PM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | S6 | sing | 1.76Å | 1.76Å | |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| S6 | HS6 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 108.4° | 107.4° |
| N9 | C4 | N3 | 133.5° | 134.9° |
| N9 | C4 | C5 | 106.8° | 106.0° |
| C4 | N9 | HN9 | 125.8° | 126.2° |
| N9 | C8 | N7 | 109.1° | 110.0° |
| C8 | N9 | HN9 | 125.8° | 126.4° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| N3 | C4 | C5 | 119.6° | 119.1° |
| C4 | N3 | C2 | 120.1° | 120.7° |
| C4 | C5 | C6 | 119.0° | 118.2° |
| C4 | C5 | N7 | 107.8° | 107.1° |
| N3 | C2 | N1 | 121.7° | 122.5° |
| N3 | C2 | H2 | 119.1° | 118.7° |
| C2 | N1 | C6 | 120.9° | 121.2° |
| N1 | C2 | H2 | 119.1° | 118.8° |
| N1 | C6 | C5 | 118.7° | 118.5° |
| N1 | C6 | S6 | 121.3° | 120.8° |
| C5 | C6 | S6 | 120.0° | 120.8° |
| C6 | C5 | N7 | 133.2° | 134.7° |
| C6 | S6 | HS6 | 109.5° | 100.0° |
| C5 | N7 | C8 | 107.8° | 109.5° |
| N7 | C8 | H8 | 125.4° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N9 | C8 | HN9 | 180.0° | 179.8° |
| N9 | C4 | N3 | C5 | 179.7° | 180.0° |
| N9 | C4 | N3 | C2 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.0° |
| N9 | C8 | N7 | C5 | 0.1° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.1° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | N9 | HN9 | 0.2° | 0.2° |
| C4 | N3 | C2 | H2 | 179.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | N1 | 0.4° | 0.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | S6 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.9° | 179.8° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.4° | 0.1° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | S6 | 179.7° | 180.0° |
| N1 | C6 | C5 | S6 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 179.8° | 180.0° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C6 | S6 | HS6 | 102.0° | 90.0° |
| C6 | C5 | N7 | C8 | 180.0° | 180.0° |
| C5 | C6 | S6 | HS6 | 78.2° | 90.0° |
| S6 | C6 | C5 | N7 | 0.0° | 0.0° |
| C5 | N7 | C8 | H8 | 179.9° | 180.0° |
| N7 | C8 | N9 | HN9 | 180.0° | 179.8° |
| HN9 | N9 | C8 | H8 | 0.0° | 0.2° |
