JXZ
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 | 1.33Å | Aromatic |
| OAC | CAE | sing | 1.43Å | 1.44Å | |
| N7 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | CAA | sing | 1.51Å | 1.52Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| CAE | CAF | sing | 1.53Å | 1.55Å | |
| N9 | CAF | sing | 1.47Å | 1.48Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| OAC | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.2° | 120.7° |
| N6 | C6 | C5 | 120.4° | 120.8° |
| C6 | N6 | H9 | 109.5° | 120.0° |
| C6 | N6 | H10 | 109.4° | 119.9° |
| N1 | C6 | C5 | 119.4° | 118.5° |
| C6 | N1 | C2 | 120.2° | 121.2° |
| C6 | C5 | N7 | 132.5° | 134.7° |
| C6 | C5 | C4 | 119.0° | 118.2° |
| N1 | C2 | N3 | 122.2° | 122.5° |
| N1 | C2 | H1 | 118.9° | 118.8° |
| OAC | CAE | CAF | 112.1° | 109.4° |
| OAC | CAE | H5 | 108.8° | 109.4° |
| OAC | CAE | H6 | 108.8° | 109.5° |
| CAE | OAC | H11 | 109.5° | 114.0° |
| C5 | N7 | C8 | 106.7° | 109.4° |
| N7 | C5 | C4 | 108.5° | 107.1° |
| N7 | C8 | CAA | 124.3° | 125.0° |
| N7 | C8 | N9 | 110.5° | 109.9° |
| C5 | C4 | N3 | 118.7° | 119.1° |
| C5 | C4 | N9 | 106.0° | 106.0° |
| C2 | N3 | C4 | 120.5° | 120.7° |
| N3 | C2 | H1 | 118.9° | 118.7° |
| CAA | C8 | N9 | 125.1° | 125.0° |
| C8 | CAA | H2 | 109.5° | 109.5° |
| C8 | CAA | H3 | 109.5° | 109.5° |
| C8 | CAA | H4 | 109.5° | 109.5° |
| C8 | N9 | C4 | 108.2° | 107.5° |
| C8 | N9 | CAF | 124.1° | 126.2° |
| N3 | C4 | N9 | 135.3° | 134.9° |
| C4 | N9 | CAF | 127.7° | 126.3° |
| CAE | CAF | N9 | 110.4° | 109.4° |
| CAF | CAE | H5 | 108.8° | 109.5° |
| CAF | CAE | H6 | 108.8° | 109.5° |
| CAE | CAF | H7 | 109.2° | 109.5° |
| CAE | CAF | H8 | 109.2° | 109.5° |
| N9 | CAF | H7 | 109.3° | 109.5° |
| N9 | CAF | H8 | 109.2° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.4° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H5 | CAE | H6 | 109.5° | 109.5° |
| H7 | CAF | H8 | 109.5° | 109.5° |
| H9 | N6 | H10 | 109.5° | 120.1° |
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 | 0.0° | 0.4° |
| N6 | C6 | C5 | C4 | 179.7° | 179.7° |
| C6 | N6 | H9 | H10 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.4° | 0.7° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H1 | 180.0° | 179.8° |
| N1 | C6 | N6 | H9 | 0.0° | 0.0° |
| N1 | C6 | N6 | H10 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.5° |
| C6 | C5 | N7 | C4 | 179.7° | 179.4° |
| C6 | C5 | N7 | C8 | 179.9° | 179.4° |
| C6 | C5 | C4 | N3 | 0.8° | 0.5° |
