5MI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | CAJ | sing | 1.51Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.33Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ3 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.5° |
| C6 | C5 | CAJ | 119.6° | 119.7° |
| C5 | C6 | C7 | 120.0° | 120.6° |
| C5 | C6 | H6 | 120.0° | 119.7° |
| C4 | C5 | CAJ | 120.2° | 119.8° |
| C5 | C4 | C9 | 119.7° | 119.8° |
| C5 | C4 | H4 | 120.2° | 120.1° |
| C5 | CAJ | HAJ1 | 109.5° | 109.5° |
| C5 | CAJ | HAJ2 | 109.5° | 109.5° |
| C5 | CAJ | HAJ3 | 109.5° | 109.5° |
| C6 | C7 | C8 | 119.9° | 119.8° |
| C7 | C6 | H6 | 120.0° | 119.7° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C7 | C8 | N1 | 132.6° | 133.5° |
| C7 | C8 | C9 | 120.2° | 119.4° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| N1 | C8 | C9 | 107.2° | 107.1° |
| C8 | N1 | C2 | 108.4° | 109.8° |
| C8 | N1 | H1 | 125.8° | 125.1° |
| C8 | C9 | C4 | 120.1° | 119.9° |
| C8 | C9 | C3 | 106.8° | 106.1° |
| N1 | C2 | C3 | 108.7° | 110.0° |
| C2 | N1 | H1 | 125.8° | 125.1° |
| N1 | C2 | H2 | 125.6° | 125.0° |
| C4 | C9 | C3 | 133.1° | 134.0° |
| C9 | C4 | H4 | 120.1° | 120.1° |
| C9 | C3 | C2 | 108.8° | 106.9° |
| C9 | C3 | H3 | 125.6° | 126.5° |
| C3 | C2 | H2 | 125.6° | 125.0° |
| C2 | C3 | H3 | 125.6° | 126.5° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ3 | 109.5° | 109.5° |
| HAJ2 | CAJ | HAJ3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | CAJ | 179.7° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | C9 | 0.6° | 0.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C6 | C5 | CAJ | HAJ1 | 89.8° | 90.0° |
| C6 | C5 | CAJ | HAJ2 | 150.1° | 150.0° |
| C6 | C5 | CAJ | HAJ3 | 30.2° | 30.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C9 | C8 | 0.4° | 0.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C5 | C4 | C9 | C3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C4 | C5 | CAJ | HAJ1 | 89.9° | 90.3° |
| C4 | C5 | CAJ | HAJ2 | 30.2° | 29.8° |
| C4 | C5 | CAJ | HAJ3 | 150.1° | 149.7° |
| CAJ | C5 | C6 | C7 | 179.8° | 179.7° |
| CAJ | C5 | C4 | C9 | 179.7° | 179.7° |
| CAJ | C5 | C6 | H6 | 0.2° | 0.3° |
| CAJ | C5 | C4 | H4 | 0.3° | 0.2° |
| C5 | CAJ | HAJ1 | HAJ2 | 120.0° | 120.0° |
| C5 | CAJ | HAJ1 | HAJ3 | 120.0° | 120.0° |
| C5 | CAJ | HAJ2 | HAJ3 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C8 | N1 | C9 | 180.0° | 180.0° |
| C7 | C8 | N1 | C2 | 179.8° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.0° |
| C7 | C8 | C9 | C3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 179.9° |
| C7 | C8 | N1 | H1 | 0.3° | 0.0° |
| C8 | N1 | C2 | H1 | 180.0° | 180.0° |
| N1 | C8 | C9 | C4 | 179.9° | 180.0° |
| N1 | C8 | C9 | C3 | 0.0° | 0.0° |
| C8 | N1 | C2 | C3 | 0.5° | 0.0° |
| N1 | C8 | C7 | H7 | 0.1° | 0.1° |
| C8 | N1 | C2 | H2 | 179.5° | 180.0° |
| C9 | C8 | N1 | C2 | 0.3° | 0.0° |
| C8 | C9 | C4 | C3 | 180.0° | 180.0° |
| C8 | C9 | C3 | C2 | 0.3° | 0.0° |
| C8 | C9 | C4 | H4 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C9 | C8 | N1 | H1 | 179.7° | 180.0° |
| C8 | C9 | C3 | H3 | 179.7° | 180.0° |
| N1 | C2 | C3 | C9 | 0.5° | 0.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C4 | C9 | C3 | C2 | 179.6° | 180.0° |
| C4 | C9 | C3 | H3 | 0.4° | 0.0° |
| C9 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C9 | C4 | H4 | 0.4° | 0.0° |
| C9 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C2 | N1 | H1 | 179.5° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| HAJ1 | CAJ | HAJ2 | HAJ3 | 120.0° | 120.0° |
| H1 | N1 | C2 | H2 | 0.5° | 0.1° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
