9QY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAU | sing | 1.36Å | 1.38Å | |
| CL | CAW | sing | 1.74Å | 1.74Å | |
| CAU | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAM | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| CAW | CAY | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAT | sing | 1.51Å | 1.42Å | |
| CAP | NBA | sing | 1.46Å | 1.46Å | |
| CAV | OAD | sing | 1.36Å | 1.36Å | |
| CAV | CAZ | doub | 1.40Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CAY | CAO | sing | 1.51Å | 1.45Å | |
| CAT | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAN | CAX | sing | 1.51Å | 1.54Å | |
| NBA | CAX | sing | 1.35Å | 1.34Å | Aromatic |
| NBA | CAL | sing | 1.37Å | 1.33Å | Aromatic |
| CAZ | CAS | sing | 1.47Å | 1.41Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | NAQ | doub | 1.31Å | 1.34Å | Aromatic |
| CAL | CAI | doub | 1.35Å | 1.34Å | Aromatic |
| CAJ | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| NAQ | CAI | sing | 1.34Å | 1.34Å | Aromatic |
| CAS | OAR | sing | 1.35Å | 1.36Å | |
| CAS | OAB | doub | 1.22Å | 1.24Å | |
| OAR | CAA | sing | 1.45Å | 1.44Å | |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAO | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAO | HAQ | sing | 1.09Å | 1.10Å | |
| CAO | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAR | sing | 1.09Å | 1.10Å | |
| CAP | HAS | sing | 1.09Å | 1.10Å | |
| OAC | HAT | sing | 0.97Å | 0.95Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAU | CAM | 123.0° | 119.8° |
| OAC | CAU | CAW | 118.3° | 119.8° |
| CAU | OAC | HAT | 109.5° | 114.0° |
| CL | CAW | CAU | 114.9° | 119.9° |
| CL | CAW | CAY | 123.1° | 119.9° |
| CAM | CAU | CAW | 118.5° | 120.3° |
| CAU | CAM | CAV | 119.4° | 120.0° |
| CAU | CAM | HAM | 120.3° | 120.0° |
| CAU | CAW | CAY | 122.0° | 120.2° |
| CAM | CAV | OAD | 118.5° | 120.1° |
| CAM | CAV | CAZ | 123.0° | 119.8° |
| CAV | CAM | HAM | 120.3° | 120.0° |
| CAW | CAY | CAZ | 118.9° | 119.9° |
| CAW | CAY | CAO | 121.0° | 120.0° |
| CAH | CAK | CAT | 121.1° | 120.0° |
| CAK | CAH | CAF | 120.4° | 120.1° |
| CAK | CAH | HAH | 119.8° | 120.0° |
| CAH | CAK | HAK | 119.5° | 120.1° |
| CAK | CAT | CAP | 116.3° | 120.0° |
| CAK | CAT | CAJ | 118.6° | 120.0° |
| CAT | CAK | HAK | 119.5° | 120.0° |
| CAH | CAF | CAG | 119.4° | 120.0° |
| CAH | CAF | HAF | 120.3° | 120.0° |
| CAF | CAH | HAH | 119.8° | 120.0° |
| CAT | CAP | NBA | 113.6° | 109.5° |
| CAP | CAT | CAJ | 125.1° | 120.0° |
| CAT | CAP | HAR | 108.4° | 109.4° |
| CAT | CAP | HAS | 108.4° | 109.5° |
| CAP | NBA | CAX | 129.6° | 126.4° |
| CAP | NBA | CAL | 123.0° | 126.4° |
| NBA | CAP | HAR | 108.4° | 109.4° |
