81U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.36Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.36Å | 1.39Å | Aromatic |
| CAF | CAN | doub | 1.41Å | 1.42Å | Aromatic |
| CAE | CAM | doub | 1.41Å | 1.42Å | Aromatic |
| CAN | CAM | sing | 1.47Å | 1.37Å | Aromatic |
| CAN | NAJ | sing | 1.33Å | 1.37Å | Aromatic |
| CAM | NAI | sing | 1.33Å | 1.36Å | Aromatic |
| NAJ | CAP | doub | 1.33Å | 1.38Å | Aromatic |
| NAI | CAO | doub | 1.33Å | 1.36Å | Aromatic |
| CAP | CAO | sing | 1.47Å | 1.37Å | Aromatic |
| CAP | CAH | sing | 1.41Å | 1.43Å | Aromatic |
| CAO | CAG | sing | 1.41Å | 1.42Å | Aromatic |
| CAH | CAL | doub | 1.36Å | 1.40Å | Aromatic |
| CAG | CAK | doub | 1.36Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.41Å | 1.41Å | Aromatic |
| CAL | OAB | sing | 1.36Å | 1.40Å | |
| CAK | NAA | sing | 1.39Å | 1.45Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAF | 120.3° | 121.7° |
| CAD | CAC | CAE | 119.8° | 121.7° |
| CAC | CAD | H4 | 119.8° | 119.1° |
| CAD | CAC | H5 | 120.1° | 119.2° |
| CAD | CAF | CAN | 120.0° | 119.6° |
| CAD | CAF | H3 | 120.0° | 120.2° |
| CAF | CAD | H4 | 119.8° | 119.1° |
| CAC | CAE | CAM | 119.6° | 119.6° |
| CAE | CAC | H5 | 120.1° | 119.1° |
| CAC | CAE | H6 | 120.2° | 120.2° |
| CAF | CAN | CAM | 119.3° | 118.7° |
| CAF | CAN | NAJ | 120.5° | 121.1° |
| CAN | CAF | H3 | 120.0° | 120.2° |
| CAE | CAM | CAN | 120.9° | 118.7° |
| CAE | CAM | NAI | 119.1° | 121.1° |
| CAM | CAE | H6 | 120.2° | 120.2° |
| CAM | CAN | NAJ | 120.2° | 120.2° |
| CAN | CAM | NAI | 120.0° | 120.2° |
| CAN | NAJ | CAP | 119.0° | 119.6° |
| CAM | NAI | CAO | 120.5° | 119.6° |
| NAJ | CAP | CAO | 120.4° | 120.2° |
| NAJ | CAP | CAH | 120.5° | 120.9° |
| NAI | CAO | CAP | 119.8° | 120.2° |
| NAI | CAO | CAG | 118.9° | 120.9° |
| CAO | CAP | CAH | 119.1° | 118.9° |
| CAP | CAO | CAG | 121.3° | 118.8° |
| CAP | CAH | CAL | 119.7° | 119.7° |
| CAP | CAH | H2 | 120.1° | 120.2° |
| CAO | CAG | CAK | 119.9° | 119.6° |
| CAO | CAG | H7 | 120.1° | 120.2° |
| CAH | CAL | CAK | 120.6° | 121.5° |
| CAH | CAL | OAB | 119.8° | 119.3° |
| CAL | CAH | H2 | 120.1° | 120.1° |
| CAG | CAK | CAL | 119.5° | 121.5° |
| CAG | CAK | NAA | 119.4° | 119.3° |
| CAK | CAG | H7 | 120.1° | 120.2° |
| CAK | CAL | OAB | 119.6° | 119.3° |
| CAL | CAK | NAA | 121.1° | 119.3° |
| CAL | OAB | H1 | 109.5° | 114.0° |
| CAK | NAA | H8 | 109.5° | 120.0° |
| CAK | NAA | H9 | 109.5° | 120.0° |
| H8 | NAA | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAF | H4 | 180.0° | 179.9° |
| CAD | CAC | CAE | H5 | 180.0° | 180.0° |
| CAC | CAD | CAF | CAN | 0.3° | 0.0° |
| CAD | CAC | CAE | CAM | 0.0° | 0.0° |
| CAC | CAD | CAF | H3 | 179.7° | 180.0° |
| CAD | CAC | CAE | H6 | 180.0° | 180.0° |
| CAF | CAD | CAC | CAE | 0.1° | 0.0° |
| CAD | CAF | CAN | H3 | 180.0° | 179.9° |
