JYT
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 | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.34Å | 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 | 1.89Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CAF | CAG | sing | 1.53Å | 1.53Å | |
| N9 | CAG | sing | 1.47Å | 1.47Å | |
| CAE | OAB | sing | 1.43Å | 1.43Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| OAB | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.4° | 120.8° |
| N6 | C6 | C5 | 120.6° | 120.7° |
| C6 | N6 | H8 | 109.5° | 120.0° |
| C6 | N6 | H9 | 109.5° | 120.0° |
| N1 | C6 | C5 | 119.0° | 118.5° |
| C6 | N1 | C2 | 120.9° | 121.2° |
| C6 | C5 | N7 | 133.6° | 134.7° |
| C6 | C5 | C4 | 118.3° | 118.2° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H1 | 119.1° | 118.8° |
| C5 | N7 | C8 | 106.9° | 109.4° |
| N7 | C5 | C4 | 108.2° | 107.2° |
| N7 | C8 | BR8 | 125.0° | 125.0° |
| N7 | C8 | N9 | 109.8° | 109.9° |
| C5 | C4 | N3 | 119.8° | 119.1° |
| C5 | C4 | N9 | 106.3° | 106.0° |
| C2 | N3 | C4 | 120.2° | 120.6° |
| N3 | C2 | H1 | 119.1° | 118.7° |
| BR8 | C8 | N9 | 125.2° | 125.0° |
| C8 | N9 | C4 | 108.8° | 107.5° |
| C8 | N9 | CAG | 125.9° | 126.2° |
| N3 | C4 | N9 | 133.9° | 134.9° |
| C4 | N9 | CAG | 125.3° | 126.3° |
| CAE | CAF | CAG | 111.1° | 109.5° |
| CAF | CAE | OAB | 109.5° | 109.5° |
| CAF | CAE | H2 | 109.5° | 109.5° |
| CAF | CAE | H3 | 109.4° | 109.5° |
| CAE | CAF | H4 | 109.1° | 109.5° |
| CAE | CAF | H5 | 109.1° | 109.5° |
| CAF | CAG | N9 | 109.4° | 109.5° |
| CAG | CAF | H4 | 109.1° | 109.5° |
| CAG | CAF | H5 | 109.1° | 109.4° |
| CAF | CAG | H6 | 109.5° | 109.5° |
| CAF | CAG | H7 | 109.5° | 109.5° |
| N9 | CAG | H6 | 109.5° | 109.4° |
| N9 | CAG | H7 | 109.5° | 109.5° |
| OAB | CAE | H2 | 109.5° | 109.5° |
| OAB | CAE | H3 | 109.5° | 109.4° |
| CAE | OAB | H10 | 109.5° | 114.0° |
| H2 | CAE | H3 | 109.5° | 109.5° |
| H4 | CAF | H5 | 109.5° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H8 | N6 | H9 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.9° | 179.5° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.1° | 0.4° |
| N6 | C6 | C5 | C4 | 180.0° | 179.8° |
| C6 | N6 | H8 | H9 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.7° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H1 | 179.9° | 179.8° |
| N1 | C6 | N6 | H8 | 0.0° | 0.0° |
| N1 | C6 | N6 | H9 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.5° |
| C6 | C5 | N7 | C4 | 179.9° | 179.4° |
| C6 | C5 | N7 | C8 | 180.0° | 179.4° |
| C6 | C5 | C4 | N3 | 0.1° | 0.4° |
| C6 | C5 | C4 | N9 | 180.0° | 179.5° |
| C5 | C6 | N6 | H8 | 179.9° | 179.5° |
| C5 | C6 | N6 | H9 | 59.9° | 0.5° |
| N1 | C2 | N3 | H1 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| C5 | N7 | C8 | BR8 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 179.9° |
| N7 | C5 | C4 | N9 | 0.1° | 0.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| N7 | C8 | BR8 | N9 | 179.9° | 180.0° |
| N7 | C8 | N9 | C4 | 0.0° | 0.0° |
| N7 | C8 | N9 | CAG | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N3 | N9 | 179.9° | 179.9° |
| C5 | C4 | N9 | CAG | 179.9° | 180.0° |
| C2 | N3 | C4 | N9 | 179.9° | 179.9° |
| BR8 | C8 | N9 | C4 | 179.9° | 180.0° |
| BR8 | C8 | N9 | CAG | 0.1° | 0.0° |
| C8 | N9 | C4 | N3 | 180.0° | 179.9° |
| C8 | N9 | C4 | CAG | 180.0° | 179.9° |
| C8 | N9 | CAG | CAF | 90.3° | 90.0° |
| C8 | N9 | CAG | H6 | 29.7° | 150.0° |
| C8 | N9 | CAG | H7 | 149.7° | 30.1° |
| N3 | C4 | N9 | CAG | 0.0° | 0.1° |
| C4 | N3 | C2 | H1 | 179.8° | 179.9° |
| C4 | N9 | CAG | CAF | 89.7° | 90.0° |
| C4 | N9 | CAG | H6 | 150.3° | 30.0° |
| C4 | N9 | CAG | H7 | 30.3° | 150.0° |
| CAE | CAF | CAG | H4 | 120.2° | 120.0° |
| CAE | CAF | CAG | H5 | 120.3° | 120.0° |
| CAE | CAF | CAG | N9 | 179.8° | 180.0° |
| CAF | CAE | OAB | H2 | 120.0° | 120.0° |
| CAF | CAE | OAB | H3 | 120.0° | 120.0° |
| CAF | CAE | H2 | H3 | 120.0° | 120.0° |
| CAE | CAF | H4 | H5 | 119.3° | 120.0° |
| CAE | CAF | CAG | H6 | 60.2° | 60.0° |
| CAE | CAF | CAG | H7 | 59.8° | 60.0° |
| CAF | CAE | OAB | H10 | 180.0° | 180.0° |
| CAF | CAG | N9 | H6 | 120.0° | 120.0° |
| CAF | CAG | N9 | H7 | 120.0° | 120.0° |
| CAG | CAF | CAE | OAB | 60.1° | 180.0° |
| CAG | CAF | CAE | H2 | 59.9° | 60.0° |
| CAG | CAF | CAE | H3 | 179.9° | 60.0° |
| CAG | CAF | H4 | H5 | 119.2° | 120.0° |
| CAF | CAG | H6 | H7 | 120.1° | 120.0° |
| N9 | CAG | CAF | H4 | 59.5° | 60.0° |
| N9 | CAG | CAF | H5 | 60.0° | 60.0° |
| N9 | CAG | H6 | H7 | 120.0° | 120.0° |
| OAB | CAE | H2 | H3 | 120.0° | 120.0° |
| OAB | CAE | CAF | H4 | 60.1° | 60.0° |
| OAB | CAE | CAF | H5 | 179.7° | 60.0° |
| H2 | CAE | CAF | H4 | 179.9° | 60.0° |
| H2 | CAE | CAF | H5 | 60.4° | 180.0° |
| H2 | CAE | OAB | H10 | 60.0° | 60.0° |
| H3 | CAE | CAF | H4 | 59.9° | 180.0° |
| H3 | CAE | CAF | H5 | 59.7° | 59.9° |
| H3 | CAE | OAB | H10 | 60.0° | 60.0° |
| H4 | CAF | CAG | H6 | 179.5° | 180.0° |
| H4 | CAF | CAG | H7 | 60.4° | 60.0° |
| H5 | CAF | CAG | H6 | 60.0° | 60.0° |
| H5 | CAF | CAG | H7 | 179.9° | 180.0° |