| NBA | CAP | HAS | 108.5° | 109.5° |
| OAD | CAV | CAZ | 118.4° | 120.1° |
| CAV | OAD | HAD | 109.5° | 114.0° |
| CAV | CAZ | CAY | 118.1° | 119.7° |
| CAV | CAZ | CAS | 120.3° | 120.1° |
| CAZ | CAY | CAO | 120.1° | 120.0° |
| CAY | CAZ | CAS | 121.5° | 120.1° |
| CAY | CAO | CAN | 104.9° | 109.4° |
| CAY | CAO | HAQ | 110.6° | 109.5° |
| CAY | CAO | HAP | 110.6° | 109.4° |
| CAT | CAJ | CAG | 120.2° | 120.0° |
| CAT | CAJ | HAJ | 119.9° | 120.0° |
| CAO | CAN | CAX | 113.9° | 109.4° |
| CAO | CAN | HAO | 108.4° | 109.5° |
| CAO | CAN | HAN | 108.4° | 109.5° |
| CAN | CAO | HAQ | 110.6° | 109.5° |
| CAN | CAO | HAP | 110.6° | 109.5° |
| CAN | CAX | NBA | 126.8° | 125.6° |
| CAN | CAX | NAQ | 124.1° | 125.6° |
| CAX | CAN | HAO | 108.3° | 109.4° |
| CAX | CAN | HAN | 108.4° | 109.4° |
| CAX | NBA | CAL | 107.4° | 107.2° |
| NBA | CAX | NAQ | 109.0° | 108.7° |
| NBA | CAL | CAI | 108.1° | 106.8° |
| NBA | CAL | HAL | 125.9° | 126.6° |
| CAZ | CAS | OAR | 113.7° | 120.0° |
| CAZ | CAS | OAB | 123.1° | 120.0° |
| CAF | CAG | CAJ | 120.4° | 120.0° |
| CAG | CAF | HAF | 120.3° | 120.0° |
| CAF | CAG | HAG | 119.8° | 120.0° |
| CAX | NAQ | CAI | 106.9° | 109.2° |
| CAL | CAI | NAQ | 108.5° | 108.1° |
| CAL | CAI | HAI | 125.7° | 126.0° |
| CAI | CAL | HAL | 126.0° | 126.6° |
| CAJ | CAG | HAG | 119.8° | 120.0° |
| CAG | CAJ | HAJ | 119.9° | 120.0° |
| NAQ | CAI | HAI | 125.7° | 126.0° |
| OAR | CAS | OAB | 123.1° | 120.1° |
| CAS | OAR | CAA | 109.7° | 116.9° |
| OAR | CAA | HAB | 109.5° | 109.4° |
| OAR | CAA | HAA | 109.4° | 109.5° |
| OAR | CAA | HAC | 109.5° | 109.5° |
| HAB | CAA | HAA | 109.5° | 109.4° |
| HAB | CAA | HAC | 109.4° | 109.5° |
| HAA | CAA | HAC | 109.5° | 109.5° |
| HAO | CAN | HAN | 109.4° | 109.5° |
| HAQ | CAO | HAP | 109.5° | 109.5° |
| HAR | CAP | HAS | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAU | CAW | CL | 5.8° | 0.0° |
| OAC | CAU | CAM | CAW | 176.2° | 180.0° |
| OAC | CAU | CAM | CAV | 176.7° | 180.0° |
| OAC | CAU | CAW | CAY | 176.8° | 180.0° |
| OAC | CAU | CAM | HAM | 3.3° | 0.3° |
| CL | CAW | CAU | CAM | 177.8° | 180.0° |
| CL | CAW | CAU | CAY | 177.4° | 180.0° |
| CL | CAW | CAY | CAZ | 176.1° | 179.7° |
| CL | CAW | CAY | CAO | 2.7° | 0.0° |
| CAU | CAM | CAV | HAM | 180.0° | 179.7° |
| CAM | CAU | CAW | CAY | 0.5° | 0.0° |
| CAU | CAM | CAV | OAD | 178.1° | 179.7° |
| CAU | CAM | CAV | CAZ | 1.0° | 0.3° |
| CAM | CAU | OAC | HAT | 180.0° | 90.0° |
| CAW | CAU | CAM | CAV | 0.5° | 0.0° |
| CAU | CAW | CAY | CAZ | 1.1° | 0.3° |
| CAU | CAW | CAY | CAO | 179.8° | 180.0° |
| CAW | CAU | CAM | HAM | 179.5° | 179.7° |
| CAW | CAU | OAC | HAT | 3.9° | 90.0° |
