TJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| N2 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | N | sing | 1.47Å | 1.37Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N1 | 106.1° | 107.2° |
| C4 | C5 | N2 | 111.3° | 108.6° |
| C5 | C4 | H1 | 127.0° | 126.4° |
| C4 | C5 | H2 | 124.3° | 125.7° |
| C4 | N1 | C3 | 132.7° | 132.6° |
| C4 | N1 | C6 | 106.9° | 107.0° |
| N1 | C4 | H1 | 127.0° | 126.4° |
| C5 | N2 | C6 | 105.3° | 109.1° |
| N2 | C5 | H2 | 124.3° | 125.7° |
| C3 | N1 | C6 | 120.4° | 120.4° |
| N1 | C3 | C2 | 121.0° | 120.6° |
| N1 | C3 | H10 | 119.5° | 119.7° |
| N1 | C6 | N2 | 110.4° | 108.1° |
| N1 | C6 | C7 | 118.7° | 119.6° |
| N2 | C6 | C7 | 131.0° | 132.3° |
| C3 | C2 | C1 | 120.6° | 120.3° |
| C3 | C2 | H9 | 119.7° | 119.8° |
| C2 | C3 | H10 | 119.5° | 119.7° |
| C6 | C7 | C1 | 120.7° | 119.3° |
| C6 | C7 | H3 | 119.7° | 120.4° |
| C2 | C1 | C7 | 118.6° | 119.7° |
| C2 | C1 | C | 116.5° | 120.2° |
| C1 | C2 | H9 | 119.7° | 119.8° |
| C7 | C1 | C | 124.8° | 120.2° |
| C1 | C7 | H3 | 119.7° | 120.3° |
| C1 | C | N | 112.1° | 109.4° |
| C1 | C | H7 | 108.8° | 109.5° |
| C1 | C | H8 | 108.8° | 109.5° |
| C | N | H4 | 109.5° | 111.0° |
| C | N | H5 | 109.5° | 111.0° |
| N | C | H7 | 108.8° | 109.4° |
| N | C | H8 | 108.8° | 109.5° |
| H4 | N | H5 | 109.5° | 111.0° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N1 | H1 | 180.0° | 180.0° |
| C4 | C5 | N2 | H2 | 180.0° | 179.9° |
| C5 | C4 | N1 | C3 | 179.7° | 179.9° |
| C5 | C4 | N1 | C6 | 0.7° | 0.2° |
| C4 | C5 | N2 | C6 | 0.0° | 0.3° |
| N1 | C4 | C5 | N2 | 0.4° | 0.0° |
| C4 | N1 | C3 | C6 | 179.6° | 179.6° |
| C4 | N1 | C6 | N2 | 0.7° | 0.4° |
| C4 | N1 | C3 | C2 | 177.7° | 179.8° |
| C4 | N1 | C6 | C7 | 179.4° | 179.8° |
| N1 | C4 | C5 | H2 | 179.6° | 180.0° |
| C4 | N1 | C3 | H10 | 2.3° | 0.4° |
| C5 | N2 | C6 | N1 | 0.4° | 0.5° |
| C5 | N2 | C6 | C7 | 179.7° | 179.8° |
| N2 | C5 | C4 | H1 | 179.5° | 180.0° |
| C3 | N1 | C6 | N2 | 179.6° | 179.9° |
| N1 | C3 | C2 | H10 | 180.0° | 179.8° |
| C3 | N1 | C6 | C7 | 0.3° | 0.1° |
| N1 | C3 | C2 | C1 | 1.8° | 0.2° |
| C3 | N1 | C4 | H1 | 0.3° | 0.1° |
| N1 | C3 | C2 | H9 | 178.1° | 180.0° |
| N1 | C6 | N2 | C7 | 179.9° | 179.7° |
| C6 | N1 | C3 | C2 | 1.9° | 0.2° |
| N1 | C6 | C7 | C1 | 1.3° | 0.1° |
| C6 | N1 | C4 | H1 | 179.3° | 179.8° |
| N1 | C6 | C7 | H3 | 178.7° | 180.0° |
| C6 | N1 | C3 | H10 | 178.1° | 180.0° |
| N2 | C6 | C7 | C1 | 178.8° | 179.8° |
| C6 | N2 | C5 | H2 | 180.0° | 179.8° |
| N2 | C6 | C7 | H3 | 1.2° | 0.3° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 0.2° | 0.1° |
| C3 | C2 | C1 | C | 178.4° | 179.9° |
| C6 | C7 | C1 | C2 | 1.3° | 0.0° |
| C6 | C7 | C1 | H3 | 180.0° | 179.9° |
| C6 | C7 | C1 | C | 176.7° | 180.0° |
| C2 | C1 | C7 | C | 178.0° | 180.0° |
| C2 | C1 | C | N | 179.5° | 85.0° |
| C2 | C1 | C7 | H3 | 178.7° | 179.9° |
| C2 | C1 | C | H7 | 60.1° | 155.0° |
| C2 | C1 | C | H8 | 59.1° | 35.0° |
| C1 | C2 | C3 | H10 | 178.2° | 180.0° |
| C7 | C1 | C | N | 2.5° | 94.9° |
| C7 | C1 | C | H7 | 117.9° | 25.0° |
| C7 | C1 | C | H8 | 122.9° | 145.0° |
| C7 | C1 | C2 | H9 | 179.7° | 180.0° |
| C1 | C | N | H7 | 120.4° | 119.9° |
| C1 | C | N | H8 | 120.4° | 120.0° |
| C | C1 | C7 | H3 | 3.4° | 0.1° |
| C1 | C | N | H4 | 180.0° | 56.1° |
| C1 | C | N | H5 | 60.0° | 180.0° |
| C1 | C | H7 | H8 | 118.8° | 120.0° |
| C | C1 | C2 | H9 | 1.6° | 0.0° |
| C | N | H4 | H5 | 120.0° | 123.9° |
| N | C | H7 | H8 | 118.8° | 120.1° |
| H1 | C4 | C5 | H2 | 0.4° | 0.0° |
| H4 | N | C | H7 | 59.6° | 176.0° |
| H4 | N | C | H8 | 59.6° | 63.9° |
| H5 | N | C | H7 | 179.6° | 60.1° |
| H5 | N | C | H8 | 60.4° | 60.0° |
| H9 | C2 | C3 | H10 | 1.9° | 0.1° |
