A1DBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.46Å | 1.45Å | |
| C5 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | N4 | doub | 1.31Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | N7 | sing | 1.48Å | 1.45Å | |
| O8 | N7 | doub | 1.22Å | 1.17Å | |
| N7 | O9 | sing | 1.22Å | 1.17Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 125.9° | 126.4° |
| C6 | N1 | C2 | 126.3° | 126.4° |
| N1 | C6 | H62 | 109.5° | 109.5° |
| N1 | C6 | H63 | 109.5° | 109.5° |
| N1 | C6 | H61 | 109.5° | 109.4° |
| N1 | C5 | N4 | 108.1° | 108.7° |
| C5 | N1 | C2 | 107.8° | 107.2° |
| N1 | C5 | H5 | 125.9° | 125.6° |
| C5 | N4 | C3 | 108.0° | 109.2° |
| N4 | C5 | H5 | 125.9° | 125.7° |
| N1 | C2 | C3 | 108.0° | 106.8° |
| N1 | C2 | H1 | 126.0° | 126.6° |
| N4 | C3 | C2 | 108.1° | 108.0° |
| N4 | C3 | N7 | 126.1° | 126.0° |
| C2 | C3 | N7 | 125.8° | 125.9° |
| C3 | C2 | H1 | 126.0° | 126.6° |
| C3 | N7 | O8 | 120.0° | 120.0° |
| C3 | N7 | O9 | 119.9° | 120.0° |
| O8 | N7 | O9 | 120.1° | 120.0° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H63 | C6 | H61 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C5 | C2 | 179.8° | 179.7° |
| C6 | N1 | C5 | N4 | 180.0° | 179.7° |
| C6 | N1 | C2 | C3 | 179.9° | 179.7° |
| C6 | N1 | C2 | H1 | 0.1° | 0.3° |
| C6 | N1 | C5 | H5 | 0.0° | 0.3° |
| N1 | C6 | H62 | H63 | 120.0° | 120.0° |
| N1 | C6 | H62 | H61 | 120.0° | 120.0° |
| N1 | C6 | H63 | H61 | 120.0° | 119.9° |
| N1 | C5 | N4 | H5 | 180.0° | 180.0° |
| N1 | C5 | N4 | C3 | 0.1° | 0.0° |
| C5 | N1 | C2 | C3 | 0.1° | 0.0° |
| C5 | N1 | C2 | H1 | 179.9° | 180.0° |
| C5 | N1 | C6 | H62 | 180.0° | 90.3° |
| C5 | N1 | C6 | H63 | 60.0° | 29.7° |
| C5 | N1 | C6 | H61 | 60.0° | 149.6° |
| N4 | C5 | N1 | C2 | 0.1° | 0.0° |
| C5 | N4 | C3 | C2 | 0.1° | 0.0° |
| C5 | N4 | C3 | N7 | 179.9° | 180.0° |
| N1 | C2 | C3 | N4 | 0.0° | 0.0° |
| N1 | C2 | C3 | H1 | 180.0° | 179.9° |
| N1 | C2 | C3 | N7 | 180.0° | 179.9° |
| C2 | N1 | C5 | H5 | 179.8° | 180.0° |
| C2 | N1 | C6 | H62 | 0.2° | 90.0° |
| C2 | N1 | C6 | H63 | 119.8° | 150.0° |
| C2 | N1 | C6 | H61 | 120.2° | 30.0° |
| N4 | C3 | C2 | N7 | 180.0° | 180.0° |
| N4 | C3 | N7 | O8 | 57.2° | 0.1° |
| N4 | C3 | N7 | O9 | 122.8° | 180.0° |
| N4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | N4 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | N7 | O8 | 122.8° | 180.0° |
| C2 | C3 | N7 | O9 | 57.2° | 0.1° |
| C3 | N7 | O8 | O9 | 180.0° | 179.9° |
| N7 | C3 | C2 | H1 | 0.0° | 0.0° |
| H62 | C6 | H63 | H61 | 120.0° | 120.1° |
