TXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C9 | doub | 1.22Å | 1.25Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C9 | C2 | sing | 1.48Å | 1.49Å | |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | O17 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O16 | sing | 1.36Å | 1.36Å | |
| C14 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | O19 | doub | 1.22Å | 1.25Å | |
| C10 | C1 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O20 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O15 | sing | 1.36Å | 1.36Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C9 | C8 | 119.7° | 120.4° |
| O18 | C9 | C2 | 119.5° | 120.4° |
| C8 | C9 | C2 | 120.7° | 119.2° |
| C9 | C8 | C13 | 120.4° | 120.6° |
| C9 | C8 | C7 | 119.7° | 119.7° |
| C9 | C2 | C1 | 119.3° | 119.5° |
| C9 | C2 | C3 | 120.7° | 120.5° |
| C13 | C8 | C7 | 119.9° | 119.7° |
| C8 | C13 | O17 | 119.6° | 120.1° |
| C8 | C13 | C12 | 120.4° | 119.8° |
| C8 | C7 | C14 | 119.7° | 119.7° |
| C8 | C7 | C10 | 119.8° | 119.7° |
| O17 | C13 | C12 | 120.0° | 120.1° |
| C13 | O17 | HO17 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.8° | 120.5° |
| C13 | C12 | H12 | 120.1° | 119.8° |
| C12 | C11 | C14 | 119.6° | 120.5° |
| C11 | C12 | H12 | 120.1° | 119.7° |
| C12 | C11 | H11 | 120.2° | 119.8° |
| C11 | C14 | O16 | 120.2° | 120.1° |
| C11 | C14 | C7 | 120.6° | 119.8° |
| C14 | C11 | H11 | 120.2° | 119.7° |
| O16 | C14 | C7 | 119.1° | 120.1° |
| C14 | O16 | HO16 | 109.5° | 114.0° |
| C14 | C7 | C10 | 120.5° | 120.6° |
| C7 | C10 | O19 | 120.2° | 120.4° |
| C7 | C10 | C1 | 120.0° | 119.2° |
| O19 | C10 | C1 | 119.7° | 120.4° |
| C10 | C1 | C2 | 120.5° | 119.8° |
| C10 | C1 | C6 | 119.9° | 120.6° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.6° | 119.7° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.5° | 119.4° |
| C1 | C6 | O15 | 119.9° | 120.3° |
| C3 | C4 | C5 | 119.7° | 120.5° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | H4 | 120.2° | 119.8° |
| C4 | C5 | O20 | 120.9° | 119.8° |
| C4 | C5 | C6 | 120.2° | 120.4° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| O20 | C5 | C6 | 118.8° | 119.8° |
| C5 | O20 | HO20 | 109.5° | 114.0° |
| C5 | C6 | O15 | 119.6° | 120.3° |
| C6 | O15 | HO15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C9 | C8 | C2 | 179.9° | 179.7° |
| O18 | C9 | C8 | C13 | 0.3° | 13.8° |
| O18 | C9 | C8 | C7 | 179.9° | 166.2° |
| O18 | C9 | C2 | C1 | 179.9° | 166.0° |
| O18 | C9 | C2 | C3 | 0.2° | 13.9° |
| C9 | C8 | C13 | C7 | 179.7° | 180.0° |
| C9 | C8 | C13 | O17 | 0.7° | 0.1° |
| C9 | C8 | C13 | C12 | 179.9° | 180.0° |
| C9 | C8 | C7 | C14 | 179.7° | 179.9° |
| C9 | C8 | C7 | C10 | 0.1° | 0.1° |
| C8 | C9 | C2 | C1 | 0.0° | 14.2° |
| C8 | C9 | C2 | C3 | 179.7° | 165.8° |
| C2 | C9 | C8 | C13 | 179.7° | 165.9° |
| C2 | C9 | C8 | C7 | 0.0° | 14.1° |
