B08
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.09Å | 1.08Å | |
| CAI | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.08Å | |
| CAH | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.08Å | |
| CAJ | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.08Å | |
| CAO | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.08Å | |
| CAW | CAY | sing | 1.45Å | 1.39Å | Aromatic |
| CAY | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | HAT | sing | 1.09Å | 1.08Å | |
| CAQ | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | HAQ | sing | 1.09Å | 1.08Å | |
| CAL | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.08Å | |
| CAR | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | HAR | sing | 1.09Å | 1.08Å | |
| CAZ | CAX | sing | 1.45Å | 1.39Å | Aromatic |
| CAX | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | HAS | sing | 1.09Å | 1.08Å | |
| CAP | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.09Å | 1.08Å | |
| CAK | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.08Å | |
| CAM | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAV | CAU | sing | 1.51Å | 1.53Å | |
| CAU | CBA | sing | 1.55Å | 1.53Å | |
| CAU | HAU1 | sing | 1.10Å | 1.10Å | |
| CAU | HAU2 | sing | 1.10Å | 1.10Å | |
| CBA | PBB | sing | 1.83Å | 1.87Å | |
| CBA | OAC | sing | 1.43Å | 1.43Å | |
| CBA | PBC | sing | 1.85Å | 1.87Å | |
| PBB | OAD | doub | 1.50Å | 1.61Å | |
| PBB | OAE | sing | 1.62Å | 1.61Å | |
| PBB | OAA | sing | 1.62Å | 1.48Å | |
| OAE | HOAE | sing | 0.98Å | 0.95Å | |
| OAA | HOAA | sing | 0.98Å | 0.95Å | |
| PBC | OAF | doub | 1.50Å | 1.61Å | |
| PBC | OAG | sing | 1.62Å | 1.61Å | |
| PBC | OAB | sing | 1.62Å | 1.48Å | |
| OAG | HOAG | sing | 0.98Å | 0.95Å | |
| OAB | HOAB | sing | 0.98Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAN | CAW | 120.5° | 120.0° |
| CAI | CAN | HAN | 119.8° | 119.1° |
| CAN | CAI | CAH | 120.2° | 120.0° |
| CAN | CAI | HAI | 119.9° | 120.0° |
| CAW | CAN | HAN | 119.7° | 120.9° |
| CAN | CAW | CAO | 119.2° | 120.0° |
| CAN | CAW | CAY | 120.4° | 120.0° |
| CAH | CAI | HAI | 119.9° | 120.0° |
| CAI | CAH | CAJ | 119.6° | 120.0° |
| CAI | CAH | HAH | 120.2° | 120.0° |
| CAJ | CAH | HAH | 120.2° | 120.0° |
| CAH | CAJ | CAO | 120.1° | 120.0° |
| CAH | CAJ | HAJ | 119.9° | 120.0° |
| CAO | CAJ | HAJ | 119.9° | 120.1° |
| CAJ | CAO | CAW | 120.5° | 120.0° |
| CAJ | CAO | HAO | 119.8° | 119.1° |
| CAW | CAO | HAO | 119.8° | 120.9° |
| CAO | CAW | CAY | 120.4° | 120.0° |
| CAW | CAY | CAQ | 119.7° | 120.0° |
| CAW | CAY | CAT | 120.9° | 120.0° |
| CAQ | CAY | CAT | 119.3° | 120.0° |
| CAY | CAQ | CAL | 119.9° | 120.0° |
| CAY | CAQ | HAQ | 120.0° | 120.8° |
| CAY | CAT | CAZ | 121.0° | 120.0° |
| CAY | CAT | HAT | 119.5° | 120.0° |
| CAZ | CAT | HAT | 119.5° | 120.0° |
| CAT | CAZ | CAR | 119.4° | 120.0° |
| CAT | CAZ | CAX | 120.3° | 120.0° |
| CAL | CAQ | HAQ | 120.0° | 119.1° |
| CAQ | CAL | CAR | 120.5° | 120.0° |
| CAQ | CAL | HAL | 119.8° | 120.0° |
| CAR | CAL | HAL | 119.7° | 120.0° |
