TX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.39Å | 1.48Å | Aromatic |
| C1 | O20 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.39Å | 1.48Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | BR18 | sing | 1.89Å | 1.91Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| BR19 | C4 | sing | 1.89Å | 1.89Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| N8 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.33Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | O10 | doub | 1.22Å | 1.23Å | |
| C16 | C11 | doub | 1.40Å | 1.49Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | CL17 | sing | 1.74Å | 1.80Å | |
| O20 | C21 | sing | 1.35Å | 1.43Å | |
| C23 | C21 | sing | 1.48Å | 1.50Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.48Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | O20 | 119.1° | 120.1° |
| C6 | C1 | C2 | 120.2° | 119.9° |
| C1 | C6 | C5 | 118.0° | 120.0° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| O20 | C1 | C2 | 120.7° | 120.0° |
| C1 | O20 | C21 | 121.8° | 117.0° |
| C1 | C2 | C3 | 117.7° | 119.9° |
| C1 | C2 | BR18 | 118.9° | 120.1° |
| C3 | C2 | BR18 | 123.4° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 122.8° | 120.1° |
| C3 | C4 | BR19 | 120.4° | 119.9° |
| C5 | C4 | BR19 | 116.8° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | C7 | 122.2° | 120.1° |
| C6 | C7 | N8 | 110.2° | 109.4° |
| C6 | C7 | H7 | 109.2° | 109.5° |
| C6 | C7 | H7A | 109.2° | 109.5° |
| N8 | C7 | H7 | 109.2° | 109.4° |
| N8 | C7 | H7A | 109.3° | 109.5° |
| C7 | N8 | C9 | 120.6° | 120.0° |
| C7 | N8 | HN8 | 119.7° | 120.0° |
| H7 | C7 | H7A | 109.7° | 109.5° |
| C9 | N8 | HN8 | 119.7° | 120.0° |
| N8 | C9 | C11 | 119.7° | 120.0° |
| N8 | C9 | O10 | 121.5° | 120.0° |
| C11 | C9 | O10 | 118.9° | 120.0° |
| C9 | C11 | C16 | 120.1° | 120.1° |
| C9 | C11 | C12 | 121.1° | 120.2° |
| C16 | C11 | C12 | 118.8° | 119.7° |
| C11 | C16 | C15 | 119.4° | 119.8° |
| C11 | C16 | CL17 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.1° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C12 | C13 | C14 | 121.0° | 120.2° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | 121.3° | 120.3° |
| C13 | C14 | H14 | 119.3° | 119.8° |
| C15 | C14 | H14 | 119.3° | 119.8° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C16 | CL17 | 120.9° | 120.1° |
| O20 | C21 | C23 | 116.1° | 120.0° |
| O20 | C21 | O22 | 119.9° | 119.9° |
| C23 | C21 | O22 | 124.0° | 120.0° |
| C21 | C23 | C24 | 119.8° | 120.2° |
| C21 | C23 | C28 | 120.6° | 120.2° |
| C24 | C23 | C28 | 119.6° | 119.7° |
| C23 | C24 | C25 | 119.4° | 119.8° |
| C23 | C24 | H24 | 120.3° | 120.0° |
| C23 | C28 | C27 | 118.8° | 119.9° |
| C23 | C28 | C29 | 120.3° | 120.0° |
| C25 | C24 | H24 | 120.3° | 120.2° |
| C24 | C25 | C26 | 120.9° | 120.2° |
| C24 | C25 | H25 | 119.5° | 119.9° |
| C26 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | C27 | 121.5° | 120.3° |
| C25 | C26 | H26 | 119.3° | 119.9° |
| C27 | C26 | H26 | 119.2° | 119.9° |
| C26 | C27 | C28 | 119.8° | 120.2° |
| C26 | C27 | H27 | 120.1° | 119.9° |
| C28 | C27 | H27 | 120.1° | 119.9° |
| C27 | C28 | C29 | 120.9° | 120.1° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H29A | 109.5° | 109.5° |
| C28 | C29 | H29B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.4° | 109.4° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | O20 | C2 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | BR18 | 178.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | C7 | 179.5° | 179.5° |
| C1 | C6 | C5 | H5 | 179.6° | 179.7° |
| C1 | C6 | C7 | N8 | 141.5° | 79.5° |
| C1 | C6 | C7 | H7 | 98.5° | 160.6° |
| C1 | C6 | C7 | H7A | 21.5° | 40.5° |
| C6 | C1 | O20 | C21 | 107.6° | 90.3° |
| O20 | C1 | C2 | C3 | 179.7° | 180.0° |
| O20 | C1 | C2 | BR18 | 0.5° | 0.1° |
