TCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | H16C | sing | 1.08Å | 1.10Å | |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | H15C | sing | 1.08Å | 1.10Å | |
| C14 | C13 | doub | 1.37Å | 1.43Å | Aromatic |
| C14 | O2 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | H13C | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.42Å | 1.49Å | Aromatic |
| C12 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10C | sing | 1.08Å | 1.10Å | |
| C9 | O3 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C8 | C7 | doub | 1.36Å | 1.42Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | CL1 | sing | 1.74Å | 1.75Å | |
| C6 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C11 | 120.0° | 119.7° |
| C15 | C16 | H16C | 120.0° | 120.2° |
| C16 | C15 | C14 | 121.6° | 121.0° |
| C16 | C15 | H15C | 118.6° | 119.5° |
| C11 | C16 | H16C | 120.0° | 120.1° |
| C16 | C11 | C12 | 119.5° | 119.4° |
| C16 | C11 | C10 | 120.8° | 121.1° |
| C14 | C15 | H15C | 119.8° | 119.5° |
| C15 | C14 | C13 | 120.0° | 120.8° |
| C15 | C14 | O2 | 115.9° | 119.6° |
| C13 | C14 | O2 | 124.0° | 119.6° |
| C14 | C13 | C12 | 119.5° | 119.7° |
| C14 | C13 | H13C | 120.6° | 120.2° |
| C14 | O2 | C3 | 128.0° | 106.8° |
| C12 | C13 | H13C | 119.9° | 120.2° |
| C13 | C12 | C11 | 119.4° | 119.4° |
| C13 | C12 | C7 | 121.8° | 121.2° |
| C11 | C12 | C7 | 118.8° | 119.4° |
| C12 | C11 | C10 | 119.7° | 119.4° |
| C12 | C7 | C8 | 119.9° | 119.7° |
| C12 | C7 | HC7 | 120.0° | 120.1° |
| C11 | C10 | C9 | 120.1° | 119.6° |
| C11 | C10 | H10C | 120.1° | 120.2° |
| C9 | C10 | H10C | 119.9° | 120.2° |
| C10 | C9 | O3 | 119.2° | 119.6° |
| C10 | C9 | C8 | 120.8° | 120.9° |
| O3 | C9 | C8 | 120.0° | 119.5° |
| C9 | O3 | HO3 | 119.2° | 106.7° |
| C9 | C8 | C7 | 120.8° | 120.9° |
| C9 | C8 | HC8 | 119.6° | 119.6° |
| C7 | C8 | HC8 | 119.6° | 119.5° |
| C8 | C7 | HC7 | 120.1° | 120.2° |
| O2 | C3 | C4 | 119.2° | 120.1° |
| O2 | C3 | C2 | 121.6° | 120.1° |
| C4 | C3 | C2 | 119.2° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | HC4 | 120.1° | 120.0° |
| C3 | C2 | C1 | 119.6° | 119.8° |
| C3 | C2 | O1 | 120.5° | 120.1° |
| C5 | C4 | HC4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | HC5 | 120.3° | 119.9° |
| C6 | C5 | HC5 | 119.7° | 119.9° |
| C5 | C6 | CL1 | 119.4° | 119.9° |
| C5 | C6 | C1 | 119.8° | 120.1° |
| CL1 | C6 | C1 | 120.8° | 119.9° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | HC1 | 119.8° | 120.0° |
| C2 | C1 | HC1 | 119.7° | 120.0° |
| C1 | C2 | O1 | 119.9° | 120.1° |
| C2 | O1 | HO1 | 120.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C11 | H16C | 180.0° | 180.0° |
| C16 | C15 | C14 | H15C | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | O2 | 179.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.0° |
| C15 | C16 | C11 | C10 | 179.8° | 179.7° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C11 | C16 | C15 | H15C | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.0° |
| C16 | C11 | C12 | C10 | 180.0° | 179.7° |
| C16 | C11 | C12 | C7 | 179.9° | 179.9° |
| C16 | C11 | C10 | C9 | 179.9° | 179.8° |
| C16 | C11 | C10 | H10C | 0.1° | 0.0° |
