BWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | CAL | doub | 1.22Å | 1.25Å | |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.40Å | 1.37Å | Aromatic |
| NAC | NAA | sing | 1.29Å | 1.34Å | Aromatic |
| NAC | NAE | doub | 1.29Å | 1.38Å | Aromatic |
| NAA | NAB | sing | 1.29Å | 1.34Å | Aromatic |
| NAE | CAD | sing | 1.34Å | 1.34Å | Aromatic |
| NAB | CAD | doub | 1.32Å | 1.35Å | Aromatic |
| CAD | CAF | sing | 1.48Å | 1.33Å | |
| CAL | CAG | sing | 1.48Å | 1.43Å | |
| CAL | NAN | sing | 1.35Å | 1.34Å | |
| CAF | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CAI | doub | 1.40Å | 1.38Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| NAO | NAN | sing | 1.37Å | 1.37Å | |
| NAA | HAA | sing | 0.97Å | 1.00Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAN | HAN | sing | 0.97Å | 1.00Å | |
| NAO | HAQ | sing | 1.01Å | 1.00Å | |
| NAO | HAZ | sing | 1.01Å | 1.00Å | |
| NAO | HAP | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAL | CAG | 123.0° | 120.0° |
| OAM | CAL | NAN | 121.7° | 120.1° |
| CAH | CAJ | CAF | 122.9° | 120.0° |
| CAJ | CAH | CAG | 122.4° | 120.0° |
| CAH | CAJ | HAJ | 118.6° | 120.0° |
| CAJ | CAH | HAH | 118.8° | 120.0° |
| CAJ | CAF | CAD | 122.2° | 119.9° |
| CAJ | CAF | CAK | 116.3° | 120.1° |
| CAF | CAJ | HAJ | 118.6° | 120.0° |
| CAH | CAG | CAL | 121.2° | 120.0° |
| CAH | CAG | CAI | 114.4° | 119.9° |
| CAG | CAH | HAH | 118.8° | 120.0° |
| NAA | NAC | NAE | 109.3° | 108.9° |
| NAC | NAA | NAB | 107.1° | 109.4° |
| NAC | NAA | HAA | 126.4° | 125.3° |
| NAC | NAE | CAD | 105.6° | 107.3° |
| NAA | NAB | CAD | 108.4° | 107.8° |
| NAB | NAA | HAA | 126.4° | 125.3° |
| NAE | CAD | NAB | 109.3° | 106.6° |
| NAE | CAD | CAF | 129.8° | 126.6° |
| NAB | CAD | CAF | 119.9° | 126.7° |
| CAD | CAF | CAK | 121.4° | 120.0° |
| CAG | CAL | NAN | 115.2° | 120.0° |
| CAL | CAG | CAI | 124.3° | 120.0° |
| CAL | NAN | NAO | 119.1° | 119.9° |
| CAL | NAN | HAN | 120.4° | 120.0° |
| CAF | CAK | CAI | 119.1° | 120.0° |
| CAF | CAK | HAK | 120.5° | 120.0° |
| CAG | CAI | CAK | 124.9° | 120.0° |
| CAG | CAI | HAI | 117.5° | 120.0° |
| CAI | CAK | HAK | 120.5° | 120.0° |
| CAK | CAI | HAI | 117.5° | 120.0° |
| NAO | NAN | HAN | 120.5° | 120.0° |
| NAN | NAO | HAQ | 109.5° | 109.5° |
| NAN | NAO | HAZ | 109.4° | 109.5° |
| NAN | NAO | HAP | 109.5° | 109.5° |
| HAQ | NAO | HAZ | 109.5° | 109.4° |
| HAQ | NAO | HAP | 109.5° | 109.5° |
| HAZ | NAO | HAP | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAL | CAG | CAH | 39.3° | 0.0° |
| OAM | CAL | CAG | NAN | 176.5° | 180.0° |
| OAM | CAL | CAG | CAI | 137.6° | 179.7° |
| OAM | CAL | NAN | NAO | 0.2° | 0.0° |
