TCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.34Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | CL14 | sing | 1.74Å | 1.75Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | O17 | sing | 1.36Å | 1.32Å | |
| C5 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | CL15 | sing | 1.74Å | 1.72Å | |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | CL16 | sing | 1.74Å | 1.75Å | |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 120.0° |
| C2 | C1 | H11 | 122.0° | 120.0° |
| C1 | C2 | C3 | 124.1° | 120.1° |
| C1 | C2 | CL14 | 117.7° | 119.9° |
| C6 | C1 | H11 | 120.2° | 120.0° |
| C1 | C6 | C5 | 118.9° | 119.9° |
| C1 | C6 | O17 | 120.4° | 120.1° |
| C3 | C2 | CL14 | 118.2° | 119.9° |
| C2 | C3 | C4 | 117.0° | 120.2° |
| C2 | C3 | H31 | 123.4° | 119.9° |
| C5 | C6 | O17 | 120.7° | 120.1° |
| C6 | C5 | C4 | 121.8° | 119.9° |
| C6 | C5 | O7 | 117.7° | 120.1° |
| C6 | O17 | H171 | 120.4° | 106.8° |
| C4 | C5 | O7 | 120.5° | 120.1° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | H41 | 120.4° | 119.9° |
| C5 | O7 | C8 | 119.6° | 106.8° |
| C3 | C4 | H41 | 119.4° | 120.1° |
| C4 | C3 | H31 | 119.6° | 119.9° |
| C10 | C11 | C12 | 121.1° | 120.1° |
| C10 | C11 | CL15 | 119.4° | 120.0° |
| C11 | C10 | C9 | 118.5° | 120.0° |
| C11 | C10 | H101 | 121.7° | 120.0° |
| C12 | C11 | CL15 | 119.5° | 119.9° |
| C11 | C12 | C13 | 118.9° | 120.0° |
| C11 | C12 | H121 | 120.5° | 120.0° |
| C9 | C10 | H101 | 119.8° | 120.0° |
| C10 | C9 | C8 | 121.3° | 119.9° |
| C10 | C9 | CL16 | 118.1° | 120.1° |
| C8 | C9 | CL16 | 120.6° | 120.0° |
| C9 | C8 | C13 | 119.5° | 119.9° |
| C9 | C8 | O7 | 117.3° | 120.1° |
| C13 | C8 | O7 | 123.2° | 120.0° |
| C8 | C13 | C12 | 120.5° | 120.0° |
| C8 | C13 | H131 | 118.5° | 120.0° |
| C13 | C12 | H121 | 120.5° | 120.0° |
| C12 | C13 | H131 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL14 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.2° |
| C2 | C1 | C6 | O17 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H31 | 179.6° | 179.9° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | CL14 | 177.9° | 180.0° |
| C1 | C6 | C5 | O17 | 179.2° | 179.8° |
| C1 | C6 | C5 | C4 | 1.0° | 0.4° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C1 | C6 | O17 | H171 | 180.0° | 89.9° |
| H11 | C1 | C2 | C3 | 178.6° | 180.0° |
| H11 | C1 | C2 | CL14 | 2.1° | 0.0° |
| H11 | C1 | C6 | C5 | 178.4° | 179.8° |
| H11 | C1 | C6 | O17 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | H41 | 179.6° | 179.9° |
| CL14 | C2 | C3 | C4 | 178.9° | 180.0° |
| CL14 | C2 | C3 | H31 | 1.1° | 0.1° |
| C6 | C5 | C4 | O7 | 178.7° | 179.6° |
| C6 | C5 | C4 | C3 | 0.1° | 0.4° |
| C6 | C5 | C4 | H41 | 179.9° | 179.8° |
| C6 | C5 | O7 | C8 | 91.2° | 87.3° |
| C5 | C6 | O17 | H171 | 0.8° | 90.3° |
| O17 | C6 | C5 | C4 | 179.8° | 179.8° |
| O17 | C6 | C5 | O7 | 1.1° | 0.2° |
| C5 | C4 | C3 | H41 | 180.0° | 179.8° |
| C5 | C4 | C3 | H31 | 179.7° | 179.9° |
| C4 | C5 | O7 | C8 | 90.1° | 93.1° |
| O7 | C5 | C4 | C3 | 178.6° | 180.0° |
| O7 | C5 | C4 | H41 | 1.4° | 0.1° |
| C5 | O7 | C8 | C9 | 162.7° | 173.7° |
| C5 | O7 | C8 | C13 | 18.3° | 6.5° |
| H41 | C4 | C3 | H31 | 0.3° | 0.1° |
| C10 | C11 | C12 | CL15 | 179.2° | 180.0° |
| C11 | C10 | C9 | H101 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.4° | 0.5° |
| C11 | C10 | C9 | CL16 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C12 | C11 | C10 | H101 | 179.9° | 179.9° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| CL15 | C11 | C10 | C9 | 179.2° | 179.8° |
| CL15 | C11 | C10 | H101 | 0.9° | 0.1° |
| CL15 | C11 | C12 | C13 | 178.8° | 180.0° |
| CL15 | C11 | C12 | H121 | 1.2° | 0.1° |
| C10 | C9 | C8 | CL16 | 180.0° | 179.5° |
| C10 | C9 | C8 | C13 | 0.4° | 0.5° |
| C10 | C9 | C8 | O7 | 179.4° | 179.7° |
| H101 | C10 | C9 | C8 | 179.7° | 179.7° |
| H101 | C10 | C9 | CL16 | 0.3° | 0.2° |
| C9 | C8 | C13 | O7 | 179.0° | 179.8° |
| C9 | C8 | C13 | C12 | 0.0° | 0.2° |
| C9 | C8 | C13 | H131 | 179.9° | 179.7° |
| CL16 | C9 | C8 | C13 | 179.6° | 180.0° |
| CL16 | C9 | C8 | O7 | 0.6° | 0.2° |
| C8 | C13 | C12 | H131 | 180.0° | 180.0° |
| C8 | C13 | C12 | H121 | 179.6° | 179.9° |
| O7 | C8 | C13 | C12 | 179.0° | 180.0° |
| O7 | C8 | C13 | H131 | 1.0° | 0.1° |
| H121 | C12 | C13 | H131 | 0.4° | 0.0° |
