4ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.33Å | 1.34Å | |
| CAK | CAF | sing | 1.51Å | 1.53Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAJ | CAE | sing | 1.47Å | 1.34Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| OAC | CAJ | doub | 1.22Å | 1.21Å | |
| CAJ | OAH | sing | 1.35Å | 1.33Å | |
| OAH | CAK | sing | 1.45Å | 1.44Å | |
| CAK | CAG | sing | 1.53Å | 1.53Å | |
| CAK | CAA | sing | 1.53Å | 1.55Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAI | CAG | sing | 1.51Å | 1.50Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| OAD | CAI | doub | 1.21Å | 1.22Å | |
| CAI | OAB | sing | 1.34Å | 1.25Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | CAK | 107.8° | 106.9° |
| CAE | CAF | HAF | 126.1° | 126.6° |
| CAF | CAE | CAJ | 107.7° | 109.6° |
| CAF | CAE | HAE | 126.2° | 125.2° |
| CAK | CAF | HAF | 126.1° | 126.5° |
| CAF | CAK | OAH | 101.8° | 106.0° |
| CAF | CAK | CAG | 117.2° | 110.5° |
| CAF | CAK | CAA | 106.3° | 109.8° |
| CAJ | CAE | HAE | 126.2° | 125.2° |
| CAE | CAJ | OAC | 124.6° | 125.0° |
| CAE | CAJ | OAH | 114.6° | 109.9° |
| OAC | CAJ | OAH | 120.8° | 125.1° |
| CAJ | OAH | CAK | 107.3° | 107.6° |
| OAH | CAK | CAG | 107.5° | 110.1° |
| OAH | CAK | CAA | 114.5° | 110.2° |
| CAG | CAK | CAA | 109.7° | 110.2° |
| CAK | CAG | CAI | 106.7° | 109.5° |
| CAK | CAG | HAG | 110.4° | 109.5° |
| CAK | CAG | HAGA | 111.0° | 109.5° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.4° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| CAI | CAG | HAG | 110.4° | 109.5° |
| CAI | CAG | HAGA | 111.1° | 109.5° |
| CAG | CAI | OAD | 117.0° | 120.0° |
| CAG | CAI | OAB | 115.3° | 120.0° |
| HAG | CAG | HAGA | 107.3° | 109.5° |
| OAD | CAI | OAB | 127.6° | 120.0° |
| CAI | OAB | HOAB | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | CAK | HAF | 180.0° | 179.7° |
| CAF | CAE | CAJ | HAE | 180.0° | 179.9° |
| CAF | CAE | CAJ | OAC | 176.2° | 180.0° |
| CAF | CAE | CAJ | OAH | 2.3° | 0.0° |
| CAE | CAF | CAK | OAH | 9.0° | 0.4° |
| CAE | CAF | CAK | CAG | 125.9° | 118.9° |
| CAE | CAF | CAK | CAA | 111.1° | 119.4° |
| CAK | CAF | CAE | CAJ | 7.1° | 0.3° |
| CAK | CAF | CAE | HAE | 172.9° | 179.8° |
| CAF | CAK | OAH | CAJ | 7.5° | 0.4° |
| CAF | CAK | OAH | CAG | 123.7° | 119.5° |
| CAF | CAK | OAH | CAA | 114.2° | 118.7° |
| CAF | CAK | CAG | CAA | 121.2° | 121.5° |
| CAF | CAK | CAA | HAA | 88.9° | 177.1° |
| CAF | CAK | CAA | HAAA | 31.1° | 62.9° |
| CAF | CAK | CAA | HAAB | 151.1° | 57.1° |
| CAF | CAK | CAG | CAI | 36.4° | 178.2° |
| CAF | CAK | CAG | HAG | 83.6° | 58.3° |
| CAF | CAK | CAG | HAGA | 157.6° | 61.8° |
| HAF | CAF | CAE | CAJ | 172.9° | 179.9° |
| HAF | CAF | CAE | HAE | 7.1° | 0.1° |
| HAF | CAF | CAK | OAH | 171.0° | 179.9° |
| HAF | CAF | CAK | CAG | 54.1° | 60.7° |
| HAF | CAF | CAK | CAA | 68.9° | 61.0° |
| CAE | CAJ | OAC | OAH | 178.5° | 180.0° |
| CAE | CAJ | OAH | CAK | 3.9° | 0.2° |
| HAE | CAE | CAJ | OAC | 3.8° | 0.1° |
| HAE | CAE | CAJ | OAH | 177.6° | 180.0° |
| OAC | CAJ | OAH | CAK | 177.5° | 179.7° |
| CAJ | OAH | CAK | CAG | 131.2° | 119.1° |
| CAJ | OAH | CAK | CAA | 106.7° | 119.1° |
| OAH | CAK | CAG | CAA | 125.0° | 121.7° |
| OAH | CAK | CAA | HAA | 159.5° | 60.7° |
| OAH | CAK | CAA | HAAA | 80.5° | 179.3° |
| OAH | CAK | CAA | HAAB | 39.5° | 59.3° |
| OAH | CAK | CAG | CAI | 77.3° | 61.4° |
| OAH | CAK | CAG | HAG | 162.7° | 58.5° |
| OAH | CAK | CAG | HAGA | 43.8° | 178.6° |
| CAG | CAK | CAA | HAA | 38.6° | 61.0° |
| CAG | CAK | CAA | HAAA | 158.6° | 59.0° |
| CAG | CAK | CAA | HAAB | 81.4° | 179.0° |
| CAK | CAG | CAI | HAG | 120.0° | 120.0° |
| CAK | CAG | CAI | HAGA | 121.1° | 120.0° |
| CAK | CAG | HAG | HAGA | 121.1° | 120.0° |
| CAK | CAG | CAI | OAD | 143.1° | 0.0° |
| CAK | CAG | CAI | OAB | 33.4° | 180.0° |
| CAK | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAK | CAG | CAI | 157.7° | 60.3° |
| CAA | CAK | CAG | HAG | 37.7° | 179.7° |
| CAA | CAK | CAG | HAGA | 81.2° | 59.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAI | CAG | HAG | HAGA | 121.2° | 120.0° |
| CAG | CAI | OAD | OAB | 176.0° | 180.0° |
| CAG | CAI | OAB | HOAB | 176.1° | 180.0° |
| HAG | CAG | CAI | OAD | 96.8° | 120.0° |
| HAG | CAG | CAI | OAB | 86.6° | 60.0° |
| HAGA | CAG | CAI | OAD | 22.0° | 120.0° |
| HAGA | CAG | CAI | OAB | 154.5° | 60.0° |
| OAD | CAI | OAB | HOAB | 0.0° | 0.0° |
