MIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAF | sing | 1.51Å | 1.53Å | |
| NAB | CAG | sing | 1.38Å | 1.32Å | |
| CAC | CAF | sing | 1.41Å | 1.35Å | Aromatic |
| CAC | CAG | doub | 1.37Å | 1.33Å | Aromatic |
| NAD | OAE | sing | 1.21Å | 1.40Å | Aromatic |
| NAD | CAF | doub | 1.30Å | 1.33Å | Aromatic |
| OAE | CAG | sing | 1.34Å | 1.36Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAF | CAC | 127.0° | 126.7° |
| CAA | CAF | NAD | 121.0° | 126.8° |
| CAF | CAA | HAA | 109.5° | 109.5° |
| CAF | CAA | HAAA | 109.5° | 109.4° |
| CAF | CAA | HAAB | 109.5° | 109.5° |
| NAB | CAG | CAC | 128.8° | 126.9° |
| NAB | CAG | OAE | 122.1° | 126.8° |
| CAG | NAB | HNAB | 109.5° | 119.9° |
| CAG | NAB | HNAA | 109.5° | 120.0° |
| CAF | CAC | CAG | 106.6° | 103.9° |
| CAC | CAF | NAD | 112.0° | 106.5° |
| CAF | CAC | HAC | 126.7° | 128.1° |
| CAC | CAG | OAE | 109.0° | 106.2° |
| CAG | CAC | HAC | 126.7° | 128.0° |
| OAE | NAD | CAF | 104.8° | 111.9° |
| NAD | OAE | CAG | 107.7° | 111.4° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| HNAB | NAB | HNAA | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAF | CAC | NAD | 179.6° | 180.0° |
| CAA | CAF | CAC | CAG | 179.3° | 180.0° |
| CAA | CAF | NAD | OAE | 180.0° | 180.0° |
| CAF | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAF | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAF | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAA | CAF | CAC | HAC | 0.7° | 0.3° |
| NAB | CAG | CAC | CAF | 179.4° | 180.0° |
| NAB | CAG | CAC | OAE | 178.5° | 180.0° |
| NAB | CAG | OAE | NAD | 179.8° | 180.0° |
| CAG | NAB | HNAB | HNAA | 120.0° | 180.0° |
| NAB | CAG | CAC | HAC | 0.6° | 0.3° |
| CAF | CAC | CAG | HAC | 180.0° | 179.7° |
| CAC | CAF | NAD | OAE | 0.3° | 0.0° |
| CAF | CAC | CAG | OAE | 0.9° | 0.0° |
| CAC | CAF | CAA | HAA | 179.6° | 90.0° |
| CAC | CAF | CAA | HAAA | 60.4° | 150.0° |
| CAC | CAF | CAA | HAAB | 59.6° | 30.1° |
| CAC | CAG | OAE | NAD | 1.1° | 0.0° |
| CAG | CAC | CAF | NAD | 0.4° | 0.0° |
| CAC | CAG | NAB | HNAB | 178.4° | 0.0° |
| CAC | CAG | NAB | HNAA | 61.7° | 180.0° |
| CAF | NAD | OAE | CAG | 0.9° | 0.0° |
| NAD | CAF | CAA | HAA | 0.0° | 90.0° |
| NAD | CAF | CAA | HAAA | 120.0° | 30.0° |
| NAD | CAF | CAA | HAAB | 120.0° | 149.9° |
| NAD | CAF | CAC | HAC | 179.6° | 179.7° |
| OAE | CAG | NAB | HNAB | 0.0° | 180.0° |
| OAE | CAG | NAB | HNAA | 120.0° | 0.0° |
| OAE | CAG | CAC | HAC | 179.1° | 179.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
