RAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | sing | 1.54Å | 1.51Å | |
| CAH | CAI | sing | 1.54Å | 1.51Å | |
| CAG | CAE | sing | 1.51Å | 1.38Å | |
| CAE | CAD | sing | 1.38Å | 1.33Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.34Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.33Å | Aromatic |
| CAF | CAI | sing | 1.51Å | 1.41Å | |
| CAI | NAJ | sing | 1.47Å | 1.46Å | |
| NAJ | CAK | sing | 1.47Å | 1.47Å | |
| CAK | CAL | sing | 1.47Å | 1.34Å | |
| CAL | CAM | trip | 1.17Å | 0.99Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| NAJ | HAJ | sing | 1.01Å | 1.00Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAH | CAI | 98.7° | 102.5° |
| CAH | CAG | CAE | 108.4° | 105.1° |
| CAG | CAH | HAH1 | 112.1° | 110.8° |
| CAG | CAH | HAH2 | 112.1° | 110.8° |
| CAH | CAG | HAG1 | 109.7° | 110.3° |
| CAH | CAG | HAG2 | 109.7° | 110.3° |
| CAH | CAI | CAF | 106.8° | 105.1° |
| CAH | CAI | NAJ | 114.7° | 110.3° |
| CAI | CAH | HAH1 | 112.1° | 110.8° |
| CAI | CAH | HAH2 | 112.1° | 110.8° |
| CAH | CAI | HAI | 108.3° | 110.3° |
| CAG | CAE | CAD | 127.4° | 130.4° |
| CAG | CAE | CAF | 110.5° | 109.8° |
| CAE | CAG | HAG1 | 109.8° | 110.3° |
| CAE | CAG | HAG2 | 109.8° | 110.3° |
| CAD | CAE | CAF | 122.1° | 119.8° |
| CAE | CAD | CAC | 120.8° | 120.2° |
| CAE | CAD | HAD | 119.6° | 119.9° |
| CAE | CAF | CAA | 119.4° | 119.8° |
| CAE | CAF | CAI | 109.3° | 109.8° |
| CAD | CAC | CAB | 117.4° | 119.9° |
| CAC | CAD | HAD | 119.6° | 119.9° |
| CAD | CAC | HAC | 121.3° | 120.0° |
| CAC | CAB | CAA | 119.1° | 119.9° |
| CAB | CAC | HAC | 121.3° | 120.0° |
| CAC | CAB | HAB | 120.5° | 120.0° |
| CAB | CAA | CAF | 121.1° | 120.2° |
| CAA | CAB | HAB | 120.5° | 120.1° |
| CAB | CAA | HAA | 119.4° | 119.9° |
| CAA | CAF | CAI | 131.3° | 130.4° |
| CAF | CAA | HAA | 119.4° | 119.9° |
| CAF | CAI | NAJ | 108.1° | 110.3° |
| CAF | CAI | HAI | 109.7° | 110.3° |
| CAI | NAJ | CAK | 117.3° | 111.0° |
| NAJ | CAI | HAI | 109.1° | 110.4° |
| CAI | NAJ | HAJ | 107.5° | 111.0° |
| NAJ | CAK | CAL | 101.8° | 109.5° |
| CAK | NAJ | HAJ | 107.5° | 111.0° |
| NAJ | CAK | HAK1 | 111.3° | 109.5° |
| NAJ | CAK | HAK2 | 111.4° | 109.5° |
| CAK | CAL | CAM | 174.1° | 180.0° |
| CAL | CAK | HAK1 | 111.3° | 109.4° |
| CAL | CAK | HAK2 | 111.4° | 109.4° |
| CAL | CAM | HAM | 180.0° | 180.0° |
| HAH1 | CAH | HAH2 | 109.5° | 110.8° |
| HAG1 | CAG | HAG2 | 109.4° | 110.4° |
| HAK1 | CAK | HAK2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAH | CAI | HAH1 | 118.2° | 118.3° |
| CAG | CAH | CAI | HAH2 | 118.2° | 118.3° |
| CAH | CAG | CAE | HAG1 | 119.8° | 118.9° |
| CAH | CAG | CAE | HAG2 | 119.8° | 118.9° |
| CAH | CAG | CAE | CAD | 164.4° | 162.8° |
| CAH | CAG | CAE | CAF | 14.0° | 17.2° |
| CAG | CAH | CAI | CAF | 24.0° | 26.3° |
| CAG | CAH | CAI | NAJ | 143.7° | 145.3° |
| CAG | CAH | HAH1 | HAH2 | 125.0° | 123.5° |
| CAH | CAG | HAG1 | HAG2 | 120.5° | 122.2° |
| CAG | CAH | CAI | HAI | 94.2° | 92.5° |
| CAI | CAH | CAG | CAE | 22.8° | 26.3° |
| CAH | CAI | CAF | CAE | 17.9° | 17.2° |
| CAH | CAI | CAF | CAA | 163.5° | 162.8° |
| CAH | CAI | CAF | NAJ | 123.9° | 119.0° |
| CAH | CAI | CAF | HAI | 117.2° | 118.8° |
| CAH | CAI | NAJ | HAI | 121.7° | 122.1° |
| CAH | CAI | NAJ | CAK | 45.1° | 155.0° |
