T8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.40Å | 1.41Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C6 | sing | 1.74Å | 1.73Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 122.8° | 120.0° |
| C | C1 | N | 111.7° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| O | C1 | N | 125.5° | 120.0° |
| C1 | N | C2 | 128.1° | 120.0° |
| C1 | N | H2 | 115.9° | 120.0° |
| N | C2 | C3 | 122.1° | 120.5° |
| N | C2 | C6 | 119.4° | 120.5° |
| C2 | N | H2 | 115.9° | 120.0° |
| C2 | C3 | C4 | 118.6° | 118.4° |
| C3 | C2 | C6 | 118.5° | 119.0° |
| C2 | C3 | H3 | 120.7° | 120.8° |
| C3 | C4 | C5 | 118.4° | 119.2° |
| C3 | C4 | H4 | 120.8° | 120.4° |
| C4 | C3 | H3 | 120.7° | 120.8° |
| C4 | C5 | N1 | 123.5° | 120.9° |
| C5 | C4 | H4 | 120.8° | 120.4° |
| C4 | C5 | H5 | 118.2° | 119.5° |
| C5 | N1 | C6 | 118.0° | 121.8° |
| N1 | C5 | H5 | 118.3° | 119.6° |
| N1 | C6 | C2 | 123.0° | 120.6° |
| N1 | C6 | CL1 | 116.4° | 119.7° |
| C2 | C6 | CL1 | 120.6° | 119.7° |
| H | C | H6 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H6 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 178.9° | 179.9° |
| C | C1 | N | C2 | 161.5° | 175.7° |
| C | C1 | N | H2 | 18.5° | 4.3° |
| C1 | C | H | H6 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C1 | C | H6 | H1 | 120.0° | 120.1° |
| O | C1 | N | C2 | 17.5° | 4.2° |
| O | C1 | N | H2 | 162.4° | 175.8° |
| O | C1 | C | H | 0.0° | 180.0° |
| O | C1 | C | H6 | 120.0° | 60.0° |
| O | C1 | C | H1 | 120.0° | 60.0° |
| C1 | N | C2 | H2 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 104.9° | 34.2° |
| C1 | N | C2 | C6 | 76.2° | 145.8° |
| N | C1 | C | H | 179.1° | 0.1° |
| N | C1 | C | H6 | 59.1° | 120.0° |
| N | C1 | C | H1 | 60.9° | 120.0° |
| N | C2 | C3 | C6 | 178.9° | 180.0° |
| N | C2 | C3 | C4 | 179.4° | 180.0° |
| N | C2 | C6 | N1 | 179.5° | 180.0° |
| N | C2 | C6 | CL1 | 0.4° | 0.0° |
| N | C2 | C3 | H3 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C6 | N1 | 0.6° | 0.1° |
| C3 | C2 | C6 | CL1 | 179.4° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | N | H2 | 75.1° | 145.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 0.1° | 0.1° |
| C4 | C3 | C2 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | N1 | H5 | 180.0° | 179.9° |
| C4 | C5 | N1 | C6 | 0.1° | 0.1° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | N1 | C6 | C2 | 0.4° | 0.1° |
| C5 | N1 | C6 | CL1 | 179.6° | 179.9° |
| N1 | C5 | C4 | H4 | 179.9° | 180.0° |
| N1 | C6 | C2 | CL1 | 179.9° | 180.0° |
| C6 | N1 | C5 | H5 | 179.9° | 180.0° |
| C6 | C2 | N | H2 | 103.8° | 34.2° |
| C6 | C2 | C3 | H3 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 0.3° | 0.1° |
| H | C | H6 | H1 | 120.0° | 119.9° |
