DQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAC | CAH | sing | 1.76Å | 1.81Å | |
| CAH | CAE | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAD | sing | 1.39Å | 1.37Å | Aromatic |
| CAE | CAK | sing | 1.39Å | 1.36Å | Aromatic |
| CAD | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.40Å | 1.38Å | Aromatic |
| CAK | SAG | sing | 1.76Å | 1.71Å | Aromatic |
| CAJ | CAL | sing | 1.42Å | 1.34Å | Aromatic |
| CAJ | OAB | sing | 1.36Å | 1.41Å | |
| CAL | NAF | sing | 1.35Å | 1.34Å | Aromatic |
| SAG | CAI | sing | 1.76Å | 1.71Å | Aromatic |
| NAF | CAI | doub | 1.29Å | 1.35Å | Aromatic |
| CAI | NAA | sing | 1.38Å | 1.33Å | |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| OAB | H2 | sing | 0.97Å | 0.95Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| NAA | H4 | sing | 0.97Å | 1.00Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| SAC | H6 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAC | CAH | CAE | 121.0° | 120.0° |
| SAC | CAH | CAD | 116.7° | 120.1° |
| CAH | SAC | H6 | 102.0° | 103.0° |
| CAE | CAH | CAD | 122.2° | 119.9° |
| CAH | CAE | CAK | 119.2° | 120.2° |
| CAH | CAE | H5 | 120.4° | 120.0° |
| CAH | CAD | CAJ | 117.2° | 120.4° |
| CAH | CAD | H1 | 121.4° | 119.8° |
| CAE | CAK | CAL | 119.5° | 120.5° |
| CAE | CAK | SAG | 131.1° | 131.1° |
| CAK | CAE | H5 | 120.4° | 119.9° |
| CAD | CAJ | CAL | 120.9° | 120.5° |
| CAD | CAJ | OAB | 118.5° | 119.8° |
| CAJ | CAD | H1 | 121.4° | 119.8° |
| CAL | CAK | SAG | 109.3° | 108.4° |
| CAK | CAL | CAJ | 120.9° | 118.4° |
| CAK | CAL | NAF | 113.5° | 112.9° |
| CAK | SAG | CAI | 92.3° | 90.5° |
| CAL | CAJ | OAB | 120.6° | 119.7° |
| CAJ | CAL | NAF | 125.6° | 128.6° |
| CAJ | OAB | H2 | 109.5° | 114.0° |
| CAL | NAF | CAI | 115.1° | 117.8° |
| SAG | CAI | NAF | 109.7° | 110.4° |
| SAG | CAI | NAA | 122.4° | 124.8° |
| NAF | CAI | NAA | 127.9° | 124.8° |
| CAI | NAA | H3 | 109.5° | 120.0° |
| CAI | NAA | H4 | 109.4° | 120.0° |
| H3 | NAA | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAC | CAH | CAE | CAD | 178.7° | 179.4° |
| SAC | CAH | CAE | CAK | 179.4° | 180.0° |
| SAC | CAH | CAD | CAJ | 177.4° | 179.9° |
| SAC | CAH | CAD | H1 | 2.6° | 0.3° |
| SAC | CAH | CAE | H5 | 0.6° | 0.3° |
| CAH | CAE | CAK | H5 | 180.0° | 179.7° |
| CAE | CAH | CAD | CAJ | 3.8° | 0.5° |
| CAH | CAE | CAK | CAL | 1.2° | 0.3° |
| CAH | CAE | CAK | SAG | 178.4° | 179.7° |
| CAE | CAH | CAD | H1 | 176.2° | 179.7° |
| CAE | CAH | SAC | H6 | 180.0° | 90.0° |
| CAD | CAH | CAE | CAK | 1.8° | 0.6° |
| CAH | CAD | CAJ | H1 | 180.0° | 179.8° |
| CAH | CAD | CAJ | CAL | 2.9° | 0.2° |
| CAH | CAD | CAJ | OAB | 179.1° | 179.8° |
| CAD | CAH | CAE | H5 | 178.2° | 179.7° |
| CAD | CAH | SAC | H6 | 1.2° | 90.6° |
| CAE | CAK | CAL | SAG | 177.8° | 180.0° |
| CAE | CAK | CAL | CAJ | 2.0° | 0.0° |
| CAE | CAK | CAL | NAF | 177.6° | 180.0° |
| CAE | CAK | SAG | CAI | 177.2° | 179.9° |
| CAD | CAJ | CAL | CAK | 0.0° | 0.1° |
| CAD | CAJ | CAL | OAB | 178.0° | 179.9° |
| CAD | CAJ | CAL | NAF | 179.6° | 180.0° |
| CAD | CAJ | OAB | H2 | 180.0° | 90.0° |
| CAK | CAL | CAJ | NAF | 179.6° | 180.0° |
| CAK | CAL | CAJ | OAB | 178.0° | 180.0° |
| CAL | CAK | SAG | CAI | 0.2° | 0.0° |
| CAK | CAL | NAF | CAI | 0.0° | 0.0° |
| CAL | CAK | CAE | H5 | 178.8° | 179.9° |
| SAG | CAK | CAL | CAJ | 179.8° | 180.0° |
| SAG | CAK | CAL | NAF | 0.2° | 0.0° |
| CAK | SAG | CAI | NAF | 0.2° | 0.0° |
| CAK | SAG | CAI | NAA | 178.1° | 180.0° |
| SAG | CAK | CAE | H5 | 1.6° | 0.0° |
| CAJ | CAL | NAF | CAI | 179.7° | 180.0° |
| CAL | CAJ | CAD | H1 | 177.1° | 180.0° |
| CAL | CAJ | OAB | H2 | 1.9° | 89.9° |
| OAB | CAJ | CAL | NAF | 2.4° | 0.0° |
| OAB | CAJ | CAD | H1 | 0.9° | 0.1° |
| CAL | NAF | CAI | SAG | 0.1° | 0.0° |
| CAL | NAF | CAI | NAA | 178.1° | 180.0° |
| SAG | CAI | NAF | NAA | 178.2° | 179.9° |
| SAG | CAI | NAA | H3 | 0.0° | 180.0° |
| SAG | CAI | NAA | H4 | 120.0° | 0.1° |
| NAF | CAI | NAA | H3 | 178.0° | 0.1° |
| NAF | CAI | NAA | H4 | 58.0° | 180.0° |
| CAI | NAA | H3 | H4 | 120.0° | 180.0° |
