MPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.01Å | |
| C8 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.2° | 120.8° |
| C2 | N1 | C9 | 109.0° | 108.4° |
| N1 | C2 | C3 | 121.1° | 120.5° |
| N1 | C2 | N7 | 106.3° | 108.0° |
| C6 | N1 | C9 | 129.7° | 130.7° |
| N1 | C6 | C5 | 119.0° | 121.2° |
| N1 | C6 | H6 | 116.3° | 119.4° |
| N1 | C9 | C8 | 106.9° | 108.7° |
| N1 | C9 | H9 | 121.9° | 125.7° |
| C3 | C2 | N7 | 132.5° | 131.5° |
| C2 | C3 | C4 | 117.5° | 119.1° |
| C2 | C3 | H3 | 120.1° | 120.4° |
| C2 | N7 | C8 | 109.8° | 107.1° |
| C2 | N7 | HN7 | 124.6° | 126.4° |
| C4 | C3 | H3 | 122.4° | 120.4° |
| C3 | C4 | C5 | 120.8° | 118.6° |
| C3 | C4 | H4 | 119.7° | 120.7° |
| C5 | C4 | H4 | 119.5° | 120.7° |
| C4 | C5 | C6 | 120.3° | 119.7° |
| C4 | C5 | H5 | 120.5° | 120.1° |
| C6 | C5 | H5 | 119.1° | 120.1° |
| C5 | C6 | H6 | 124.7° | 119.4° |
| C8 | N7 | HN7 | 125.7° | 126.5° |
| N7 | C8 | C9 | 108.0° | 107.7° |
| N7 | C8 | H8 | 122.0° | 126.1° |
| C9 | C8 | H8 | 130.0° | 126.2° |
| C8 | C9 | H9 | 131.2° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C9 | 180.0° | 179.8° |
| N1 | C2 | C3 | N7 | 179.9° | 179.1° |
| N1 | C2 | C3 | C4 | 0.1° | 0.5° |
| N1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | N1 | C6 | C5 | 0.0° | 0.2° |
| C2 | N1 | C6 | H6 | 179.9° | 179.7° |
| N1 | C2 | N7 | C8 | 0.1° | 0.4° |
| N1 | C2 | N7 | HN7 | 180.0° | 179.9° |
| C2 | N1 | C9 | C8 | 0.1° | 0.3° |
| C2 | N1 | C9 | H9 | 179.9° | 179.8° |
| C6 | N1 | C2 | C3 | 0.0° | 0.5° |
| C6 | N1 | C2 | N7 | 180.0° | 179.8° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H6 | 179.9° | 179.9° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | N1 | C9 | C8 | 179.9° | 180.0° |
| C6 | N1 | C9 | H9 | 0.1° | 0.0° |
| C9 | N1 | C2 | C3 | 179.9° | 179.7° |
| C9 | N1 | C2 | N7 | 0.0° | 0.4° |
| C9 | N1 | C6 | C5 | 179.9° | 180.0° |
| C9 | N1 | C6 | H6 | 0.1° | 0.1° |
| N1 | C9 | C8 | N7 | 0.1° | 0.0° |
| N1 | C9 | C8 | H9 | 179.9° | 180.0° |
| N1 | C9 | C8 | H8 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | N7 | C8 | 179.9° | 179.5° |
| C3 | C2 | N7 | HN7 | 0.1° | 0.7° |
| N7 | C2 | C3 | C4 | 179.9° | 179.6° |
| N7 | C2 | C3 | H3 | 0.1° | 0.7° |
| C2 | N7 | C8 | HN7 | 180.0° | 179.7° |
| C2 | N7 | C8 | C9 | 0.1° | 0.2° |
| C2 | N7 | C8 | H8 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| N7 | C8 | C9 | H8 | 179.8° | 180.0° |
| N7 | C8 | C9 | H9 | 179.9° | 180.0° |
| HN7 | N7 | C8 | C9 | 179.9° | 180.0° |
| HN7 | N7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
