969
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | OAQ | sing | 1.36Å | 1.36Å | |
| CAK | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.48Å | 1.39Å | |
| CAH | CAG | sing | 1.47Å | 1.39Å | |
| OAO | CAJ | doub | 1.21Å | 1.23Å | |
| CAJ | CAC | sing | 1.48Å | 1.39Å | |
| CAG | OAP | doub | 1.22Å | 1.23Å | |
| CAG | CAF | sing | 1.48Å | 1.39Å | |
| CAC | CAF | doub | 1.41Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.53Å | 1.53Å | |
| CAE | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | OAR | sing | 1.34Å | 1.36Å | |
| CAD | CAB | doub | 1.41Å | 1.39Å | Aromatic |
| OAR | CAW | sing | 1.33Å | 1.36Å | |
| CAX | CAW | sing | 1.51Å | 1.39Å | |
| CAX | CBA | sing | 1.53Å | 1.53Å | |
| CAX | OAZ | sing | 1.43Å | 1.43Å | |
| CAW | CAV | doub | 1.34Å | 1.39Å | |
| CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAS | sing | 1.51Å | 1.39Å | |
| CAB | CAT | sing | 1.48Å | 1.39Å | |
| CBA | CBB | sing | 1.53Å | 1.53Å | |
| CAV | CAT | sing | 1.42Å | 1.39Å | |
| CAT | OAU | doub | 1.22Å | 1.23Å | |
| CBB | HBC | sing | 1.09Å | 1.10Å | |
| CBB | HBD | sing | 1.09Å | 1.10Å | |
| CBB | HBE | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CBA | HBB | sing | 1.09Å | 1.10Å | |
| CAY | HA0 | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAY | HAZ | sing | 1.09Å | 1.10Å | |
| OAZ | HBF | sing | 0.97Å | 0.95Å | |
| OAQ | HAQ | sing | 0.97Å | 0.95Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HAT | sing | 1.09Å | 1.10Å | |
| CAS | HAU | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAM | CAN | 120.0° | 120.6° |
| CAM | CAL | CAK | 119.4° | 120.4° |
| CAM | CAL | HAL | 120.3° | 119.8° |
| CAL | CAM | HAM | 120.0° | 119.7° |
| CAM | CAN | CAI | 120.3° | 119.9° |
| CAN | CAM | HAM | 120.0° | 119.7° |
| CAM | CAN | HAN | 119.8° | 120.0° |
| CAL | CAK | OAQ | 122.2° | 120.2° |
| CAL | CAK | CAH | 121.0° | 119.6° |
| CAK | CAL | HAL | 120.3° | 119.8° |
| CAN | CAI | CAH | 120.0° | 119.8° |
| CAN | CAI | CAJ | 119.9° | 120.6° |
| CAI | CAN | HAN | 119.9° | 120.0° |
| OAQ | CAK | CAH | 116.7° | 120.2° |
| CAK | OAQ | HAQ | 109.5° | 114.0° |
| CAK | CAH | CAI | 119.2° | 119.6° |
| CAK | CAH | CAG | 120.3° | 120.7° |
| CAH | CAI | CAJ | 120.1° | 119.6° |
| CAI | CAH | CAG | 120.4° | 119.7° |
| CAI | CAJ | OAO | 120.2° | 120.4° |
| CAI | CAJ | CAC | 119.5° | 119.2° |
