HID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAJ | doub | 1.21Å | 1.24Å | |
| OAB | CAJ | sing | 1.34Å | 1.26Å | |
| OAC | CAK | sing | 1.36Å | 1.36Å | |
| CAD | CAE | doub | 1.38Å | 1.43Å | Aromatic |
| CAD | CAK | sing | 1.39Å | 1.43Å | Aromatic |
| CAE | CAM | sing | 1.39Å | 1.43Å | Aromatic |
| CAF | NAI | sing | 1.37Å | 1.33Å | Aromatic |
| CAF | CAL | doub | 1.34Å | 1.35Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.44Å | Aromatic |
| CAG | CAN | sing | 1.40Å | 1.43Å | Aromatic |
| CAH | CAJ | sing | 1.51Å | 1.56Å | |
| CAH | CAL | sing | 1.51Å | 1.56Å | |
| NAI | CAM | sing | 1.38Å | 1.33Å | Aromatic |
| CAL | CAN | sing | 1.46Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.41Å | 1.44Å | Aromatic |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAJ | OAB | 123.8° | 120.0° |
| OAA | CAJ | CAH | 115.7° | 120.0° |
| OAB | CAJ | CAH | 120.5° | 120.0° |
| CAJ | OAB | HOAB | 109.5° | 117.0° |
| OAC | CAK | CAD | 118.7° | 119.9° |
| OAC | CAK | CAG | 120.1° | 119.8° |
| CAK | OAC | HOAC | 109.5° | 114.0° |
| CAE | CAD | CAK | 120.4° | 120.6° |
| CAD | CAE | CAM | 118.1° | 120.0° |
| CAE | CAD | HAD | 119.8° | 119.7° |
| CAD | CAE | HAE | 121.0° | 120.0° |
| CAD | CAK | CAG | 121.2° | 120.3° |
| CAK | CAD | HAD | 119.8° | 119.7° |
| CAE | CAM | NAI | 130.8° | 133.3° |
| CAE | CAM | CAN | 122.2° | 119.5° |
| CAM | CAE | HAE | 120.9° | 120.0° |
| NAI | CAF | CAL | 111.5° | 109.9° |
| CAF | NAI | CAM | 109.1° | 109.8° |
| NAI | CAF | HAF | 124.3° | 125.0° |
| CAF | NAI | HNAI | 125.4° | 125.1° |
| CAF | CAL | CAH | 129.0° | 126.5° |
| CAF | CAL | CAN | 106.1° | 107.0° |
| CAL | CAF | HAF | 124.2° | 125.0° |
| CAK | CAG | CAN | 118.9° | 119.6° |
| CAK | CAG | HAG | 120.6° | 120.2° |
| CAG | CAN | CAL | 134.4° | 133.9° |
| CAG | CAN | CAM | 119.4° | 120.0° |
| CAN | CAG | HAG | 120.6° | 120.2° |
| CAJ | CAH | CAL | 121.7° | 109.5° |
| CAJ | CAH | HAH | 105.6° | 109.4° |
| CAJ | CAH | HAHA | 105.6° | 109.5° |
| CAH | CAL | CAN | 124.9° | 126.5° |
| CAL | CAH | HAH | 105.6° | 109.5° |
| CAL | CAH | HAHA | 105.6° | 109.5° |
| NAI | CAM | CAN | 107.0° | 107.2° |
| CAM | NAI | HNAI | 125.4° | 125.1° |
| CAL | CAN | CAM | 106.2° | 106.1° |
| HAH | CAH | HAHA | 113.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAJ | OAB | CAH | 179.4° | 180.0° |
| OAA | CAJ | CAH | CAL | 79.8° | 0.0° |
| OAA | CAJ | OAB | HOAB | 0.0° | 0.0° |
| OAA | CAJ | CAH | HAH | 40.2° | 120.0° |
| OAA | CAJ | CAH | HAHA | 160.2° | 120.0° |
| OAB | CAJ | CAH | CAL | 100.7° | 180.0° |
| OAB | CAJ | CAH | HAH | 139.3° | 60.0° |
| OAB | CAJ | CAH | HAHA | 19.3° | 60.0° |