| CAM | CAV | OAD | CAZ | 177.3° | 180.0° |
| CAM | CAV | CAZ | CAY | 2.5° | 0.5° |
| CAM | CAV | CAZ | CAS | 179.8° | 180.0° |
| CAM | CAV | OAD | HAD | 160.9° | 89.9° |
| CAW | CAY | CAZ | CAV | 2.5° | 0.5° |
| CAW | CAY | CAZ | CAO | 178.7° | 179.7° |
| CAW | CAY | CAO | CAN | 72.2° | 88.6° |
| CAW | CAY | CAZ | CAS | 179.8° | 180.0° |
| CAW | CAY | CAO | HAQ | 47.1° | 31.4° |
| CAW | CAY | CAO | HAP | 168.6° | 151.4° |
| CAH | CAK | CAT | HAK | 180.0° | 179.5° |
| CAK | CAH | CAF | HAH | 180.0° | 179.9° |
| CAH | CAK | CAT | CAP | 178.7° | 180.0° |
| CAH | CAK | CAT | CAJ | 0.8° | 0.8° |
| CAK | CAH | CAF | CAG | 0.4° | 0.1° |
| CAK | CAH | CAF | HAF | 179.6° | 179.8° |
| CAT | CAK | CAH | CAF | 0.2° | 0.5° |
| CAK | CAT | CAP | CAJ | 177.8° | 179.2° |
| CAK | CAT | CAP | NBA | 169.4° | 83.4° |
| CAK | CAT | CAJ | CAG | 1.6° | 0.6° |
| CAT | CAK | CAH | HAH | 179.8° | 179.4° |
| CAK | CAT | CAJ | HAJ | 178.4° | 179.4° |
| CAK | CAT | CAP | HAR | 48.8° | 156.6° |
| CAK | CAT | CAP | HAS | 69.9° | 36.6° |
| CAH | CAF | CAG | HAF | 180.0° | 179.7° |
| CAH | CAF | CAG | CAJ | 1.2° | 0.3° |
| CAH | CAF | CAG | HAG | 178.8° | 179.7° |
| CAF | CAH | CAK | HAK | 179.8° | 180.0° |
| CAT | CAP | NBA | HAR | 120.6° | 119.9° |
| CAT | CAP | NBA | HAS | 120.6° | 120.0° |
| CAT | CAP | NBA | CAX | 96.1° | 86.0° |
| CAT | CAP | NBA | CAL | 81.7° | 94.1° |
| CAP | CAT | CAJ | CAG | 179.3° | 179.7° |
| CAP | CAT | CAJ | HAJ | 0.7° | 0.2° |
| CAP | CAT | CAK | HAK | 1.3° | 0.5° |
| CAT | CAP | HAR | HAS | 118.1° | 120.0° |
| NBA | CAP | CAT | CAJ | 12.8° | 97.4° |
| CAP | NBA | CAX | CAN | 4.3° | 0.1° |
| CAP | NBA | CAX | CAL | 178.0° | 179.9° |
| CAP | NBA | CAX | NAQ | 179.4° | 180.0° |
| CAP | NBA | CAL | CAI | 179.2° | 179.9° |
| CAP | NBA | CAL | HAL | 0.8° | 0.0° |
| NBA | CAP | HAR | HAS | 118.1° | 120.0° |
| OAD | CAV | CAZ | CAY | 179.7° | 179.5° |
| OAD | CAV | CAZ | CAS | 3.0° | 0.0° |
| OAD | CAV | CAM | HAM | 1.9° | 0.0° |
| CAV | CAZ | CAY | CAS | 177.3° | 179.5° |
| CAV | CAZ | CAY | CAO | 178.8° | 179.8° |
| CAV | CAZ | CAS | OAR | 114.2° | 85.8° |
| CAV | CAZ | CAS | OAB | 63.1° | 94.1° |
| CAZ | CAV | CAM | HAM | 179.0° | 180.0° |
| CAZ | CAV | OAD | HAD | 16.4° | 90.1° |
| CAZ | CAY | CAO | CAN | 109.1° | 91.7° |
| CAY | CAZ | CAS | OAR | 63.1° | 93.6° |
| CAY | CAZ | CAS | OAB | 119.6° | 86.5° |
| CAZ | CAY | CAO | HAQ | 131.6° | 148.3° |
| CAZ | CAY | CAO | HAP | 10.1° | 28.3° |
| CAY | CAO | CAN | HAQ | 119.3° | 120.0° |
| CAY | CAO | CAN | HAP | 119.3° | 119.9° |
| CAY | CAO | CAN | CAX | 175.0° | 179.0° |
| CAO | CAY | CAZ | CAS | 1.5° | 0.3° |
| CAY | CAO | CAN | HAO | 64.4° | 59.1° |
