6MP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C4 | sing | 1.35Å | 1.37Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | doub | 1.32Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C5 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.30Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N9 | C8 | 106.3° | 109.8° |
| N9 | C4 | N3 | 126.2° | 134.6° |
| N9 | C4 | C5 | 105.3° | 106.8° |
| N9 | C8 | N7 | 113.4° | 110.2° |
| N9 | C8 | H8 | 125.5° | 124.9° |
| N3 | C4 | C5 | 128.5° | 118.6° |
| C4 | N3 | C2 | 111.4° | 120.4° |
| C4 | C5 | C6 | 119.4° | 118.7° |
| C4 | C5 | N7 | 110.9° | 106.0° |
| N3 | C2 | N1 | 124.4° | 122.4° |
| N3 | C2 | H2 | 115.7° | 118.8° |
| N1 | C2 | H2 | 119.9° | 118.8° |
| C2 | N1 | C6 | 124.8° | 121.2° |
| N1 | C6 | C7 | 120.0° | 120.7° |
| N1 | C6 | C5 | 111.4° | 118.7° |
| C7 | C6 | C5 | 128.6° | 120.6° |
| C6 | C7 | H71 | 120.0° | 109.5° |
| C6 | C7 | H72 | 108.5° | 109.5° |
| C6 | C7 | H73 | 108.4° | 109.5° |
| C6 | C5 | N7 | 129.7° | 135.4° |
| H71 | C7 | H72 | 108.4° | 109.4° |
| H71 | C7 | H73 | 108.4° | 109.5° |
| H72 | C7 | H73 | 101.5° | 109.6° |
| C5 | N7 | C8 | 104.1° | 107.2° |
| C5 | N7 | HN7 | 130.3° | 126.4° |
| C8 | N7 | HN7 | 125.6° | 126.4° |
| N7 | C8 | H8 | 121.1° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C4 | N3 | C5 | 179.4° | 179.8° |
| N9 | C4 | N3 | C2 | 179.1° | 180.0° |
| N9 | C4 | C5 | C6 | 179.7° | 179.8° |
| N9 | C4 | C5 | N7 | 0.1° | 0.3° |
| C4 | N9 | C8 | N7 | 0.9° | 0.0° |
| C4 | N9 | C8 | H8 | 179.1° | 179.9° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| C8 | N9 | C4 | C5 | 0.6° | 0.2° |
| N9 | C8 | N7 | C5 | 0.8° | 0.2° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | HN7 | 179.1° | 180.0° |
| C4 | N3 | C2 | N1 | 1.2° | 0.0° |
| C4 | N3 | C2 | H2 | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.4° |
| N3 | C4 | C5 | N7 | 179.6° | 179.9° |
| C5 | C4 | N3 | C2 | 1.5° | 0.2° |
| C4 | C5 | C6 | N1 | 1.5° | 0.4° |
| C4 | C5 | C6 | C7 | 178.2° | 179.8° |
| C4 | C5 | C6 | N7 | 179.7° | 179.3° |
| C4 | C5 | N7 | C8 | 0.5° | 0.3° |
| C4 | C5 | N7 | HN7 | 179.5° | 179.9° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.5° | 0.0° |
| C2 | N1 | C6 | C7 | 177.9° | 180.0° |
| C2 | N1 | C6 | C5 | 1.8° | 0.2° |
| H2 | C2 | N1 | C6 | 179.5° | 180.0° |
| N1 | C6 | C7 | C5 | 179.7° | 179.8° |
| N1 | C6 | C7 | H71 | 180.0° | 90.0° |
| N1 | C6 | C7 | H72 | 54.7° | 150.1° |
| N1 | C6 | C7 | H73 | 54.7° | 30.0° |
| N1 | C6 | C5 | N7 | 178.8° | 179.7° |
| C6 | C7 | H71 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H73 | 125.3° | 120.0° |
| C6 | C7 | H72 | H73 | 114.1° | 120.0° |
| C7 | C6 | C5 | N7 | 1.5° | 0.5° |
| C5 | C6 | C7 | H71 | 0.3° | 90.2° |
| C5 | C6 | C7 | H72 | 125.6° | 29.8° |
| C5 | C6 | C7 | H73 | 124.9° | 149.8° |
| C6 | C5 | N7 | C8 | 179.8° | 179.6° |
| C6 | C5 | N7 | HN7 | 0.2° | 0.5° |
| H71 | C7 | H72 | H73 | 114.0° | 120.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.8° |
| C5 | N7 | C8 | H8 | 179.2° | 179.9° |
| HN7 | N7 | C8 | H8 | 0.8° | 0.1° |
