RKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.43Å | Aromatic |
| CAE | CAL | sing | 1.51Å | 1.59Å | |
| CAF | CLAP | sing | 1.74Å | 1.76Å | |
| CAG | CAH | sing | 1.51Å | 1.55Å | |
| CAG | CAL | sing | 1.51Å | 1.55Å | |
| CAG | OAO | doub | 1.21Å | 1.23Å | |
| CAH | CAI | sing | 1.53Å | 1.54Å | |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | CAK | sing | 1.53Å | 1.53Å | |
| CAK | CAL | sing | 1.53Å | 1.56Å | |
| CAL | NAN | sing | 1.47Å | 1.50Å | |
| CAM | NAN | sing | 1.47Å | 1.47Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAM | HAMB | sing | 1.09Å | 1.10Å | |
| NAN | HNAN | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAC | 120.4° | 120.0° |
| CAA | CAB | CAD | 118.7° | 120.0° |
| CAB | CAA | HAA | 119.8° | 120.0° |
| CAA | CAB | HAB | 120.6° | 120.0° |
| CAA | CAC | CAE | 122.6° | 120.0° |
| CAC | CAA | HAA | 119.8° | 120.0° |
| CAA | CAC | HAC | 118.7° | 120.0° |
| CAB | CAD | CAF | 121.9° | 120.0° |
| CAD | CAB | HAB | 120.6° | 120.0° |
| CAB | CAD | HAD | 119.1° | 120.0° |
| CAC | CAE | CAF | 116.3° | 120.0° |
| CAC | CAE | CAL | 119.0° | 120.0° |
| CAE | CAC | HAC | 118.7° | 120.0° |
| CAD | CAF | CAE | 120.1° | 120.0° |
| CAD | CAF | CLAP | 114.9° | 120.0° |
| CAF | CAD | HAD | 119.1° | 120.1° |
| CAF | CAE | CAL | 124.7° | 120.0° |
| CAE | CAF | CLAP | 125.1° | 120.0° |
| CAE | CAL | CAG | 120.3° | 109.7° |
| CAE | CAL | CAK | 105.1° | 109.6° |
| CAE | CAL | NAN | 105.2° | 109.6° |
| CAH | CAG | CAL | 115.0° | 118.3° |
| CAH | CAG | OAO | 120.5° | 120.8° |
| CAG | CAH | CAI | 113.4° | 108.5° |
| CAG | CAH | HAH | 108.2° | 109.6° |
| CAG | CAH | HAHA | 108.2° | 109.6° |
| CAL | CAG | OAO | 123.9° | 120.8° |
| CAG | CAL | CAK | 108.7° | 108.5° |
| CAG | CAL | NAN | 104.7° | 109.6° |
| CAH | CAI | CAJ | 111.5° | 109.4° |
| CAI | CAH | HAH | 108.2° | 109.6° |
| CAI | CAH | HAHA | 108.2° | 109.6° |
| CAH | CAI | HAI | 108.8° | 109.5° |
| CAH | CAI | HAIA | 108.8° | 109.4° |
| CAI | CAJ | CAK | 103.5° | 109.8° |
| CAJ | CAI | HAI | 108.8° | 109.5° |
| CAJ | CAI | HAIA | 108.8° | 109.5° |
| CAI | CAJ | HAJ | 111.5° | 109.4° |
| CAI | CAJ | HAJA | 111.5° | 109.4° |
| CAJ | CAK | CAL | 120.4° | 109.4° |
| CAK | CAJ | HAJ | 111.5° | 109.4° |
| CAK | CAJ | HAJA | 111.5° | 109.4° |
| CAJ | CAK | HAK | 106.0° | 109.5° |
| CAJ | CAK | HAKA | 106.0° | 109.5° |
| CAK | CAL | NAN | 113.0° | 109.7° |
| CAL | CAK | HAK | 106.0° | 109.5° |
| CAL | CAK | HAKA | 106.0° | 109.5° |
| CAL | NAN | CAM | 118.4° | 111.0° |
| CAL | NAN | HNAN | 106.6° | 111.0° |
| NAN | CAM | HAM | 109.5° | 109.4° |
| NAN | CAM | HAMA | 109.5° | 109.5° |
| NAN | CAM | HAMB | 109.5° | 109.4° |
| CAM | NAN | HNAN | 106.6° | 111.0° |
| HAH | CAH | HAHA | 110.7° | 109.8° |
| HAI | CAI | HAIA | 110.2° | 109.5° |