| CAI | CAH | HAH1 | HAH2 | 125.1° | 123.4° |
| CAI | CAH | CAG | HAG1 | 142.7° | 145.2° |
| CAI | CAH | CAG | HAG2 | 97.0° | 92.5° |
| CAH | CAI | NAJ | HAJ | 76.0° | 31.0° |
| CAG | CAE | CAD | CAF | 178.2° | 179.9° |
| CAG | CAE | CAD | CAC | 178.3° | 180.0° |
| CAG | CAE | CAF | CAA | 178.6° | 180.0° |
| CAG | CAE | CAF | CAI | 2.6° | 0.0° |
| CAE | CAG | CAH | HAH1 | 141.0° | 144.6° |
| CAE | CAG | CAH | HAH2 | 95.4° | 91.9° |
| CAE | CAG | HAG1 | HAG2 | 120.5° | 122.1° |
| CAG | CAE | CAD | HAD | 1.7° | 0.0° |
| CAE | CAD | CAC | HAD | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.0° |
| CAD | CAE | CAF | CAA | 0.1° | 0.0° |
| CAD | CAE | CAF | CAI | 179.0° | 179.9° |
| CAD | CAE | CAG | HAG1 | 44.5° | 43.9° |
| CAD | CAE | CAG | HAG2 | 75.8° | 78.4° |
| CAE | CAD | CAC | HAC | 180.0° | 180.0° |
| CAF | CAE | CAD | CAC | 0.1° | 0.0° |
| CAE | CAF | CAA | CAB | 0.0° | 0.0° |
| CAE | CAF | CAA | CAI | 178.5° | 179.9° |
| CAE | CAF | CAI | NAJ | 141.9° | 136.1° |
| CAF | CAE | CAG | HAG1 | 133.8° | 136.1° |
| CAF | CAE | CAG | HAG2 | 105.8° | 101.7° |
| CAE | CAF | CAI | HAI | 99.3° | 101.7° |
| CAF | CAE | CAD | HAD | 179.8° | 180.0° |
| CAE | CAF | CAA | HAA | 180.0° | 179.9° |
| CAD | CAC | CAB | HAC | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAD | CAC | CAB | HAB | 179.9° | 180.0° |
| CAC | CAB | CAA | HAB | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.1° | 0.0° |
| CAB | CAC | CAD | HAD | 180.0° | 180.0° |
| CAC | CAB | CAA | HAA | 179.8° | 179.9° |
| CAB | CAA | CAF | HAA | 180.0° | 179.9° |
| CAB | CAA | CAF | CAI | 178.5° | 180.0° |
| CAA | CAB | CAC | HAC | 179.9° | 180.0° |
| CAA | CAF | CAI | NAJ | 39.5° | 43.8° |
| CAA | CAF | CAI | HAI | 79.3° | 78.4° |
| CAF | CAA | CAB | HAB | 179.9° | 180.0° |
| CAF | CAI | NAJ | HAI | 119.2° | 122.1° |
| CAF | CAI | NAJ | CAK | 164.2° | 89.2° |
| CAF | CAI | CAH | HAH1 | 142.2° | 144.6° |
| CAF | CAI | CAH | HAH2 | 94.2° | 92.0° |
| CAI | CAF | CAA | HAA | 1.5° | 0.1° |
| CAF | CAI | NAJ | HAJ | 43.0° | 146.8° |
| CAI | NAJ | CAK | HAJ | 121.1° | 124.0° |
| CAI | NAJ | CAK | CAL | 155.5° | 180.0° |
| NAJ | CAI | CAH | HAH1 | 98.1° | 96.5° |
| NAJ | CAI | CAH | HAH2 | 25.5° | 27.0° |
| CAI | NAJ | CAK | HAK1 | 85.8° | 60.0° |
| CAI | NAJ | CAK | HAK2 | 36.7° | 60.1° |
| NAJ | CAK | CAL | HAK1 | 118.7° | 120.0° |
| NAJ | CAK | CAL | HAK2 | 118.8° | 120.0° |
| NAJ | CAK | CAL | CAM | 53.8° | 55.6° |
| CAK | NAJ | CAI | HAI | 76.6° | 32.9° |
| NAJ | CAK | HAK1 | HAK2 | 123.6° | 120.1° |
| CAL | CAK | NAJ | HAJ | 34.4° | 56.0° |
| CAL | CAK | HAK1 | HAK2 | 123.6° | 119.9° |
| CAK | CAL | CAM | HAM | 113.1° | 76.7° |
| CAM | CAL | CAK | HAK1 | 64.9° | 175.6° |
| CAM | CAL | CAK | HAK2 | 172.6° | 64.4° |
| HAH1 | CAH | CAG | HAG1 | 99.1° | 96.5° |
| HAH1 | CAH | CAG | HAG2 | 21.2° | 25.7° |
| HAH1 | CAH | CAI | HAI | 24.1° | 25.7° |
| HAH2 | CAH | CAG | HAG1 | 24.4° | 27.0° |
| HAH2 | CAH | CAG | HAG2 | 144.7° | 149.2° |
| HAH2 | CAH | CAI | HAI | 147.6° | 149.2° |
| HAI | CAI | NAJ | HAJ | 162.2° | 91.1° |
| HAD | CAD | CAC | HAC | 0.0° | 0.1° |
| HAC | CAC | CAB | HAB | 0.1° | 0.0° |
| HAB | CAB | CAA | HAA | 0.1° | 0.1° |
| HAJ | NAJ | CAK | HAK1 | 153.1° | 176.0° |
| HAJ | NAJ | CAK | HAK2 | 84.4° | 64.0° |