| CAH | CAG | OAP | 120.3° | 120.4° |
| CAH | CAG | CAF | 119.3° | 119.3° |
| OAO | CAJ | CAC | 120.2° | 120.4° |
| CAJ | CAC | CAF | 120.3° | 119.5° |
| CAJ | CAC | CAE | 119.7° | 120.3° |
| OAP | CAG | CAF | 120.3° | 120.3° |
| CAG | CAF | CAC | 120.3° | 119.8° |
| CAG | CAF | CAD | 120.7° | 120.4° |
| CAF | CAC | CAE | 120.0° | 120.2° |
| CAC | CAF | CAD | 118.9° | 119.8° |
| CAC | CAE | CAA | 120.6° | 120.2° |
| CAC | CAE | HAE | 119.7° | 119.9° |
| CAF | CAD | OAR | 118.2° | 120.5° |
| CAF | CAD | CAB | 121.6° | 119.0° |
| CAY | CAX | CAW | 109.4° | 109.5° |
| CAY | CAX | CBA | 109.6° | 109.5° |
| CAY | CAX | OAZ | 109.3° | 109.5° |
| CAX | CAY | HA0 | 109.5° | 109.4° |
| CAX | CAY | HAY | 109.5° | 109.5° |
| CAX | CAY | HAZ | 109.5° | 109.5° |
| CAE | CAA | CAB | 119.9° | 120.1° |
| CAE | CAA | CAS | 119.5° | 119.9° |
| CAA | CAE | HAE | 119.7° | 119.9° |
| OAR | CAD | CAB | 120.0° | 120.5° |
| CAD | OAR | CAW | 112.5° | 121.3° |
| CAD | CAB | CAA | 119.0° | 120.7° |
| CAD | CAB | CAT | 120.1° | 118.2° |
| OAR | CAW | CAX | 119.8° | 118.0° |
| OAR | CAW | CAV | 119.4° | 124.0° |
| CAW | CAX | CBA | 109.7° | 109.4° |
| CAW | CAX | OAZ | 109.5° | 109.5° |
| CAX | CAW | CAV | 119.9° | 118.0° |
| CBA | CAX | OAZ | 109.3° | 109.5° |
| CAX | CBA | CBB | 109.5° | 109.4° |
| CAX | CBA | HBA | 109.5° | 109.5° |
| CAX | CBA | HBB | 109.5° | 109.5° |
| CAX | OAZ | HBF | 109.5° | 114.0° |
| CAW | CAV | CAT | 117.2° | 119.4° |
| CAW | CAV | HAV | 121.4° | 120.3° |
| CAB | CAA | CAS | 120.4° | 119.9° |
| CAA | CAB | CAT | 120.9° | 121.2° |
| CAA | CAS | HAS | 109.5° | 109.5° |
| CAA | CAS | HAT | 109.5° | 109.4° |
| CAA | CAS | HAU | 109.5° | 109.5° |
| CAB | CAT | CAV | 117.1° | 116.7° |
| CAB | CAT | OAU | 121.9° | 121.6° |
| CBA | CBB | HBC | 109.5° | 109.5° |
| CBA | CBB | HBD | 109.5° | 109.5° |
| CBA | CBB | HBE | 109.5° | 109.5° |
| CBB | CBA | HBA | 109.5° | 109.5° |
| CBB | CBA | HBB | 109.5° | 109.5° |
| CAV | CAT | OAU | 120.9° | 121.7° |
| CAT | CAV | HAV | 121.4° | 120.3° |
| HBC | CBB | HBD | 109.5° | 109.5° |
| HBC | CBB | HBE | 109.5° | 109.4° |
| HBD | CBB | HBE | 109.5° | 109.5° |
| HBA | CBA | HBB | 109.5° | 109.5° |
| HA0 | CAY | HAY | 109.5° | 109.5° |
| HA0 | CAY | HAZ | 109.5° | 109.5° |
| HAY | CAY | HAZ | 109.5° | 109.5° |
| HAS | CAS | HAT | 109.5° | 109.5° |