| OAC | CAK | CAD | CAE | 180.0° | 180.0° |
| OAC | CAK | CAD | CAG | 179.9° | 179.9° |
| OAC | CAK | CAG | CAN | 179.9° | 180.0° |
| OAC | CAK | CAD | HAD | 0.0° | 0.3° |
| OAC | CAK | CAG | HAG | 0.1° | 0.0° |
| CAE | CAD | CAK | HAD | 180.0° | 179.7° |
| CAD | CAE | CAM | HAE | 180.0° | 179.9° |
| CAE | CAD | CAK | CAG | 0.1° | 0.1° |
| CAD | CAE | CAM | NAI | 180.0° | 180.0° |
| CAD | CAE | CAM | CAN | 0.1° | 0.0° |
| CAK | CAD | CAE | CAM | 0.1° | 0.1° |
| CAD | CAK | CAG | CAN | 0.0° | 0.1° |
| CAD | CAK | OAC | HOAC | 180.0° | 89.9° |
| CAK | CAD | CAE | HAE | 179.9° | 180.0° |
| CAD | CAK | CAG | HAG | 180.0° | 179.9° |
| CAE | CAM | NAI | CAF | 179.9° | 180.0° |
| CAE | CAM | CAN | CAG | 0.0° | 0.0° |
| CAE | CAM | NAI | CAN | 180.0° | 180.0° |
| CAE | CAM | CAN | CAL | 179.9° | 180.0° |
| CAM | CAE | CAD | HAD | 179.9° | 179.7° |
| CAE | CAM | NAI | HNAI | 0.1° | 0.0° |
| NAI | CAF | CAL | HAF | 180.0° | 180.0° |
| NAI | CAF | CAL | CAH | 179.9° | 179.9° |
| CAF | NAI | CAM | HNAI | 180.0° | 179.9° |
| NAI | CAF | CAL | CAN | 0.0° | 0.0° |
| CAF | NAI | CAM | CAN | 0.1° | 0.0° |
| CAF | CAL | CAN | CAG | 180.0° | 180.0° |
| CAF | CAL | CAH | CAJ | 33.1° | 95.0° |
| CAF | CAL | CAH | CAN | 179.9° | 179.9° |
| CAL | CAF | NAI | CAM | 0.1° | 0.0° |
| CAF | CAL | CAN | CAM | 0.1° | 0.0° |
| CAF | CAL | CAH | HAH | 153.1° | 145.0° |
| CAF | CAL | CAH | HAHA | 86.9° | 25.0° |
| CAL | CAF | NAI | HNAI | 179.9° | 180.0° |
| CAK | CAG | CAN | HAG | 180.0° | 180.0° |
| CAK | CAG | CAN | CAL | 179.8° | 180.0° |
| CAK | CAG | CAN | CAM | 0.0° | 0.1° |
| CAG | CAK | OAC | HOAC | 0.1° | 90.0° |
| CAG | CAK | CAD | HAD | 179.9° | 179.8° |
| CAG | CAN | CAL | CAH | 0.1° | 0.0° |
| CAG | CAN | CAM | NAI | 180.0° | 180.0° |
| CAG | CAN | CAL | CAM | 179.9° | 180.0° |
| CAJ | CAH | CAL | HAH | 120.0° | 120.0° |
| CAJ | CAH | CAL | HAHA | 120.0° | 120.0° |
| CAJ | CAH | CAL | CAN | 147.0° | 84.9° |
| CAH | CAJ | OAB | HOAB | 179.4° | 180.0° |
| CAJ | CAH | HAH | HAHA | 114.9° | 120.0° |
| CAH | CAL | CAN | CAM | 180.0° | 180.0° |
| CAH | CAL | CAF | HAF | 0.0° | 0.0° |
| CAL | CAH | HAH | HAHA | 114.9° | 120.0° |
| NAI | CAM | CAN | CAL | 0.2° | 0.0° |
| NAI | CAM | CAE | HAE | 0.1° | 0.1° |
| CAM | NAI | CAF | HAF | 180.0° | 180.0° |
| CAN | CAL | CAF | HAF | 179.9° | 180.0° |
| CAL | CAN | CAG | HAG | 0.2° | 0.0° |
| CAN | CAL | CAH | HAH | 27.0° | 35.1° |
| CAN | CAL | CAH | HAHA | 93.0° | 155.0° |
| CAN | CAM | CAE | HAE | 179.9° | 179.9° |
| CAM | CAN | CAG | HAG | 180.0° | 179.9° |
| CAN | CAM | NAI | HNAI | 179.9° | 180.0° |
| HAD | CAD | CAE | HAE | 0.1° | 0.4° |
| HAF | CAF | NAI | HNAI | 0.0° | 0.1° |
