TJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C3 | doub | 1.21Å | 1.25Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.47Å | 1.49Å | |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| C3 | C2 | sing | 1.49Å | 1.50Å | |
| C3 | O3 | sing | 1.35Å | 1.25Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | |
| N2 | C1 | sing | 1.35Å | 1.33Å | |
| N1 | C1 | sing | 1.34Å | 1.35Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 119.9° | 120.7° |
| C7 | C8 | C9 | 119.7° | 120.7° |
| C8 | C7 | H3 | 120.0° | 119.7° |
| C7 | C8 | H4 | 120.2° | 119.6° |
| C7 | C6 | C5 | 120.6° | 119.6° |
| C7 | C6 | H2 | 119.7° | 120.2° |
| C6 | C7 | H3 | 120.1° | 119.7° |
| C8 | C9 | C4 | 120.3° | 119.6° |
| C9 | C8 | H4 | 120.2° | 119.6° |
| C8 | C9 | H5 | 119.9° | 120.2° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C6 | C5 | C2 | 123.5° | 122.0° |
| C5 | C6 | H2 | 119.7° | 120.2° |
| C9 | C4 | C5 | 119.6° | 119.5° |
| C9 | C4 | N2 | 120.8° | 122.0° |
| C4 | C9 | H5 | 119.9° | 120.2° |
| O2 | C3 | C2 | 118.4° | 120.0° |
| O2 | C3 | O3 | 122.2° | 120.0° |
| C4 | C5 | C2 | 116.5° | 118.2° |
| C5 | C4 | N2 | 119.6° | 118.5° |
| C5 | C2 | C3 | 125.5° | 120.7° |
| C5 | C2 | N1 | 119.3° | 118.5° |
| C4 | N2 | C1 | 122.3° | 120.1° |
| C4 | N2 | H6 | 118.8° | 119.9° |
| C2 | C3 | O3 | 119.3° | 120.0° |
| C3 | C2 | N1 | 115.2° | 120.7° |
| C3 | O3 | H1 | 109.5° | 117.0° |
| C2 | N1 | C1 | 120.5° | 121.8° |
| N2 | C1 | N1 | 121.6° | 122.8° |
| N2 | C1 | O1 | 120.2° | 118.6° |
| C1 | N2 | H6 | 118.8° | 119.9° |
| N1 | C1 | O1 | 118.1° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.5° | 0.1° |
| C7 | C8 | C9 | C4 | 0.2° | 0.0° |
| C8 | C7 | C6 | H2 | 178.5° | 179.9° |
| C7 | C8 | C9 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C7 | C6 | C5 | C2 | 179.7° | 180.0° |
| C6 | C7 | C8 | H4 | 178.7° | 180.0° |
| C8 | C9 | C4 | H5 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.7° | 0.0° |
| C8 | C9 | C4 | N2 | 178.6° | 180.0° |
| C9 | C8 | C7 | H3 | 178.7° | 180.0° |
| C6 | C5 | C4 | C9 | 0.5° | 0.0° |
| C6 | C5 | C4 | C2 | 179.7° | 179.9° |
| C6 | C5 | C4 | N2 | 178.5° | 180.0° |
| C6 | C5 | C2 | C3 | 0.8° | 0.1° |
| C6 | C5 | C2 | N1 | 178.7° | 179.8° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| C9 | C4 | C5 | N2 | 177.9° | 180.0° |
| C9 | C4 | C5 | C2 | 179.2° | 180.0° |
| C9 | C4 | N2 | C1 | 179.4° | 179.7° |
| C4 | C9 | C8 | H4 | 179.8° | 180.0° |
| C9 | C4 | N2 | H6 | 0.7° | 0.0° |
| O2 | C3 | C2 | C5 | 67.6° | 6.0° |
| O2 | C3 | C2 | O3 | 177.7° | 180.0° |
| O2 | C3 | C2 | N1 | 110.4° | 174.3° |
| O2 | C3 | O3 | H1 | 0.0° | 0.0° |
| C4 | C5 | C2 | C3 | 178.9° | 180.0° |
| C4 | C5 | C2 | N1 | 1.0° | 0.3° |
| C5 | C4 | N2 | C1 | 2.7° | 0.3° |
| C4 | C5 | C6 | H2 | 179.4° | 179.9° |
| C5 | C4 | C9 | H5 | 179.3° | 180.0° |
| C5 | C4 | N2 | H6 | 177.2° | 180.0° |
| C2 | C5 | C4 | N2 | 1.3° | 0.0° |
| C5 | C2 | C3 | N1 | 178.0° | 179.7° |
| C5 | C2 | C3 | O3 | 114.8° | 174.0° |
| C5 | C2 | N1 | C1 | 2.0° | 0.2° |
| C2 | C5 | C6 | H2 | 0.3° | 0.1° |
| C4 | N2 | C1 | H6 | 180.0° | 179.7° |
| C4 | N2 | C1 | N1 | 3.9° | 0.3° |
| C4 | N2 | C1 | O1 | 179.1° | 179.7° |
| N2 | C4 | C9 | H5 | 1.4° | 0.0° |
| C3 | C2 | N1 | C1 | 179.8° | 179.9° |
| C2 | C3 | O3 | H1 | 177.6° | 180.0° |
| O3 | C3 | C2 | N1 | 67.2° | 5.7° |
| C2 | N1 | C1 | N2 | 3.5° | 0.1° |
| C2 | N1 | C1 | O1 | 179.5° | 180.0° |
| N2 | C1 | N1 | O1 | 177.1° | 179.9° |
| N1 | C1 | N2 | H6 | 176.1° | 180.0° |
| O1 | C1 | N2 | H6 | 0.9° | 0.0° |
| H2 | C6 | C7 | H3 | 1.5° | 0.1° |
| H3 | C7 | C8 | H4 | 1.3° | 0.1° |
| H4 | C8 | C9 | H5 | 0.2° | 0.1° |
