BXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | NAA | sing | 1.29Å | 1.30Å | Aromatic |
| NAB | NAD | sing | 1.29Å | 1.33Å | Aromatic |
| NAA | NAC | doub | 1.29Å | 1.31Å | Aromatic |
| OAI | CAG | doub | 1.21Å | 1.18Å | |
| NAD | CAE | doub | 1.31Å | 1.29Å | Aromatic |
| NAC | CAE | sing | 1.33Å | 1.30Å | Aromatic |
| CAE | CAF | sing | 1.51Å | 1.52Å | |
| CAG | CAF | sing | 1.51Å | 1.52Å | |
| CAG | OAH | sing | 1.34Å | 1.32Å | |
| CAJ | OAH | sing | 1.45Å | 1.39Å | |
| CAJ | CAK | sing | 1.53Å | 1.52Å | |
| NAB | HAB | sing | 0.97Å | 1.00Å | |
| CAF | HAO | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAM | sing | 1.09Å | 1.10Å | |
| CAK | HAN | sing | 1.09Å | 1.10Å | |
| CAK | HAL | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | NAB | NAD | 107.9° | 109.1° |
| NAB | NAA | NAC | 109.8° | 108.7° |
| NAA | NAB | HAB | 126.0° | 125.5° |
| NAB | NAD | CAE | 104.8° | 107.9° |
| NAD | NAB | HAB | 126.1° | 125.4° |
| NAA | NAC | CAE | 104.4° | 107.4° |
| OAI | CAG | CAF | 124.3° | 120.0° |
| OAI | CAG | OAH | 127.6° | 120.0° |
| NAD | CAE | NAC | 113.0° | 106.9° |
| NAD | CAE | CAF | 123.0° | 126.6° |
| NAC | CAE | CAF | 123.9° | 126.5° |
| CAE | CAF | CAG | 115.6° | 109.5° |
| CAE | CAF | HAO | 107.9° | 109.4° |
| CAE | CAF | HAF | 107.9° | 109.4° |
| CAF | CAG | OAH | 108.1° | 120.0° |
| CAG | CAF | HAO | 107.9° | 109.5° |
| CAG | CAF | HAF | 107.9° | 109.5° |
| CAG | OAH | CAJ | 117.7° | 117.0° |
| OAH | CAJ | CAK | 109.0° | 109.5° |
| OAH | CAJ | HAJ | 109.6° | 109.5° |
| OAH | CAJ | HAK | 109.6° | 109.5° |
| CAK | CAJ | HAJ | 109.6° | 109.4° |
| CAK | CAJ | HAK | 109.6° | 109.5° |
| CAJ | CAK | HAM | 109.5° | 109.4° |
| CAJ | CAK | HAN | 109.5° | 109.4° |
| CAJ | CAK | HAL | 109.4° | 109.5° |
| HAO | CAF | HAF | 109.5° | 109.5° |
| HAJ | CAJ | HAK | 109.5° | 109.5° |
| HAM | CAK | HAN | 109.5° | 109.5° |
| HAM | CAK | HAL | 109.5° | 109.6° |
| HAN | CAK | HAL | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | NAB | NAD | HAB | 180.0° | 180.0° |
| NAA | NAB | NAD | CAE | 0.6° | 0.0° |
| NAB | NAA | NAC | CAE | 2.2° | 0.1° |
| NAD | NAB | NAA | NAC | 1.0° | 0.0° |
| NAB | NAD | CAE | NAC | 2.1° | 0.1° |
| NAB | NAD | CAE | CAF | 178.9° | 180.0° |
| NAA | NAC | CAE | NAD | 2.7° | 0.1° |
| NAA | NAC | CAE | CAF | 179.5° | 180.0° |
| NAC | NAA | NAB | HAB | 179.0° | 180.0° |
| OAI | CAG | CAF | CAE | 16.5° | 0.0° |
| OAI | CAG | CAF | OAH | 179.0° | 180.0° |
| OAI | CAG | OAH | CAJ | 4.4° | 0.0° |
| OAI | CAG | CAF | HAO | 137.4° | 120.0° |
| OAI | CAG | CAF | HAF | 104.4° | 120.0° |
| NAD | CAE | NAC | CAF | 176.8° | 179.9° |
| NAD | CAE | CAF | CAG | 102.4° | 90.0° |
| CAE | NAD | NAB | HAB | 179.3° | 180.0° |
| NAD | CAE | CAF | HAO | 18.5° | 150.0° |
| NAD | CAE | CAF | HAF | 136.7° | 30.1° |
| NAC | CAE | CAF | CAG | 81.1° | 89.9° |
| NAC | CAE | CAF | HAO | 157.9° | 30.0° |
| NAC | CAE | CAF | HAF | 39.7° | 150.0° |
| CAE | CAF | CAG | HAO | 120.9° | 119.9° |
| CAE | CAF | CAG | HAF | 120.9° | 120.0° |
| CAE | CAF | CAG | OAH | 162.5° | 180.0° |
| CAE | CAF | HAO | HAF | 117.2° | 120.0° |
| CAF | CAG | OAH | CAJ | 176.7° | 180.0° |
| CAG | CAF | HAO | HAF | 117.2° | 120.1° |
| CAG | OAH | CAJ | CAK | 177.7° | 180.0° |
| OAH | CAG | CAF | HAO | 41.6° | 60.0° |
| OAH | CAG | CAF | HAF | 76.6° | 60.0° |
| CAG | OAH | CAJ | HAJ | 57.8° | 60.0° |
| CAG | OAH | CAJ | HAK | 62.3° | 60.0° |
| OAH | CAJ | CAK | HAJ | 119.9° | 120.0° |
| OAH | CAJ | CAK | HAK | 119.9° | 120.0° |
| OAH | CAJ | HAJ | HAK | 120.2° | 120.0° |
| OAH | CAJ | CAK | HAM | 180.0° | 180.0° |
| OAH | CAJ | CAK | HAN | 60.0° | 60.0° |
| OAH | CAJ | CAK | HAL | 60.0° | 59.9° |
| CAK | CAJ | HAJ | HAK | 120.2° | 120.0° |
| CAJ | CAK | HAM | HAN | 120.0° | 119.9° |
| CAJ | CAK | HAM | HAL | 120.0° | 120.0° |
| CAJ | CAK | HAN | HAL | 120.0° | 120.0° |
| HAJ | CAJ | CAK | HAM | 60.1° | 60.1° |
| HAJ | CAJ | CAK | HAN | 179.9° | 180.0° |
| HAJ | CAJ | CAK | HAL | 59.9° | 60.0° |
| HAK | CAJ | CAK | HAM | 60.1° | 59.9° |
| HAK | CAJ | CAK | HAN | 59.9° | 60.0° |
| HAK | CAJ | CAK | HAL | 179.9° | 180.0° |
| HAM | CAK | HAN | HAL | 120.0° | 120.1° |