| HAS | CAS | HAU | 109.5° | 109.5° |
| HAT | CAS | HAU | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAM | CAN | HAM | 180.0° | 179.9° |
| CAM | CAL | CAK | HAL | 180.0° | 180.0° |
| CAL | CAM | CAN | CAI | 0.3° | 0.1° |
| CAM | CAL | CAK | OAQ | 179.9° | 180.0° |
| CAM | CAL | CAK | CAH | 0.4° | 0.0° |
| CAL | CAM | CAN | HAN | 179.7° | 180.0° |
| CAN | CAM | CAL | CAK | 0.1° | 0.0° |
| CAM | CAN | CAI | HAN | 180.0° | 179.9° |
| CAM | CAN | CAI | CAH | 0.0° | 0.1° |
| CAM | CAN | CAI | CAJ | 178.0° | 179.8° |
| CAN | CAM | CAL | HAL | 179.9° | 180.0° |
| CAL | CAK | OAQ | CAH | 179.7° | 180.0° |
| CAL | CAK | CAH | CAI | 0.7° | 0.0° |
| CAL | CAK | CAH | CAG | 176.8° | 180.0° |
| CAL | CAK | OAQ | HAQ | 178.4° | 90.0° |
| CAK | CAL | CAM | HAM | 179.9° | 180.0° |
| CAN | CAI | CAH | CAK | 0.5° | 0.1° |
| CAN | CAI | CAH | CAJ | 178.0° | 179.9° |
| CAN | CAI | CAH | CAG | 177.0° | 179.9° |
| CAN | CAI | CAJ | OAO | 7.0° | 13.8° |
| CAN | CAI | CAJ | CAC | 176.7° | 166.2° |
| CAI | CAN | CAM | HAM | 179.7° | 180.0° |
| OAQ | CAK | CAH | CAI | 179.6° | 180.0° |
| OAQ | CAK | CAH | CAG | 2.9° | 0.0° |
| OAQ | CAK | CAL | HAL | 0.1° | 0.0° |
| CAK | CAH | CAI | CAG | 177.5° | 180.0° |
| CAK | CAH | CAI | CAJ | 178.5° | 179.9° |
| CAK | CAH | CAG | OAP | 3.4° | 14.0° |
| CAK | CAH | CAG | CAF | 177.5° | 166.1° |
| CAH | CAK | OAQ | HAQ | 1.3° | 90.0° |
| CAH | CAK | CAL | HAL | 179.6° | 180.0° |
| CAH | CAI | CAJ | OAO | 175.0° | 166.2° |
| CAH | CAI | CAJ | CAC | 1.3° | 13.8° |
| CAI | CAH | CAG | OAP | 179.1° | 166.1° |
| CAI | CAH | CAG | CAF | 0.0° | 13.9° |
| CAH | CAI | CAN | HAN | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 1.0° | 0.1° |
| CAI | CAJ | OAO | CAC | 176.3° | 180.0° |
| CAI | CAJ | CAC | CAF | 0.7° | 13.9° |
| CAI | CAJ | CAC | CAE | 179.6° | 166.1° |
| CAJ | CAI | CAN | HAN | 2.0° | 0.1° |
| CAH | CAG | OAP | CAF | 179.1° | 180.0° |
| CAH | CAG | CAF | CAC | 0.6° | 13.8° |
| CAH | CAG | CAF | CAD | 179.0° | 166.1° |
| OAO | CAJ | CAC | CAF | 175.6° | 166.1° |
| OAO | CAJ | CAC | CAE | 3.3° | 13.9° |
| CAJ | CAC | CAF | CAG | 0.3° | 0.1° |
| CAJ | CAC | CAF | CAE | 178.8° | 180.0° |
| CAJ | CAC | CAF | CAD | 178.7° | 180.0° |
| CAJ | CAC | CAE | CAA | 178.5° | 180.0° |
| CAJ | CAC | CAE | HAE | 1.5° | 0.0° |
| OAP | CAG | CAF | CAC | 178.5° | 166.2° |
