0XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAC | CAD | doub | 1.31Å | 1.36Å | Aromatic |
| NAC | OAB | sing | 1.21Å | 1.33Å | Aromatic |
| CAE | CAD | sing | 1.45Å | 1.43Å | Aromatic |
| CAE | CAF | doub | 1.36Å | 1.36Å | Aromatic |
| CAD | CAK | sing | 1.49Å | 1.45Å | Aromatic |
| OAB | NAJ | sing | 1.21Å | 1.33Å | Aromatic |
| CAF | CAM | sing | 1.41Å | 1.44Å | Aromatic |
| FAR | CAQ | sing | 1.35Å | 1.32Å | |
| CAQ | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | NAJ | doub | 1.31Å | 1.36Å | Aromatic |
| CAK | CAL | sing | 1.40Å | 1.44Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.36Å | 1.38Å | Aromatic |
| CAM | NAN | sing | 1.39Å | 1.37Å | |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | NAT | sing | 1.48Å | 1.49Å | |
| CAO | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAO | NAN | sing | 1.40Å | 1.39Å | |
| NAT | OAS | sing | 1.22Å | 1.21Å | |
| NAT | OAU | doub | 1.22Å | 1.20Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | NAC | OAB | 106.2° | 109.1° |
| NAC | CAD | CAE | 133.6° | 138.7° |
| NAC | CAD | CAK | 107.1° | 102.9° |
| NAC | OAB | NAJ | 113.8° | 116.4° |
| CAD | CAE | CAF | 118.8° | 118.8° |
| CAE | CAD | CAK | 119.3° | 118.4° |
| CAD | CAE | HAE | 120.6° | 120.6° |
| CAE | CAF | CAM | 123.4° | 121.8° |
| CAE | CAF | HAF | 118.3° | 119.1° |
| CAF | CAE | HAE | 120.6° | 120.6° |
| CAD | CAK | NAJ | 106.2° | 102.6° |
| CAD | CAK | CAL | 119.3° | 118.7° |
| OAB | NAJ | CAK | 106.7° | 109.0° |
| CAF | CAM | CAL | 119.0° | 122.4° |
| CAF | CAM | NAN | 117.1° | 118.8° |
| CAM | CAF | HAF | 118.3° | 119.1° |
| FAR | CAQ | CAI | 119.5° | 120.0° |
| FAR | CAQ | CAP | 118.9° | 120.0° |
| CAI | CAQ | CAP | 121.6° | 120.1° |
| CAQ | CAI | CAH | 117.6° | 120.1° |
| CAQ | CAI | HAI | 121.2° | 119.9° |
| CAQ | CAP | CAO | 119.6° | 119.9° |
| CAQ | CAP | HAP | 120.2° | 120.1° |
| NAJ | CAK | CAL | 134.5° | 138.7° |
| CAK | CAL | CAM | 120.2° | 119.9° |
| CAK | CAL | NAT | 118.5° | 120.0° |
| CAI | CAH | CAG | 121.3° | 120.1° |
| CAI | CAH | HAH | 119.4° | 119.9° |
| CAH | CAI | HAI | 121.2° | 120.0° |
| CAP | CAO | CAG | 119.8° | 119.9° |
| CAP | CAO | NAN | 119.4° | 120.1° |
| CAO | CAP | HAP | 120.2° | 120.0° |
| CAL | CAM | NAN | 123.9° | 118.8° |
| CAM | CAL | NAT | 121.3° | 120.0° |
| CAM | NAN | CAO | 123.8° | 120.0° |
| CAM | NAN | HNAN | 118.1° | 120.0° |
| CAH | CAG | CAO | 120.0° | 120.0° |
| CAG | CAH | HAH | 119.3° | 120.0° |
| CAH | CAG | HAG | 120.0° | 120.0° |
| CAL | NAT | OAS | 119.7° | 120.0° |
| CAL | NAT | OAU | 118.0° | 120.0° |
| CAG | CAO | NAN | 120.7° | 120.1° |
| CAO | CAG | HAG | 120.0° | 120.0° |
| CAO | NAN | HNAN | 118.1° | 120.0° |
| OAS | NAT | OAU | 122.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAC | CAD | CAE | CAK | 179.3° | 179.7° |
| NAC | CAD | CAE | CAF | 178.5° | 180.0° |
| CAD | NAC | OAB | NAJ | 0.9° | 0.3° |
| NAC | CAD | CAK | NAJ | 0.3° | 0.2° |
| NAC | CAD | CAK | CAL | 179.4° | 179.7° |
| NAC | CAD | CAE | HAE | 1.5° | 0.2° |
| OAB | NAC | CAD | CAE | 179.7° | 180.0° |
| OAB | NAC | CAD | CAK | 0.3° | 0.3° |
