BXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAH | doub | 1.21Å | 1.24Å | |
| CAG | CAH | sing | 1.51Å | 1.51Å | |
| CAG | CAF | sing | 1.53Å | 1.51Å | |
| CAH | NAJ | sing | 1.35Å | 1.33Å | |
| NAJ | NAK | sing | 1.37Å | 1.36Å | |
| NAD | NAB | sing | 1.29Å | 1.34Å | Aromatic |
| NAD | CAE | doub | 1.31Å | 1.33Å | Aromatic |
| NAB | NAA | sing | 1.29Å | 1.27Å | Aromatic |
| CAE | CAF | sing | 1.51Å | 1.52Å | |
| CAE | NAC | sing | 1.33Å | 1.32Å | Aromatic |
| NAA | NAC | doub | 1.29Å | 1.31Å | Aromatic |
| NAB | HAB | sing | 0.97Å | 1.00Å | |
| CAF | HAG | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAG | HAI | sing | 1.09Å | 1.10Å | |
| CAG | HAH | sing | 1.09Å | 1.10Å | |
| NAJ | HAJ | sing | 0.97Å | 1.00Å | |
| NAK | HAK | sing | 1.01Å | 1.00Å | |
| NAK | HAL | sing | 1.01Å | 1.00Å | |
| NAK | HAM | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAH | CAG | 122.3° | 120.0° |
| OAI | CAH | NAJ | 121.8° | 120.0° |
| CAH | CAG | CAF | 109.1° | 109.5° |
| CAG | CAH | NAJ | 115.8° | 120.0° |
| CAH | CAG | HAI | 109.6° | 109.5° |
| CAH | CAG | HAH | 109.5° | 109.5° |
| CAG | CAF | CAE | 110.4° | 109.5° |
| CAG | CAF | HAG | 109.3° | 109.5° |
| CAG | CAF | HAF | 109.2° | 109.5° |
| CAF | CAG | HAI | 109.6° | 109.4° |
| CAF | CAG | HAH | 109.6° | 109.4° |
| CAH | NAJ | NAK | 116.7° | 120.0° |
| CAH | NAJ | HAJ | 121.7° | 120.0° |
| NAK | NAJ | HAJ | 121.6° | 120.0° |
| NAJ | NAK | HAK | 109.5° | 109.5° |
| NAJ | NAK | HAL | 109.4° | 109.5° |
| NAJ | NAK | HAM | 109.5° | 109.4° |
| NAB | NAD | CAE | 103.4° | 107.9° |
| NAD | NAB | NAA | 110.4° | 109.1° |
| NAD | NAB | HAB | 124.8° | 125.4° |
| NAD | CAE | CAF | 124.2° | 126.6° |
| NAD | CAE | NAC | 111.0° | 106.9° |
| NAB | NAA | NAC | 109.9° | 108.7° |
| NAA | NAB | HAB | 124.8° | 125.4° |
| CAF | CAE | NAC | 124.8° | 126.5° |
| CAE | CAF | HAG | 109.2° | 109.5° |
| CAE | CAF | HAF | 109.2° | 109.4° |
| CAE | NAC | NAA | 105.3° | 107.3° |
| HAG | CAF | HAF | 109.5° | 109.4° |
| HAI | CAG | HAH | 109.5° | 109.5° |
| HAK | NAK | HAL | 109.4° | 109.5° |
| HAK | NAK | HAM | 109.5° | 109.5° |
| HAL | NAK | HAM | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAH | CAG | NAJ | 177.9° | 179.9° |
| OAI | CAH | CAG | CAF | 64.2° | 0.0° |
| OAI | CAH | NAJ | NAK | 0.6° | 0.1° |
| OAI | CAH | CAG | HAI | 55.8° | 120.0° |
| OAI | CAH | CAG | HAH | 175.9° | 119.9° |
| OAI | CAH | NAJ | HAJ | 179.4° | 180.0° |
| CAH | CAG | CAF | HAI | 119.9° | 120.0° |
| CAH | CAG | CAF | HAH | 119.9° | 120.0° |
| CAG | CAH | NAJ | NAK | 178.6° | 180.0° |
| CAH | CAG | CAF | CAE | 180.0° | 180.0° |
| CAH | CAG | CAF | HAG | 59.9° | 60.0° |
| CAH | CAG | CAF | HAF | 59.8° | 60.0° |
| CAH | CAG | HAI | HAH | 120.2° | 120.1° |
| CAG | CAH | NAJ | HAJ | 1.4° | 0.0° |
| CAF | CAG | CAH | NAJ | 113.8° | 180.0° |
| CAG | CAF | CAE | NAD | 32.3° | 89.9° |
| CAG | CAF | CAE | HAG | 120.2° | 120.0° |
| CAG | CAF | CAE | HAF | 120.2° | 120.0° |
| CAG | CAF | CAE | NAC | 147.7° | 89.9° |
| CAG | CAF | HAG | HAF | 119.6° | 120.0° |
| CAF | CAG | HAI | HAH | 120.2° | 119.9° |
| CAH | NAJ | NAK | HAJ | 180.0° | 180.0° |
| NAJ | CAH | CAG | HAI | 126.3° | 60.1° |
| NAJ | CAH | CAG | HAH | 6.2° | 60.0° |
| CAH | NAJ | NAK | HAK | 180.0° | 60.1° |
| CAH | NAJ | NAK | HAL | 60.0° | 60.0° |
| CAH | NAJ | NAK | HAM | 60.0° | 180.0° |
| NAJ | NAK | HAK | HAL | 120.0° | 120.1° |
| NAJ | NAK | HAK | HAM | 120.0° | 120.0° |
| NAJ | NAK | HAL | HAM | 120.0° | 119.9° |
| NAD | NAB | NAA | HAB | 180.0° | 179.9° |
| NAB | NAD | CAE | CAF | 179.5° | 179.9° |
| NAB | NAD | CAE | NAC | 0.5° | 0.1° |
| NAD | NAB | NAA | NAC | 0.7° | 0.1° |
| CAE | NAD | NAB | NAA | 0.7° | 0.1° |
| NAD | CAE | CAF | NAC | 180.0° | 179.8° |
| NAD | CAE | NAC | NAA | 0.1° | 0.0° |
| CAE | NAD | NAB | HAB | 179.3° | 180.0° |
| NAD | CAE | CAF | HAG | 87.9° | 150.1° |
| NAD | CAE | CAF | HAF | 152.4° | 30.1° |
| NAB | NAA | NAC | CAE | 0.4° | 0.0° |
| CAF | CAE | NAC | NAA | 179.9° | 179.9° |
| CAE | CAF | HAG | HAF | 119.6° | 119.9° |
| CAE | CAF | CAG | HAI | 60.1° | 60.0° |
| CAE | CAF | CAG | HAH | 60.1° | 60.0° |
| NAC | CAE | CAF | HAG | 92.1° | 30.1° |
| NAC | CAE | CAF | HAF | 27.6° | 150.0° |
| NAC | NAA | NAB | HAB | 179.3° | 180.0° |
| HAG | CAF | CAG | HAI | 179.8° | 180.0° |
| HAG | CAF | CAG | HAH | 60.1° | 60.0° |
| HAF | CAF | CAG | HAI | 60.1° | 60.0° |
| HAF | CAF | CAG | HAH | 179.8° | 180.0° |
| HAJ | NAJ | NAK | HAK | 0.0° | 120.0° |
| HAJ | NAJ | NAK | HAL | 120.0° | 120.0° |
| HAJ | NAJ | NAK | HAM | 120.0° | 0.0° |
| HAK | NAK | HAL | HAM | 120.0° | 120.0° |
