TXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | O4 | sing | 1.34Å | 1.38Å | Aromatic |
| O4 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | O7 | sing | 1.35Å | 1.25Å | |
| C6 | O8 | doub | 1.22Å | 1.25Å | |
| C3 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.51Å | |
| C15 | O16 | sing | 1.35Å | 1.25Å | |
| C15 | O17 | doub | 1.22Å | 1.26Å | |
| C5 | C1 | doub | 1.38Å | 1.35Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O7 | H3 | sing | 0.97Å | 0.95Å | |
| O16 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 107.1° | 107.1° |
| C2 | C1 | C5 | 107.1° | 106.8° |
| C2 | C1 | H1 | 126.5° | 126.6° |
| C1 | C2 | H2 | 126.5° | 126.4° |
| C2 | C3 | O4 | 109.7° | 108.7° |
| C2 | C3 | C9 | 134.4° | 125.7° |
| C3 | C2 | H2 | 126.5° | 126.5° |
| C3 | O4 | C5 | 106.2° | 109.4° |
| O4 | C3 | C9 | 115.9° | 125.6° |
| O4 | C5 | C6 | 118.6° | 126.0° |
| O4 | C5 | C1 | 109.9° | 108.0° |
| C5 | C6 | O7 | 117.8° | 120.0° |
| C5 | C6 | O8 | 115.8° | 120.0° |
| C6 | C5 | C1 | 131.5° | 126.0° |
| O7 | C6 | O8 | 126.4° | 120.0° |
| C6 | O7 | H3 | 109.5° | 114.0° |
| C3 | C9 | C10 | 120.0° | 120.1° |
| C3 | C9 | C14 | 120.5° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C10 | C9 | C14 | 119.5° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.3° |
| C10 | C11 | H11 | 119.9° | 119.8° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.2° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.5° | 119.8° |
| C12 | C13 | C15 | 119.9° | 120.1° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C14 | C13 | C15 | 120.5° | 120.1° |
| C13 | C14 | C9 | 120.2° | 119.7° |
| C13 | C14 | H14 | 119.9° | 120.1° |
| C13 | C15 | O16 | 117.3° | 120.0° |
| C13 | C15 | O17 | 118.9° | 120.0° |
| O16 | C15 | O17 | 123.8° | 120.0° |
| C15 | O16 | H4 | 109.5° | 117.0° |
| C5 | C1 | H1 | 126.5° | 126.6° |
| C9 | C14 | H14 | 119.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O4 | 0.0° | 0.0° |
| C2 | C1 | C5 | O4 | 0.0° | 0.3° |
| C2 | C1 | C5 | C6 | 179.7° | 179.9° |
| C1 | C2 | C3 | C9 | 179.5° | 179.9° |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C2 | C3 | O4 | C9 | 179.6° | 179.9° |
| C2 | C3 | O4 | C5 | 0.0° | 0.2° |
| C2 | C3 | C9 | C10 | 167.3° | 0.8° |
| C3 | C2 | C1 | C5 | 0.0° | 0.2° |
| C2 | C3 | C9 | C14 | 16.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | O4 | C5 | C6 | 179.7° | 179.9° |
| O4 | C3 | C9 | C10 | 12.1° | 179.1° |
| C3 | O4 | C5 | C1 | 0.0° | 0.4° |
| O4 | C3 | C9 | C14 | 164.2° | 0.1° |
| O4 | C3 | C2 | H2 | 179.9° | 180.0° |
| O4 | C5 | C6 | C1 | 179.7° | 179.5° |
| O4 | C5 | C6 | O7 | 173.3° | 0.5° |
| O4 | C5 | C6 | O8 | 6.0° | 179.5° |
| C5 | O4 | C3 | C9 | 179.6° | 179.7° |
| O4 | C5 | C1 | H1 | 180.0° | 179.8° |
| C5 | C6 | O7 | O8 | 179.2° | 180.0° |
| C6 | C5 | C1 | H1 | 0.3° | 0.3° |
| C5 | C6 | O7 | H3 | 179.2° | 180.0° |
| O7 | C6 | C5 | C1 | 7.0° | 180.0° |
| O8 | C6 | C5 | C1 | 173.7° | 0.0° |
| O8 | C6 | O7 | H3 | 0.0° | 0.1° |
| C3 | C9 | C10 | C14 | 176.3° | 179.2° |
| C3 | C9 | C10 | C11 | 176.0° | 179.8° |
| C3 | C9 | C14 | C13 | 175.9° | 180.0° |
| C9 | C3 | C2 | H2 | 0.6° | 0.1° |
| C3 | C9 | C14 | H14 | 4.0° | 0.0° |
| C3 | C9 | C10 | H10 | 4.0° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C14 | C13 | 0.4° | 0.8° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 179.6° | 179.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | C14 | 0.3° | 0.5° |
| C10 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | C15 | 177.4° | 179.5° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.3° | 179.5° |
| C12 | C13 | C15 | O16 | 10.1° | 0.5° |
| C12 | C13 | C15 | O17 | 169.4° | 179.5° |
| C12 | C13 | C14 | C9 | 0.2° | 0.5° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.5° |
| C14 | C13 | C15 | O16 | 167.2° | 180.0° |
| C14 | C13 | C15 | O17 | 13.3° | 0.1° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C15 | O16 | O17 | 179.5° | 179.9° |
| C15 | C13 | C14 | C9 | 177.1° | 180.0° |
| C15 | C13 | C14 | H14 | 2.8° | 0.0° |
| C15 | C13 | C12 | H12 | 2.6° | 0.5° |
| C13 | C15 | O16 | H4 | 179.5° | 180.0° |
| O17 | C15 | O16 | H4 | 0.0° | 0.0° |
| C5 | C1 | C2 | H2 | 180.0° | 179.7° |
| C14 | C9 | C10 | H10 | 179.7° | 179.4° |
| H1 | C1 | C2 | H2 | 0.0° | 0.1° |
| H11 | C11 | C10 | H10 | 0.0° | 0.3° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