| CAL | CAR | CAZ | 119.9° | 120.0° |
| CAL | CAR | HAR | 120.0° | 119.1° |
| CAZ | CAR | HAR | 120.1° | 120.9° |
| CAR | CAZ | CAX | 120.1° | 120.0° |
| CAZ | CAX | CAS | 122.1° | 120.0° |
| CAZ | CAX | CAP | 118.1° | 120.0° |
| CAS | CAX | CAP | 119.8° | 120.0° |
| CAX | CAS | CAV | 120.3° | 119.4° |
| CAX | CAS | HAS | 119.8° | 120.4° |
| CAX | CAP | CAK | 120.1° | 120.0° |
| CAX | CAP | HAP | 119.9° | 120.8° |
| CAV | CAS | HAS | 119.8° | 120.2° |
| CAS | CAV | CAM | 119.4° | 121.2° |
| CAS | CAV | CAU | 121.7° | 119.4° |
| CAK | CAP | HAP | 120.0° | 119.2° |
| CAP | CAK | CAM | 120.0° | 120.0° |
| CAP | CAK | HAK | 120.0° | 120.0° |
| CAM | CAK | HAK | 120.0° | 120.0° |
| CAK | CAM | CAV | 120.4° | 119.4° |
| CAK | CAM | HAM | 119.8° | 119.5° |
| CAV | CAM | HAM | 119.8° | 121.0° |
| CAM | CAV | CAU | 118.8° | 119.4° |
| CAV | CAU | CBA | 114.4° | 116.8° |
| CAV | CAU | HAU1 | 107.9° | 108.7° |
| CAV | CAU | HAU2 | 106.7° | 107.4° |
| CBA | CAU | HAU1 | 107.9° | 108.4° |
| CBA | CAU | HAU2 | 106.7° | 109.5° |
| CAU | CBA | PBB | 109.2° | 113.6° |
| CAU | CBA | OAC | 109.4° | 109.4° |
| CAU | CBA | PBC | 113.1° | 107.2° |
| HAU1 | CAU | HAU2 | 113.4° | 105.5° |
| PBB | CBA | OAC | 106.9° | 103.7° |
| PBB | CBA | PBC | 107.7° | 120.9° |
| CBA | PBB | OAD | 106.6° | 115.5° |
| CBA | PBB | OAE | 106.5° | 103.2° |
| CBA | PBB | OAA | 111.2° | 103.8° |
| OAC | CBA | PBC | 110.4° | 100.8° |
| CBA | OAC | HOAC | 109.5° | 108.0° |
| CBA | PBC | OAF | 107.1° | 114.7° |
| CBA | PBC | OAG | 105.7° | 102.9° |
| CBA | PBC | OAB | 112.2° | 104.0° |
| OAD | PBB | OAE | 105.9° | 115.3° |
| OAD | PBB | OAA | 113.5° | 114.4° |
| OAE | PBB | OAA | 112.7° | 103.0° |
| PBB | OAE | HOAE | 109.5° | 118.9° |
| PBB | OAA | HOAA | 109.5° | 119.0° |
| OAF | PBC | OAG | 107.2° | 115.2° |
| OAF | PBC | OAB | 110.2° | 115.1° |
| OAG | PBC | OAB | 114.1° | 103.3° |
| PBC | OAG | HOAG | 109.5° | 118.9° |
| PBC | OAB | HOAB | 109.5° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAN | CAW | HAN | 180.0° | 180.0° |
| CAN | CAI | CAH | HAI | 180.0° | 179.9° |
| CAN | CAI | CAH | CAJ | 0.1° | 0.1° |
| CAN | CAI | CAH | HAH | 179.9° | 180.0° |
| CAI | CAN | CAW | CAO | 0.5° | 0.0° |
| CAI | CAN | CAW | CAY | 177.6° | 180.0° |
| CAW | CAN | CAI | CAH | 0.2° | 0.0° |
| CAW | CAN | CAI | HAI | 179.7° | 180.0° |
| CAN | CAW | CAO | CAJ | 0.4° | 0.1° |
| CAN | CAW | CAO | CAY | 178.1° | 180.0° |
| CAN | CAW | CAO | HAO | 179.6° | 180.0° |
| CAN | CAW | CAY | CAQ | 168.5° | 90.0° |
| CAN | CAW | CAY | CAT | 8.4° | 90.0° |
| HAN | CAN | CAI | CAH | 179.7° | 179.9° |
| HAN | CAN | CAI | HAI | 0.3° | 0.0° |
| HAN | CAN | CAW | CAO | 179.5° | 179.9° |
| HAN | CAN | CAW | CAY | 2.4° | 0.0° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAO | 0.2° | 0.1° |
| CAI | CAH | CAJ | HAJ | 179.8° | 180.0° |
| HAI | CAI | CAH | CAJ | 179.9° | 180.0° |
| HAI | CAI | CAH | HAH | 0.1° | 0.1° |
| CAH | CAJ | CAO | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAO | CAW | 0.0° | 0.1° |
| CAH | CAJ | CAO | HAO | 180.0° | 180.0° |
