T2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.52Å | |
| N | C | doub | 1.30Å | 1.29Å | Aromatic |
| N | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C | O | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N | 128.4° | 124.9° |
| CL | C | O | 112.8° | 124.9° |
| C | N | C1 | 102.1° | 108.8° |
| N | C | O | 118.6° | 110.2° |
| N | C1 | C2 | 131.3° | 133.7° |
| N | C1 | C6 | 109.2° | 106.6° |
| C | O | C6 | 101.6° | 108.2° |
| C2 | C1 | C6 | 119.1° | 119.7° |
| C1 | C2 | C3 | 118.5° | 119.7° |
| C1 | C2 | H3 | 120.7° | 120.2° |
| C1 | C6 | O | 108.4° | 106.2° |
| C1 | C6 | C5 | 123.1° | 119.9° |
| C2 | C3 | C4 | 121.0° | 120.4° |
| C3 | C2 | H3 | 120.7° | 120.1° |
| C2 | C3 | H4 | 119.5° | 119.8° |
| O | C6 | C5 | 128.3° | 133.9° |
| C6 | C5 | C4 | 117.5° | 119.9° |
| C6 | C5 | H2 | 121.3° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.5° |
| C3 | C4 | H1 | 119.7° | 119.7° |
| C4 | C3 | H4 | 119.5° | 119.8° |
| C5 | C4 | H1 | 119.6° | 119.8° |
| C4 | C5 | H2 | 121.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N | O | 174.0° | 180.0° |
| CL | C | N | C1 | 172.0° | 180.0° |
| CL | C | O | C6 | 173.0° | 180.0° |
| C | N | C1 | C2 | 172.0° | 180.0° |
| C | N | C1 | C6 | 1.2° | 0.0° |
| N | C | O | C6 | 1.9° | 0.0° |
| C1 | N | C | O | 2.0° | 0.0° |
| N | C1 | C2 | C6 | 172.6° | 180.0° |
| N | C1 | C2 | C3 | 173.7° | 179.7° |
| N | C1 | C6 | O | 0.2° | 0.0° |
| N | C1 | C6 | C5 | 175.8° | 179.9° |
| N | C1 | C2 | H3 | 6.3° | 0.1° |
| C | O | C6 | C1 | 0.9° | 0.0° |
| C | O | C6 | C5 | 174.4° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | O | 173.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | H4 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C1 | C6 | O | C5 | 175.3° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.1° |
| C1 | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C1 | C2 | H3 | 178.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| O | C6 | C5 | C4 | 173.3° | 180.0° |
| O | C6 | C5 | H2 | 6.7° | 0.1° |
| C6 | C5 | C4 | C3 | 0.6° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 179.4° | 179.7° |
| C4 | C3 | C2 | H3 | 179.6° | 179.8° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.1° |
| H1 | C4 | C3 | H4 | 0.2° | 0.2° |
| H3 | C2 | C3 | H4 | 0.4° | 0.3° |
