TX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.47Å | Aromatic |
| O20 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| BR23 | C2 | sing | 1.89Å | 1.88Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | BR24 | sing | 1.89Å | 1.88Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | sing | 1.47Å | 1.45Å | |
| 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 | |
| O17 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | C15 | doub | 1.40Å | 1.50Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | C15 | sing | 1.48Å | 1.41Å | |
| O19 | N16 | sing | 1.22Å | 1.38Å | |
| N16 | O18 | doub | 1.22Å | 1.22Å | |
| C21 | O20 | sing | 1.35Å | 1.44Å | |
| O22 | C21 | doub | 1.21Å | 1.22Å | |
| C25 | C21 | sing | 1.48Å | 1.49Å | |
| C30 | C25 | doub | 1.40Å | 1.48Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| CL31 | C30 | sing | 1.74Å | 1.79Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O20 | 119.0° | 120.1° |
| C2 | C1 | C6 | 119.5° | 119.9° |
| C1 | C2 | BR23 | 118.2° | 120.0° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| O20 | C1 | C6 | 121.5° | 120.0° |
| C1 | O20 | C21 | 121.8° | 117.0° |
| C1 | C6 | C5 | 117.5° | 119.9° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| BR23 | C2 | C3 | 122.4° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | BR24 | 117.9° | 119.9° |
| C3 | C4 | C5 | 123.4° | 120.1° |
| BR24 | C4 | C5 | 118.7° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | C7 | 122.6° | 120.0° |
| C6 | C7 | N8 | 110.8° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C7 | H7A | 109.0° | 109.5° |
| N8 | C7 | H7 | 109.0° | 109.4° |
| N8 | C7 | H7A | 109.0° | 109.5° |
| C7 | N8 | C9 | 123.0° | 120.0° |
| C7 | N8 | HN8 | 118.5° | 120.0° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| C9 | N8 | HN8 | 118.5° | 120.0° |
| N8 | C9 | O17 | 122.5° | 120.0° |
| N8 | C9 | C10 | 118.5° | 120.0° |
| O17 | C9 | C10 | 118.9° | 120.0° |
| C9 | C10 | C15 | 121.8° | 120.1° |
| C9 | C10 | C11 | 119.6° | 120.2° |
| C15 | C10 | C11 | 118.7° | 119.7° |
| C10 | C15 | C14 | 119.1° | 119.8° |
| C10 | C15 | N16 | 121.2° | 120.1° |
| C10 | C11 | C12 | 119.7° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C13 | 121.8° | 120.2° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C13 | C12 | H12 | 119.1° | 119.9° |
| C12 | C13 | C14 | 120.7° | 120.2° |
| C12 | C13 | H13 | 119.7° | 119.9° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | N16 | 119.7° | 120.1° |
| C15 | N16 | O19 | 118.5° | 120.0° |
| C15 | N16 | O18 | 121.4° | 120.0° |
| O19 | N16 | O18 | 120.1° | 120.0° |
| O20 | C21 | O22 | 120.5° | 120.0° |
| O20 | C21 | C25 | 115.9° | 120.0° |
| O22 | C21 | C25 | 123.6° | 120.0° |
| C21 | C25 | C30 | 121.7° | 120.1° |
| C21 | C25 | C26 | 119.2° | 120.2° |
| C30 | C25 | C26 | 119.1° | 119.7° |
| C25 | C30 | C29 | 119.1° | 119.8° |
| C25 | C30 | CL31 | 120.8° | 120.1° |
| C25 | C26 | C27 | 119.7° | 119.9° |
| C25 | C26 | H26 | 120.2° | 120.1° |
| C27 | C26 | H26 | 120.1° | 120.1° |
| C26 | C27 | C28 | 121.1° | 120.2° |
| C26 | C27 | H27 | 119.4° | 119.9° |
| C28 | C27 | H27 | 119.4° | 119.9° |
| C27 | C28 | C29 | 121.3° | 120.3° |
| C27 | C28 | H28 | 119.3° | 119.9° |
| C29 | C28 | H28 | 119.4° | 119.8° |
| C28 | C29 | C30 | 119.6° | 120.2° |
| C28 | C29 | H29 | 120.2° | 119.9° |
| C30 | C29 | H29 | 120.2° | 119.9° |
| C29 | C30 | CL31 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O20 | C6 | 178.9° | 179.7° |
| C1 | C2 | BR23 | C3 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| C2 | C1 | O20 | C21 | 76.7° | 89.7° |
| O20 | C1 | C2 | BR23 | 0.5° | 0.3° |
| O20 | C1 | C2 | C3 | 179.3° | 179.7° |
| O20 | C1 | C6 | C5 | 179.3° | 179.7° |
| O20 | C1 | C6 | C7 | 1.2° | 0.3° |
| C1 | O20 | C21 | O22 | 0.6° | 0.1° |
| C1 | O20 | C21 | C25 | 179.6° | 180.0° |
| C6 | C1 | C2 | BR23 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | C7 | 179.5° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C1 | C6 | C7 | N8 | 145.4° | 80.0° |