| NAC | OAB | NAJ | CAK | 1.0° | 0.2° |
| CAD | CAE | CAF | HAE | 180.0° | 179.8° |
| CAD | CAE | CAF | CAM | 1.6° | 0.0° |
| CAE | CAD | CAK | NAJ | 179.2° | 180.0° |
| CAE | CAD | CAK | CAL | 0.1° | 0.5° |
| CAD | CAE | CAF | HAF | 178.4° | 180.0° |
| CAF | CAE | CAD | CAK | 0.9° | 0.3° |
| CAE | CAF | CAM | HAF | 180.0° | 179.9° |
| CAE | CAF | CAM | CAL | 1.7° | 0.0° |
| CAE | CAF | CAM | NAN | 179.1° | 179.7° |
| CAD | CAK | NAJ | OAB | 0.7° | 0.0° |
| CAD | CAK | NAJ | CAL | 178.9° | 179.3° |
| CAD | CAK | CAL | CAM | 0.1° | 0.5° |
| CAD | CAK | CAL | NAT | 179.8° | 179.4° |
| CAK | CAD | CAE | HAE | 179.2° | 180.0° |
| OAB | NAJ | CAK | CAL | 179.7° | 179.4° |
| CAF | CAM | CAL | CAK | 0.8° | 0.3° |
| CAF | CAM | CAL | NAN | 179.2° | 179.7° |
| CAF | CAM | CAL | NAT | 179.1° | 179.7° |
| CAF | CAM | NAN | CAO | 0.1° | 8.0° |
| CAF | CAM | NAN | HNAN | 179.8° | 172.0° |
| CAM | CAF | CAE | HAE | 178.4° | 179.8° |
| FAR | CAQ | CAI | CAP | 179.9° | 180.0° |
| FAR | CAQ | CAI | CAH | 180.0° | 180.0° |
| FAR | CAQ | CAP | CAO | 179.0° | 179.8° |
| FAR | CAQ | CAI | HAI | 0.0° | 0.0° |
| FAR | CAQ | CAP | HAP | 1.0° | 0.0° |
| CAQ | CAI | CAH | HAI | 180.0° | 180.0° |
| CAI | CAQ | CAP | CAO | 0.9° | 0.2° |
| CAQ | CAI | CAH | CAG | 0.8° | 0.0° |
| CAQ | CAI | CAH | HAH | 179.2° | 179.7° |
| CAI | CAQ | CAP | HAP | 179.1° | 180.0° |
| CAP | CAQ | CAI | CAH | 0.0° | 0.0° |
| CAQ | CAP | CAO | HAP | 180.0° | 179.8° |
| CAQ | CAP | CAO | CAG | 1.1° | 0.5° |
| CAQ | CAP | CAO | NAN | 179.3° | 180.0° |
| CAP | CAQ | CAI | HAI | 179.9° | 180.0° |
| NAJ | CAK | CAL | CAM | 179.0° | 179.8° |
| NAJ | CAK | CAL | NAT | 1.0° | 0.2° |
| CAK | CAL | CAM | NAT | 180.0° | 180.0° |
| CAK | CAL | CAM | NAN | 180.0° | 180.0° |
| CAK | CAL | NAT | OAS | 0.2° | 90.0° |
| CAK | CAL | NAT | OAU | 179.6° | 90.0° |
| CAI | CAH | CAG | HAH | 180.0° | 179.7° |
| CAI | CAH | CAG | CAO | 0.6° | 0.3° |
| CAI | CAH | CAG | HAG | 179.4° | 179.8° |
| CAP | CAO | NAN | CAM | 72.2° | 136.7° |
| CAP | CAO | CAG | CAH | 0.4° | 0.5° |
| CAP | CAO | CAG | NAN | 178.2° | 179.5° |
| CAP | CAO | CAG | HAG | 179.6° | 179.6° |
| CAP | CAO | NAN | HNAN | 107.8° | 43.3° |
| CAL | CAM | NAN | CAO | 179.3° | 172.3° |
| CAM | CAL | NAT | OAS | 179.8° | 90.0° |
| CAM | CAL | NAT | OAU | 0.4° | 90.0° |
| CAL | CAM | NAN | HNAN | 0.6° | 7.6° |
| CAL | CAM | CAF | HAF | 178.3° | 180.0° |
| NAN | CAM | CAL | NAT | 0.1° | 0.0° |
| CAM | NAN | CAO | CAG | 109.7° | 43.8° |
| CAM | NAN | CAO | HNAN | 180.0° | 180.0° |
| NAN | CAM | CAF | HAF | 0.9° | 0.3° |
| CAH | CAG | CAO | HAG | 180.0° | 179.9° |
| CAH | CAG | CAO | NAN | 178.6° | 180.0° |
| CAG | CAH | CAI | HAI | 179.2° | 179.9° |
| CAL | NAT | OAS | OAU | 179.8° | 180.0° |
| CAO | CAG | CAH | HAH | 179.4° | 180.0° |
| CAG | CAO | CAP | HAP | 178.9° | 179.7° |
| CAG | CAO | NAN | HNAN | 70.4° | 136.2° |
| NAN | CAO | CAG | HAG | 1.5° | 0.0° |
| NAN | CAO | CAP | HAP | 0.7° | 0.2° |
| HAH | CAH | CAG | HAG | 0.6° | 0.1° |
| HAH | CAH | CAI | HAI | 0.8° | 0.2° |
| HAF | CAF | CAE | HAE | 1.6° | 0.3° |
