0LO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.48Å | 1.39Å | |
| CAO | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAM | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | NAK | doub | 1.32Å | 1.32Å | Aromatic |
| CAM | CAL | sing | 1.48Å | 1.53Å | |
| CAM | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| OAA | CAL | doub | 1.22Å | 1.25Å | |
| NAK | CAH | sing | 1.32Å | 1.32Å | Aromatic |
| CAL | OAB | sing | 1.35Å | 1.25Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| OAB | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAC | CAD | 120.1° | 120.3° |
| CAC | CAE | CAG | 119.8° | 120.1° |
| CAE | CAC | H3 | 119.9° | 119.9° |
| CAC | CAE | H4 | 120.1° | 119.9° |
| CAC | CAD | CAF | 120.1° | 120.1° |
| CAC | CAD | H2 | 120.0° | 119.9° |
| CAD | CAC | H3 | 120.0° | 119.9° |
| CAE | CAG | CAN | 120.2° | 119.9° |
| CAG | CAE | H4 | 120.1° | 120.0° |
| CAE | CAG | H5 | 119.9° | 120.1° |
| CAD | CAF | CAN | 119.9° | 119.9° |
| CAD | CAF | H1 | 120.1° | 120.0° |
| CAF | CAD | H2 | 120.0° | 120.0° |
| CAG | CAN | CAF | 120.0° | 119.8° |
| CAG | CAN | CAO | 120.0° | 120.1° |
| CAN | CAG | H5 | 119.9° | 120.0° |
| CAF | CAN | CAO | 120.1° | 120.1° |
| CAN | CAF | H1 | 120.0° | 120.1° |
| CAN | CAO | CAJ | 120.2° | 120.5° |
| CAN | CAO | CAI | 120.5° | 120.4° |
| CAJ | CAO | CAI | 119.3° | 119.1° |
| CAO | CAJ | CAM | 118.3° | 118.2° |
| CAO | CAJ | H6 | 120.9° | 121.0° |
| CAO | CAI | NAK | 120.7° | 120.9° |
| CAO | CAI | H7 | 119.6° | 119.6° |
| CAJ | CAM | CAL | 120.1° | 120.5° |
| CAJ | CAM | CAH | 119.5° | 119.0° |
| CAM | CAJ | H6 | 120.9° | 120.9° |
| CAI | NAK | CAH | 121.5° | 122.0° |
| NAK | CAI | H7 | 119.6° | 119.5° |
| CAL | CAM | CAH | 120.4° | 120.5° |
| CAM | CAL | OAA | 117.6° | 120.0° |
| CAM | CAL | OAB | 117.9° | 120.0° |
| CAM | CAH | NAK | 120.7° | 120.9° |
| CAM | CAH | H8 | 119.6° | 119.6° |
| OAA | CAL | OAB | 124.5° | 120.0° |
| NAK | CAH | H8 | 119.7° | 119.6° |
| CAL | OAB | H9 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAC | CAD | H3 | 180.0° | 179.9° |
| CAC | CAE | CAG | H4 | 180.0° | 179.9° |
| CAE | CAC | CAD | CAF | 0.1° | 0.0° |
| CAC | CAE | CAG | CAN | 0.0° | 0.0° |
| CAE | CAC | CAD | H2 | 179.9° | 179.9° |
| CAC | CAE | CAG | H5 | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 0.1° | 0.0° |
| CAC | CAD | CAF | H2 | 180.0° | 179.9° |
| CAC | CAD | CAF | CAN | 0.1° | 0.0° |
