JXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | BR8 | sing | 1.89Å | 1.90Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| CAG | CAF | sing | 1.53Å | 1.54Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| N9 | CAH | sing | 1.46Å | 1.47Å | |
| CAF | CAD | sing | 1.47Å | 1.47Å | |
| CAD | CAA | trip | 1.17Å | 1.17Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| CAA | H4 | sing | 1.05Å | 1.06Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.8° | 120.7° |
| N6 | C6 | C5 | 120.6° | 120.8° |
| C6 | N6 | H2 | 109.5° | 120.1° |
| C6 | N6 | H3 | 109.4° | 120.0° |
| N1 | C6 | C5 | 118.6° | 118.5° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| C6 | C5 | N7 | 133.5° | 134.6° |
| C6 | C5 | C4 | 118.5° | 118.2° |
| N1 | C2 | N3 | 122.1° | 122.5° |
| N1 | C2 | H1 | 118.9° | 118.7° |
| C5 | N7 | C8 | 107.0° | 109.4° |
| N7 | C5 | C4 | 108.0° | 107.2° |
| N7 | C8 | BR8 | 124.8° | 125.0° |
| N7 | C8 | N9 | 109.9° | 110.0° |
| C5 | C4 | N3 | 120.0° | 119.1° |
| C5 | C4 | N9 | 106.5° | 106.0° |
| C2 | N3 | C4 | 119.7° | 120.7° |
| N3 | C2 | H1 | 119.0° | 118.8° |
| BR8 | C8 | N9 | 125.3° | 125.0° |
| C8 | N9 | C4 | 108.5° | 107.4° |
| C8 | N9 | CAH | 126.5° | 126.3° |
| N3 | C4 | N9 | 133.4° | 134.9° |
| C4 | N9 | CAH | 124.9° | 126.3° |
| CAF | CAG | CAH | 111.0° | 109.4° |
| CAG | CAF | CAD | 112.7° | 109.5° |
| CAG | CAF | H5 | 108.7° | 109.5° |
| CAG | CAF | H6 | 108.7° | 109.4° |
| CAF | CAG | H7 | 109.1° | 109.5° |
| CAF | CAG | H8 | 109.1° | 109.4° |
| CAG | CAH | N9 | 109.4° | 109.5° |
| CAH | CAG | H7 | 109.1° | 109.5° |
| CAH | CAG | H8 | 109.1° | 109.5° |
| CAG | CAH | H9 | 109.5° | 109.5° |
| CAG | CAH | H10 | 109.5° | 109.5° |
| N9 | CAH | H9 | 109.5° | 109.5° |
| N9 | CAH | H10 | 109.5° | 109.5° |
| CAF | CAD | CAA | 177.6° | 180.0° |
| CAD | CAF | H5 | 108.7° | 109.4° |
| CAD | CAF | H6 | 108.6° | 109.5° |
| CAD | CAA | H4 | 180.0° | 180.0° |
| H2 | N6 | H3 | 109.5° | 119.9° |
| H5 | CAF | H6 | 109.5° | 109.5° |
| H7 | CAG | H8 | 109.4° | 109.5° |
| H9 | CAH | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.9° | 179.9° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.1° | 0.3° |
| N6 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | N6 | H2 | H3 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 179.7° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H1 | 179.7° | 180.0° |
| N1 | C6 | N6 | H2 | 0.0° | 0.1° |
| N1 | C6 | N6 | H3 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C6 | C5 | N7 | C4 | 179.9° | 179.7° |
| C6 | C5 | N7 | C8 | 180.0° | 179.7° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | N9 | 179.8° | 180.0° |
