259
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | SAH | sing | 1.81Å | 1.78Å | |
| SAH | CAI | sing | 1.76Å | 1.74Å | |
| CAI | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | NAK | sing | 1.48Å | 1.33Å | |
| CAJ | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| NAK | OAC | sing | 1.22Å | 1.40Å | |
| NAK | OAB | doub | 1.22Å | 1.40Å | |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | 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) |
| CAA | SAH | CAI | 105.2° | 103.0° |
| SAH | CAA | HAA1 | 109.5° | 109.5° |
| SAH | CAA | HAA2 | 109.4° | 109.5° |
| SAH | CAA | HAA3 | 109.5° | 109.4° |
| SAH | CAI | CAD | 118.9° | 120.1° |
| SAH | CAI | CAE | 120.5° | 120.1° |
| CAD | CAI | CAE | 120.6° | 119.8° |
| CAI | CAD | CAF | 119.5° | 119.9° |
| CAI | CAD | HAD | 120.2° | 120.0° |
| CAI | CAE | CAG | 119.7° | 119.9° |
| CAI | CAE | HAE | 120.2° | 120.0° |
| CAD | CAF | CAJ | 120.3° | 120.1° |
| CAF | CAD | HAD | 120.2° | 120.1° |
| CAD | CAF | HAF | 119.9° | 120.0° |
| CAF | CAJ | NAK | 118.4° | 119.9° |
| CAF | CAJ | CAG | 120.5° | 120.2° |
| CAJ | CAF | HAF | 119.8° | 120.0° |
| NAK | CAJ | CAG | 121.1° | 120.0° |
| CAJ | NAK | OAC | 120.2° | 120.0° |
| CAJ | NAK | OAB | 119.9° | 120.0° |
| CAJ | CAG | CAE | 119.4° | 120.1° |
| CAJ | CAG | HAG | 120.3° | 119.9° |
| OAC | NAK | OAB | 119.8° | 120.0° |
| CAE | CAG | HAG | 120.3° | 120.0° |
| CAG | CAE | HAE | 120.1° | 120.1° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | SAH | CAI | CAD | 159.3° | 180.0° |
| CAA | SAH | CAI | CAE | 19.5° | 0.2° |
| SAH | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| SAH | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| SAH | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| SAH | CAI | CAD | CAE | 178.7° | 179.8° |
| SAH | CAI | CAD | CAF | 178.6° | 180.0° |
| SAH | CAI | CAE | CAG | 178.3° | 179.7° |
| CAI | SAH | CAA | HAA1 | 44.3° | 60.1° |
| CAI | SAH | CAA | HAA2 | 75.7° | 60.0° |
| CAI | SAH | CAA | HAA3 | 164.3° | 180.0° |
| SAH | CAI | CAD | HAD | 1.4° | 0.0° |
| SAH | CAI | CAE | HAE | 1.7° | 0.0° |
| CAI | CAD | CAF | HAD | 180.0° | 180.0° |
| CAI | CAD | CAF | CAJ | 0.1° | 0.1° |
| CAD | CAI | CAE | CAG | 0.4° | 0.5° |
| CAI | CAD | CAF | HAF | 179.9° | 180.0° |
| CAD | CAI | CAE | HAE | 179.6° | 179.8° |
| CAE | CAI | CAD | CAF | 0.1° | 0.2° |
| CAI | CAE | CAG | CAJ | 0.7° | 0.6° |
| CAI | CAE | CAG | HAE | 180.0° | 179.7° |
| CAE | CAI | CAD | HAD | 179.9° | 179.8° |
| CAI | CAE | CAG | HAG | 179.3° | 179.8° |
| CAD | CAF | CAJ | HAF | 180.0° | 179.9° |
| CAD | CAF | CAJ | NAK | 179.0° | 179.9° |
| CAD | CAF | CAJ | CAG | 0.4° | 0.0° |
| CAF | CAJ | NAK | CAG | 178.6° | 180.0° |
| CAF | CAJ | NAK | OAC | 170.5° | 0.1° |
| CAF | CAJ | NAK | OAB | 7.0° | 180.0° |
| CAF | CAJ | CAG | CAE | 0.7° | 0.3° |
| CAJ | CAF | CAD | HAD | 179.9° | 180.0° |
| CAF | CAJ | CAG | HAG | 179.3° | 180.0° |
| CAJ | NAK | OAC | OAB | 177.4° | 179.9° |
| NAK | CAJ | CAG | CAE | 179.2° | 179.8° |
| NAK | CAJ | CAF | HAF | 1.0° | 0.0° |
| NAK | CAJ | CAG | HAG | 0.8° | 0.1° |
| CAG | CAJ | NAK | OAC | 8.1° | 180.0° |
| CAG | CAJ | NAK | OAB | 174.5° | 0.1° |
| CAJ | CAG | CAE | HAG | 180.0° | 179.7° |
| CAG | CAJ | CAF | HAF | 179.6° | 180.0° |
| CAJ | CAG | CAE | HAE | 179.3° | 179.7° |
| HAA1 | CAA | HAA2 | HAA3 | 119.9° | 120.0° |
| HAD | CAD | CAF | HAF | 0.1° | 0.0° |
| HAG | CAG | CAE | HAE | 0.7° | 0.0° |
