TJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| N2 | O | sing | 1.21Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| O | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.30Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C | N | sing | 1.39Å | 1.38Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N2 | O | 103.2° | 110.5° |
| N2 | C7 | N1 | 112.6° | 107.6° |
| N2 | C7 | H3 | 123.7° | 126.2° |
| N2 | O | C6 | 106.1° | 109.7° |
| C7 | N1 | C6 | 104.7° | 105.5° |
| N1 | C7 | H3 | 123.7° | 126.2° |
| O | C6 | N1 | 113.3° | 106.6° |
| O | C6 | C3 | 118.1° | 126.7° |
| N1 | C6 | C3 | 128.4° | 126.6° |
| C6 | C3 | C2 | 120.4° | 120.0° |
| C6 | C3 | C4 | 120.9° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.9° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C3 | C2 | H7 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C2 | C1 | C | 120.7° | 120.1° |
| C2 | C1 | H6 | 119.7° | 120.0° |
| C1 | C2 | H7 | 119.6° | 120.0° |
| C4 | C5 | C | 120.8° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C1 | C | C5 | 118.3° | 120.1° |
| C1 | C | N | 120.8° | 120.0° |
| C | C1 | H6 | 119.6° | 119.9° |
| C5 | C | N | 120.9° | 119.9° |
| C | C5 | H2 | 119.6° | 119.9° |
| C | N | H4 | 109.5° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| H4 | N | H5 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | N1 | H3 | 180.0° | 180.0° |
| C7 | N2 | O | C6 | 0.1° | 0.0° |
| N2 | C7 | N1 | C6 | 1.1° | 0.0° |
| O | N2 | C7 | N1 | 0.6° | 0.0° |
| N2 | O | C6 | N1 | 0.8° | 0.0° |
| N2 | O | C6 | C3 | 175.8° | 180.0° |
| O | N2 | C7 | H3 | 179.4° | 180.0° |
| C7 | N1 | C6 | O | 1.1° | 0.0° |
| C7 | N1 | C6 | C3 | 175.0° | 180.0° |
| O | C6 | N1 | C3 | 176.2° | 179.9° |
| O | C6 | C3 | C2 | 170.7° | 0.1° |
| O | C6 | C3 | C4 | 10.2° | 179.4° |
| N1 | C6 | C3 | C2 | 13.3° | 180.0° |
| N1 | C6 | C3 | C4 | 165.8° | 0.5° |
| C6 | N1 | C7 | H3 | 178.9° | 180.0° |
| C6 | C3 | C2 | C4 | 179.1° | 179.5° |
| C6 | C3 | C2 | C1 | 179.8° | 179.9° |
| C6 | C3 | C4 | C5 | 179.6° | 180.0° |
| C6 | C3 | C4 | H1 | 0.4° | 0.3° |
| C6 | C3 | C2 | H7 | 0.2° | 0.2° |
| C3 | C2 | C1 | H7 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | C | 0.8° | 0.3° |
| C2 | C3 | C4 | H1 | 179.5° | 179.8° |
| C3 | C2 | C1 | H6 | 179.2° | 179.7° |
| C4 | C3 | C2 | C1 | 1.0° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.3° | 0.2° |
| C3 | C4 | C5 | H2 | 179.8° | 179.7° |
| C4 | C3 | C2 | H7 | 179.0° | 179.7° |
| C2 | C1 | C | H6 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.0° | 0.0° |
| C2 | C1 | C | N | 179.8° | 180.0° |
| C4 | C5 | C | C1 | 0.5° | 0.0° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | N | 179.3° | 180.0° |
| C1 | C | C5 | N | 179.8° | 180.0° |
| C1 | C | C5 | H2 | 179.5° | 180.0° |
| C1 | C | N | H4 | 180.0° | 180.0° |
| C1 | C | N | H5 | 60.0° | 0.1° |
| C | C1 | C2 | H7 | 179.2° | 180.0° |
| C | C5 | C4 | H1 | 179.7° | 179.9° |
| C5 | C | N | H4 | 0.2° | 0.0° |
| C5 | C | N | H5 | 119.8° | 179.9° |
| C5 | C | C1 | H6 | 180.0° | 180.0° |
| N | C | C5 | H2 | 0.7° | 0.0° |
| C | N | H4 | H5 | 120.0° | 180.0° |
| N | C | C1 | H6 | 0.2° | 0.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.0° |
| H6 | C1 | C2 | H7 | 0.8° | 0.0° |
