MQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAF | doub | 1.36Å | 1.40Å | Aromatic |
| CAD | CAJ | sing | 1.40Å | 1.42Å | Aromatic |
| CAF | CAL | sing | 1.41Å | 1.39Å | Aromatic |
| NAB | CAJ | sing | 1.40Å | 1.37Å | |
| CAJ | CAG | doub | 1.38Å | 1.36Å | Aromatic |
| CAL | NAH | doub | 1.34Å | 1.42Å | Aromatic |
| CAL | CAK | sing | 1.42Å | 1.40Å | Aromatic |
| NAH | CAI | sing | 1.31Å | 1.34Å | Aromatic |
| CAG | CAK | sing | 1.40Å | 1.42Å | Aromatic |
| CAK | CAE | doub | 1.41Å | 1.38Å | Aromatic |
| CAI | CAA | sing | 1.51Å | 1.48Å | |
| CAI | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| CAE | CAC | sing | 1.37Å | 1.44Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| NAB | H7 | sing | 0.97Å | 1.00Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAD | CAJ | 117.4° | 121.0° |
| CAD | CAF | CAL | 121.1° | 120.0° |
| CAD | CAF | H4 | 119.4° | 120.0° |
| CAF | CAD | H5 | 121.3° | 119.5° |
| CAD | CAJ | NAB | 111.6° | 119.7° |
| CAD | CAJ | CAG | 121.2° | 120.6° |
| CAJ | CAD | H5 | 121.3° | 119.5° |
| CAF | CAL | NAH | 120.5° | 120.9° |
| CAF | CAL | CAK | 121.2° | 119.3° |
| CAL | CAF | H4 | 119.5° | 120.0° |
| NAB | CAJ | CAG | 127.2° | 119.7° |
| CAJ | NAB | H6 | 109.5° | 120.0° |
| CAJ | NAB | H7 | 109.5° | 120.0° |
| CAJ | CAG | CAK | 121.8° | 119.5° |
| CAJ | CAG | H8 | 119.1° | 120.2° |
| NAH | CAL | CAK | 118.2° | 119.8° |
| CAL | NAH | CAI | 123.6° | 121.4° |
| CAL | CAK | CAG | 117.1° | 119.7° |
| CAL | CAK | CAE | 118.4° | 119.1° |
| NAH | CAI | CAA | 118.1° | 119.1° |
| NAH | CAI | CAC | 119.7° | 121.7° |
| CAG | CAK | CAE | 124.2° | 121.3° |
| CAK | CAG | H8 | 119.1° | 120.3° |
| CAK | CAE | CAC | 122.7° | 118.1° |
| CAK | CAE | H9 | 118.6° | 121.0° |
| CAA | CAI | CAC | 122.2° | 119.2° |
| CAI | CAA | H1 | 109.5° | 109.5° |
| CAI | CAA | H2 | 109.5° | 109.5° |
| CAI | CAA | H3 | 109.5° | 109.5° |
| CAI | CAC | CAE | 117.2° | 119.9° |
| CAI | CAC | H10 | 121.4° | 120.0° |
| CAC | CAE | H9 | 118.7° | 120.9° |
| CAE | CAC | H10 | 121.4° | 120.1° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H6 | NAB | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAD | CAJ | H5 | 180.0° | 180.0° |
| CAD | CAF | CAL | H4 | 180.0° | 180.0° |
| CAF | CAD | CAJ | NAB | 179.9° | 180.0° |
| CAF | CAD | CAJ | CAG | 0.4° | 0.0° |
| CAD | CAF | CAL | NAH | 178.9° | 180.0° |
| CAD | CAF | CAL | CAK | 2.5° | 0.0° |
| CAJ | CAD | CAF | CAL | 0.4° | 0.0° |