| CAC | CAD | CAF | H1 | 180.0° | 179.7° |
| CAD | CAC | CAE | H4 | 180.0° | 180.0° |
| CAE | CAG | CAN | H5 | 180.0° | 180.0° |
| CAE | CAG | CAN | CAF | 0.0° | 0.0° |
| CAE | CAG | CAN | CAO | 179.9° | 179.7° |
| CAG | CAE | CAC | H3 | 179.9° | 180.0° |
| CAD | CAF | CAN | CAG | 0.0° | 0.0° |
| CAD | CAF | CAN | H1 | 180.0° | 179.7° |
| CAD | CAF | CAN | CAO | 179.9° | 179.7° |
| CAF | CAD | CAC | H3 | 179.9° | 179.9° |
| CAG | CAN | CAF | CAO | 179.9° | 179.7° |
| CAG | CAN | CAO | CAJ | 2.7° | 0.3° |
| CAG | CAN | CAO | CAI | 177.5° | 179.5° |
| CAG | CAN | CAF | H1 | 180.0° | 179.7° |
| CAN | CAG | CAE | H4 | 180.0° | 180.0° |
| CAF | CAN | CAO | CAJ | 177.2° | 180.0° |
| CAF | CAN | CAO | CAI | 2.6° | 0.2° |
| CAN | CAF | CAD | H2 | 179.9° | 180.0° |
| CAF | CAN | CAG | H5 | 180.0° | 180.0° |
| CAN | CAO | CAJ | CAI | 179.8° | 179.8° |
| CAN | CAO | CAJ | CAM | 179.9° | 180.0° |
| CAN | CAO | CAI | NAK | 179.9° | 180.0° |
| CAO | CAN | CAF | H1 | 0.1° | 0.0° |
| CAO | CAN | CAG | H5 | 0.1° | 0.3° |
| CAN | CAO | CAJ | H6 | 0.1° | 0.0° |
| CAN | CAO | CAI | H7 | 0.1° | 0.0° |
| CAO | CAJ | CAM | H6 | 180.0° | 179.9° |
| CAJ | CAO | CAI | NAK | 0.2° | 0.2° |
| CAO | CAJ | CAM | CAL | 179.9° | 180.0° |
| CAO | CAJ | CAM | CAH | 0.0° | 0.0° |
| CAJ | CAO | CAI | H7 | 179.9° | 179.7° |
| CAI | CAO | CAJ | CAM | 0.1° | 0.3° |
| CAO | CAI | NAK | H7 | 180.0° | 179.9° |
| CAO | CAI | NAK | CAH | 0.1° | 0.1° |
| CAI | CAO | CAJ | H6 | 179.8° | 179.8° |
| CAJ | CAM | CAL | CAH | 180.0° | 180.0° |
| CAJ | CAM | CAL | OAA | 52.0° | 0.1° |
| CAJ | CAM | CAH | NAK | 0.1° | 0.3° |
| CAJ | CAM | CAL | OAB | 127.9° | 180.0° |
| CAJ | CAM | CAH | H8 | 179.9° | 179.9° |
| CAI | NAK | CAH | CAM | 0.0° | 0.3° |
| CAI | NAK | CAH | H8 | 180.0° | 180.0° |
| CAM | CAL | OAA | OAB | 179.9° | 179.9° |
| CAL | CAM | CAH | NAK | 180.0° | 179.7° |
| CAL | CAM | CAJ | H6 | 0.1° | 0.1° |
| CAL | CAM | CAH | H8 | 0.0° | 0.0° |
| CAM | CAL | OAB | H9 | 179.9° | 180.0° |
| CAH | CAM | CAL | OAA | 128.0° | 180.0° |
| CAM | CAH | NAK | H8 | 180.0° | 179.7° |
| CAH | CAM | CAL | OAB | 52.2° | 0.0° |
| CAH | CAM | CAJ | H6 | 179.9° | 180.0° |
| OAA | CAL | OAB | H9 | 0.0° | 0.1° |
| CAH | NAK | CAI | H7 | 179.9° | 180.0° |
| H1 | CAF | CAD | H2 | 0.0° | 0.4° |
| H2 | CAD | CAC | H3 | 0.1° | 0.0° |
| H3 | CAC | CAE | H4 | 0.0° | 0.1° |
| H4 | CAE | CAG | H5 | 0.0° | 0.1° |
