AOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAD | trip | 1.14Å | 1.14Å | |
| CAD | CAR | sing | 1.43Å | 1.50Å | |
| CAR | CAU | sing | 1.47Å | 1.35Å | Aromatic |
| CAR | CAQ | doub | 1.39Å | 1.37Å | Aromatic |
| CAU | CAS | sing | 1.41Å | 1.39Å | |
| CAU | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | OAC | doub | 1.22Å | 1.24Å | |
| CAS | NAM | sing | 1.35Å | 1.35Å | |
| NAM | CAO | sing | 1.36Å | 1.37Å | |
| CAO | NAB | sing | 1.37Å | 1.39Å | |
| CAO | NAL | doub | 1.31Å | 1.35Å | |
| NAL | CAT | sing | 1.34Å | 1.34Å | |
| CAT | NAN | sing | 1.37Å | 1.38Å | Aromatic |
| NAN | CAQ | sing | 1.37Å | 1.39Å | Aromatic |
| CAQ | CAF | sing | 1.42Å | 1.48Å | |
| CAF | CAE | doub | 1.35Å | 1.36Å | |
| CAE | CAP | sing | 1.47Å | 1.51Å | |
| CAP | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAP | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| NAM | HAM | sing | 0.97Å | 1.00Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å | |
| NAN | HAN | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAD | CAR | 179.5° | 180.0° |
| CAD | CAR | CAU | 132.7° | 127.0° |
| CAD | CAR | CAQ | 118.0° | 127.0° |
| CAU | CAR | CAQ | 109.3° | 106.0° |
| CAR | CAU | CAS | 137.3° | 134.2° |
| CAR | CAU | CAT | 105.9° | 106.6° |
| CAR | CAQ | NAN | 109.8° | 108.8° |
| CAR | CAQ | CAF | 124.5° | 125.6° |
| CAS | CAU | CAT | 116.7° | 119.2° |
| CAU | CAS | OAC | 125.9° | 120.9° |
| CAU | CAS | NAM | 118.5° | 118.2° |
| CAU | CAT | NAL | 124.6° | 119.0° |
| CAU | CAT | NAN | 111.0° | 108.2° |
| OAC | CAS | NAM | 115.6° | 120.9° |
| CAS | NAM | CAO | 122.2° | 120.1° |
| CAS | NAM | HAM | 118.9° | 119.9° |
| NAM | CAO | NAB | 119.7° | 118.9° |
| NAM | CAO | NAL | 120.9° | 122.1° |
| CAO | NAM | HAM | 118.9° | 120.0° |
| NAB | CAO | NAL | 119.3° | 119.0° |
| CAO | NAB | HAB1 | 120.0° | 120.0° |
| CAO | NAB | HAB2 | 120.0° | 120.0° |
| CAO | NAL | CAT | 117.0° | 121.3° |
| NAL | CAT | NAN | 124.4° | 132.8° |
| CAT | NAN | CAQ | 104.0° | 110.5° |
| CAT | NAN | HAN | 128.0° | 124.8° |
| NAN | CAQ | CAF | 125.8° | 125.6° |
| CAQ | NAN | HAN | 128.0° | 124.8° |
| CAQ | CAF | CAE | 119.3° | 120.0° |
| CAQ | CAF | HAF | 120.4° | 120.0° |
| CAF | CAE | CAP | 121.6° | 120.0° |
| CAE | CAF | HAF | 120.3° | 120.0° |
| CAF | CAE | HAE | 119.2° | 120.0° |
| CAE | CAP | CAJ | 119.1° | 120.2° |
| CAE | CAP | CAK | 122.5° | 120.2° |