| CAD | CAJ | NAB | CAG | 179.5° | 180.0° |
| CAD | CAJ | CAG | CAK | 2.6° | 0.0° |
| CAJ | CAD | CAF | H4 | 179.6° | 180.0° |
| CAD | CAJ | NAB | H6 | 180.0° | 0.0° |
| CAD | CAJ | NAB | H7 | 60.0° | 180.0° |
| CAD | CAJ | CAG | H8 | 177.4° | 180.0° |
| CAF | CAL | NAH | CAK | 176.5° | 180.0° |
| CAF | CAL | NAH | CAI | 179.8° | 180.0° |
| CAF | CAL | CAK | CAG | 5.3° | 0.0° |
| CAF | CAL | CAK | CAE | 179.3° | 180.0° |
| CAL | CAF | CAD | H5 | 179.6° | 180.0° |
| NAB | CAJ | CAG | CAK | 176.8° | 180.0° |
| NAB | CAJ | CAD | H5 | 0.1° | 0.0° |
| CAJ | NAB | H6 | H7 | 120.1° | 179.9° |
| NAB | CAJ | CAG | H8 | 3.2° | 0.0° |
| CAJ | CAG | CAK | CAL | 5.4° | 0.0° |
| CAJ | CAG | CAK | H8 | 180.0° | 180.0° |
| CAJ | CAG | CAK | CAE | 178.9° | 180.0° |
| CAG | CAJ | CAD | H5 | 179.6° | 180.0° |
| CAG | CAJ | NAB | H6 | 0.5° | 180.0° |
| CAG | CAJ | NAB | H7 | 119.5° | 0.0° |
| NAH | CAL | CAK | CAG | 178.3° | 180.0° |
| NAH | CAL | CAK | CAE | 4.3° | 0.0° |
| CAL | NAH | CAI | CAA | 178.6° | 180.0° |
| CAL | NAH | CAI | CAC | 2.6° | 0.3° |
| NAH | CAL | CAF | H4 | 1.1° | 0.0° |
| CAK | CAL | NAH | CAI | 3.4° | 0.0° |
| CAL | CAK | CAG | CAE | 173.6° | 180.0° |
| CAL | CAK | CAE | CAC | 4.8° | 0.3° |
| CAK | CAL | CAF | H4 | 177.5° | 180.0° |
| CAL | CAK | CAG | H8 | 174.6° | 180.0° |
| CAL | CAK | CAE | H9 | 175.2° | 180.0° |
| NAH | CAI | CAA | CAC | 178.7° | 179.7° |
| NAH | CAI | CAC | CAE | 2.7° | 0.6° |
| NAH | CAI | CAA | H1 | 0.0° | 89.7° |
| NAH | CAI | CAA | H2 | 120.0° | 30.3° |
| NAH | CAI | CAA | H3 | 120.0° | 150.3° |
| NAH | CAI | CAC | H10 | 177.3° | 179.6° |
| CAG | CAK | CAE | CAC | 178.3° | 179.7° |
| CAG | CAK | CAE | H9 | 1.7° | 0.0° |
| CAK | CAE | CAC | CAI | 4.0° | 0.6° |
| CAK | CAE | CAC | H9 | 180.0° | 179.7° |
| CAE | CAK | CAG | H8 | 1.1° | 0.0° |
| CAK | CAE | CAC | H10 | 176.0° | 179.7° |
| CAA | CAI | CAC | CAE | 178.6° | 179.7° |
| CAI | CAA | H1 | H2 | 120.0° | 120.0° |
| CAI | CAA | H1 | H3 | 120.0° | 120.0° |
| CAI | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAI | CAC | H10 | 1.4° | 0.1° |
| CAI | CAC | CAE | H10 | 180.0° | 179.8° |
| CAC | CAI | CAA | H1 | 178.7° | 90.0° |
| CAC | CAI | CAA | H2 | 58.7° | 150.0° |
| CAC | CAI | CAA | H3 | 61.2° | 30.0° |
| CAI | CAC | CAE | H9 | 176.0° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAF | CAD | H5 | 0.4° | 0.1° |
| H9 | CAE | CAC | H10 | 4.0° | 0.0° |