| OAP | CAG | CAF | CAD | 0.0° | 13.9° |
| CAG | CAF | CAC | CAD | 178.5° | 179.9° |
| CAG | CAF | CAC | CAE | 178.6° | 179.9° |
| CAG | CAF | CAD | OAR | 3.3° | 0.1° |
| CAG | CAF | CAD | CAB | 177.4° | 179.8° |
| CAF | CAC | CAE | CAA | 0.3° | 0.0° |
| CAC | CAF | CAD | OAR | 175.1° | 180.0° |
| CAC | CAF | CAD | CAB | 1.0° | 0.1° |
| CAF | CAC | CAE | HAE | 179.7° | 179.9° |
| CAE | CAC | CAF | CAD | 0.1° | 0.0° |
| CAC | CAE | CAA | HAE | 180.0° | 180.0° |
| CAC | CAE | CAA | CAB | 0.6° | 0.0° |
| CAC | CAE | CAA | CAS | 173.5° | 180.0° |
| CAF | CAD | OAR | CAB | 174.2° | 179.9° |
| CAF | CAD | OAR | CAW | 156.3° | 180.0° |
| CAF | CAD | CAB | CAA | 2.0° | 0.1° |
| CAF | CAD | CAB | CAT | 176.7° | 179.9° |
| CAY | CAX | CAW | OAR | 4.4° | 154.7° |
| CAY | CAX | CAW | CBA | 120.3° | 120.0° |
| CAY | CAX | CAW | OAZ | 119.7° | 120.0° |
| CAY | CAX | CBA | OAZ | 119.8° | 120.0° |
| CAY | CAX | CAW | CAV | 165.0° | 25.0° |
| CAY | CAX | CBA | CBB | 107.4° | 60.0° |
| CAY | CAX | CBA | HBA | 132.6° | 60.0° |
| CAY | CAX | CBA | HBB | 12.6° | 180.0° |
| CAX | CAY | HA0 | HAY | 120.0° | 120.0° |
| CAX | CAY | HA0 | HAZ | 120.0° | 120.0° |
| CAX | CAY | HAY | HAZ | 120.0° | 120.0° |
| CAY | CAX | OAZ | HBF | 180.0° | 180.0° |
| CAE | CAA | CAB | CAD | 1.7° | 0.1° |
| CAE | CAA | CAB | CAS | 174.0° | 180.0° |
| CAE | CAA | CAB | CAT | 176.9° | 180.0° |
| CAE | CAA | CAS | HAS | 92.9° | 96.6° |
| CAE | CAA | CAS | HAT | 147.0° | 143.4° |
| CAE | CAA | CAS | HAU | 27.1° | 23.4° |
| CAD | OAR | CAW | CAX | 124.9° | 180.0° |
| CAD | OAR | CAW | CAV | 44.5° | 0.3° |
| OAR | CAD | CAB | CAA | 175.9° | 180.0° |
| OAR | CAD | CAB | CAT | 2.7° | 0.0° |
| CAB | CAD | OAR | CAW | 29.6° | 0.1° |
| CAD | CAB | CAA | CAT | 178.6° | 180.0° |
| CAD | CAB | CAA | CAS | 172.3° | 180.0° |
| CAD | CAB | CAT | CAV | 11.4° | 0.2° |
| CAD | CAB | CAT | OAU | 166.1° | 180.0° |
| OAR | CAW | CAX | CAV | 169.4° | 179.7° |
| OAR | CAW | CAX | CBA | 115.9° | 85.3° |
| OAR | CAW | CAX | OAZ | 124.1° | 34.7° |
| OAR | CAW | CAV | CAT | 31.4° | 0.5° |
| OAR | CAW | CAV | HAV | 148.6° | 179.7° |
| CAW | CAX | CBA | OAZ | 120.1° | 120.0° |
| CAW | CAX | CBA | CBB | 132.5° | 180.0° |
| CAX | CAW | CAV | CAT | 138.0° | 179.8° |
| CAW | CAX | CBA | HBA | 12.4° | 60.0° |
| CAW | CAX | CBA | HBB | 107.5° | 60.0° |
| CAW | CAX | CAY | HA0 | 180.0° | 60.0° |
