8TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C6 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.39Å | |
| C4 | N2 | sing | 1.39Å | 1.39Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| N2 | C2 | sing | 1.35Å | 1.38Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C6 | C7 | 119.8° | 119.9° |
| N3 | C6 | C5 | 120.1° | 120.0° |
| C6 | N3 | H1 | 109.5° | 120.0° |
| C6 | N3 | H2 | 109.4° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C7 | C6 | C5 | 120.1° | 120.1° |
| C6 | C7 | H4 | 119.9° | 119.9° |
| C7 | C8 | C9 | 119.6° | 119.9° |
| C8 | C7 | H4 | 119.9° | 119.9° |
| C7 | C8 | H5 | 120.2° | 120.1° |
| C6 | C5 | C4 | 119.1° | 119.8° |
| C6 | C5 | H3 | 120.5° | 120.1° |
| C8 | C9 | C4 | 120.1° | 120.0° |
| C8 | C9 | N1 | 131.9° | 133.2° |
| C9 | C8 | H5 | 120.2° | 120.0° |
| C5 | C4 | C9 | 120.9° | 119.9° |
| C5 | C4 | N2 | 131.6° | 133.3° |
| C4 | C5 | H3 | 120.5° | 120.1° |
| C4 | C9 | N1 | 108.0° | 106.7° |
| C9 | C4 | N2 | 107.5° | 106.8° |
| C9 | N1 | C1 | 126.4° | 125.8° |
| C9 | N1 | C2 | 107.6° | 108.3° |
| C4 | N2 | C2 | 108.0° | 108.4° |
| C4 | N2 | C3 | 125.9° | 125.8° |
| C1 | N1 | C2 | 126.0° | 125.8° |
| N1 | C1 | H6 | 109.5° | 109.4° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.4° | 109.5° |
| N1 | C2 | N2 | 108.9° | 109.7° |
| N1 | C2 | O1 | 125.7° | 125.2° |
| C2 | N2 | C3 | 126.2° | 125.8° |
| N2 | C2 | O1 | 125.5° | 125.1° |
| N2 | C3 | H9 | 109.5° | 109.5° |
| N2 | C3 | H10 | 109.5° | 109.4° |
| N2 | C3 | H11 | 109.4° | 109.5° |
| H1 | N3 | H2 | 109.5° | 119.9° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H9 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C6 | C7 | C5 | 179.9° | 180.0° |
| N3 | C6 | C7 | C8 | 179.6° | 179.7° |
| N3 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | N3 | H1 | H2 | 120.0° | 180.0° |
| N3 | C6 | C5 | H3 | 0.2° | 0.0° |
| N3 | C6 | C7 | H4 | 0.4° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 0.4° | 0.4° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | N3 | H1 | 180.0° | 180.0° |
| C7 | C6 | N3 | H2 | 60.0° | 0.0° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.3° |
| C7 | C8 | C9 | H5 | 180.0° | 179.5° |
| C7 | C8 | C9 | C4 | 0.2° | 0.1° |
| C7 | C8 | C9 | N1 | 179.8° | 179.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 0.0° | 0.3° |
| C6 | C5 | C4 | N2 | 179.9° | 180.0° |
| C5 | C6 | N3 | H1 | 0.1° | 0.0° |
| C5 | C6 | N3 | H2 | 120.1° | 180.0° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C4 | C5 | 0.0° | 0.2° |
| C8 | C9 | C4 | N1 | 180.0° | 179.6° |
| C8 | C9 | C4 | N2 | 180.0° | 180.0° |
| C8 | C9 | N1 | C1 | 0.4° | 0.4° |
| C8 | C9 | N1 | C2 | 179.9° | 179.9° |
| C9 | C8 | C7 | H4 | 179.6° | 179.9° |
| C5 | C4 | C9 | N2 | 179.9° | 179.8° |
| C5 | C4 | C9 | N1 | 180.0° | 179.8° |
| C5 | C4 | N2 | C2 | 179.9° | 180.0° |
| C5 | C4 | N2 | C3 | 0.1° | 0.2° |
| C4 | C9 | N1 | C1 | 179.7° | 179.9° |
| C4 | C9 | N1 | C2 | 0.1° | 0.4° |
| C9 | C4 | N2 | C2 | 0.0° | 0.2° |
| C9 | C4 | N2 | C3 | 179.8° | 179.9° |
| C9 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C9 | C8 | H5 | 179.8° | 179.7° |
| N1 | C9 | C4 | N2 | 0.1° | 0.4° |
| C9 | N1 | C1 | C2 | 179.4° | 179.6° |
| C9 | N1 | C2 | N2 | 0.2° | 0.3° |
| C9 | N1 | C2 | O1 | 179.6° | 179.8° |
| N1 | C9 | C8 | H5 | 0.2° | 0.2° |
| C9 | N1 | C1 | H6 | 180.0° | 179.7° |
| C9 | N1 | C1 | H7 | 60.0° | 60.4° |
| C9 | N1 | C1 | H8 | 60.0° | 59.6° |
| C4 | N2 | C2 | N1 | 0.1° | 0.0° |
| C4 | N2 | C2 | C3 | 179.8° | 179.8° |
| C4 | N2 | C2 | O1 | 179.7° | 180.0° |
| N2 | C4 | C5 | H3 | 0.1° | 0.1° |
| C4 | N2 | C3 | H9 | 180.0° | 90.1° |
| C4 | N2 | C3 | H10 | 60.0° | 150.0° |
| C4 | N2 | C3 | H11 | 60.0° | 30.0° |
| C1 | N1 | C2 | N2 | 179.7° | 179.9° |
| C1 | N1 | C2 | O1 | 0.1° | 0.1° |
| N1 | C1 | H6 | H7 | 120.0° | 119.9° |
| N1 | C1 | H6 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C2 | N2 | O1 | 179.8° | 180.0° |
| N1 | C2 | N2 | C3 | 179.9° | 179.8° |
| C2 | N1 | C1 | H6 | 0.6° | 0.1° |
| C2 | N1 | C1 | H7 | 120.6° | 120.0° |
| C2 | N1 | C1 | H8 | 119.4° | 119.9° |
| C2 | N2 | C3 | H9 | 0.3° | 89.7° |
| C2 | N2 | C3 | H10 | 119.7° | 30.2° |
| C2 | N2 | C3 | H11 | 120.3° | 150.2° |
| C3 | N2 | C2 | O1 | 0.1° | 0.2° |
| N2 | C3 | H9 | H10 | 120.0° | 119.9° |
| N2 | C3 | H9 | H11 | 120.0° | 120.1° |
| N2 | C3 | H10 | H11 | 120.0° | 120.1° |
| H4 | C7 | C8 | H5 | 0.4° | 0.4° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
