HRM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAL | sing | 1.51Å | 1.52Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAL | NAH | doub | 1.32Å | 1.35Å | Aromatic |
| CAL | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| NAH | CAC | sing | 1.32Å | 1.35Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAO | CAP | doub | 1.41Å | 1.41Å | Aromatic |
| CAO | CAN | sing | 1.47Å | 1.38Å | Aromatic |
| CAP | NAI | sing | 1.38Å | 1.34Å | Aromatic |
| NAI | CAM | sing | 1.38Å | 1.34Å | Aromatic |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| CAM | CAG | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAN | sing | 1.40Å | 1.37Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAN | CAF | doub | 1.39Å | 1.43Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | CAK | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAK | OAJ | sing | 1.36Å | 1.37Å | |
| OAJ | CAA | sing | 1.43Å | 1.46Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAB | HAB1 | 109.5° | 109.4° |
| CAL | CAB | HAB2 | 109.5° | 109.5° |
| CAL | CAB | HAB3 | 109.4° | 109.5° |
| CAB | CAL | NAH | 116.9° | 119.7° |
| CAB | CAL | CAP | 123.3° | 119.7° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| NAH | CAL | CAP | 119.7° | 120.6° |
| CAL | NAH | CAC | 123.3° | 122.4° |
| CAL | CAP | CAO | 118.6° | 118.5° |
| CAL | CAP | NAI | 134.7° | 133.3° |
| NAH | CAC | CAE | 119.7° | 121.0° |
| NAH | CAC | HAC | 120.1° | 119.5° |
| CAE | CAC | HAC | 120.2° | 119.5° |
| CAC | CAE | CAO | 118.3° | 118.7° |
| CAC | CAE | HAE | 120.9° | 120.6° |
| CAO | CAE | HAE | 120.8° | 120.7° |
| CAE | CAO | CAP | 120.3° | 118.8° |
| CAE | CAO | CAN | 131.2° | 134.6° |
| CAP | CAO | CAN | 108.4° | 106.6° |
| CAO | CAP | NAI | 106.7° | 108.2° |
| CAO | CAN | CAM | 105.2° | 106.4° |
| CAO | CAN | CAF | 131.1° | 133.5° |
| CAP | NAI | CAM | 109.0° | 110.3° |
| CAP | NAI | HNAI | 125.5° | 124.9° |
| CAM | NAI | HNAI | 125.5° | 124.8° |
| NAI | CAM | CAG | 130.2° | 132.2° |
| NAI | CAM | CAN | 110.7° | 108.4° |
| CAG | CAM | CAN | 119.1° | 119.4° |
| CAM | CAG | CAK | 118.7° | 120.0° |
| CAM | CAG | HAG | 120.7° | 120.0° |
| CAM | CAN | CAF | 123.7° | 120.0° |
| CAK | CAG | HAG | 120.7° | 120.0° |
| CAG | CAK | CAD | 123.6° | 120.5° |
| CAG | CAK | OAJ | 117.9° | 119.7° |
| CAN | CAF | CAD | 117.7° | 119.9° |
| CAN | CAF | HAF | 121.1° | 120.1° |
| CAD | CAF | HAF | 121.1° | 120.0° |
| CAF | CAD | CAK | 117.1° | 120.2° |
| CAF | CAD | HAD | 121.4° | 119.9° |
| CAK | CAD | HAD | 121.5° | 119.9° |
| CAD | CAK | OAJ | 118.5° | 119.8° |
| CAK | OAJ | CAA | 117.2° | 117.0° |
| OAJ | CAA | HAA1 | 109.5° | 109.5° |
| OAJ | CAA | HAA2 | 109.4° | 109.5° |
| OAJ | CAA | HAA3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAL | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAL | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAL | NAH | CAP | 176.4° | 179.7° |
| CAB | CAL | NAH | CAC | 177.4° | 180.0° |
| CAB | CAL | CAP | CAO | 176.2° | 179.7° |
| CAB | CAL | CAP | NAI | 1.2° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAB1 | CAB | CAL | NAH | 57.7° | 90.0° |
| HAB1 | CAB | CAL | CAP | 118.5° | 90.3° |
| HAB2 | CAB | CAL | NAH | 177.7° | 150.0° |
| HAB2 | CAB | CAL | CAP | 1.4° | 29.7° |