| H16C | C16 | C15 | C14 | 179.8° | 180.0° |
| H16C | C16 | C15 | H15C | 0.2° | 0.0° |
| H16C | C16 | C11 | C12 | 179.8° | 180.0° |
| H16C | C16 | C11 | C10 | 0.2° | 0.3° |
| C15 | C14 | C13 | O2 | 179.3° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H13C | 179.8° | 180.0° |
| C15 | C14 | O2 | C3 | 178.4° | 85.2° |
| H15C | C15 | C14 | C13 | 179.6° | 180.0° |
| H15C | C15 | C14 | O2 | 1.0° | 0.1° |
| C14 | C13 | C12 | H13C | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | C7 | 179.9° | 179.9° |
| C13 | C14 | O2 | C3 | 0.9° | 94.9° |
| O2 | C14 | C13 | C12 | 179.1° | 180.0° |
| O2 | C14 | C13 | H13C | 0.9° | 0.0° |
| C14 | O2 | C3 | C4 | 83.3° | 5.6° |
| C14 | O2 | C3 | C2 | 98.3° | 174.7° |
| C13 | C12 | C11 | C7 | 179.7° | 179.9° |
| C13 | C12 | C11 | C10 | 179.6° | 179.7° |
| C13 | C12 | C7 | C8 | 179.7° | 180.0° |
| C13 | C12 | C7 | HC7 | 0.2° | 0.1° |
| H13C | C13 | C12 | C11 | 179.8° | 180.0° |
| H13C | C13 | C12 | C7 | 0.1° | 0.1° |
| C12 | C11 | C10 | C9 | 0.1° | 0.5° |
| C12 | C11 | C10 | H10C | 179.9° | 179.7° |
| C11 | C12 | C7 | C8 | 0.0° | 0.1° |
| C11 | C12 | C7 | HC7 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.2° |
| C12 | C7 | C8 | C9 | 0.1° | 0.1° |
| C12 | C7 | C8 | HC7 | 180.0° | 179.9° |
| C12 | C7 | C8 | HC8 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10C | 180.0° | 179.8° |
| C11 | C10 | C9 | O3 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.0° | 0.5° |
| C10 | C9 | O3 | C8 | 179.9° | 179.7° |
| C10 | C9 | O3 | HO3 | 180.0° | 90.3° |
| C10 | C9 | C8 | C7 | 0.1° | 0.2° |
| C10 | C9 | C8 | HC8 | 179.9° | 179.8° |
| H10C | C10 | C9 | O3 | 0.0° | 0.1° |
| H10C | C10 | C9 | C8 | 180.0° | 179.7° |
| O3 | C9 | C8 | C7 | 179.9° | 180.0° |
| O3 | C9 | C8 | HC8 | 0.1° | 0.0° |
| C8 | C9 | O3 | HO3 | 0.1° | 90.0° |
| C9 | C8 | C7 | HC8 | 180.0° | 180.0° |
| C9 | C8 | C7 | HC7 | 179.8° | 179.9° |
| HC8 | C8 | C7 | HC7 | 0.2° | 0.1° |
| O2 | C3 | C4 | C2 | 178.5° | 179.8° |
| O2 | C3 | C4 | C5 | 178.1° | 180.0° |
| O2 | C3 | C4 | HC4 | 2.0° | 0.0° |
| O2 | C3 | C2 | C1 | 177.8° | 179.8° |
| O2 | C3 | C2 | O1 | 1.3° | 0.2° |
| C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | HC5 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C4 | C3 | C2 | O1 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | HC4 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.4° |
| C3 | C2 | C1 | O1 | 179.2° | 179.6° |
| C3 | C2 | C1 | HC1 | 179.8° | 179.7° |
| C3 | C2 | O1 | HO1 | 180.0° | 90.4° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL1 | 178.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| HC4 | C4 | C5 | C6 | 179.8° | 180.0° |
| HC4 | C4 | C5 | HC5 | 0.2° | 0.0° |
| C5 | C6 | CL1 | C1 | 179.5° | 179.9° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C5 | C6 | C1 | HC1 | 179.5° | 180.0° |
| HC5 | C5 | C6 | CL1 | 1.1° | 0.0° |
| HC5 | C5 | C6 | C1 | 179.3° | 179.9° |
| CL1 | C6 | C1 | C2 | 179.0° | 179.8° |
| CL1 | C6 | C1 | HC1 | 1.0° | 0.1° |
| C6 | C1 | C2 | HC1 | 180.0° | 179.8° |
| C6 | C1 | C2 | O1 | 179.3° | 180.0° |
| C1 | C2 | O1 | HO1 | 0.8° | 90.0° |
| HC1 | C1 | C2 | O1 | 0.7° | 0.2° |