| OAM | CAL | NAN | HAN | 179.8° | 180.0° |
| CAH | CAJ | CAF | HAJ | 180.0° | 180.0° |
| CAJ | CAH | CAG | HAH | 180.0° | 180.0° |
| CAH | CAJ | CAF | CAD | 174.8° | 180.0° |
| CAJ | CAH | CAG | CAL | 177.2° | 180.0° |
| CAH | CAJ | CAF | CAK | 1.9° | 0.3° |
| CAJ | CAH | CAG | CAI | 0.0° | 0.2° |
| CAF | CAJ | CAH | CAG | 1.1° | 0.0° |
| CAJ | CAF | CAD | NAE | 22.5° | 179.7° |
| CAJ | CAF | CAD | NAB | 145.4° | 0.3° |
| CAJ | CAF | CAD | CAK | 176.5° | 179.7° |
| CAJ | CAF | CAK | CAI | 1.6° | 0.3° |
| CAJ | CAF | CAK | HAK | 178.4° | 179.7° |
| CAF | CAJ | CAH | HAH | 178.9° | 180.0° |
| CAH | CAG | CAL | CAI | 176.9° | 179.8° |
| CAH | CAG | CAL | NAN | 144.2° | 179.9° |
| CAH | CAG | CAI | CAK | 0.2° | 0.2° |
| CAH | CAG | CAI | HAI | 179.8° | 179.8° |
| CAG | CAH | CAJ | HAJ | 178.9° | 180.0° |
| NAC | NAA | NAB | HAA | 180.0° | 180.0° |
| NAA | NAC | NAE | CAD | 4.5° | 0.0° |
| NAC | NAA | NAB | CAD | 2.6° | 0.0° |
| NAE | NAC | NAA | NAB | 1.2° | 0.0° |
| NAC | NAE | CAD | NAB | 6.1° | 0.0° |
| NAC | NAE | CAD | CAF | 175.0° | 180.0° |
| NAE | NAC | NAA | HAA | 178.8° | 180.0° |
| NAA | NAB | CAD | NAE | 5.6° | 0.0° |
| NAA | NAB | CAD | CAF | 175.8° | 180.0° |
| NAE | CAD | NAB | CAF | 170.1° | 180.0° |
| NAE | CAD | CAF | CAK | 161.0° | 0.0° |
| NAB | CAD | CAF | CAK | 31.1° | 180.0° |
| CAD | NAB | NAA | HAA | 177.4° | 180.0° |
| CAD | CAF | CAK | CAI | 175.1° | 180.0° |
| CAD | CAF | CAK | HAK | 4.9° | 0.1° |
| CAD | CAF | CAJ | HAJ | 5.2° | 0.0° |
| CAL | CAG | CAI | CAK | 176.9° | 180.0° |
| CAG | CAL | NAN | NAO | 176.3° | 180.0° |
| CAL | CAG | CAI | HAI | 3.1° | 0.0° |
| CAL | CAG | CAH | HAH | 2.7° | 0.0° |
| CAG | CAL | NAN | HAN | 3.6° | 0.0° |
| NAN | CAL | CAG | CAI | 38.9° | 0.3° |
| CAL | NAN | NAO | HAN | 180.0° | 180.0° |
| CAL | NAN | NAO | HAQ | 180.0° | 60.0° |
| CAL | NAN | NAO | HAZ | 60.0° | 60.0° |
| CAL | NAN | NAO | HAP | 60.0° | 180.0° |
| CAF | CAK | CAI | CAG | 0.6° | 0.0° |
| CAF | CAK | CAI | HAK | 180.0° | 179.9° |
| CAF | CAK | CAI | HAI | 179.3° | 179.9° |
| CAK | CAF | CAJ | HAJ | 178.1° | 179.7° |
| CAG | CAI | CAK | HAI | 180.0° | 180.0° |
| CAG | CAI | CAK | HAK | 179.4° | 180.0° |
| CAI | CAG | CAH | HAH | 179.9° | 179.7° |
| NAN | NAO | HAQ | HAZ | 120.0° | 120.1° |
| NAN | NAO | HAQ | HAP | 120.0° | 120.0° |
| NAN | NAO | HAZ | HAP | 120.0° | 120.0° |
| HAK | CAK | CAI | HAI | 0.6° | 0.0° |
| HAJ | CAJ | CAH | HAH | 1.1° | 0.0° |
| HAN | NAN | NAO | HAQ | 0.0° | 120.0° |
| HAN | NAN | NAO | HAZ | 120.0° | 120.0° |
| HAN | NAN | NAO | HAP | 120.0° | 0.0° |
| HAQ | NAO | HAZ | HAP | 120.0° | 120.0° |