| CAP | CAE | HAE | 119.2° | 120.0° |
| CAJ | CAP | CAK | 118.4° | 119.6° |
| CAP | CAJ | CAH | 121.9° | 119.9° |
| CAP | CAJ | HAJ | 119.0° | 120.1° |
| CAP | CAK | CAI | 120.2° | 119.8° |
| CAP | CAK | HAK | 119.9° | 120.0° |
| CAJ | CAH | CAG | 119.3° | 120.1° |
| CAH | CAJ | HAJ | 119.0° | 120.0° |
| CAJ | CAH | HAH | 120.3° | 120.0° |
| CAH | CAG | CAI | 119.4° | 120.4° |
| CAG | CAH | HAH | 120.4° | 119.9° |
| CAH | CAG | HAG | 120.3° | 119.8° |
| CAG | CAI | CAK | 120.8° | 120.2° |
| CAI | CAG | HAG | 120.3° | 119.9° |
| CAG | CAI | HAI | 119.6° | 119.9° |
| CAI | CAK | HAK | 119.9° | 120.1° |
| CAK | CAI | HAI | 119.6° | 120.0° |
| HAB1 | NAB | HAB2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAD | CAR | CAU | 151.2° | 61.2° |
| NAA | CAD | CAR | CAQ | 29.6° | 119.1° |
| CAD | CAR | CAU | CAQ | 179.2° | 179.7° |
| CAD | CAR | CAU | CAS | 2.0° | 0.1° |
| CAD | CAR | CAU | CAT | 179.4° | 180.0° |
| CAD | CAR | CAQ | NAN | 179.8° | 179.9° |
| CAD | CAR | CAQ | CAF | 0.5° | 0.0° |
| CAR | CAU | CAS | CAT | 177.3° | 180.0° |
| CAR | CAU | CAS | OAC | 3.7° | 0.1° |
| CAR | CAU | CAS | NAM | 179.0° | 180.0° |
| CAR | CAU | CAT | NAL | 179.5° | 180.0° |
| CAR | CAU | CAT | NAN | 1.5° | 0.0° |
| CAU | CAR | CAQ | NAN | 0.8° | 0.3° |
| CAU | CAR | CAQ | CAF | 179.8° | 179.7° |
| CAQ | CAR | CAU | CAS | 178.8° | 179.8° |
| CAQ | CAR | CAU | CAT | 1.4° | 0.2° |
| CAR | CAQ | NAN | CAT | 0.1° | 0.3° |
| CAR | CAQ | NAN | CAF | 179.3° | 180.0° |
| CAR | CAQ | CAF | CAE | 151.8° | 180.0° |
| CAR | CAQ | NAN | HAN | 179.9° | 179.8° |
| CAR | CAQ | CAF | HAF | 28.2° | 0.1° |
| CAU | CAS | OAC | NAM | 177.4° | 179.9° |
| CAU | CAS | NAM | CAO | 1.0° | 0.1° |
| CAS | CAU | CAT | NAL | 2.4° | 0.1° |
| CAS | CAU | CAT | NAN | 179.5° | 180.0° |
| CAU | CAS | NAM | HAM | 179.0° | 180.0° |
| CAT | CAU | CAS | OAC | 179.1° | 180.0° |
| CAT | CAU | CAS | NAM | 1.8° | 0.1° |
| CAU | CAT | NAL | CAO | 0.3° | 0.0° |
| CAU | CAT | NAL | NAN | 177.8° | 180.0° |
| CAU | CAT | NAN | CAQ | 0.9° | 0.2° |
| CAU | CAT | NAN | HAN | 179.1° | 180.0° |
| OAC | CAS | NAM | CAO | 176.6° | 180.0° |
| OAC | CAS | NAM | HAM | 3.4° | 0.0° |
| CAS | NAM | CAO | HAM | 180.0° | 180.0° |
| CAS | NAM | CAO | NAB | 179.9° | 180.0° |
| CAS | NAM | CAO | NAL | 3.3° | 0.0° |
| NAM | CAO | NAB | NAL | 176.9° | 180.0° |
| NAM | CAO | NAL | CAT | 2.6° | 0.0° |