| C9 | C2 | C1 | C10 | 0.0° | 0.5° |
| C9 | C2 | C1 | C3 | 179.7° | 179.9° |
| C9 | C2 | C1 | C6 | 179.5° | 179.8° |
| C9 | C2 | C3 | C4 | 179.7° | 179.9° |
| C9 | C2 | C3 | H3 | 0.3° | 0.2° |
| C8 | C13 | O17 | C12 | 179.2° | 180.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C8 | C7 | C14 | 0.0° | 0.1° |
| C13 | C8 | C7 | C10 | 179.7° | 179.9° |
| C8 | C13 | O17 | HO17 | 169.1° | 90.0° |
| C8 | C13 | C12 | H12 | 179.6° | 180.0° |
| C7 | C8 | C13 | O17 | 179.6° | 179.9° |
| C7 | C8 | C13 | C12 | 0.4° | 0.0° |
| C8 | C7 | C14 | C11 | 0.3° | 0.1° |
| C8 | C7 | C14 | O16 | 179.8° | 180.0° |
| C8 | C7 | C14 | C10 | 179.7° | 180.0° |
| C8 | C7 | C10 | O19 | 179.2° | 166.3° |
| C8 | C7 | C10 | C1 | 0.1° | 13.7° |
| O17 | C13 | C12 | C11 | 179.7° | 180.0° |
| O17 | C13 | C12 | H12 | 0.4° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 0.2° | 0.0° |
| C12 | C13 | O17 | HO17 | 10.1° | 89.9° |
| C13 | C12 | C11 | H11 | 179.8° | 179.9° |
| C12 | C11 | C14 | H11 | 180.0° | 179.9° |
| C12 | C11 | C14 | O16 | 179.9° | 180.0° |
| C12 | C11 | C14 | C7 | 0.2° | 0.1° |
| C11 | C14 | O16 | C7 | 179.9° | 179.9° |
| C11 | C14 | C7 | C10 | 179.9° | 179.9° |
| C14 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C14 | O16 | HO16 | 170.1° | 89.9° |
| O16 | C14 | C7 | C10 | 0.2° | 0.1° |
| O16 | C14 | C11 | H11 | 0.1° | 0.1° |
| C14 | C7 | C10 | O19 | 0.5° | 13.7° |
| C14 | C7 | C10 | C1 | 179.8° | 166.3° |
| C7 | C14 | C11 | H11 | 179.8° | 180.0° |
| C7 | C14 | O16 | HO16 | 10.0° | 90.0° |
| C7 | C10 | O19 | C1 | 179.3° | 180.0° |
| C7 | C10 | C1 | C2 | 0.1° | 13.5° |
| C7 | C10 | C1 | C6 | 179.6° | 166.2° |
| O19 | C10 | C1 | C2 | 179.2° | 166.5° |
| O19 | C10 | C1 | C6 | 0.2° | 13.8° |
| C10 | C1 | C2 | C6 | 179.5° | 179.7° |
| C10 | C1 | C2 | C3 | 179.7° | 179.6° |
| C10 | C1 | C6 | C5 | 179.8° | 179.1° |
| C10 | C1 | C6 | O15 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 0.6° | 0.2° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C2 | C1 | C6 | O15 | 179.8° | 179.8° |
| C1 | C2 | C3 | H3 | 179.4° | 179.7° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.9° |
| C1 | C6 | C5 | O20 | 179.9° | 179.7° |
| C1 | C6 | C5 | O15 | 179.4° | 179.2° |
| C1 | C6 | O15 | HO15 | 170.1° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O20 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.6° |
| C4 | C5 | O20 | C6 | 179.6° | 179.4° |
| C4 | C5 | C6 | O15 | 179.9° | 179.9° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | O20 | HO20 | 55.4° | 90.0° |
| O20 | C5 | C6 | O15 | 0.5° | 0.5° |
| O20 | C5 | C4 | H4 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.7° | 179.4° |
| C6 | C5 | O20 | HO20 | 124.3° | 89.4° |
| C5 | C6 | O15 | HO15 | 10.4° | 89.2° |
| H12 | C12 | C11 | H11 | 0.2° | 0.1° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
