PXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | NAB | sing | 1.22Å | 1.31Å | |
| NAB | CAC | doub | 1.31Å | 1.33Å | |
| CAC | CAD | sing | 1.47Å | 1.38Å | |
| CAC | CAH | sing | 1.47Å | 1.37Å | |
| CAD | CAE | doub | 1.35Å | 1.37Å | |
| CAE | CAF | sing | 1.46Å | 1.35Å | |
| CAE | CAK | sing | 1.51Å | 1.46Å | |
| CAF | CAG | sing | 1.46Å | 1.33Å | |
| CAF | OAI | doub | 1.22Å | 1.18Å | |
| CAG | CAH | doub | 1.35Å | 1.33Å | |
| CAH | CAJ | sing | 1.51Å | 1.48Å | |
| CAK | CAL | sing | 1.53Å | 1.47Å | |
| CAK | CAM | sing | 1.53Å | 1.47Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJB | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAM | HAMB | sing | 1.09Å | 1.10Å | |
| CAD | HAD | 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) |
| OAA | NAB | CAC | 119.1° | 120.1° |
| NAB | OAA | HOAA | 109.5° | 117.0° |
| NAB | CAC | CAD | 119.9° | 120.1° |
| NAB | CAC | CAH | 120.6° | 120.1° |
| CAD | CAC | CAH | 119.4° | 119.8° |
| CAC | CAD | CAE | 120.1° | 119.9° |
| CAC | CAD | HAD | 120.0° | 120.1° |
| CAC | CAH | CAG | 119.6° | 119.9° |
| CAC | CAH | CAJ | 127.4° | 120.1° |
| CAD | CAE | CAF | 117.5° | 120.1° |
| CAD | CAE | CAK | 127.6° | 119.9° |
| CAE | CAD | HAD | 119.9° | 120.0° |
| CAF | CAE | CAK | 114.8° | 120.0° |
| CAE | CAF | CAG | 122.7° | 120.2° |
| CAE | CAF | OAI | 120.5° | 119.9° |
| CAE | CAK | CAL | 113.2° | 109.5° |
| CAE | CAK | CAM | 100.3° | 109.5° |
| CAE | CAK | HAK | 112.2° | 109.5° |
| CAG | CAF | OAI | 116.8° | 119.9° |
| CAF | CAG | CAH | 120.5° | 120.1° |
| CAF | CAG | HAG | 119.8° | 120.0° |
| CAG | CAH | CAJ | 113.0° | 120.0° |
| CAH | CAG | HAG | 119.7° | 119.9° |
| CAH | CAJ | HAJ | 109.5° | 109.5° |
| CAH | CAJ | HAJA | 109.4° | 109.5° |
| CAH | CAJ | HAJB | 109.5° | 109.4° |
| CAL | CAK | CAM | 106.6° | 109.5° |
| CAL | CAK | HAK | 106.5° | 109.5° |
| CAK | CAL | HAL | 109.5° | 109.5° |
| CAK | CAL | HALA | 109.5° | 109.4° |
| CAK | CAL | HALB | 109.5° | 109.4° |
| CAM | CAK | HAK | 118.2° | 109.5° |
| CAK | CAM | HAM | 109.5° | 109.5° |
| CAK | CAM | HAMA | 109.5° | 109.5° |
| CAK | CAM | HAMB | 109.5° | 109.5° |
| HAJ | CAJ | HAJA | 109.4° | 109.5° |
| HAJ | CAJ | HAJB | 109.5° | 109.5° |
| HAJA | CAJ | HAJB | 109.5° | 109.4° |
| HAL | CAL | HALA | 109.5° | 109.6° |
| HAL | CAL | HALB | 109.5° | 109.4° |
| HALA | CAL | HALB | 109.5° | 109.5° |
| HAM | CAM | HAMA | 109.5° | 109.5° |
| HAM | CAM | HAMB | 109.5° | 109.5° |
| HAMA | CAM | HAMB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | NAB | CAC | CAD | 48.8° | 0.0° |
| OAA | NAB | CAC | CAH | 135.2° | 179.7° |
| NAB | CAC | CAD | CAH | 176.1° | 179.7° |
| NAB | CAC | CAD | CAE | 178.2° | 180.0° |
| NAB | CAC | CAH | CAG | 178.6° | 179.7° |
| NAB | CAC | CAH | CAJ | 1.8° | 0.0° |
| CAC | NAB | OAA | HOAA | 180.0° | 180.0° |
| NAB | CAC | CAD | HAD | 1.8° | 0.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 4.5° | 0.0° |
| CAC | CAD | CAE | CAK | 179.2° | 180.0° |
