HPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.41Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.25Å | |
| N7 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 126.6° | 120.3° |
| C2 | N1 | HN1 | 114.9° | 119.8° |
| N1 | C2 | N3 | 121.8° | 122.3° |
| N1 | C2 | H2 | 120.3° | 118.9° |
| C6 | N1 | HN1 | 118.5° | 119.9° |
| N1 | C6 | C5 | 111.4° | 118.3° |
| N1 | C6 | O6 | 122.1° | 120.8° |
| N3 | C2 | H2 | 117.9° | 118.8° |
| C2 | N3 | C4 | 112.9° | 121.1° |
| N3 | C4 | C5 | 127.7° | 119.2° |
| N3 | C4 | N9 | 125.3° | 133.9° |
| C5 | C4 | N9 | 106.9° | 106.9° |
| C4 | C5 | C6 | 119.6° | 118.9° |
| C4 | C5 | N7 | 110.6° | 106.3° |
| C4 | N9 | C8 | 106.0° | 109.8° |
| C6 | C5 | N7 | 129.9° | 134.8° |
| C5 | C6 | O6 | 126.5° | 120.9° |
| C5 | N7 | C8 | 105.6° | 107.1° |
| C5 | N7 | HN7 | 127.1° | 126.5° |
| C8 | N7 | HN7 | 127.3° | 126.4° |
| N7 | C8 | N9 | 110.9° | 109.9° |
| N7 | C8 | H8 | 124.4° | 125.0° |
| N9 | C8 | H8 | 124.7° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.2° |
| C2 | N1 | C6 | O6 | 179.2° | 179.9° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.5° |
| N1 | C6 | C5 | O6 | 179.3° | 179.8° |
| N1 | C6 | C5 | N7 | 179.5° | 179.6° |
| HN1 | N1 | C2 | N3 | 179.8° | 180.0° |
| HN1 | N1 | C2 | H2 | 0.3° | 0.0° |
| HN1 | N1 | C6 | C5 | 179.9° | 179.8° |
| HN1 | N1 | C6 | O6 | 0.8° | 0.1° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| H2 | C2 | N3 | C4 | 179.8° | 180.0° |
| N3 | C4 | C5 | N9 | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.1° | 0.5° |
| N3 | C4 | C5 | N7 | 179.6° | 179.8° |
| N3 | C4 | N9 | C8 | 179.5° | 180.0° |
| C4 | C5 | C6 | N7 | 179.5° | 179.2° |
| C4 | C5 | C6 | O6 | 179.2° | 179.7° |
| C4 | C5 | N7 | C8 | 0.2° | 0.3° |
| C4 | C5 | N7 | HN7 | 179.8° | 179.9° |
| C5 | C4 | N9 | C8 | 0.5° | 0.2° |
| N9 | C4 | C5 | C6 | 179.9° | 179.7° |
| N9 | C4 | C5 | N7 | 0.5° | 0.3° |
| C4 | N9 | C8 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | H8 | 179.7° | 179.9° |
| C6 | C5 | N7 | C8 | 179.8° | 179.6° |
| C6 | C5 | N7 | HN7 | 0.2° | 0.6° |
| N7 | C5 | C6 | O6 | 1.2° | 0.6° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.8° |
| C5 | N7 | C8 | N9 | 0.1° | 0.2° |
| C5 | N7 | C8 | H8 | 179.9° | 179.8° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| HN7 | N7 | C8 | N9 | 179.9° | 180.0° |
| HN7 | N7 | C8 | H8 | 0.1° | 0.1° |