| NAM | CAO | NAB | HAB1 | 176.9° | 0.0° |
| NAM | CAO | NAB | HAB2 | 3.1° | 180.0° |
| NAB | CAO | NAL | CAT | 179.4° | 180.0° |
| NAB | CAO | NAM | HAM | 0.1° | 0.0° |
| CAO | NAB | HAB1 | HAB2 | 180.0° | 180.0° |
| CAO | NAL | CAT | NAN | 178.0° | 180.0° |
| NAL | CAO | NAM | HAM | 176.7° | 180.0° |
| NAL | CAO | NAB | HAB1 | 0.0° | 180.0° |
| NAL | CAO | NAB | HAB2 | 180.0° | 0.0° |
| NAL | CAT | NAN | CAQ | 179.0° | 179.8° |
| NAL | CAT | NAN | HAN | 1.1° | 0.1° |
| CAT | NAN | CAQ | HAN | 180.0° | 179.8° |
| CAT | NAN | CAQ | CAF | 179.2° | 179.7° |
| NAN | CAQ | CAF | CAE | 29.0° | 0.0° |
| NAN | CAQ | CAF | HAF | 151.0° | 179.9° |
| CAQ | CAF | CAE | HAF | 180.0° | 179.9° |
| CAQ | CAF | CAE | CAP | 163.2° | 180.0° |
| CAF | CAQ | NAN | HAN | 0.7° | 0.1° |
| CAQ | CAF | CAE | HAE | 16.8° | 0.0° |
| CAF | CAE | CAP | HAE | 180.0° | 180.0° |
| CAF | CAE | CAP | CAJ | 168.2° | 180.0° |
| CAF | CAE | CAP | CAK | 13.2° | 0.3° |
| CAE | CAP | CAJ | CAK | 178.6° | 179.7° |
| CAE | CAP | CAJ | CAH | 178.6° | 180.0° |
| CAE | CAP | CAK | CAI | 180.0° | 179.8° |
| CAP | CAE | CAF | HAF | 16.8° | 0.0° |
| CAE | CAP | CAJ | HAJ | 1.4° | 0.1° |
| CAE | CAP | CAK | HAK | 0.1° | 0.0° |
| CAP | CAJ | CAH | HAJ | 180.0° | 179.9° |
| CAP | CAJ | CAH | CAG | 2.2° | 0.1° |
| CAJ | CAP | CAK | CAI | 1.4° | 0.6° |
| CAJ | CAP | CAE | HAE | 11.7° | 0.1° |
| CAJ | CAP | CAK | HAK | 178.5° | 179.6° |
| CAP | CAJ | CAH | HAH | 177.8° | 180.0° |
| CAK | CAP | CAJ | CAH | 0.1° | 0.3° |
| CAP | CAK | CAI | CAG | 0.9° | 0.6° |
| CAP | CAK | CAI | HAK | 180.0° | 179.8° |
| CAK | CAP | CAE | HAE | 166.8° | 179.7° |
| CAK | CAP | CAJ | HAJ | 179.9° | 179.8° |
| CAP | CAK | CAI | HAI | 179.1° | 179.7° |
| CAJ | CAH | CAG | HAH | 180.0° | 179.9° |
| CAJ | CAH | CAG | CAI | 2.7° | 0.1° |
| CAJ | CAH | CAG | HAG | 177.2° | 180.0° |
| CAH | CAG | CAI | HAG | 180.0° | 179.9° |
| CAH | CAG | CAI | CAK | 1.2° | 0.3° |
| CAG | CAH | CAJ | HAJ | 177.8° | 180.0° |
| CAH | CAG | CAI | HAI | 178.8° | 180.0° |
| CAG | CAI | CAK | HAI | 180.0° | 179.7° |
| CAG | CAI | CAK | HAK | 179.1° | 179.6° |
| CAI | CAG | CAH | HAH | 177.3° | 180.0° |
| CAK | CAI | CAG | HAG | 178.7° | 179.8° |
| HAF | CAF | CAE | HAE | 163.2° | 179.9° |
| HAJ | CAJ | CAH | HAH | 2.2° | 0.1° |
| HAK | CAK | CAI | HAI | 0.9° | 0.0° |
| HAH | CAH | CAG | HAG | 2.8° | 0.1° |
| HAG | CAG | CAI | HAI | 1.3° | 0.1° |
