DDP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N7 | sing | 1.41Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | H71 | sing | 0.97Å | 1.02Å | |
| N7 | H72 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | O9 | sing | 1.36Å | 1.39Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.40Å | |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | H21 | sing | 0.97Å | 1.02Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.20Å | |
| O6 | H61 | sing | 0.97Å | 0.95Å | |
| O9 | H91 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C5 | C4 | 123.2° | 120.9° |
| N7 | C5 | C6 | 118.6° | 120.9° |
| C5 | N7 | H71 | 123.2° | 120.0° |
| C5 | N7 | H72 | 107.4° | 120.0° |
| C4 | C5 | C6 | 118.2° | 118.3° |
| C5 | C4 | N3 | 119.5° | 119.1° |
| C5 | C4 | O9 | 120.8° | 120.4° |
| C5 | C6 | N1 | 119.3° | 119.1° |
| C5 | C6 | O6 | 123.6° | 120.4° |
| H71 | N7 | H72 | 107.3° | 120.0° |
| N3 | C4 | O9 | 119.7° | 120.4° |
| C4 | N3 | C2 | 121.6° | 120.8° |
| C4 | O9 | H91 | 120.8° | 106.8° |
| N3 | C2 | N2 | 120.0° | 119.1° |
| N3 | C2 | N1 | 119.6° | 121.8° |
| N2 | C2 | N1 | 120.4° | 119.1° |
| C2 | N2 | H21 | 120.0° | 120.0° |
| C2 | N2 | H22 | 108.4° | 120.0° |
| C2 | N1 | C6 | 121.8° | 120.8° |
| H21 | N2 | H22 | 108.5° | 120.0° |
| N1 | C6 | O6 | 117.1° | 120.4° |
| C6 | O6 | H61 | 123.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C5 | C4 | C6 | 180.0° | 179.9° |
| C5 | N7 | H71 | H72 | 125.3° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| N7 | C5 | C4 | O9 | 0.1° | 0.0° |
| N7 | C5 | C6 | N1 | 179.8° | 179.7° |
| N7 | C5 | C6 | O6 | 0.0° | 0.0° |
| C4 | C5 | N7 | H71 | 179.9° | 180.0° |
| C4 | C5 | N7 | H72 | 54.7° | 0.1° |
| C5 | C4 | N3 | O9 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.3° |
| C4 | C5 | C6 | O6 | 179.9° | 180.0° |
| C5 | C4 | O9 | H91 | 180.0° | 89.9° |
| C6 | C5 | N7 | H71 | 0.1° | 0.0° |
| C6 | C5 | N7 | H72 | 125.3° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | O9 | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.6° |
| C5 | C6 | N1 | O6 | 179.8° | 179.7° |
| C5 | C6 | O6 | H61 | 179.9° | 89.9° |
| C4 | N3 | C2 | N2 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.0° | 0.2° |
| N3 | C4 | O9 | H91 | 0.0° | 90.1° |
| O9 | C4 | N3 | C2 | 180.0° | 179.9° |
| N3 | C2 | N2 | N1 | 179.9° | 179.8° |
| N3 | C2 | N2 | H21 | 180.0° | 179.9° |
| N3 | C2 | N2 | H22 | 54.7° | 0.3° |
| N3 | C2 | N1 | C6 | 0.0° | 0.5° |
| C2 | N2 | H21 | H22 | 125.3° | 179.7° |
| N2 | C2 | N1 | C6 | 180.0° | 179.7° |
| N1 | C2 | N2 | H21 | 0.0° | 0.2° |
| N1 | C2 | N2 | H22 | 125.4° | 179.5° |
| C2 | N1 | C6 | O6 | 179.9° | 179.7° |
| N1 | C6 | O6 | H61 | 0.2° | 89.8° |