| C1 | C6 | C7 | H7 | 94.6° | 160.1° |
| C1 | C6 | C7 | H7A | 25.5° | 40.0° |
| C6 | C1 | O20 | C21 | 104.4° | 90.0° |
| BR23 | C2 | C3 | C4 | 179.2° | 179.9° |
| BR23 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | BR24 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C4 | BR24 | C5 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| H3 | C3 | C4 | BR24 | 0.3° | 0.1° |
| H3 | C3 | C4 | C5 | 179.1° | 179.9° |
| BR24 | C4 | C5 | C6 | 179.7° | 180.0° |
| BR24 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C6 | C7 | N8 | 35.1° | 99.9° |
| C5 | C6 | C7 | H7 | 84.9° | 20.0° |
| C5 | C6 | C7 | H7A | 155.1° | 140.0° |
| H5 | C5 | C6 | C7 | 0.1° | 0.0° |
| C6 | C7 | N8 | H7 | 120.0° | 120.0° |
| C6 | C7 | N8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.5° | 120.1° |
| C6 | C7 | N8 | C9 | 97.6° | 180.0° |
| C6 | C7 | N8 | HN8 | 82.4° | 0.1° |
| N8 | C7 | H7 | H7A | 119.5° | 120.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | O17 | 15.1° | 0.0° |
| C7 | N8 | C9 | C10 | 165.8° | 179.9° |
| H7 | C7 | N8 | C9 | 22.4° | 60.0° |
| H7 | C7 | N8 | HN8 | 157.6° | 120.0° |
| H7A | C7 | N8 | C9 | 142.4° | 60.0° |
| H7A | C7 | N8 | HN8 | 37.6° | 120.0° |
| N8 | C9 | O17 | C10 | 179.1° | 180.0° |
| N8 | C9 | C10 | C15 | 114.4° | 124.8° |
| N8 | C9 | C10 | C11 | 66.3° | 54.8° |
| HN8 | N8 | C9 | O17 | 164.9° | 180.0° |
| HN8 | N8 | C9 | C10 | 14.2° | 0.0° |
| O17 | C9 | C10 | C15 | 64.8° | 55.2° |
| O17 | C9 | C10 | C11 | 114.5° | 125.2° |
| C9 | C10 | C15 | C11 | 179.3° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.1° |
| C9 | C10 | C15 | C14 | 179.9° | 179.7° |
| C9 | C10 | C15 | N16 | 1.8° | 0.0° |
| C15 | C10 | C11 | C12 | 0.7° | 0.3° |
| C15 | C10 | C11 | H11 | 179.3° | 179.7° |
| C10 | C15 | C14 | C13 | 0.6° | 0.6° |
| C10 | C15 | C14 | N16 | 178.2° | 179.7° |
| C10 | C15 | C14 | H14 | 179.4° | 179.7° |
| C10 | C15 | N16 | O19 | 30.9° | 6.8° |
| C10 | C15 | N16 | O18 | 151.5° | 173.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.9° |
| C11 | C10 | C15 | C14 | 0.8° | 0.6° |
| C11 | C10 | C15 | N16 | 178.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| H11 | C11 | C12 | C13 | 179.5° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.7° | 179.9° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | N16 | 178.7° | 179.7° |
| H13 | C13 | C14 | C15 | 179.7° | 179.7° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | N16 | O19 | 147.3° | 173.5° |
| C14 | C15 | N16 | O18 | 30.4° | 6.6° |
| H14 | C14 | C15 | N16 | 1.3° | 0.0° |
| C15 | N16 | O19 | O18 | 177.7° | 179.9° |
| O20 | C21 | O22 | C25 | 179.8° | 179.9° |
| O20 | C21 | C25 | C30 | 134.7° | 179.7° |
| O20 | C21 | C25 | C26 | 43.4° | 0.1° |
| O22 | C21 | C25 | C30 | 45.1° | 0.2° |
| O22 | C21 | C25 | C26 | 136.9° | 180.0° |
| C21 | C25 | C30 | C26 | 178.0° | 179.8° |
| C21 | C25 | C26 | C27 | 179.6° | 180.0° |
| C21 | C25 | C26 | H26 | 0.4° | 0.0° |
| C21 | C25 | C30 | C29 | 179.5° | 179.7° |
| C21 | C25 | C30 | CL31 | 1.0° | 0.0° |
| C30 | C25 | C26 | C27 | 1.5° | 0.3° |
| C30 | C25 | C26 | H26 | 178.5° | 179.7° |
| C25 | C30 | C29 | C28 | 0.6° | 0.6° |
| C25 | C30 | C29 | CL31 | 179.5° | 179.7° |
| C25 | C30 | C29 | H29 | 179.4° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.0° |
| C25 | C26 | C27 | H27 | 179.2° | 180.0° |
| C26 | C25 | C30 | C29 | 1.4° | 0.6° |
| C26 | C25 | C30 | CL31 | 179.0° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| H26 | C26 | C27 | C28 | 179.2° | 180.0° |
| H26 | C26 | C27 | H27 | 0.8° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| H27 | C27 | C28 | C29 | 180.0° | 179.9° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | CL31 | 179.8° | 179.7° |
| H28 | C28 | C29 | C30 | 179.9° | 179.7° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| H29 | C29 | C30 | CL31 | 0.2° | 0.0° |