| CAD | CAF | CAN | CAM | 0.4° | 0.1° |
| CAD | CAF | CAN | NAJ | 179.8° | 180.0° |
| CAF | CAD | CAC | H5 | 179.9° | 180.0° |
| CAC | CAE | CAM | H6 | 180.0° | 180.0° |
| CAC | CAE | CAM | CAN | 0.1° | 0.0° |
| CAC | CAE | CAM | NAI | 179.4° | 180.0° |
| CAE | CAC | CAD | H4 | 179.9° | 179.9° |
| CAF | CAN | CAM | CAE | 0.3° | 0.1° |
| CAF | CAN | CAM | NAJ | 179.8° | 179.9° |
| CAF | CAN | CAM | NAI | 179.6° | 180.0° |
| CAF | CAN | NAJ | CAP | 179.9° | 179.9° |
| CAN | CAF | CAD | H4 | 179.7° | 179.9° |
| CAE | CAM | CAN | NAI | 179.3° | 180.0° |
| CAE | CAM | CAN | NAJ | 179.9° | 180.0° |
| CAE | CAM | NAI | CAO | 179.7° | 180.0° |
| CAM | CAE | CAC | H5 | 180.0° | 180.0° |
| CAM | CAN | NAJ | CAP | 0.2° | 0.0° |
| CAN | CAM | NAI | CAO | 1.0° | 0.1° |
| CAM | CAN | CAF | H3 | 179.6° | 180.0° |
| CAN | CAM | CAE | H6 | 179.9° | 180.0° |
| NAJ | CAN | CAM | NAI | 0.7° | 0.1° |
| CAN | NAJ | CAP | CAO | 0.0° | 0.0° |
| CAN | NAJ | CAP | CAH | 179.9° | 180.0° |
| NAJ | CAN | CAF | H3 | 0.1° | 0.1° |
| CAM | NAI | CAO | CAP | 0.8° | 0.0° |
| CAM | NAI | CAO | CAG | 179.2° | 179.9° |
| NAI | CAM | CAE | H6 | 0.6° | 0.0° |
| NAJ | CAP | CAO | NAI | 0.3° | 0.0° |
| NAJ | CAP | CAO | CAH | 180.0° | 179.9° |
| NAJ | CAP | CAO | CAG | 179.7° | 180.0° |
| NAJ | CAP | CAH | CAL | 179.9° | 180.0° |
| NAJ | CAP | CAH | H2 | 0.1° | 0.0° |
| NAI | CAO | CAP | CAG | 180.0° | 180.0° |
| NAI | CAO | CAP | CAH | 179.8° | 180.0° |
| NAI | CAO | CAG | CAK | 179.7° | 180.0° |
| NAI | CAO | CAG | H7 | 0.3° | 0.0° |
| CAO | CAP | CAH | CAL | 0.1° | 0.1° |
| CAP | CAO | CAG | CAK | 0.3° | 0.0° |
| CAO | CAP | CAH | H2 | 179.9° | 180.0° |
| CAP | CAO | CAG | H7 | 179.7° | 180.0° |
| CAH | CAP | CAO | CAG | 0.2° | 0.1° |
| CAP | CAH | CAL | H2 | 180.0° | 179.9° |
| CAP | CAH | CAL | CAK | 0.4° | 0.1° |
| CAP | CAH | CAL | OAB | 179.7° | 179.7° |
| CAO | CAG | CAK | H7 | 180.0° | 180.0° |
| CAO | CAG | CAK | CAL | 0.1° | 0.0° |
| CAO | CAG | CAK | NAA | 179.7° | 179.7° |
| CAH | CAL | CAK | CAG | 0.3° | 0.0° |
| CAH | CAL | CAK | OAB | 179.3° | 179.8° |
| CAH | CAL | CAK | NAA | 179.4° | 179.8° |
| CAH | CAL | OAB | H1 | 180.0° | 89.8° |
| CAG | CAK | CAL | NAA | 179.6° | 179.7° |
| CAG | CAK | CAL | OAB | 179.6° | 179.7° |
| CAG | CAK | NAA | H8 | 180.0° | 179.7° |
| CAG | CAK | NAA | H9 | 60.0° | 0.2° |
| CAK | CAL | OAB | H1 | 0.7° | 90.0° |
| CAK | CAL | CAH | H2 | 179.6° | 180.0° |
| CAL | CAK | CAG | H7 | 179.9° | 180.0° |
| CAL | CAK | NAA | H8 | 0.4° | 0.0° |
| CAL | CAK | NAA | H9 | 119.7° | 179.9° |
| OAB | CAL | CAK | NAA | 0.0° | 0.0° |
| OAB | CAL | CAH | H2 | 0.3° | 0.3° |
| NAA | CAK | CAG | H7 | 0.3° | 0.3° |
| CAK | NAA | H8 | H9 | 120.0° | 179.9° |
| H3 | CAF | CAD | H4 | 0.3° | 0.0° |
| H4 | CAD | CAC | H5 | 0.1° | 0.0° |
| H5 | CAC | CAE | H6 | 0.0° | 0.1° |
