P58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NAL | sing | 1.46Å | 1.47Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAJ | SAB | sing | 1.76Å | 1.75Å | |
| SAB | HSAB | sing | 1.41Å | 1.30Å | |
| CAJ | SAC | doub | 1.71Å | 1.77Å | |
| CAD | CAE | doub | 1.38Å | 1.43Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.42Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAH | doub | 1.38Å | 1.42Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAK | doub | 1.38Å | 1.42Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | CAI | sing | 1.51Å | 1.53Å | |
| CAI | NAL | sing | 1.47Å | 1.48Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAL | CAJ | sing | 1.35Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAL | CAA | HAA | 109.5° | 109.5° |
| NAL | CAA | HAAA | 109.4° | 109.5° |
| NAL | CAA | HAAB | 109.5° | 109.5° |
| CAA | NAL | CAI | 119.9° | 120.0° |
| CAA | NAL | CAJ | 121.5° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| CAJ | SAB | HSAB | 102.0° | 100.0° |
| SAB | CAJ | SAC | 115.7° | 120.0° |
| SAB | CAJ | NAL | 116.8° | 120.0° |
| SAC | CAJ | NAL | 122.1° | 120.0° |
| CAE | CAD | CAF | 118.7° | 120.0° |
| CAE | CAD | HAD | 120.7° | 120.0° |
| CAD | CAE | CAG | 119.9° | 120.0° |
| CAD | CAE | HAE | 120.0° | 120.0° |
| CAF | CAD | HAD | 120.6° | 120.0° |
| CAD | CAF | CAH | 121.3° | 120.0° |
| CAD | CAF | HAF | 119.3° | 120.0° |
| CAG | CAE | HAE | 120.1° | 120.0° |
| CAE | CAG | CAK | 119.8° | 120.0° |
| CAE | CAG | HAG | 120.1° | 120.0° |
| CAH | CAF | HAF | 119.3° | 120.0° |
| CAF | CAH | CAK | 118.8° | 120.0° |
| CAF | CAH | HAH | 120.6° | 120.0° |
| CAK | CAG | HAG | 120.1° | 120.0° |
| CAG | CAK | CAH | 121.3° | 120.1° |
| CAG | CAK | CAI | 123.1° | 120.0° |
| CAK | CAH | HAH | 120.6° | 120.0° |
| CAH | CAK | CAI | 115.5° | 120.0° |
| CAK | CAI | NAL | 109.5° | 109.5° |
| CAK | CAI | HAI | 109.5° | 109.5° |
| CAK | CAI | HAIA | 109.5° | 109.5° |
| NAL | CAI | HAI | 109.4° | 109.4° |
| NAL | CAI | HAIA | 109.5° | 109.5° |
| CAI | NAL | CAJ | 118.4° | 120.0° |
| HAI | CAI | HAIA | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| NAL | CAA | HAA | HAAB | 120.0° | 120.1° |
| NAL | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | NAL | CAJ | SAB | 14.6° | 0.0° |
| CAA | NAL | CAJ | SAC | 167.7° | 180.0° |
| CAA | NAL | CAI | CAK | 78.8° | 90.0° |
| CAA | NAL | CAI | CAJ | 175.0° | 180.0° |
| CAA | NAL | CAI | HAI | 161.2° | 30.0° |
| CAA | NAL | CAI | HAIA | 41.2° | 149.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | NAL | CAI | 180.0° | 90.0° |
| HAA | CAA | NAL | CAJ | 5.1° | 90.0° |
| HAAA | CAA | NAL | CAI | 60.0° | 150.0° |
| HAAA | CAA | NAL | CAJ | 114.9° | 30.0° |
| HAAB | CAA | NAL | CAI | 60.0° | 30.0° |
| HAAB | CAA | NAL | CAJ | 125.1° | 150.0° |
| SAB | CAJ | SAC | NAL | 153.3° | 180.0° |
| SAB | CAJ | NAL | CAI | 170.4° | 180.0° |
| HSAB | SAB | CAJ | SAC | 0.0° | 0.0° |
| HSAB | SAB | CAJ | NAL | 154.8° | 180.0° |
| SAC | CAJ | NAL | CAI | 17.4° | 0.0° |
| CAE | CAD | CAF | HAD | 180.0° | 179.6° |
| CAD | CAE | CAG | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 2.1° | 0.1° |
| CAE | CAD | CAF | HAF | 177.9° | 180.0° |
| CAD | CAE | CAG | CAK | 2.8° | 0.0° |
| CAD | CAE | CAG | HAG | 177.2° | 180.0° |
| CAF | CAD | CAE | CAG | 2.5° | 0.1° |
| CAF | CAD | CAE | HAE | 177.5° | 180.0° |
| CAD | CAF | CAH | HAF | 180.0° | 179.9° |
| CAD | CAF | CAH | CAK | 1.9° | 0.1° |
| CAD | CAF | CAH | HAH | 178.1° | 179.9° |
| HAD | CAD | CAE | CAG | 177.4° | 179.7° |
| HAD | CAD | CAE | HAE | 2.5° | 0.3° |
| HAD | CAD | CAF | CAH | 177.9° | 179.8° |
| HAD | CAD | CAF | HAF | 2.1° | 0.4° |
| CAE | CAG | CAK | HAG | 180.0° | 180.0° |
| CAE | CAG | CAK | CAH | 2.6° | 0.1° |
| CAE | CAG | CAK | CAI | 179.5° | 180.0° |
| HAE | CAE | CAG | CAK | 177.2° | 179.9° |
| HAE | CAE | CAG | HAG | 2.7° | 0.0° |
| CAF | CAH | CAK | CAG | 2.1° | 0.0° |
| CAF | CAH | CAK | HAH | 180.0° | 180.0° |
| CAF | CAH | CAK | CAI | 179.2° | 180.0° |
| HAF | CAF | CAH | CAK | 178.2° | 179.9° |
| HAF | CAF | CAH | HAH | 1.8° | 0.1° |
| CAG | CAK | CAH | CAI | 177.1° | 180.0° |
| CAG | CAK | CAH | HAH | 177.9° | 180.0° |
| CAG | CAK | CAI | NAL | 88.7° | 90.0° |
| CAG | CAK | CAI | HAI | 151.4° | 150.0° |
| CAG | CAK | CAI | HAIA | 31.3° | 30.0° |
| HAG | CAG | CAK | CAH | 177.4° | 180.0° |
| HAG | CAG | CAK | CAI | 0.5° | 0.0° |
| CAH | CAK | CAI | NAL | 88.4° | 90.0° |
| CAH | CAK | CAI | HAI | 31.6° | 30.0° |
| CAH | CAK | CAI | HAIA | 151.6° | 150.0° |
| HAH | CAH | CAK | CAI | 0.8° | 0.0° |
| CAK | CAI | NAL | HAI | 120.0° | 120.0° |
| CAK | CAI | NAL | HAIA | 120.0° | 120.1° |
| CAK | CAI | HAI | HAIA | 120.0° | 120.1° |
| CAK | CAI | NAL | CAJ | 106.2° | 90.0° |
| NAL | CAI | HAI | HAIA | 120.0° | 119.9° |
| HAI | CAI | NAL | CAJ | 13.9° | 150.0° |
| HAIA | CAI | NAL | CAJ | 133.9° | 30.1° |