| HAJ | CAJ | HAJA | 107.3° | 109.4° |
| HAK | CAK | HAKA | 112.7° | 109.6° |
| HAM | CAM | HAMA | 109.4° | 109.5° |
| HAM | CAM | HAMB | 109.5° | 109.5° |
| HAMA | CAM | HAMB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAC | HAA | 180.0° | 179.7° |
| CAA | CAB | CAD | HAB | 180.0° | 180.0° |
| CAB | CAA | CAC | CAE | 0.4° | 0.0° |
| CAA | CAB | CAD | CAF | 0.2° | 0.0° |
| CAB | CAA | CAC | HAC | 179.6° | 180.0° |
| CAA | CAB | CAD | HAD | 179.8° | 179.9° |
| CAC | CAA | CAB | CAD | 0.1° | 0.0° |
| CAA | CAC | CAE | HAC | 180.0° | 180.0° |
| CAA | CAC | CAE | CAF | 0.7° | 0.0° |
| CAA | CAC | CAE | CAL | 178.3° | 180.0° |
| CAC | CAA | CAB | HAB | 179.9° | 180.0° |
| CAB | CAD | CAF | HAD | 180.0° | 179.9° |
| CAB | CAD | CAF | CAE | 0.5° | 0.1° |
| CAB | CAD | CAF | CLAP | 179.8° | 180.0° |
| CAD | CAB | CAA | HAA | 179.9° | 179.7° |
| CAC | CAE | CAF | CAD | 0.8° | 0.0° |
| CAC | CAE | CAF | CAL | 177.5° | 180.0° |
| CAC | CAE | CAF | CLAP | 179.9° | 180.0° |
| CAC | CAE | CAL | CAG | 28.4° | 119.3° |
| CAC | CAE | CAL | CAK | 151.3° | 121.6° |
| CAC | CAE | CAL | NAN | 89.1° | 1.1° |
| CAE | CAC | CAA | HAA | 179.6° | 179.8° |
| CAD | CAF | CAE | CLAP | 179.2° | 180.0° |
| CAD | CAF | CAE | CAL | 178.2° | 180.0° |
| CAF | CAD | CAB | HAB | 179.8° | 180.0° |
| CAF | CAE | CAL | CAG | 149.0° | 60.7° |
| CAF | CAE | CAL | CAK | 26.1° | 58.4° |
| CAF | CAE | CAL | NAN | 93.4° | 178.9° |
| CAF | CAE | CAC | HAC | 179.3° | 180.0° |
| CAE | CAF | CAD | HAD | 179.5° | 180.0° |
| CAL | CAE | CAF | CLAP | 2.6° | 0.0° |
| CAE | CAL | CAG | CAH | 159.6° | 171.1° |
| CAE | CAL | CAG | CAK | 121.2° | 119.7° |
| CAE | CAL | CAG | NAN | 117.8° | 120.4° |
| CAE | CAL | CAG | OAO | 29.7° | 8.7° |
| CAE | CAL | CAK | CAJ | 179.0° | 174.4° |
| CAE | CAL | CAK | NAN | 114.2° | 120.5° |
| CAE | CAL | NAN | CAM | 173.5° | 67.0° |
| CAL | CAE | CAC | HAC | 1.7° | 0.0° |
| CAE | CAL | CAK | HAK | 61.0° | 65.7° |
| CAE | CAL | CAK | HAKA | 59.0° | 54.4° |
| CAE | CAL | NAN | HNAN | 53.5° | 57.0° |
| CLAP | CAF | CAD | HAD | 0.2° | 0.1° |
| CAH | CAG | CAL | OAO | 170.7° | 179.7° |
| CAG | CAH | CAI | HAH | 120.0° | 119.7° |
| CAG | CAH | CAI | HAHA | 120.0° | 119.7° |
| CAG | CAH | CAI | CAJ | 58.6° | 54.6° |
| CAH | CAG | CAL | CAK | 38.4° | 51.4° |
| CAH | CAG | CAL | NAN | 82.6° | 68.5° |
| CAG | CAH | HAH | HAHA | 118.4° | 120.5° |
| CAG | CAH | CAI | HAI | 178.6° | 174.6° |
| CAG | CAH | CAI | HAIA | 61.4° | 65.4° |
| CAL | CAG | CAH | CAI | 46.3° | 51.4° |
| CAG | CAL | CAK | CAJ | 48.9° | 54.6° |
| CAG | CAL | CAK | NAN | 115.8° | 119.8° |
| CAG | CAL | NAN | CAM | 58.7° | 172.6° |
| CAL | CAG | CAH | HAH | 73.7° | 68.3° |
| CAL | CAG | CAH | HAHA | 166.3° | 171.0° |
| CAG | CAL | CAK | HAK | 168.9° | 174.5° |
