XP1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | NAF | sing | 1.47Å | 1.47Å | |
| NAF | CAK | sing | 1.49Å | 1.49Å | |
| NAF | CAE | sing | 1.37Å | 1.37Å | |
| CAE | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAB | doub | 1.42Å | 1.42Å | Aromatic |
| CAJ | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAD | sing | 1.41Å | 1.41Å | Aromatic |
| CAD | CAC | sing | 1.52Å | 1.52Å | |
| CAD | CAA | doub | 1.40Å | 1.40Å | Aromatic |
| CAC | OAH | doub | 1.23Å | 1.23Å | |
| CAA | CAB | sing | 1.40Å | 1.40Å | Aromatic |
| CAC | OXT | sing | 1.83Å | 1.83Å | |
| CAG | HAG1 | sing | 1.10Å | 1.10Å | |
| CAG | HAG2 | sing | 1.10Å | 1.10Å | |
| CAG | HAG3 | sing | 1.10Å | 1.10Å | |
| CAK | HAK1 | sing | 1.10Å | 1.10Å | |
| CAK | HAK2 | sing | 1.10Å | 1.10Å | |
| CAK | HAK3 | sing | 1.10Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | NAF | CAK | 117.8° | 117.8° |
| CAG | NAF | CAE | 118.3° | 118.3° |
| NAF | CAG | HAG1 | 109.5° | 109.5° |
| NAF | CAG | HAG2 | 109.4° | 109.5° |
| NAF | CAG | HAG3 | 109.5° | 109.4° |
| CAK | NAF | CAE | 123.9° | 123.9° |
| NAF | CAK | HAK1 | 109.5° | 109.5° |
| NAF | CAK | HAK2 | 109.5° | 109.5° |
| NAF | CAK | HAK3 | 109.4° | 109.4° |
| NAF | CAE | CAJ | 121.4° | 121.4° |
| NAF | CAE | CAB | 119.9° | 119.9° |
| CAJ | CAE | CAB | 118.7° | 118.7° |
| CAE | CAJ | CAI | 120.4° | 120.4° |
| CAE | CAJ | HAJ | 119.8° | 119.8° |
| CAE | CAB | CAA | 122.0° | 122.0° |
| CAE | CAB | HAB | 119.0° | 119.0° |
| CAJ | CAI | CAD | 120.0° | 120.0° |
| CAI | CAJ | HAJ | 119.8° | 119.8° |
| CAJ | CAI | HAI | 120.0° | 120.0° |
| CAI | CAD | CAC | 119.4° | 119.4° |
| CAI | CAD | CAA | 120.9° | 120.9° |
| CAD | CAI | HAI | 120.0° | 120.0° |
| CAC | CAD | CAA | 119.7° | 119.7° |
| CAD | CAC | OAH | 120.1° | 120.1° |
| CAD | CAC | OXT | 110.8° | 110.8° |
| CAD | CAA | CAB | 117.9° | 117.9° |
| CAD | CAA | HAA | 121.0° | 121.0° |
| OAH | CAC | OXT | 127.3° | 127.3° |
| CAA | CAB | HAB | 119.0° | 119.0° |
| CAB | CAA | HAA | 121.1° | 121.0° |
| CAC | OXT | HXT | 109.5° | 109.5° |
| HAG1 | CAG | HAG2 | 109.5° | 109.4° |
| HAG1 | CAG | HAG3 | 109.4° | 109.5° |
| HAG2 | CAG | HAG3 | 109.5° | 109.5° |
| HAK1 | CAK | HAK2 | 109.5° | 109.4° |
| HAK1 | CAK | HAK3 | 109.5° | 109.5° |
| HAK2 | CAK | HAK3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | NAF | CAK | CAE | 179.1° | 179.1° |
| CAG | NAF | CAE | CAJ | 178.9° | 178.9° |
| CAG | NAF | CAE | CAB | 0.9° | 0.9° |
| NAF | CAG | HAG1 | HAG2 | 120.0° | 120.0° |