| C5 | C6 | N6 | H2 | 179.9° | 180.0° |
| C5 | C6 | N6 | H3 | 60.1° | 0.0° |
| N1 | C2 | N3 | H1 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C5 | N7 | C8 | BR8 | 179.9° | 179.9° |
| C5 | N7 | C8 | N9 | 0.1° | 0.3° |
| N7 | C5 | C4 | N3 | 179.9° | 179.8° |
| N7 | C5 | C4 | N9 | 0.3° | 0.3° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| N7 | C8 | BR8 | N9 | 179.8° | 179.6° |
| N7 | C8 | N9 | C4 | 0.3° | 0.4° |
| N7 | C8 | N9 | CAH | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C5 | C4 | N9 | C8 | 0.3° | 0.4° |
| C5 | C4 | N3 | N9 | 179.5° | 179.9° |
| C5 | C4 | N9 | CAH | 179.9° | 180.0° |
| C2 | N3 | C4 | N9 | 179.6° | 180.0° |
| BR8 | C8 | N9 | C4 | 179.9° | 179.9° |
| BR8 | C8 | N9 | CAH | 0.1° | 0.4° |
| C8 | N9 | C4 | N3 | 179.9° | 179.7° |
| C8 | N9 | C4 | CAH | 179.8° | 179.5° |
| C8 | N9 | CAH | CAG | 92.3° | 89.5° |
| C8 | N9 | CAH | H9 | 27.7° | 150.4° |
| C8 | N9 | CAH | H10 | 147.8° | 30.5° |
| N3 | C4 | N9 | CAH | 0.3° | 0.1° |
| C4 | N3 | C2 | H1 | 179.9° | 180.0° |
| C4 | N9 | CAH | CAG | 87.9° | 89.9° |
| C4 | N9 | CAH | H9 | 152.1° | 30.1° |
| C4 | N9 | CAH | H10 | 32.0° | 150.0° |
| CAF | CAG | CAH | H7 | 120.2° | 120.0° |
| CAF | CAG | CAH | H8 | 120.2° | 119.9° |
| CAF | CAG | CAH | N9 | 179.8° | 180.0° |
| CAG | CAF | CAD | H5 | 120.5° | 120.0° |
| CAG | CAF | CAD | H6 | 120.5° | 120.0° |
| CAG | CAF | CAD | CAA | 120.8° | 53.5° |
| CAG | CAF | H5 | H6 | 118.5° | 120.0° |
| CAF | CAG | H7 | H8 | 119.3° | 120.0° |
| CAF | CAG | CAH | H9 | 60.2° | 60.0° |
| CAF | CAG | CAH | H10 | 59.8° | 60.0° |
| CAG | CAH | N9 | H9 | 120.0° | 120.0° |
| CAG | CAH | N9 | H10 | 120.0° | 120.1° |
| CAH | CAG | CAF | CAD | 58.9° | 180.0° |
| CAH | CAG | CAF | H5 | 61.6° | 60.0° |
| CAH | CAG | CAF | H6 | 179.4° | 60.0° |
| CAH | CAG | H7 | H8 | 119.3° | 120.0° |
| CAG | CAH | H9 | H10 | 120.0° | 120.0° |
| N9 | CAH | CAG | H7 | 59.5° | 60.0° |
| N9 | CAH | CAG | H8 | 60.0° | 60.0° |
| N9 | CAH | H9 | H10 | 120.1° | 120.0° |
| CAF | CAD | CAA | H4 | 73.4° | 120.0° |
| CAD | CAF | H5 | H6 | 118.5° | 120.0° |
| CAD | CAF | CAG | H7 | 61.4° | 60.0° |
| CAD | CAF | CAG | H8 | 179.2° | 60.0° |
| CAA | CAD | CAF | H5 | 0.3° | 173.5° |
| CAA | CAD | CAF | H6 | 118.7° | 66.4° |
| H5 | CAF | CAG | H7 | 178.2° | 180.0° |
| H5 | CAF | CAG | H8 | 58.7° | 60.0° |
| H6 | CAF | CAG | H7 | 59.1° | 60.0° |
| H6 | CAF | CAG | H8 | 60.4° | 180.0° |
| H7 | CAG | CAH | H9 | 179.5° | 180.0° |
| H7 | CAG | CAH | H10 | 60.5° | 60.0° |
| H8 | CAG | CAH | H9 | 60.0° | 60.0° |
| H8 | CAG | CAH | H10 | 180.0° | 179.9° |
