0P6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAF | sing | 1.36Å | 1.39Å | Aromatic |
| CAD | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | OAB | sing | 1.36Å | 1.36Å | |
| CAJ | CAL | doub | 1.41Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.42Å | 1.40Å | Aromatic |
| CAK | CAG | sing | 1.41Å | 1.40Å | Aromatic |
| CAL | NAH | sing | 1.34Å | 1.35Å | Aromatic |
| CAG | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| NAH | CAI | doub | 1.32Å | 1.35Å | Aromatic |
| CAE | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | NAA | sing | 1.39Å | 1.33Å | |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| OAB | H6 | sing | 0.97Å | 0.95Å | |
| NAA | H7 | sing | 0.97Å | 1.00Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAF | 119.2° | 120.9° |
| CAC | CAD | CAJ | 120.2° | 120.8° |
| CAD | CAC | H4 | 120.4° | 119.5° |
| CAC | CAD | H5 | 119.9° | 119.6° |
| CAC | CAF | CAK | 120.4° | 119.9° |
| CAC | CAF | H3 | 119.8° | 120.1° |
| CAF | CAC | H4 | 120.4° | 119.6° |
| CAD | CAJ | OAB | 121.4° | 120.2° |
| CAD | CAJ | CAL | 121.4° | 119.6° |
| CAJ | CAD | H5 | 119.9° | 119.6° |
| CAF | CAK | CAL | 120.6° | 119.7° |
| CAF | CAK | CAG | 120.1° | 121.2° |
| CAK | CAF | H3 | 119.8° | 120.0° |
| OAB | CAJ | CAL | 117.2° | 120.2° |
| CAJ | OAB | H6 | 109.5° | 114.0° |
| CAJ | CAL | CAK | 118.2° | 119.1° |
| CAJ | CAL | NAH | 121.2° | 121.0° |
| CAL | CAK | CAG | 119.3° | 119.1° |
| CAK | CAL | NAH | 120.6° | 120.0° |
| CAK | CAG | CAE | 119.1° | 118.3° |
| CAK | CAG | H2 | 120.4° | 120.8° |
| CAL | NAH | CAI | 120.9° | 121.3° |
| CAG | CAE | CAI | 119.3° | 119.8° |
| CAG | CAE | H1 | 120.3° | 120.1° |
| CAE | CAG | H2 | 120.4° | 120.8° |
| NAH | CAI | CAE | 120.8° | 121.5° |
| NAH | CAI | NAA | 120.6° | 119.3° |
| CAE | CAI | NAA | 118.6° | 119.2° |
| CAI | CAE | H1 | 120.4° | 120.0° |
| CAI | NAA | H7 | 109.5° | 120.0° |
| CAI | NAA | H8 | 109.5° | 120.0° |
| H7 | NAA | H8 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAF | H4 | 180.0° | 179.9° |
| CAC | CAD | CAJ | H5 | 180.0° | 180.0° |
| CAD | CAC | CAF | CAK | 0.4° | 0.1° |
| CAC | CAD | CAJ | OAB | 179.4° | 180.0° |
| CAC | CAD | CAJ | CAL | 0.7° | 0.0° |
| CAD | CAC | CAF | H3 | 179.6° | 180.0° |
| CAF | CAC | CAD | CAJ | 0.9° | 0.1° |
| CAC | CAF | CAK | H3 | 180.0° | 179.9° |
| CAC | CAF | CAK | CAL | 0.4° | 0.0° |
| CAC | CAF | CAK | CAG | 179.9° | 180.0° |
| CAF | CAC | CAD | H5 | 179.1° | 180.0° |
| CAD | CAJ | OAB | CAL | 179.9° | 179.9° |
| CAD | CAJ | CAL | CAK | 0.1° | 0.1° |
| CAD | CAJ | CAL | NAH | 179.1° | 180.0° |
| CAJ | CAD | CAC | H4 | 179.1° | 180.0° |
| CAD | CAJ | OAB | H6 | 180.0° | 90.1° |
| CAF | CAK | CAL | CAJ | 0.7° | 0.1° |
| CAF | CAK | CAL | CAG | 179.5° | 180.0° |
| CAF | CAK | CAL | NAH | 179.7° | 180.0° |
| CAF | CAK | CAG | CAE | 179.8° | 180.0° |
| CAF | CAK | CAG | H2 | 0.2° | 0.0° |
| CAK | CAF | CAC | H4 | 179.6° | 180.0° |
| OAB | CAJ | CAL | CAK | 179.8° | 180.0° |
| OAB | CAJ | CAL | NAH | 0.7° | 0.0° |
| OAB | CAJ | CAD | H5 | 0.6° | 0.0° |
| CAJ | CAL | CAK | NAH | 179.1° | 179.9° |
| CAJ | CAL | CAK | CAG | 179.8° | 180.0° |
| CAJ | CAL | NAH | CAI | 179.4° | 180.0° |
| CAL | CAJ | CAD | H5 | 179.3° | 179.9° |
| CAL | CAJ | OAB | H6 | 0.1° | 89.9° |
| CAL | CAK | CAG | CAE | 0.7° | 0.0° |
| CAK | CAL | NAH | CAI | 0.3° | 0.0° |
| CAL | CAK | CAG | H2 | 179.3° | 180.0° |
| CAL | CAK | CAF | H3 | 179.6° | 179.9° |
| CAG | CAK | CAL | NAH | 0.8° | 0.0° |
| CAK | CAG | CAE | H2 | 180.0° | 179.9° |
| CAK | CAG | CAE | CAI | 0.2° | 0.0° |
| CAK | CAG | CAE | H1 | 179.8° | 179.7° |
| CAG | CAK | CAF | H3 | 0.1° | 0.0° |
| CAL | NAH | CAI | CAE | 0.2° | 0.1° |
| CAL | NAH | CAI | NAA | 180.0° | 179.7° |
| CAG | CAE | CAI | NAH | 0.3° | 0.0° |
| CAG | CAE | CAI | H1 | 180.0° | 179.7° |
| CAG | CAE | CAI | NAA | 179.9° | 179.7° |
| NAH | CAI | CAE | NAA | 179.8° | 179.7° |
| NAH | CAI | CAE | H1 | 179.7° | 179.7° |
| NAH | CAI | NAA | H7 | 0.0° | 179.7° |
| NAH | CAI | NAA | H8 | 120.0° | 0.3° |
| CAI | CAE | CAG | H2 | 179.8° | 180.0° |
| CAE | CAI | NAA | H7 | 179.8° | 0.0° |
| CAE | CAI | NAA | H8 | 59.8° | 179.9° |
| NAA | CAI | CAE | H1 | 0.1° | 0.0° |
| CAI | NAA | H7 | H8 | 120.0° | 180.0° |
| H1 | CAE | CAG | H2 | 0.2° | 0.3° |
| H3 | CAF | CAC | H4 | 0.4° | 0.1° |
| H4 | CAC | CAD | H5 | 0.9° | 0.1° |
