12 | C13 | C14 | 178.7° | 180.0° |
| C10 | C12 | C17 | C16 | 178.9° | 179.7° |
| C10 | C12 | C17 | F18 | 1.6° | 0.0° |
| O11 | C10 | C12 | C13 | 118.4° | 89.8° |
| O11 | C10 | C12 | C17 | 63.2° | 90.0° |
| C12 | C13 | F19 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C13 | C12 | C17 | F18 | 180.0° | 179.7° |
| C17 | C12 | C13 | F19 | 179.5° | 179.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C17 | C16 | C15 | 0.2° | 0.6° |
| C12 | C17 | C16 | F18 | 179.5° | 179.7° |
| C12 | C17 | C16 | N20 | 179.7° | 179.7° |
| F19 | C13 | C14 | C15 | 180.0° | 180.0° |
| F19 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | C16 | N20 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.5° | 180.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| C15 | C16 | C17 | N20 | 179.9° | 179.7° |
| C15 | C16 | C17 | F18 | 179.6° | 179.7° |
| C15 | C16 | N20 | S21 | 1.1° | 35.4° |
| C15 | C16 | N20 | HN20 | 118.9° | 144.5° |
| H15 | C15 | C16 | C17 | 179.6° | 179.7° |
| H15 | C15 | C16 | N20 | 0.2° | 0.0° |
| C17 | C16 | N20 | S21 | 179.0° | 144.3° |
| C17 | C16 | N20 | HN20 | 61.0° | 35.8° |
| N20 | C16 | C17 | F18 | 0.2° | 0.0° |
| C16 | N20 | S21 | HN20 | 120.0° | 180.0° |
| C16 | N20 | S21 | O23 | 40.4° | 56.1° |
| C16 | N20 | S21 | C24 | 75.0° | 60.0° |
| C16 | N20 | S21 | O22 | 178.7° | 176.1° |
| N20 | S21 | O23 | C24 | 106.0° | 111.7° |
| N20 | S21 | O23 | O22 | 127.8° | 116.8° |
| N20 | S21 | C24 | O22 | 109.4° | 111.6° |
| N20 | S21 | C24 | C25 | 67.0° | 180.0° |
| N20 | S21 | C24 | H24 | 53.0° | 60.0° |
| N20 | S21 | C24 | H24A | 173.0° | 60.0° |
| HN20 | N20 | S21 | O23 | 79.6° | 123.9° |
| HN20 | N20 | S21 | C24 | 165.0° | 120.0° |
| HN20 | N20 | S21 | O22 | 58.7° | 4.0° |
| O23 | S21 | C24 | O22 | 138.0° | 136.8° |
| O23 | S21 | C24 | C25 | 179.6° | 68.4° |
| O23 | S21 | C24 | H24 | 59.6° | 51.6° |
| O23 | S21 | C24 | H24A | 60.5° | 171.7° |
| S21 | C24 | C25 | H24 | 120.0° | 120.0° |
| S21 | C24 | C25 | H24A | 120.0° | 120.0° |
| S21 | C24 | H24 | H24A | 119.5° | 120.1° |
| S21 | C24 | C25 | C26 | 178.4° | 180.0° |
| S21 | C24 | C25 | H25 | 58.4° | 60.0° |
| S21 | C24 | C25 | H25A | 61.6° | 60.0° |
| O22 | S21 | C24 | C25 | 42.4° | 68.4° |
| O22 | S21 | C24 | H24 | 162.4° | 171.6° |
| O22 | S21 | C24 | H24A | 77.6° | 51.6° |
| C25 | C24 | H24 | H24A | 119.5° | 119.9° |
| C24 | C25 | C26 | H25 | 120.0° | 120.0° |
| C24 | C25 | C26 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25A | 118.4° | 119.9° |
| C24 | C25 | C26 | H26 | 180.0° | 60.0° |
| C24 | C25 | C26 | H26A | 60.0° | 60.0° |
| C24 | C25 | C26 | H26B | 60.0° | 180.0° |
| H24 | C24 | C25 | C26 | 61.6° | 60.0° |
| H24 | C24 | C25 | H25 | 178.4° | 180.0° |
| H24 | C24 | C25 | H25A | 58.4° | 60.1° |
| H24A | C24 | C25 | C26 | 58.4° | 60.0° |
| H24A | C24 | C25 | H25 | 61.6° | 60.1° |
| H24A | C24 | C25 | H25A | 178.4° | 180.0° |
| C26 | C25 | H25 | H25A | 118.4° | 120.1° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 60.0° | 180.0° |
| H25 | C25 | C26 | H26A | 180.0° | 60.0° |
| H25 | C25 | C26 | H26B | 60.0° | 60.0° |
| H25A | C25 | C26 | H26 | 60.0° | 60.0° |
| H25A | C25 | C26 | H26A | 60.0° | 179.9° |
| H25A | C25 | C26 | H26B | 180.0° | 60.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
