TCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12C | sing | 1.08Å | 1.10Å | |
| C11 | CL2 | sing | 1.74Å | 1.74Å | |
| C11 | C10 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | H10C | sing | 1.08Å | 1.10Å | |
| C9 | CL1 | sing | 1.74Å | 1.77Å | |
| C9 | C8 | sing | 1.39Å | 1.46Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.47Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | HC7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C7 | 120.4° | 120.1° |
| C11 | C12 | H12C | 119.5° | 119.9° |
| C12 | C11 | CL2 | 119.1° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C7 | C12 | H12C | 120.1° | 119.9° |
| C12 | C7 | C8 | 120.5° | 120.0° |
| C12 | C7 | HC7 | 118.5° | 120.0° |
| CL2 | C11 | C10 | 120.5° | 119.9° |
| C11 | C10 | C9 | 119.7° | 120.1° |
| C11 | C10 | H10C | 120.6° | 120.0° |
| C9 | C10 | H10C | 119.7° | 119.9° |
| C10 | C9 | CL1 | 118.3° | 120.1° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| CL1 | C9 | C8 | 121.2° | 120.0° |
| C9 | C8 | N1 | 116.3° | 120.0° |
| C9 | C8 | C7 | 118.4° | 119.9° |
| N1 | C8 | C7 | 125.3° | 120.1° |
| C8 | N1 | C4 | 122.4° | 120.0° |
| C8 | N1 | HN1 | 107.6° | 120.0° |
| C8 | C7 | HC7 | 121.0° | 120.0° |
| C4 | N1 | HN1 | 107.6° | 120.0° |
| N1 | C4 | C5 | 121.6° | 120.1° |
| N1 | C4 | C3 | 119.0° | 120.2° |
| C5 | C4 | C3 | 119.4° | 119.7° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | HC5 | 120.1° | 119.9° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| C4 | C3 | O1 | 121.1° | 120.1° |
| C6 | C5 | HC5 | 119.5° | 120.1° |
| C5 | C6 | C1 | 119.8° | 120.2° |
| C5 | C6 | HC6 | 120.4° | 119.9° |
| C1 | C6 | HC6 | 119.8° | 119.9° |
| C6 | C1 | C2 | 119.8° | 120.2° |
| C6 | C1 | HC1 | 119.9° | 119.9° |
| C2 | C1 | HC1 | 120.3° | 119.9° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | HC2 | 119.6° | 119.9° |
| C3 | C2 | HC2 | 120.0° | 120.1° |
| C2 | C3 | O1 | 118.8° | 120.0° |
| C3 | O1 | HO1 | 121.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C7 | H12C | 180.0° | 179.9° |
| C12 | C11 | CL2 | C10 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C12 | C11 | C10 | H10C | 179.8° | 180.0° |
| C11 | C12 | C7 | C8 | 0.0° | 0.0° |
| C11 | C12 | C7 | HC7 | 179.9° | 179.9° |
| C7 | C12 | C11 | CL2 | 179.5° | 180.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.3° |
| C12 | C7 | C8 | N1 | 179.6° | 180.0° |
| C12 | C7 | C8 | HC7 | 180.0° | 179.9° |
| H12C | C12 | C11 | CL2 | 0.5° | 0.1° |
| H12C | C12 | C11 | C10 | 179.8° | 180.0° |
| H12C | C12 | C7 | C8 | 180.0° | 180.0° |
| H12C | C12 | C7 | HC7 | 0.1° | 0.1° |
| CL2 | C11 | C10 | C9 | 179.6° | 179.7° |
| CL2 | C11 | C10 | H10C | 0.4° | 0.0° |
| C11 | C10 | C9 | H10C | 180.0° | 179.7° |
| C11 | C10 | C9 | CL1 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.5° |
| C10 | C9 | CL1 | C8 | 179.7° | 179.4° |
| C10 | C9 | C8 | N1 | 179.6° | 179.7° |
| C10 | C9 | C8 | C7 | 0.2° | 0.5° |
| H10C | C10 | C9 | CL1 | 0.3° | 0.3° |
| H10C | C10 | C9 | C8 | 180.0° | 179.7° |
| CL1 | C9 | C8 | N1 | 0.1° | 0.3° |
| CL1 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | C8 | N1 | C7 | 179.8° | 179.7° |
| C9 | C8 | N1 | C4 | 179.5° | 135.4° |
| C9 | C8 | N1 | HN1 | 54.3° | 44.7° |
| C9 | C8 | C7 | HC7 | 179.9° | 179.8° |
| C8 | N1 | C4 | HN1 | 125.2° | 179.9° |
| C8 | N1 | C4 | C5 | 86.4° | 7.2° |
| C8 | N1 | C4 | C3 | 93.7° | 172.2° |
| N1 | C8 | C7 | HC7 | 0.4° | 0.1° |
| C7 | C8 | N1 | C4 | 0.3° | 44.3° |
| C7 | C8 | N1 | HN1 | 125.5° | 135.6° |
| N1 | C4 | C5 | C3 | 179.9° | 179.4° |
| N1 | C4 | C5 | C6 | 180.0° | 180.0° |
| N1 | C4 | C5 | HC5 | 0.0° | 0.3° |
| N1 | C4 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | C3 | O1 | 0.3° | 0.3° |
| HN1 | N1 | C4 | C5 | 38.8° | 172.9° |
| HN1 | N1 | C4 | C3 | 141.1° | 7.7° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C4 | C5 | C6 | HC6 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.6° |
| C5 | C4 | C3 | O1 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.6° |
| C3 | C4 | C5 | HC5 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.2° | 0.3° |
| C4 | C3 | C2 | O1 | 180.0° | 179.7° |
| C4 | C3 | C2 | HC2 | 179.8° | 179.7° |
| C4 | C3 | O1 | HO1 | 180.0° | 90.3° |
| C5 | C6 | C1 | HC6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | HC1 | 179.9° | 180.0° |
| HC5 | C5 | C6 | C1 | 179.8° | 180.0° |
| HC5 | C5 | C6 | HC6 | 0.2° | 0.0° |
| C6 | C1 | C2 | HC1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | HC2 | 179.9° | 180.0° |
| HC6 | C6 | C1 | C2 | 179.9° | 180.0° |
| HC6 | C6 | C1 | HC1 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 179.8° | 180.0° |
| HC1 | C1 | C2 | C3 | 179.9° | 180.0° |
| HC1 | C1 | C2 | HC2 | 0.1° | 0.0° |
| C2 | C3 | O1 | HO1 | 0.0° | 90.0° |
| HC2 | C2 | C3 | O1 | 0.2° | 0.0° |