| NAF | CAG | HAG1 | HAG3 | 120.0° | 120.0° |
| NAF | CAG | HAG2 | HAG3 | 120.0° | 120.0° |
| CAG | NAF | CAK | HAK1 | 28.8° | 28.8° |
| CAG | NAF | CAK | HAK2 | 148.8° | 148.7° |
| CAG | NAF | CAK | HAK3 | 91.2° | 91.3° |
| CAK | NAF | CAE | CAJ | 0.3° | 0.3° |
| CAK | NAF | CAE | CAB | 180.0° | 180.0° |
| CAK | NAF | CAG | HAG1 | 128.1° | 128.1° |
| CAK | NAF | CAG | HAG2 | 8.1° | 8.1° |
| CAK | NAF | CAG | HAG3 | 111.9° | 111.9° |
| NAF | CAK | HAK1 | HAK2 | 120.0° | 120.0° |
| NAF | CAK | HAK1 | HAK3 | 120.0° | 120.0° |
| NAF | CAK | HAK2 | HAK3 | 120.0° | 120.0° |
| NAF | CAE | CAJ | CAB | 179.8° | 179.8° |
| NAF | CAE | CAJ | CAI | 179.7° | 179.7° |
| NAF | CAE | CAB | CAA | 179.2° | 179.2° |
| CAE | NAF | CAG | HAG1 | 51.1° | 51.1° |
| CAE | NAF | CAG | HAG2 | 171.1° | 171.1° |
| CAE | NAF | CAG | HAG3 | 68.9° | 68.9° |
| CAE | NAF | CAK | HAK1 | 150.4° | 150.4° |
| CAE | NAF | CAK | HAK2 | 30.4° | 30.4° |
| CAE | NAF | CAK | HAK3 | 89.6° | 89.6° |
| NAF | CAE | CAJ | HAJ | 0.3° | 0.3° |
| NAF | CAE | CAB | HAB | 0.8° | 0.8° |
| CAE | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAI | CAD | 1.0° | 1.0° |
| CAJ | CAE | CAB | CAA | 0.6° | 0.6° |
| CAJ | CAE | CAB | HAB | 179.4° | 179.4° |
| CAE | CAJ | CAI | HAI | 179.0° | 179.0° |
| CAB | CAE | CAJ | CAI | 0.5° | 0.5° |
| CAE | CAB | CAA | CAD | 1.2° | 1.2° |
| CAE | CAB | CAA | HAB | 180.0° | 180.0° |
| CAB | CAE | CAJ | HAJ | 179.4° | 179.4° |
| CAE | CAB | CAA | HAA | 178.8° | 178.9° |
| CAJ | CAI | CAD | HAI | 180.0° | 180.0° |
| CAJ | CAI | CAD | CAC | 179.3° | 179.3° |
| CAJ | CAI | CAD | CAA | 0.4° | 0.4° |
| CAI | CAD | CAC | CAA | 179.7° | 179.7° |
| CAI | CAD | CAC | OAH | 177.6° | 177.6° |
| CAI | CAD | CAA | CAB | 0.7° | 0.7° |
| CAI | CAD | CAC | OXT | 16.7° | 16.7° |
| CAD | CAI | CAJ | HAJ | 179.0° | 179.0° |
| CAI | CAD | CAA | HAA | 179.3° | 179.4° |
| CAD | CAC | OAH | OXT | 163.1° | 163.1° |
| CAC | CAD | CAA | CAB | 179.6° | 179.6° |
| CAC | CAD | CAI | HAI | 0.7° | 0.7° |
| CAC | CAD | CAA | HAA | 0.4° | 0.3° |
| CAD | CAC | OXT | HXT | 164.4° | 164.4° |
| CAA | CAD | CAC | OAH | 2.7° | 2.7° |
| CAD | CAA | CAB | HAA | 180.0° | 180.0° |
| CAA | CAD | CAC | OXT | 163.0° | 163.0° |
| CAD | CAA | CAB | HAB | 178.8° | 178.8° |
| CAA | CAD | CAI | HAI | 179.6° | 179.6° |
| OAH | CAC | OXT | HXT | 0.0° | 0.0° |
| HAG1 | CAG | HAG2 | HAG3 | 120.0° | 120.0° |
| HAK1 | CAK | HAK2 | HAK3 | 120.0° | 120.0° |
| HAJ | CAJ | CAI | HAI | 1.0° | 1.0° |
| HAB | CAB | CAA | HAA | 1.2° | 1.1° |
