JYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N | N1 | doub | 1.12Å | 1.15Å | |
| N6 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | N2 | doub | 1.12Å | 1.25Å | |
| C2 | BR | sing | 1.89Å | 1.86Å | |
| C2 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C1 | sing | 1.46Å | 1.47Å | |
| N2 | C | sing | 1.47Å | 1.48Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C4 | N6 | 118.6° | 120.8° |
| N5 | C4 | C3 | 124.0° | 120.8° |
| C4 | N5 | H7 | 109.5° | 120.0° |
| C4 | N5 | H8 | 109.5° | 120.0° |
| N6 | C4 | C3 | 117.5° | 118.4° |
| C4 | N6 | C5 | 118.8° | 121.2° |
| C4 | C3 | N4 | 131.9° | 134.7° |
| C4 | C3 | C6 | 117.0° | 118.2° |
| N | N1 | N2 | 168.3° | 180.0° |
| N6 | C5 | N7 | 128.9° | 122.4° |
| N6 | C5 | H6 | 115.5° | 118.8° |
| C3 | N4 | C2 | 103.5° | 109.4° |
| N4 | C3 | C6 | 111.0° | 107.2° |
| N4 | C2 | BR | 123.5° | 125.0° |
| N4 | C2 | N3 | 115.0° | 109.9° |
| C3 | C6 | N7 | 126.9° | 119.1° |
| C3 | C6 | N3 | 105.9° | 106.0° |
| C5 | N7 | C6 | 110.8° | 120.6° |
| N7 | C5 | H6 | 115.6° | 118.8° |
| N1 | N2 | C | 120.6° | 120.0° |
| BR | C2 | N3 | 121.6° | 125.0° |
| C2 | N3 | C6 | 104.6° | 107.4° |
| C2 | N3 | C1 | 126.1° | 126.3° |
| N7 | C6 | N3 | 127.1° | 134.9° |
| C6 | N3 | C1 | 123.5° | 126.3° |
| N3 | C1 | C | 110.7° | 109.5° |
| N3 | C1 | H4 | 109.2° | 109.5° |
| N3 | C1 | H5 | 109.2° | 109.5° |
| N2 | C | C1 | 112.0° | 109.5° |
| N2 | C | H2 | 108.9° | 109.4° |
| N2 | C | H3 | 108.8° | 109.5° |
| C1 | C | H2 | 108.8° | 109.4° |
| C1 | C | H3 | 108.8° | 109.5° |
| C | C1 | H4 | 109.1° | 109.5° |
| C | C1 | H5 | 109.1° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H7 | N5 | H8 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | N6 | C3 | 180.0° | 180.0° |
| N5 | C4 | N6 | C5 | 179.8° | 180.0° |
| N5 | C4 | C3 | N4 | 1.5° | 0.0° |
| N5 | C4 | C3 | C6 | 179.6° | 180.0° |
| C4 | N5 | H7 | H8 | 120.0° | 180.0° |
| N6 | C4 | C3 | N4 | 178.5° | 180.0° |
| N6 | C4 | C3 | C6 | 0.4° | 0.0° |
| C4 | N6 | C5 | N7 | 0.3° | 0.0° |
| C4 | N6 | C5 | H6 | 179.7° | 180.0° |
| N6 | C4 | N5 | H7 | 0.0° | 0.0° |
| N6 | C4 | N5 | H8 | 120.0° | 180.0° |
| C3 | C4 | N6 | C5 | 0.2° | 0.0° |
| C4 | C3 | N4 | C6 | 179.0° | 180.0° |
| C4 | C3 | N4 | C2 | 178.7° | 179.9° |
| C4 | C3 | C6 | N7 | 0.2° | 0.0° |
| C4 | C3 | C6 | N3 | 179.2° | 180.0° |
| C3 | C4 | N5 | H7 | 179.9° | 179.9° |
| C3 | C4 | N5 | H8 | 60.0° | 0.1° |
| N | N1 | N2 | C | 0.7° | 56.0° |
| N6 | C5 | N7 | H6 | 180.0° | 180.0° |
| N6 | C5 | N7 | C6 | 0.5° | 0.0° |
| C3 | N4 | C2 | BR | 178.4° | 179.9° |
| C3 | N4 | C2 | N3 | 0.6° | 0.3° |
| N4 | C3 | C6 | N7 | 178.9° | 180.0° |
| N4 | C3 | C6 | N3 | 0.1° | 0.0° |
| C2 | N4 | C3 | C6 | 0.3° | 0.2° |
| N4 | C2 | BR | N3 | 179.0° | 179.6° |
| N4 | C2 | N3 | C6 | 0.6° | 0.2° |
| N4 | C2 | N3 | C1 | 152.8° | 179.8° |
| C3 | C6 | N7 | C5 | 0.2° | 0.0° |
| C3 | C6 | N3 | C2 | 0.4° | 0.1° |
| C3 | C6 | N7 | N3 | 178.8° | 179.9° |
| C3 | C6 | N3 | C1 | 153.9° | 179.9° |
| C5 | N7 | C6 | N3 | 178.6° | 180.0° |
| N1 | N2 | C | C1 | 115.6° | 119.9° |
| N1 | N2 | C | H2 | 4.8° | 0.0° |
| N1 | N2 | C | H3 | 124.0° | 120.0° |
| BR | C2 | N3 | C6 | 178.4° | 179.9° |
| BR | C2 | N3 | C1 | 28.2° | 0.1° |
| C2 | N3 | C6 | N7 | 178.6° | 179.8° |
| C2 | N3 | C6 | C1 | 154.3° | 180.0° |
| C2 | N3 | C1 | C | 105.9° | 90.1° |
| C2 | N3 | C1 | H4 | 134.0° | 29.9° |
| C2 | N3 | C1 | H5 | 14.3° | 149.9° |
| N7 | C6 | N3 | C1 | 27.1° | 0.1° |
| C6 | N7 | C5 | H6 | 179.5° | 180.0° |
| C6 | N3 | C1 | C | 105.4° | 90.0° |
| C6 | N3 | C1 | H4 | 14.8° | 150.0° |
| C6 | N3 | C1 | H5 | 134.5° | 30.1° |
| N3 | C1 | C | N2 | 87.8° | 180.0° |
| N3 | C1 | C | H4 | 120.2° | 120.0° |
| N3 | C1 | C | H5 | 120.2° | 120.1° |
| N3 | C1 | C | H2 | 32.6° | 60.0° |
| N3 | C1 | C | H3 | 151.8° | 60.0° |
| N3 | C1 | H4 | H5 | 119.5° | 120.0° |
| N2 | C | C1 | H2 | 120.4° | 119.9° |
| N2 | C | C1 | H3 | 120.4° | 120.0° |
| N2 | C | H2 | H3 | 118.9° | 120.1° |
| N2 | C | C1 | H4 | 32.3° | 60.0° |
| N2 | C | C1 | H5 | 152.0° | 60.0° |
| C1 | C | H2 | H3 | 118.8° | 120.0° |
| C | C1 | H4 | H5 | 119.4° | 120.0° |
| H2 | C | C1 | H4 | 152.7° | 59.9° |
| H2 | C | C1 | H5 | 87.6° | 179.9° |
| H3 | C | C1 | H4 | 88.0° | 180.0° |
| H3 | C | C1 | H5 | 31.6° | 60.1° |