| CAG | CAL | CAK | HAKA | 71.1° | 65.3° |
| CAG | CAL | NAN | HNAN | 178.7° | 63.5° |
| OAO | CAG | CAH | CAI | 142.6° | 128.4° |
| OAO | CAG | CAL | CAK | 150.9° | 128.4° |
| OAO | CAG | CAL | NAN | 88.1° | 111.8° |
| OAO | CAG | CAH | HAH | 97.3° | 111.9° |
| OAO | CAG | CAH | HAHA | 22.6° | 8.7° |
| CAH | CAI | CAJ | HAI | 120.0° | 120.0° |
| CAH | CAI | CAJ | HAIA | 120.0° | 120.0° |
| CAH | CAI | CAJ | CAK | 60.4° | 63.6° |
| CAI | CAH | HAH | HAHA | 118.4° | 120.5° |
| CAH | CAI | HAI | HAIA | 119.2° | 120.0° |
| CAH | CAI | CAJ | HAJ | 59.6° | 56.5° |
| CAH | CAI | CAJ | HAJA | 179.6° | 176.3° |
| CAI | CAJ | CAK | HAJ | 120.0° | 120.1° |
| CAI | CAJ | CAK | HAJA | 120.0° | 120.1° |
| CAI | CAJ | CAK | CAL | 59.3° | 63.6° |
| CAJ | CAI | CAH | HAH | 61.4° | 65.1° |
| CAJ | CAI | CAH | HAHA | 178.7° | 174.3° |
| CAJ | CAI | HAI | HAIA | 119.1° | 120.1° |
| CAI | CAJ | HAJ | HAJA | 122.4° | 119.8° |
| CAI | CAJ | CAK | HAK | 179.3° | 176.4° |
| CAI | CAJ | CAK | HAKA | 60.7° | 56.3° |
| CAJ | CAK | CAL | HAK | 120.0° | 119.9° |
| CAJ | CAK | CAL | HAKA | 120.0° | 120.0° |
| CAJ | CAK | CAL | NAN | 66.9° | 65.2° |
| CAK | CAJ | CAI | HAI | 179.6° | 176.4° |
| CAK | CAJ | CAI | HAIA | 59.6° | 56.3° |
| CAK | CAJ | HAJ | HAJA | 122.4° | 119.8° |
| CAJ | CAK | HAK | HAKA | 115.5° | 120.1° |
| CAK | CAL | NAN | CAM | 59.4° | 53.5° |
| CAL | CAK | CAJ | HAJ | 60.7° | 56.5° |
| CAL | CAK | CAJ | HAJA | 179.3° | 176.3° |
| CAL | CAK | HAK | HAKA | 115.5° | 120.1° |
| CAK | CAL | NAN | HNAN | 60.6° | 177.4° |
| CAL | NAN | CAM | HNAN | 120.0° | 123.9° |
| NAN | CAL | CAK | HAK | 53.2° | 54.8° |
| NAN | CAL | CAK | HAKA | 173.1° | 174.9° |
| CAL | NAN | CAM | HAM | 180.0° | 171.4° |
| CAL | NAN | CAM | HAMA | 60.0° | 68.7° |
| CAL | NAN | CAM | HAMB | 60.0° | 51.4° |
| NAN | CAM | HAM | HAMA | 120.0° | 120.0° |
| NAN | CAM | HAM | HAMB | 120.0° | 120.0° |
| NAN | CAM | HAMA | HAMB | 120.0° | 120.0° |
| HAA | CAA | CAB | HAB | 0.1° | 0.2° |
| HAA | CAA | CAC | HAC | 0.4° | 0.3° |
| HAB | CAB | CAD | HAD | 0.2° | 0.1° |
| HAH | CAH | CAI | HAI | 58.6° | 54.9° |
| HAH | CAH | CAI | HAIA | 178.6° | 174.9° |
| HAHA | CAH | CAI | HAI | 61.4° | 65.7° |
| HAHA | CAH | CAI | HAIA | 58.7° | 54.3° |
| HAI | CAI | CAJ | HAJ | 60.4° | 63.5° |
| HAI | CAI | CAJ | HAJA | 59.6° | 56.3° |
| HAIA | CAI | CAJ | HAJ | 179.6° | 176.5° |
| HAIA | CAI | CAJ | HAJA | 60.4° | 63.7° |
| HAJ | CAJ | CAK | HAK | 59.3° | 63.4° |
| HAJ | CAJ | CAK | HAKA | 179.3° | 176.5° |
| HAJA | CAJ | CAK | HAK | 60.7° | 56.4° |
| HAJA | CAJ | CAK | HAKA | 59.3° | 63.7° |
| HAM | CAM | HAMA | HAMB | 120.0° | 120.1° |
| HAM | CAM | NAN | HNAN | 60.0° | 47.5° |
| HAMA | CAM | NAN | HNAN | 180.0° | 167.5° |
| HAMB | CAM | NAN | HNAN | 60.0° | 72.5° |
