QIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAJ | sing | 1.51Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAJ | OAB | doub | 1.21Å | 1.23Å | |
| CAK | OAC | sing | 1.36Å | 1.36Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAN | CAE | sing | 1.39Å | 1.34Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAM | CAF | sing | 1.41Å | 1.34Å | Aromatic |
| CAF | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAL | NAG | doub | 1.29Å | 1.34Å | Aromatic |
| NAG | CAM | sing | 1.35Å | 1.35Å | Aromatic |
| CAJ | NAH | sing | 1.35Å | 1.35Å | |
| NAH | CAL | sing | 1.39Å | 1.34Å | |
| NAH | HNAH | sing | 0.97Å | 1.00Å | |
| CAL | SAI | sing | 1.76Å | 1.64Å | Aromatic |
| SAI | CAN | sing | 1.76Å | 1.65Å | Aromatic |
| CAM | CAN | doub | 1.40Å | 1.35Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAA | HAA | 109.5° | 109.5° |
| CAJ | CAA | HAAA | 109.4° | 109.5° |
| CAJ | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAJ | OAB | 120.3° | 120.0° |
| CAA | CAJ | NAH | 113.6° | 119.9° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAB | CAJ | NAH | 126.1° | 120.0° |
| CAK | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAK | CAD | 120.5° | 119.8° |
| OAC | CAK | CAF | 121.0° | 119.8° |
| CAE | CAD | CAK | 118.5° | 119.9° |
| CAE | CAD | HAD | 120.8° | 120.0° |
| CAD | CAE | CAN | 120.6° | 120.3° |
| CAD | CAE | HAE | 119.7° | 119.9° |
| CAK | CAD | HAD | 120.7° | 120.1° |
| CAD | CAK | CAF | 118.6° | 120.5° |
| CAN | CAE | HAE | 119.7° | 119.9° |
| CAE | CAN | SAI | 130.1° | 131.1° |
| CAE | CAN | CAM | 121.6° | 120.5° |
| CAM | CAF | CAK | 121.3° | 120.4° |
| CAM | CAF | HAF | 119.3° | 119.8° |
| CAF | CAM | NAG | 127.4° | 128.7° |
| CAF | CAM | CAN | 119.5° | 118.4° |
| CAK | CAF | HAF | 119.4° | 119.8° |
| CAL | NAG | CAM | 114.7° | 117.9° |
| NAG | CAL | NAH | 122.9° | 124.8° |
| NAG | CAL | SAI | 108.4° | 110.4° |
| NAG | CAM | CAN | 113.1° | 112.9° |
| CAJ | NAH | CAL | 121.2° | 119.9° |
| CAJ | NAH | HNAH | 119.4° | 120.0° |
| CAL | NAH | HNAH | 119.4° | 120.0° |
| NAH | CAL | SAI | 128.7° | 124.8° |
| CAL | SAI | CAN | 95.5° | 90.4° |
| SAI | CAN | CAM | 108.3° | 108.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAJ | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAJ | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAJ | OAB | NAH | 179.6° | 180.0° |
| CAA | CAJ | NAH | CAL | 179.6° | 180.0° |
| CAA | CAJ | NAH | HNAH | 0.4° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAJ | OAB | 0.0° | 90.0° |
| HAA | CAA | CAJ | NAH | 179.6° | 90.0° |
| HAAA | CAA | CAJ | OAB | 120.0° | 150.0° |
| HAAA | CAA | CAJ | NAH | 59.6° | 30.0° |
| HAAB | CAA | CAJ | OAB | 120.0° | 30.0° |
| HAAB | CAA | CAJ | NAH | 60.4° | 150.0° |
| OAB | CAJ | NAH | CAL | 0.0° | 0.0° |
| OAB | CAJ | NAH | HNAH | 180.0° | 180.0° |
| OAC | CAK | CAD | CAE | 179.9° | 179.6° |
| OAC | CAK | CAD | CAF | 179.9° | 179.9° |
| OAC | CAK | CAD | HAD | 0.1° | 0.1° |
| OAC | CAK | CAF | CAM | 179.9° | 179.9° |
| OAC | CAK | CAF | HAF | 0.0° | 0.0° |
| HOAC | OAC | CAK | CAD | 180.0° | 89.9° |
| HOAC | OAC | CAK | CAF | 0.1° | 90.0° |
| CAE | CAD | CAK | HAD | 180.0° | 179.8° |
| CAD | CAE | CAN | HAE | 180.0° | 179.9° |
| CAE | CAD | CAK | CAF | 0.2° | 0.3° |
| CAD | CAE | CAN | SAI | 179.9° | 180.0° |
| CAD | CAE | CAN | CAM | 0.2° | 0.0° |
| CAK | CAD | CAE | CAN | 0.3° | 0.3° |
| CAK | CAD | CAE | HAE | 179.7° | 179.8° |
| CAD | CAK | CAF | CAM | 0.0° | 0.0° |
| CAD | CAK | CAF | HAF | 179.9° | 179.9° |
| HAD | CAD | CAE | CAN | 179.7° | 180.0° |
| HAD | CAD | CAE | HAE | 0.2° | 0.0° |
| HAD | CAD | CAK | CAF | 179.8° | 180.0° |
| CAE | CAN | CAM | CAF | 0.0° | 0.3° |
| CAE | CAN | CAM | NAG | 180.0° | 180.0° |
| CAE | CAN | SAI | CAL | 180.0° | 180.0° |
| CAE | CAN | SAI | CAM | 179.7° | 180.0° |
| HAE | CAE | CAN | SAI | 0.2° | 0.1° |
| HAE | CAE | CAN | CAM | 179.8° | 179.9° |
| CAM | CAF | CAK | HAF | 180.0° | 179.9° |
| CAF | CAM | NAG | CAL | 179.9° | 179.7° |
| CAF | CAM | NAG | CAN | 180.0° | 179.7° |
| CAF | CAM | CAN | SAI | 179.8° | 179.7° |
| CAK | CAF | CAM | NAG | 179.9° | 179.9° |
| CAK | CAF | CAM | CAN | 0.1° | 0.3° |
| HAF | CAF | CAM | NAG | 0.1° | 0.0° |
| HAF | CAF | CAM | CAN | 180.0° | 179.6° |
| NAG | CAL | NAH | CAJ | 177.3° | 180.0° |
| NAG | CAL | NAH | SAI | 179.7° | 180.0° |
| NAG | CAL | NAH | HNAH | 2.6° | 0.0° |
| NAG | CAL | SAI | CAN | 0.2° | 0.0° |
| CAL | NAG | CAM | CAN | 0.1° | 0.0° |
| CAM | NAG | CAL | NAH | 179.9° | 179.9° |
| CAM | NAG | CAL | SAI | 0.1° | 0.0° |
| NAG | CAM | CAN | SAI | 0.3° | 0.0° |
| CAJ | NAH | CAL | HNAH | 180.0° | 179.9° |
| CAJ | NAH | CAL | SAI | 2.4° | 0.0° |
| NAH | CAL | SAI | CAN | 180.0° | 180.0° |
| HNAH | NAH | CAL | SAI | 177.6° | 180.0° |
| CAL | SAI | CAN | CAM | 0.3° | 0.0° |