| C6 | C5 | C4 | N9 | 179.3° | 179.5° |
| C5 | C6 | N6 | H9 | 179.9° | 179.5° |
| C5 | C6 | N6 | H10 | 60.1° | 0.5° |
| N1 | C2 | N3 | H1 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.4° | 0.3° |
| OAC | CAE | CAF | H5 | 120.4° | 119.9° |
| OAC | CAE | CAF | H6 | 120.4° | 120.0° |
| OAC | CAE | CAF | N9 | 59.7° | 180.0° |
| OAC | CAE | H5 | H6 | 118.8° | 120.0° |
| OAC | CAE | CAF | H7 | 179.9° | 60.0° |
| OAC | CAE | CAF | H8 | 60.4° | 60.0° |
| C5 | N7 | C8 | CAA | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.6° | 0.0° |
| N7 | C5 | C4 | N3 | 179.5° | 180.0° |
| N7 | C5 | C4 | N9 | 1.0° | 0.0° |
| C8 | N7 | C5 | C4 | 0.3° | 0.0° |
| N7 | C8 | CAA | N9 | 179.4° | 179.9° |
| N7 | C8 | N9 | C4 | 1.2° | 0.0° |
| N7 | C8 | N9 | CAF | 178.8° | 180.0° |
| N7 | C8 | CAA | H2 | 0.0° | 90.0° |
| N7 | C8 | CAA | H3 | 120.0° | 150.0° |
| N7 | C8 | CAA | H4 | 120.0° | 30.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.0° |
| C5 | C4 | N9 | C8 | 1.3° | 0.0° |
| C5 | C4 | N3 | N9 | 178.0° | 180.0° |
| C5 | C4 | N9 | CAF | 178.8° | 180.0° |
| C2 | N3 | C4 | N9 | 178.7° | 180.0° |
| CAA | C8 | N9 | C4 | 179.3° | 180.0° |
| CAA | C8 | N9 | CAF | 1.8° | 0.1° |
| C8 | CAA | H2 | H3 | 120.0° | 120.0° |
| C8 | CAA | H2 | H4 | 120.0° | 119.9° |
| C8 | CAA | H3 | H4 | 120.0° | 120.0° |
| C8 | N9 | C4 | N3 | 179.5° | 180.0° |
| C8 | N9 | C4 | CAF | 177.5° | 180.0° |
| C8 | N9 | CAF | CAE | 80.2° | 90.0° |
| N9 | C8 | CAA | H2 | 179.4° | 90.0° |
| N9 | C8 | CAA | H3 | 60.7° | 30.0° |
| N9 | C8 | CAA | H4 | 59.4° | 150.1° |
| C8 | N9 | CAF | H7 | 39.9° | 150.0° |
| C8 | N9 | CAF | H8 | 159.7° | 30.0° |
| N3 | C4 | N9 | CAF | 3.1° | 0.0° |
| C4 | N3 | C2 | H1 | 179.6° | 180.0° |
| C4 | N9 | CAF | CAE | 96.9° | 90.0° |
| C4 | N9 | CAF | H7 | 143.0° | 30.0° |
| C4 | N9 | CAF | H8 | 23.3° | 150.0° |
| CAE | CAF | N9 | H7 | 120.1° | 120.0° |
| CAE | CAF | N9 | H8 | 120.1° | 120.0° |
| CAF | CAE | H5 | H6 | 118.8° | 120.1° |
| CAE | CAF | H7 | H8 | 119.6° | 120.0° |
| CAF | CAE | OAC | H11 | 180.0° | 180.0° |
| N9 | CAF | CAE | H5 | 60.6° | 60.0° |
| N9 | CAF | CAE | H6 | 179.9° | 60.0° |
| N9 | CAF | H7 | H8 | 119.6° | 120.0° |
| H2 | CAA | H3 | H4 | 120.0° | 119.9° |
| H5 | CAE | CAF | H7 | 59.5° | 60.0° |
| H5 | CAE | CAF | H8 | 179.2° | 180.0° |
| H5 | CAE | OAC | H11 | 59.6° | 60.0° |
| H6 | CAE | CAF | H7 | 59.7° | 180.0° |
| H6 | CAE | CAF | H8 | 60.0° | 60.0° |
| H6 | CAE | OAC | H11 | 59.6° | 60.0° |