| HAB3 | CAB | CAL | NAH | 62.3° | 30.0° |
| HAB3 | CAB | CAL | CAP | 121.5° | 149.8° |
| CAL | NAH | CAC | CAE | 0.2° | 0.0° |
| CAL | NAH | CAC | HAC | 179.8° | 179.9° |
| NAH | CAL | CAP | CAO | 0.1° | 0.5° |
| NAH | CAL | CAP | NAI | 177.3° | 179.8° |
| CAP | CAL | NAH | CAC | 1.0° | 0.3° |
| CAL | CAP | CAO | CAE | 1.7° | 0.5° |
| CAL | CAP | CAO | NAI | 178.1° | 179.7° |
| CAL | CAP | CAO | CAN | 179.4° | 179.6° |
| CAL | CAP | NAI | CAM | 178.5° | 180.0° |
| CAL | CAP | NAI | HNAI | 1.4° | 0.1° |
| NAH | CAC | CAE | HAC | 180.0° | 180.0° |
| NAH | CAC | CAE | CAO | 1.6° | 0.1° |
| NAH | CAC | CAE | HAE | 178.4° | 180.0° |
| CAC | CAE | CAO | HAE | 180.0° | 180.0° |
| CAC | CAE | CAO | CAP | 2.5° | 0.2° |
| CAC | CAE | CAO | CAN | 178.8° | 180.0° |
| HAC | CAC | CAE | CAO | 178.4° | 179.9° |
| HAC | CAC | CAE | HAE | 1.6° | 0.0° |
| CAE | CAO | CAP | CAN | 179.0° | 179.9° |
| CAE | CAO | CAP | NAI | 179.8° | 179.8° |
| CAE | CAO | CAN | CAM | 179.9° | 179.4° |
| CAE | CAO | CAN | CAF | 0.2° | 0.1° |
| HAE | CAE | CAO | CAP | 177.5° | 179.7° |
| HAE | CAE | CAO | CAN | 1.2° | 0.1° |
| CAO | CAP | NAI | CAM | 0.9° | 0.3° |
| CAO | CAP | NAI | HNAI | 179.1° | 179.8° |
| CAP | CAO | CAN | CAM | 1.1° | 0.4° |
| CAP | CAO | CAN | CAF | 178.7° | 179.7° |
| CAN | CAO | CAP | NAI | 1.2° | 0.1° |
| CAO | CAN | CAM | NAI | 0.6° | 0.6° |
| CAO | CAN | CAM | CAG | 179.3° | 179.9° |
| CAO | CAN | CAM | CAF | 179.8° | 179.4° |
| CAO | CAN | CAF | CAD | 178.6° | 180.0° |
| CAO | CAN | CAF | HAF | 1.4° | 0.1° |
| CAP | NAI | CAM | HNAI | 180.0° | 179.9° |
| CAP | NAI | CAM | CAG | 179.9° | 180.0° |
| CAP | NAI | CAM | CAN | 0.2° | 0.6° |
| NAI | CAM | CAG | CAN | 179.9° | 179.4° |
| NAI | CAM | CAG | CAK | 179.8° | 179.9° |
| NAI | CAM | CAG | HAG | 0.2° | 0.0° |
| NAI | CAM | CAN | CAF | 179.2° | 180.0° |
| HNAI | NAI | CAM | CAG | 0.1° | 0.1° |
| HNAI | NAI | CAM | CAN | 179.8° | 179.5° |
| CAM | CAG | CAK | HAG | 180.0° | 180.0° |
| CAG | CAM | CAN | CAF | 0.9° | 0.5° |
| CAM | CAG | CAK | CAD | 0.5° | 1.0° |
| CAM | CAG | CAK | OAJ | 179.1° | 180.0° |
| CAN | CAM | CAG | CAK | 0.3° | 0.6° |
| CAN | CAM | CAG | HAG | 179.7° | 179.4° |
| CAM | CAN | CAF | CAD | 1.6° | 0.8° |
| CAM | CAN | CAF | HAF | 178.4° | 179.3° |
| CAG | CAK | CAD | CAF | 1.2° | 1.3° |
| CAG | CAK | CAD | OAJ | 178.6° | 179.0° |
| CAG | CAK | CAD | HAD | 178.8° | 179.8° |
| CAG | CAK | OAJ | CAA | 10.1° | 180.0° |
| HAG | CAG | CAK | CAD | 179.5° | 179.0° |
| HAG | CAG | CAK | OAJ | 0.9° | 0.0° |
| CAN | CAF | CAD | HAF | 180.0° | 180.0° |
| CAN | CAF | CAD | CAK | 1.7° | 1.1° |
| CAN | CAF | CAD | HAD | 178.3° | 179.9° |
| CAF | CAD | CAK | HAD | 180.0° | 178.9° |
| CAF | CAD | CAK | OAJ | 179.8° | 179.7° |
| HAF | CAF | CAD | CAK | 178.3° | 178.9° |
| HAF | CAF | CAD | HAD | 1.7° | 0.0° |
| CAD | CAK | OAJ | CAA | 168.5° | 1.0° |
| HAD | CAD | CAK | OAJ | 0.2° | 0.8° |
| CAK | OAJ | CAA | HAA1 | 18.2° | 60.0° |
| CAK | OAJ | CAA | HAA2 | 101.8° | 60.0° |
| CAK | OAJ | CAA | HAA3 | 138.1° | 180.0° |
| OAJ | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAJ | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAJ | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
