M3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAG | sing | 1.51Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | CAF | sing | 1.39Å | 1.34Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| CAC | CAG | doub | 1.35Å | 1.34Å | Aromatic |
| CAC | CAF | sing | 1.42Å | 1.35Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAF | NAD | doub | 1.31Å | 1.32Å | Aromatic |
| OAE | NAD | sing | 1.21Å | 1.42Å | Aromatic |
| CAG | OAE | sing | 1.34Å | 1.35Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAA | HAA | 109.5° | 109.4° |
| CAG | CAA | HAAA | 109.5° | 109.5° |
| CAG | CAA | HAAB | 109.4° | 109.4° |
| CAA | CAG | CAC | 128.4° | 126.7° |
| CAA | CAG | OAE | 122.3° | 126.6° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAF | NAB | HNAB | 109.5° | 120.0° |
| CAF | NAB | HNAA | 109.5° | 120.0° |
| NAB | CAF | CAC | 125.1° | 126.9° |
| NAB | CAF | NAD | 122.6° | 126.9° |
| HNAB | NAB | HNAA | 109.4° | 119.9° |
| CAG | CAC | CAF | 106.3° | 104.0° |
| CAG | CAC | HAC | 126.8° | 128.0° |
| CAC | CAG | OAE | 109.3° | 106.6° |
| CAF | CAC | HAC | 126.8° | 128.0° |
| CAC | CAF | NAD | 112.4° | 106.2° |
| CAF | NAD | OAE | 104.1° | 111.4° |
| NAD | OAE | CAG | 107.8° | 111.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAG | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAG | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAG | CAC | OAE | 179.3° | 180.0° |
| CAA | CAG | CAC | CAF | 179.9° | 180.0° |
| CAA | CAG | CAC | HAC | 0.1° | 0.3° |
| CAA | CAG | OAE | NAD | 178.8° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAA | CAA | CAG | CAC | 179.3° | 90.0° |
| HAA | CAA | CAG | OAE | 0.0° | 90.0° |
| HAAA | CAA | CAG | CAC | 59.3° | 150.0° |
| HAAA | CAA | CAG | OAE | 120.0° | 30.0° |
| HAAB | CAA | CAG | CAC | 60.8° | 30.0° |
| HAAB | CAA | CAG | OAE | 120.0° | 150.0° |
| CAF | NAB | HNAB | HNAA | 120.0° | 179.9° |
| NAB | CAF | CAC | CAG | 179.3° | 180.0° |
| NAB | CAF | CAC | NAD | 179.0° | 180.0° |
| NAB | CAF | CAC | HAC | 0.7° | 0.3° |
| NAB | CAF | NAD | OAE | 178.9° | 180.0° |
| HNAB | NAB | CAF | CAC | 179.0° | 0.1° |
| HNAB | NAB | CAF | NAD | 0.0° | 179.9° |
| HNAA | NAB | CAF | CAC | 61.1° | 180.0° |
| HNAA | NAB | CAF | NAD | 120.0° | 0.0° |
| CAG | CAC | CAF | HAC | 180.0° | 179.7° |
| CAG | CAC | CAF | NAD | 1.7° | 0.0° |
| CAC | CAG | OAE | NAD | 0.6° | 0.0° |
| CAC | CAF | NAD | OAE | 2.0° | 0.0° |
| CAF | CAC | CAG | OAE | 0.6° | 0.0° |
| HAC | CAC | CAF | NAD | 178.3° | 179.7° |
| HAC | CAC | CAG | OAE | 179.4° | 179.7° |
| CAF | NAD | OAE | CAG | 1.6° | 0.0° |
