3ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | 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 | |
| CAI | CAK | sing | 1.51Å | 1.45Å | |
| CAI | CAE | doub | 1.33Å | 1.35Å | |
| CAE | CAJ | sing | 1.47Å | 1.34Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| OAG | CAJ | sing | 1.35Å | 1.35Å | |
| CAJ | OAC | doub | 1.22Å | 1.26Å | |
| CAK | OAG | sing | 1.46Å | 1.49Å | |
| CAF | CAK | sing | 1.53Å | 1.56Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAF | CAH | sing | 1.51Å | 1.52Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| OAD | CAH | doub | 1.21Å | 1.24Å | |
| CAH | OAB | sing | 1.34Å | 1.17Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAA | HAA | 109.5° | 109.5° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAI | CAK | 121.4° | 126.5° |
| CAA | CAI | CAE | 126.7° | 126.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAK | CAI | CAE | 111.9° | 106.9° |
| CAI | CAK | OAG | 101.1° | 106.0° |
| CAI | CAK | CAF | 112.8° | 110.1° |
| CAI | CAK | HAK | 111.6° | 110.2° |
| CAI | CAE | CAJ | 106.9° | 109.5° |
| CAI | CAE | HAE | 126.5° | 125.2° |
| CAJ | CAE | HAE | 126.6° | 125.3° |
| CAE | CAJ | OAG | 113.4° | 109.9° |
| CAE | CAJ | OAC | 125.3° | 125.0° |
| OAG | CAJ | OAC | 121.3° | 125.1° |
| CAJ | OAG | CAK | 106.7° | 107.6° |
| OAG | CAK | CAF | 105.6° | 110.2° |
| OAG | CAK | HAK | 118.1° | 110.1° |
| CAF | CAK | HAK | 107.5° | 110.2° |
| CAK | CAF | CAH | 113.8° | 109.5° |
| CAK | CAF | HAF | 108.1° | 109.5° |
| CAK | CAF | HAFA | 107.1° | 109.4° |
| CAH | CAF | HAF | 108.0° | 109.5° |
| CAH | CAF | HAFA | 107.1° | 109.5° |
| CAF | CAH | OAD | 115.5° | 120.0° |
| CAF | CAH | OAB | 118.3° | 120.0° |
| HAF | CAF | HAFA | 112.9° | 109.5° |
| OAD | CAH | OAB | 126.2° | 120.0° |
| CAH | OAB | HOAB | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| 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 | CAK | CAE | 178.2° | 179.7° |
| CAA | CAI | CAE | CAJ | 179.7° | 180.0° |
| CAA | CAI | CAE | HAE | 0.3° | 0.1° |
| CAA | CAI | CAK | OAG | 179.5° | 179.9° |
| CAA | CAI | CAK | CAF | 67.1° | 60.9° |
| CAA | CAI | CAK | HAK | 54.1° | 60.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAI | CAK | 45.8° | 90.0° |
| HAA | CAA | CAI | CAE | 132.1° | 89.6° |
| HAAA | CAA | CAI | CAK | 165.8° | 150.0° |
| HAAA | CAA | CAI | CAE | 12.1° | 30.3° |
| HAAB | CAA | CAI | CAK | 74.2° | 30.0° |
| HAAB | CAA | CAI | CAE | 107.9° | 150.4° |
| CAK | CAI | CAE | CAJ | 1.6° | 0.2° |
| CAK | CAI | CAE | HAE | 178.4° | 179.8° |
| CAI | CAK | OAG | CAJ | 0.5° | 0.4° |
| CAI | CAK | OAG | CAF | 117.8° | 119.2° |
| CAI | CAK | OAG | HAK | 122.0° | 119.1° |
| CAI | CAK | CAF | HAK | 123.4° | 121.7° |
| CAI | CAK | CAF | CAH | 176.8° | 175.0° |
| CAI | CAK | CAF | HAF | 63.2° | 65.0° |
| CAI | CAK | CAF | HAFA | 58.8° | 55.0° |
| CAI | CAE | CAJ | HAE | 180.0° | 180.0° |
| CAI | CAE | CAJ | OAG | 1.3° | 0.0° |
| CAI | CAE | CAJ | OAC | 179.5° | 180.0° |
| CAE | CAI | CAK | OAG | 1.3° | 0.4° |
| CAE | CAI | CAK | CAF | 111.1° | 118.9° |
| CAE | CAI | CAK | HAK | 127.7° | 119.4° |
| CAE | CAJ | OAG | OAC | 178.3° | 179.9° |
| CAE | CAJ | OAG | CAK | 0.5° | 0.3° |
| HAE | CAE | CAJ | OAG | 178.7° | 179.9° |
| HAE | CAE | CAJ | OAC | 0.5° | 0.0° |
| CAJ | OAG | CAK | CAF | 117.3° | 118.8° |
| CAJ | OAG | CAK | HAK | 122.5° | 119.5° |
| OAC | CAJ | OAG | CAK | 178.8° | 179.8° |
| OAG | CAK | CAF | HAK | 127.0° | 121.7° |
| OAG | CAK | CAF | CAH | 73.5° | 68.4° |
| OAG | CAK | CAF | HAF | 46.4° | 51.7° |
| OAG | CAK | CAF | HAFA | 168.4° | 171.6° |
| CAK | CAF | CAH | HAF | 120.0° | 120.0° |
| CAK | CAF | CAH | HAFA | 118.1° | 119.9° |
| CAK | CAF | HAF | HAFA | 118.3° | 119.9° |
| CAK | CAF | CAH | OAD | 176.6° | 0.0° |
| CAK | CAF | CAH | OAB | 3.7° | 180.0° |
| HAK | CAK | CAF | CAH | 53.4° | 53.3° |
| HAK | CAK | CAF | HAF | 173.4° | 173.3° |
| HAK | CAK | CAF | HAFA | 64.7° | 66.7° |
| CAH | CAF | HAF | HAFA | 118.2° | 120.0° |
| CAF | CAH | OAD | OAB | 179.8° | 180.0° |
| CAF | CAH | OAB | HOAB | 179.8° | 179.9° |
| HAF | CAF | CAH | OAD | 63.5° | 120.0° |
| HAF | CAF | CAH | OAB | 116.3° | 60.0° |
| HAFA | CAF | CAH | OAD | 58.4° | 120.0° |
| HAFA | CAF | CAH | OAB | 121.8° | 60.0° |
| OAD | CAH | OAB | HOAB | 0.0° | 0.1° |