| CAD | CAC | CAH | CAG | 2.5° | 0.6° |
| CAD | CAC | CAH | CAJ | 177.9° | 179.8° |
| CAH | CAC | CAD | CAE | 5.7° | 0.3° |
| CAC | CAH | CAG | CAF | 1.7° | 0.6° |
| CAC | CAH | CAG | CAJ | 179.6° | 179.7° |
| CAC | CAH | CAJ | HAJ | 180.0° | 90.0° |
| CAC | CAH | CAJ | HAJA | 60.0° | 150.0° |
| CAC | CAH | CAJ | HAJB | 60.0° | 30.1° |
| CAH | CAC | CAD | HAD | 174.3° | 179.8° |
| CAC | CAH | CAG | HAG | 178.3° | 179.7° |
| CAD | CAE | CAF | CAK | 175.4° | 180.0° |
| CAD | CAE | CAF | CAG | 0.2° | 0.0° |
| CAD | CAE | CAF | OAI | 178.9° | 179.9° |
| CAD | CAE | CAK | CAL | 8.1° | 120.0° |
| CAD | CAE | CAK | CAM | 105.1° | 120.0° |
| CAD | CAE | CAK | HAK | 128.6° | 0.0° |
| CAE | CAF | CAG | OAI | 179.2° | 179.9° |
| CAE | CAF | CAG | CAH | 2.9° | 0.3° |
| CAF | CAE | CAK | CAL | 177.1° | 60.0° |
| CAF | CAE | CAK | CAM | 69.8° | 60.0° |
| CAF | CAE | CAK | HAK | 56.5° | 180.0° |
| CAF | CAE | CAD | HAD | 175.5° | 180.0° |
| CAE | CAF | CAG | HAG | 177.0° | 180.0° |
| CAK | CAE | CAF | CAG | 175.6° | 180.0° |
| CAK | CAE | CAF | OAI | 3.5° | 0.1° |
| CAE | CAK | CAL | CAM | 109.3° | 120.0° |
| CAE | CAK | CAL | HAK | 123.7° | 120.0° |
| CAE | CAK | CAM | HAK | 122.2° | 120.0° |
| CAE | CAK | CAL | HAL | 180.0° | 180.0° |
| CAE | CAK | CAL | HALA | 60.0° | 60.0° |
| CAE | CAK | CAL | HALB | 60.0° | 60.0° |
| CAE | CAK | CAM | HAM | 180.0° | 60.0° |
| CAE | CAK | CAM | HAMA | 60.0° | 180.0° |
| CAE | CAK | CAM | HAMB | 60.0° | 60.0° |
| CAK | CAE | CAD | HAD | 0.8° | 0.0° |
| CAF | CAG | CAH | HAG | 180.0° | 179.7° |
| CAF | CAG | CAH | CAJ | 177.9° | 179.8° |
| OAI | CAF | CAG | CAH | 177.9° | 179.8° |
| OAI | CAF | CAG | HAG | 2.1° | 0.0° |
| CAG | CAH | CAJ | HAJ | 0.4° | 89.7° |
| CAG | CAH | CAJ | HAJA | 119.6° | 30.4° |
| CAG | CAH | CAJ | HAJB | 120.4° | 150.3° |
| CAH | CAJ | HAJ | HAJA | 120.0° | 120.1° |
| CAH | CAJ | HAJ | HAJB | 120.0° | 120.0° |
| CAH | CAJ | HAJA | HAJB | 120.0° | 119.9° |
| CAJ | CAH | CAG | HAG | 2.1° | 0.0° |
| CAL | CAK | CAM | HAK | 119.7° | 120.0° |
| CAK | CAL | HAL | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALB | 120.0° | 119.9° |
| CAK | CAL | HALA | HALB | 120.0° | 120.0° |
| CAL | CAK | CAM | HAM | 61.9° | 180.0° |
| CAL | CAK | CAM | HAMA | 178.1° | 60.0° |
| CAL | CAK | CAM | HAMB | 58.1° | 60.0° |
| CAM | CAK | CAL | HAL | 70.7° | 60.0° |
| CAM | CAK | CAL | HALA | 49.3° | 180.0° |
| CAM | CAK | CAL | HALB | 169.3° | 59.9° |
| CAK | CAM | HAM | HAMA | 120.0° | 120.0° |
| CAK | CAM | HAM | HAMB | 120.0° | 120.0° |
| CAK | CAM | HAMA | HAMB | 120.0° | 120.0° |
| HAJ | CAJ | HAJA | HAJB | 120.0° | 120.0° |
| HAK | CAK | CAL | HAL | 56.3° | 60.0° |
| HAK | CAK | CAL | HALA | 176.3° | 60.1° |
| HAK | CAK | CAL | HALB | 63.7° | 179.9° |
| HAK | CAK | CAM | HAM | 57.8° | 60.1° |
| HAK | CAK | CAM | HAMA | 62.2° | 60.0° |
| HAK | CAK | CAM | HAMB | 177.8° | 180.0° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
| HAM | CAM | HAMA | HAMB | 120.0° | 120.0° |