| CAW | CAX | CAY | HAY | 60.0° | 180.0° |
| CAW | CAX | CAY | HAZ | 60.0° | 60.0° |
| CAW | CAX | OAZ | HBF | 60.2° | 60.0° |
| CAX | CAW | CAV | HAV | 42.0° | 0.0° |
| CBA | CAX | CAW | CAV | 74.7° | 95.0° |
| CAX | CBA | CBB | HBA | 120.0° | 120.0° |
| CAX | CBA | CBB | HBB | 120.0° | 120.0° |
| CAX | CBA | CBB | HBC | 180.0° | 60.0° |
| CAX | CBA | CBB | HBD | 60.0° | 60.0° |
| CAX | CBA | CBB | HBE | 60.0° | 180.0° |
| CAX | CBA | HBA | HBB | 120.0° | 120.0° |
| CBA | CAX | CAY | HA0 | 59.6° | 180.0° |
| CBA | CAX | CAY | HAY | 60.4° | 60.0° |
| CBA | CAX | CAY | HAZ | 179.7° | 60.0° |
| CBA | CAX | OAZ | HBF | 60.0° | 60.0° |
| OAZ | CAX | CAW | CAV | 45.3° | 145.0° |
| OAZ | CAX | CBA | CBB | 12.4° | 60.0° |
| OAZ | CAX | CBA | HBA | 107.6° | 180.0° |
| OAZ | CAX | CBA | HBB | 132.4° | 60.0° |
| OAZ | CAX | CAY | HA0 | 60.2° | 60.0° |
| OAZ | CAX | CAY | HAY | 179.8° | 60.0° |
| OAZ | CAX | CAY | HAZ | 59.9° | 180.0° |
| CAW | CAV | CAT | CAB | 2.2° | 0.4° |
| CAW | CAV | CAT | HAV | 180.0° | 179.8° |
| CAW | CAV | CAT | OAU | 179.8° | 179.7° |
| CAA | CAB | CAT | CAV | 169.9° | 179.9° |
| CAA | CAB | CAT | OAU | 12.5° | 0.0° |
| CAB | CAA | CAE | HAE | 179.4° | 180.0° |
| CAB | CAA | CAS | HAS | 93.0° | 83.3° |
| CAB | CAA | CAS | HAT | 27.0° | 36.7° |
| CAB | CAA | CAS | HAU | 147.0° | 156.7° |
| CAS | CAA | CAB | CAT | 9.1° | 0.0° |
| CAS | CAA | CAE | HAE | 6.5° | 0.1° |
| CAA | CAS | HAS | HAT | 120.0° | 120.0° |
| CAA | CAS | HAS | HAU | 120.0° | 120.0° |
| CAA | CAS | HAT | HAU | 120.0° | 120.0° |
| CAB | CAT | CAV | OAU | 177.5° | 179.8° |
| CAB | CAT | CAV | HAV | 177.8° | 179.7° |
| CBA | CBB | HBC | HBD | 120.0° | 120.0° |
| CBA | CBB | HBC | HBE | 120.0° | 120.0° |
| CBA | CBB | HBD | HBE | 120.0° | 120.0° |
| CBB | CBA | HBA | HBB | 120.0° | 120.0° |
| OAU | CAT | CAV | HAV | 0.2° | 0.1° |
| HBC | CBB | HBD | HBE | 120.0° | 120.0° |
| HBC | CBB | CBA | HBA | 60.0° | 60.0° |
| HBC | CBB | CBA | HBB | 60.0° | 180.0° |
| HBD | CBB | CBA | HBA | 180.0° | 180.0° |
| HBD | CBB | CBA | HBB | 60.0° | 60.0° |
| HBE | CBB | CBA | HBA | 60.0° | 60.0° |
| HBE | CBB | CBA | HBB | 180.0° | 60.0° |
| HA0 | CAY | HAY | HAZ | 120.0° | 120.0° |
| HAL | CAL | CAM | HAM | 0.1° | 0.1° |
| HAM | CAM | CAN | HAN | 0.3° | 0.0° |
| HAS | CAS | HAT | HAU | 120.0° | 120.0° |
