M4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | sing | 1.51Å | 1.52Å | |
| NAB | CAJ | sing | 1.39Å | 1.37Å | |
| CAC | CAD | doub | 1.39Å | 1.32Å | Aromatic |
| CAC | CAE | sing | 1.36Å | 1.41Å | Aromatic |
| CAD | CAF | sing | 1.36Å | 1.35Å | Aromatic |
| CAE | CAK | doub | 1.41Å | 1.36Å | Aromatic |
| CAF | CAL | doub | 1.40Å | 1.41Å | Aromatic |
| CAG | CAI | sing | 1.39Å | 1.41Å | Aromatic |
| CAG | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| NAH | CAI | doub | 1.31Å | 1.40Å | Aromatic |
| NAH | CAK | sing | 1.34Å | 1.38Å | Aromatic |
| CAJ | CAL | sing | 1.42Å | 1.45Å | Aromatic |
| CAK | CAL | sing | 1.42Å | 1.38Å | 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 | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAI | CAG | 117.8° | 119.0° |
| CAA | CAI | NAH | 121.7° | 119.1° |
| CAI | CAA | HAA | 109.5° | 109.4° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.4° | 109.5° |
| NAB | CAJ | CAG | 117.5° | 121.1° |
| NAB | CAJ | CAL | 121.9° | 121.0° |
| CAJ | NAB | HNAB | 109.5° | 120.0° |
| CAJ | NAB | HNAA | 109.4° | 120.0° |
| CAD | CAC | CAE | 121.4° | 121.0° |
| CAC | CAD | CAF | 118.9° | 120.8° |
| CAD | CAC | HAC | 119.3° | 119.5° |
| CAC | CAD | HAD | 120.5° | 119.6° |
| CAC | CAE | CAK | 119.5° | 119.7° |
| CAE | CAC | HAC | 119.3° | 119.5° |
| CAC | CAE | HAE | 120.2° | 120.2° |
| CAD | CAF | CAL | 122.1° | 119.6° |
| CAF | CAD | HAD | 120.6° | 119.6° |
| CAD | CAF | HAF | 119.0° | 120.2° |
| CAE | CAK | NAH | 121.3° | 120.9° |
| CAE | CAK | CAL | 119.8° | 119.1° |
| CAK | CAE | HAE | 120.2° | 120.1° |
| CAF | CAL | CAJ | 121.7° | 121.4° |
| CAF | CAL | CAK | 117.3° | 119.7° |
| CAL | CAF | HAF | 119.0° | 120.2° |
| CAI | CAG | CAJ | 117.5° | 119.7° |
| CAG | CAI | NAH | 120.5° | 121.9° |
| CAI | CAG | HAG | 121.2° | 120.2° |
| CAG | CAJ | CAL | 120.5° | 117.9° |
| CAJ | CAG | HAG | 121.3° | 120.1° |
| CAI | NAH | CAK | 122.5° | 121.7° |
| NAH | CAK | CAL | 117.9° | 120.0° |
| CAJ | CAL | CAK | 120.8° | 118.9° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAI | CAG | NAH | 177.0° | 180.0° |
| CAA | CAI | CAG | CAJ | 179.8° | 180.0° |
| CAA | CAI | NAH | CAK | 177.5° | 180.0° |
| CAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAI | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAI | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAI | CAG | HAG | 0.2° | 0.0° |
| NAB | CAJ | CAL | CAF | 0.7° | 0.0° |
| NAB | CAJ | CAG | CAI | 179.9° | 180.0° |
| NAB | CAJ | CAG | CAL | 179.4° | 180.0° |
| NAB | CAJ | CAL | CAK | 175.8° | 180.0° |
| CAJ | NAB | HNAB | HNAA | 120.0° | 180.0° |
| NAB | CAJ | CAG | HAG | 0.2° | 0.0° |
| CAD | CAC | CAE | HAC | 180.0° | 179.6° |
| CAC | CAD | CAF | HAD | 180.0° | 179.8° |
| CAD | CAC | CAE | CAK | 1.6° | 0.0° |
| CAC | CAD | CAF | CAL | 5.9° | 0.1° |
| CAD | CAC | CAE | HAE | 178.4° | 180.0° |
| CAC | CAD | CAF | HAF | 174.2° | 180.0° |
| CAE | CAC | CAD | CAF | 0.8° | 0.1° |
| CAC | CAE | CAK | HAE | 180.0° | 180.0° |
| CAC | CAE | CAK | NAH | 172.6° | 180.0° |
| CAC | CAE | CAK | CAL | 4.2° | 0.0° |
| CAE | CAC | CAD | HAD | 179.2° | 179.9° |
| CAD | CAF | CAL | HAF | 180.0° | 180.0° |
| CAD | CAF | CAL | CAJ | 173.4° | 180.0° |
| CAD | CAF | CAL | CAK | 11.4° | 0.0° |
| CAF | CAD | CAC | HAC | 179.2° | 179.7° |
| CAE | CAK | CAL | CAF | 10.3° | 0.0° |
| CAE | CAK | NAH | CAI | 172.3° | 180.0° |
| CAE | CAK | NAH | CAL | 168.6° | 180.0° |
| CAE | CAK | CAL | CAJ | 174.5° | 180.0° |
| CAK | CAE | CAC | HAC | 178.4° | 179.7° |
| CAF | CAL | CAJ | CAG | 178.6° | 180.0° |
| CAF | CAL | CAK | NAH | 179.1° | 180.0° |
| CAF | CAL | CAJ | CAK | 175.0° | 180.0° |
| CAL | CAF | CAD | HAD | 174.1° | 179.9° |
| CAI | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAG | CAI | NAH | CAK | 0.7° | 0.0° |
| CAI | CAG | CAJ | CAL | 0.8° | 0.0° |
| CAG | CAI | CAA | HAA | 176.9° | 90.0° |
| CAG | CAI | CAA | HAAA | 56.9° | 150.0° |
| CAG | CAI | CAA | HAAB | 63.1° | 30.0° |
| CAJ | CAG | CAI | NAH | 2.8° | 0.0° |
| CAG | CAJ | CAL | CAK | 3.6° | 0.0° |
| CAG | CAJ | NAB | HNAB | 180.0° | 0.0° |
| CAG | CAJ | NAB | HNAA | 60.0° | 180.0° |
| CAI | NAH | CAK | CAL | 3.6° | 0.0° |
| NAH | CAI | CAA | HAA | 0.0° | 90.0° |
| NAH | CAI | CAA | HAAA | 120.0° | 30.0° |
| NAH | CAI | CAA | HAAB | 120.0° | 150.0° |
| NAH | CAI | CAG | HAG | 177.2° | 180.0° |
| NAH | CAK | CAL | CAJ | 5.7° | 0.0° |
| NAH | CAK | CAE | HAE | 7.4° | 0.0° |
| CAL | CAJ | NAB | HNAB | 0.6° | 180.0° |
| CAL | CAJ | NAB | HNAA | 120.6° | 0.0° |
| CAJ | CAL | CAF | HAF | 6.6° | 0.0° |
| CAL | CAJ | CAG | HAG | 179.2° | 180.0° |
| CAL | CAK | CAE | HAE | 175.8° | 180.0° |
| CAK | CAL | CAF | HAF | 168.6° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAC | CAC | CAD | HAD | 0.8° | 0.4° |
| HAC | CAC | CAE | HAE | 1.6° | 0.3° |
| HAD | CAD | CAF | HAF | 5.8° | 0.1° |