| CAY | CAO | CAN | HAN | 54.3° | 61.0° |
| CAY | CAO | HAQ | HAP | 122.1° | 120.0° |
| CAT | CAJ | CAG | CAF | 1.8° | 0.0° |
| CAT | CAJ | CAG | HAJ | 180.0° | 180.0° |
| CAT | CAJ | CAG | HAG | 178.2° | 180.0° |
| CAJ | CAT | CAK | HAK | 179.3° | 179.7° |
| CAJ | CAT | CAP | HAR | 133.4° | 22.6° |
| CAJ | CAT | CAP | HAS | 107.8° | 142.6° |
| CAO | CAN | CAX | HAO | 120.7° | 120.0° |
| CAO | CAN | CAX | HAN | 120.7° | 120.0° |
| CAO | CAN | CAX | NBA | 75.2° | 96.6° |
| CAO | CAN | CAX | NAQ | 109.1° | 83.2° |
| CAO | CAN | HAO | HAN | 118.0° | 120.1° |
| CAN | CAO | HAQ | HAP | 122.1° | 120.1° |
| CAN | CAX | NBA | NAQ | 176.2° | 179.9° |
| CAN | CAX | NBA | CAL | 177.6° | 179.8° |
| CAN | CAX | NAQ | CAI | 177.6° | 180.0° |
| CAX | CAN | HAO | HAN | 118.0° | 120.0° |
| CAX | CAN | CAO | HAQ | 55.7° | 59.0° |
| CAX | CAN | CAO | HAP | 65.8° | 61.0° |
| CAX | NBA | CAL | CAI | 1.0° | 0.2° |
| NBA | CAX | NAQ | CAI | 1.2° | 0.1° |
| CAX | NBA | CAL | HAL | 178.9° | 179.9° |
| NBA | CAX | CAN | HAO | 164.1° | 23.4° |
| NBA | CAX | CAN | HAN | 45.5° | 143.4° |
| CAX | NBA | CAP | HAR | 24.5° | 34.0° |
| CAX | NBA | CAP | HAS | 143.3° | 154.0° |
| CAL | NBA | CAX | NAQ | 1.4° | 0.1° |
| NBA | CAL | CAI | HAL | 180.0° | 180.0° |
| NBA | CAL | CAI | NAQ | 0.3° | 0.2° |
| NBA | CAL | CAI | HAI | 179.7° | 180.0° |
| CAL | NBA | CAP | HAR | 157.7° | 145.9° |
| CAL | NBA | CAP | HAS | 39.0° | 25.9° |
| CAZ | CAS | OAR | OAB | 177.3° | 179.9° |
| CAZ | CAS | OAR | CAA | 173.7° | 174.8° |
| CAF | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAG | CAF | CAH | HAH | 179.6° | 180.0° |
| CAF | CAG | CAJ | HAJ | 178.1° | 180.0° |
| CAX | NAQ | CAI | CAL | 0.6° | 0.2° |
| CAX | NAQ | CAI | HAI | 179.5° | 180.0° |
| NAQ | CAX | CAN | HAO | 11.6° | 156.8° |
| NAQ | CAX | CAN | HAN | 130.2° | 36.8° |
| CAL | CAI | NAQ | HAI | 180.0° | 179.8° |
| CAJ | CAG | CAF | HAF | 178.8° | 179.9° |
| NAQ | CAI | CAL | HAL | 179.7° | 179.8° |
| CAS | OAR | CAA | HAB | 180.0° | 175.3° |
| CAS | OAR | CAA | HAA | 60.0° | 64.8° |
| CAS | OAR | CAA | HAC | 60.0° | 55.2° |
| OAB | CAS | OAR | CAA | 9.0° | 5.2° |
| OAR | CAA | HAB | HAA | 120.0° | 120.0° |
| OAR | CAA | HAB | HAC | 120.0° | 120.1° |
| OAR | CAA | HAA | HAC | 120.0° | 120.1° |
| HAB | CAA | HAA | HAC | 120.0° | 120.0° |
| HAF | CAF | CAG | HAG | 1.2° | 0.0° |
| HAF | CAF | CAH | HAH | 0.4° | 0.3° |
| HAG | CAG | CAJ | HAJ | 1.8° | 0.0° |
| HAH | CAH | CAK | HAK | 0.2° | 0.1° |
| HAI | CAI | CAL | HAL | 0.4° | 0.0° |
| HAO | CAN | CAO | HAQ | 176.3° | 60.9° |
| HAO | CAN | CAO | HAP | 54.9° | 179.0° |
| HAN | CAN | CAO | HAQ | 65.0° | 179.0° |
| HAN | CAN | CAO | HAP | 173.6° | 58.9° |