| O20 | C1 | C6 | C5 | 179.2° | 179.7° |
| O20 | C1 | C6 | C7 | 0.3° | 0.2° |
| C1 | O20 | C21 | C23 | 177.0° | 180.0° |
| C1 | O20 | C21 | O22 | 3.5° | 0.0° |
| C1 | C2 | C3 | BR18 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | C7 | 179.6° | 179.9° |
| C2 | C1 | O20 | C21 | 73.1° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | BR19 | 179.2° | 180.0° |
| BR18 | C2 | C3 | C4 | 178.6° | 180.0° |
| BR18 | C2 | C3 | H3 | 1.4° | 0.0° |
| C3 | C4 | C5 | BR19 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | BR19 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.9° | 179.9° |
| BR19 | C4 | C5 | C6 | 179.7° | 179.7° |
| BR19 | C4 | C5 | H5 | 0.3° | 0.1° |
| C5 | C6 | C7 | N8 | 37.9° | 100.0° |
| C5 | C6 | C7 | H7 | 82.1° | 20.0° |
| C5 | C6 | C7 | H7A | 157.9° | 140.0° |
| H5 | C5 | C6 | C7 | 0.1° | 0.3° |
| C6 | C7 | N8 | H7 | 120.0° | 119.9° |
| C6 | C7 | N8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.7° | 120.0° |
| C6 | C7 | N8 | C9 | 102.9° | 180.0° |
| C6 | C7 | N8 | HN8 | 77.1° | 0.0° |
| N8 | C7 | H7 | H7A | 119.7° | 120.1° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 175.9° | 180.0° |
| C7 | N8 | C9 | O10 | 5.2° | 0.0° |
| H7 | C7 | N8 | C9 | 17.1° | 60.0° |
| H7 | C7 | N8 | HN8 | 162.9° | 120.0° |
| H7A | C7 | N8 | C9 | 137.1° | 60.0° |
| H7A | C7 | N8 | HN8 | 42.9° | 120.0° |
| N8 | C9 | C11 | O10 | 179.0° | 180.0° |
| N8 | C9 | C11 | C16 | 79.8° | 179.7° |
| N8 | C9 | C11 | C12 | 100.2° | 0.0° |
| HN8 | N8 | C9 | C11 | 4.1° | 0.0° |
| HN8 | N8 | C9 | O10 | 174.8° | 180.0° |
| C9 | C11 | C16 | C12 | 180.0° | 179.7° |
| C9 | C11 | C12 | C13 | 179.9° | 180.0° |
| C9 | C11 | C12 | H12 | 0.1° | 0.0° |
| C9 | C11 | C16 | C15 | 179.7° | 179.7° |
| C9 | C11 | C16 | CL17 | 0.3° | 0.3° |
| O10 | C9 | C11 | C16 | 99.2° | 0.3° |
| O10 | C9 | C11 | C12 | 80.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C11 | C16 | C15 | CL17 | 179.9° | 179.4° |
| C11 | C16 | C15 | H15 | 179.7° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.5° |
| C12 | C11 | C16 | CL17 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | CL17 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 180.0° | 179.8° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H15 | C15 | C16 | CL17 | 0.2° | 0.2° |
| O20 | C21 | C23 | O22 | 179.5° | 180.0° |
| O20 | C21 | C23 | C24 | 41.1° | 6.2° |
| O20 | C21 | C23 | C28 | 137.7° | 173.5° |
| C21 | C23 | C24 | C28 | 178.8° | 179.6° |
| C21 | C23 | C24 | C25 | 179.4° | 180.0° |
| C21 | C23 | C24 | H24 | 0.5° | 0.1° |
| C21 | C23 | C28 | C27 | 179.8° | 179.7° |
| C21 | C23 | C28 | C29 | 0.8° | 0.1° |
| O22 | C21 | C23 | C24 | 139.4° | 173.8° |
| O22 | C21 | C23 | C28 | 41.8° | 6.6° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C23 | C28 | C27 | 1.0° | 0.6° |
| C24 | C23 | C28 | C29 | 179.6° | 179.7° |
| C28 | C23 | C24 | C25 | 0.6° | 0.3° |
| C28 | C23 | C24 | H24 | 179.3° | 179.8° |
| C23 | C28 | C27 | C26 | 0.8° | 0.6° |
| C23 | C28 | C27 | C29 | 179.4° | 179.6° |
| C23 | C28 | C27 | H27 | 179.2° | 179.7° |
| C23 | C28 | C29 | H29 | 90.3° | 83.4° |
| C23 | C28 | C29 | H29A | 149.7° | 156.7° |
| C23 | C28 | C29 | H29B | 29.7° | 36.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 179.9° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | C29 | 179.8° | 179.7° |
| H26 | C26 | C27 | C28 | 179.8° | 179.7° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
| C27 | C28 | C29 | H29 | 90.3° | 96.2° |
| C27 | C28 | C29 | H29A | 29.7° | 23.7° |
| C27 | C28 | C29 | H29B | 149.7° | 143.7° |
| H27 | C27 | C28 | C29 | 0.2° | 0.1° |
| C28 | C29 | H29 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29B | 120.0° | 120.1° |
| C28 | C29 | H29A | H29B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 119.9° | 120.0° |
