TO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C | N | sing | 1.47Å | 1.48Å | |
| N | C2 | sing | 1.37Å | 1.36Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | |
| C2 | C9 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.33Å | 1.38Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | O | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.34Å | 1.38Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C | 112.1° | 120.0° |
| C1 | N | C2 | 121.8° | 120.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.4° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| C | N | C2 | 125.3° | 120.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | C2 | N1 | 112.2° | 120.8° |
| N | C2 | C9 | 124.3° | 120.7° |
| N1 | C2 | C9 | 123.5° | 118.5° |
| C2 | N1 | C3 | 118.5° | 121.8° |
| C2 | C9 | C8 | 125.6° | 121.9° |
| C2 | C9 | C4 | 115.8° | 118.1° |
| N1 | C3 | O | 121.6° | 118.6° |
| N1 | C3 | N2 | 119.5° | 122.9° |
| C9 | C8 | C7 | 120.7° | 119.6° |
| C8 | C9 | C4 | 118.5° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.2° |
| C8 | C7 | C6 | 119.1° | 120.6° |
| C8 | C7 | H4 | 120.4° | 119.6° |
| C7 | C8 | H5 | 119.7° | 120.2° |
| C9 | C4 | N2 | 118.5° | 118.5° |
| C9 | C4 | C5 | 120.7° | 119.6° |
| O | C3 | N2 | 119.0° | 118.6° |
| C3 | N2 | C4 | 122.6° | 120.2° |
| C3 | N2 | H10 | 118.7° | 119.9° |
| C7 | C6 | C5 | 121.9° | 120.6° |
| C7 | C6 | CL | 119.4° | 119.7° |
| C6 | C7 | H4 | 120.5° | 119.7° |
| N2 | C4 | C5 | 120.8° | 122.0° |
| C4 | N2 | H10 | 118.7° | 119.8° |
| C4 | C5 | C6 | 119.1° | 119.6° |
| C4 | C5 | H6 | 120.4° | 120.2° |
| C5 | C6 | CL | 118.7° | 119.7° |
| C6 | C5 | H6 | 120.5° | 120.2° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | C | C2 | 169.9° | 179.9° |
| C1 | N | C2 | N1 | 7.8° | 0.5° |
| C1 | N | C2 | C9 | 175.4° | 179.8° |
| N | C1 | H1 | H2 | 120.0° | 120.0° |
| N | C1 | H1 | H3 | 120.0° | 120.1° |
| N | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | N | C | H7 | 180.0° | 119.2° |
| C1 | N | C | H8 | 60.0° | 120.9° |
| C1 | N | C | H9 | 60.0° | 0.8° |
| C | N | C2 | N1 | 161.3° | 179.6° |
| C | N | C2 | C9 | 15.6° | 0.1° |
| C | N | C1 | H1 | 180.0° | 90.0° |
| C | N | C1 | H2 | 60.0° | 30.0° |
| C | N | C1 | H3 | 60.0° | 150.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C2 | N1 | C9 | 176.9° | 179.7° |
| N | C2 | N1 | C3 | 168.9° | 179.7° |
| N | C2 | C9 | C8 | 12.2° | 0.3° |
| N | C2 | C9 | C4 | 164.9° | 179.7° |
| C2 | N | C1 | H1 | 9.7° | 90.0° |
| C2 | N | C1 | H2 | 110.3° | 150.0° |
| C2 | N | C1 | H3 | 129.7° | 30.0° |
| C2 | N | C | H7 | 10.1° | 60.8° |
| C2 | N | C | H8 | 130.1° | 59.2° |
| C2 | N | C | H9 | 109.9° | 179.2° |
| N1 | C2 | C9 | C8 | 171.3° | 180.0° |
| N1 | C2 | C9 | C4 | 11.6° | 0.0° |
| C2 | N1 | C3 | O | 176.1° | 180.0° |
| C2 | N1 | C3 | N2 | 4.0° | 0.1° |
| C9 | C2 | N1 | C3 | 7.9° | 0.1° |
| C2 | C9 | C8 | C4 | 177.0° | 180.0° |
| C2 | C9 | C8 | C7 | 176.9° | 180.0° |
| C2 | C9 | C4 | N2 | 3.2° | 0.1° |
| C2 | C9 | C4 | C5 | 177.4° | 180.0° |
| C2 | C9 | C8 | H5 | 3.1° | 0.0° |
| N1 | C3 | O | N2 | 179.9° | 179.9° |
| N1 | C3 | N2 | C4 | 12.3° | 0.2° |
| N1 | C3 | N2 | H10 | 167.6° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C4 | N2 | 179.4° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.1° |
| C9 | C8 | C7 | H4 | 179.7° | 179.9° |
| C7 | C8 | C9 | C4 | 0.1° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | CL | 178.8° | 180.0° |
| C9 | C4 | N2 | C3 | 8.2° | 0.1° |
| C9 | C4 | N2 | C5 | 179.3° | 179.9° |
| C9 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | C4 | C5 | H6 | 179.9° | 179.9° |
| C9 | C4 | N2 | H10 | 171.7° | 180.0° |
| O | C3 | N2 | C4 | 167.8° | 179.9° |
| O | C3 | N2 | H10 | 12.2° | 0.1° |
| C3 | N2 | C4 | H10 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 171.1° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | CL | 178.4° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| N2 | C4 | C5 | C6 | 179.4° | 180.0° |
| N2 | C4 | C5 | H6 | 0.6° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL | 178.6° | 180.0° |
| C5 | C4 | N2 | H10 | 8.9° | 0.1° |
| C5 | C6 | C7 | H4 | 179.6° | 179.9° |
| CL | C6 | C7 | H4 | 1.2° | 0.0° |
| CL | C6 | C5 | H6 | 1.4° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