| HAH | CAH | CAJ | CAO | 179.8° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.3° | 0.1° |
| CAJ | CAO | CAW | HAO | 180.0° | 180.0° |
| CAJ | CAO | CAW | CAY | 177.7° | 180.0° |
| HAJ | CAJ | CAO | CAW | 180.0° | 180.0° |
| HAJ | CAJ | CAO | HAO | 0.0° | 0.0° |
| CAO | CAW | CAY | CAQ | 13.4° | 89.9° |
| CAO | CAW | CAY | CAT | 169.7° | 90.0° |
| HAO | CAO | CAW | CAY | 2.3° | 0.0° |
| CAW | CAY | CAQ | CAT | 177.0° | 180.0° |
| CAW | CAY | CAT | CAZ | 176.2° | 180.0° |
| CAW | CAY | CAT | HAT | 3.8° | 0.0° |
| CAW | CAY | CAQ | CAL | 176.1° | 179.9° |
| CAW | CAY | CAQ | HAQ | 3.9° | 0.0° |
| CAQ | CAY | CAT | CAZ | 0.7° | 0.0° |
| CAQ | CAY | CAT | HAT | 179.2° | 180.0° |
| CAY | CAQ | CAL | HAQ | 180.0° | 179.9° |
| CAY | CAQ | CAL | CAR | 0.3° | 0.1° |
| CAY | CAQ | CAL | HAL | 179.7° | 180.0° |
| CAY | CAT | CAZ | HAT | 180.0° | 180.0° |
| CAT | CAY | CAQ | CAL | 0.8° | 0.1° |
| CAT | CAY | CAQ | HAQ | 179.2° | 180.0° |
| CAY | CAT | CAZ | CAR | 0.1° | NaN° |
| CAY | CAT | CAZ | CAX | 175.2° | 179.9° |
| CAT | CAZ | CAR | CAL | 0.5° | 0.0° |
| CAT | CAZ | CAR | CAX | 175.2° | 179.9° |
| CAT | CAZ | CAR | HAR | 179.5° | 179.9° |
| CAT | CAZ | CAX | CAS | 135.8° | 29.9° |
| CAT | CAZ | CAX | CAP | 44.3° | 150.1° |
| HAT | CAT | CAZ | CAR | 179.9° | 180.0° |
| HAT | CAT | CAZ | CAX | 4.7° | 0.1° |
| CAQ | CAL | CAR | HAL | 180.0° | 179.9° |
| CAQ | CAL | CAR | CAZ | 0.4° | 0.0° |
| CAQ | CAL | CAR | HAR | 179.6° | 180.0° |
| HAQ | CAQ | CAL | CAR | 179.7° | 180.0° |
| HAQ | CAQ | CAL | HAL | 0.3° | 0.1° |
| CAL | CAR | CAZ | HAR | 180.0° | 179.9° |
| CAL | CAR | CAZ | CAX | 174.7° | 179.9° |
| HAL | CAL | CAR | CAZ | 179.6° | 180.0° |
| HAL | CAL | CAR | HAR | 0.4° | 0.1° |
| CAR | CAZ | CAX | CAS | 49.0° | 150.0° |
| CAR | CAZ | CAX | CAP | 130.8° | 30.1° |
| HAR | CAR | CAZ | CAX | 5.4° | 0.1° |
| CAZ | CAX | CAS | CAP | 179.9° | 179.9° |
| CAZ | CAX | CAS | CAV | 179.7° | 180.0° |
| CAZ | CAX | CAS | HAS | 0.3° | 0.0° |
| CAZ | CAX | CAP | CAK | 179.6° | 180.0° |
| CAZ | CAX | CAP | HAP | 0.4° | 0.0° |
| CAX | CAS | CAV | HAS | 180.0° | 180.0° |
| CAS | CAX | CAP | CAK | 0.3° | 0.1° |
| CAS | CAX | CAP | HAP | 179.7° | 180.0° |
| CAX | CAS | CAV | CAM | 0.1° | 0.0° |
| CAX | CAS | CAV | CAU | 176.9° | 180.0° |
| CAP | CAX | CAS | CAV | 0.1° | 0.1° |
| CAP | CAX | CAS | HAS | 179.9° | 179.9° |
| CAX | CAP | CAK | HAP | 180.0° | 180.0° |
| CAX | CAP | CAK | CAM | 0.1° | 0.0° |
| CAX | CAP | CAK | HAK | 179.9° | 179.9° |
| CAS | CAV | CAM | CAK | 0.3° | 0.0° |
| CAS | CAV | CAM | CAU | 177.1° | 180.0° |
| CAS | CAV | CAM | HAM | 179.8° | 180.0° |
| CAS | CAV | CAU | CBA | 93.6° | 90.0° |
| CAS | CAV | CAU | HAU1 | 26.4° | 33.0° |
| CAS | CAV | CAU | HAU2 | 148.6° | 146.6° |
| HAS | CAS | CAV | CAM | 179.9° | 180.0° |
| HAS | CAS | CAV | CAU | 3.1° | 0.0° |
| CAP | CAK | CAM | HAK | 180.0° | 179.9° |
| CAP | CAK | CAM | CAV | 0.1° | 0.0° |
| CAP | CAK | CAM | HAM | 179.9° | 180.0° |
| HAP | CAP | CAK | CAM | 179.9° | 180.0° |
| HAP | CAP | CAK | HAK | 0.1° | 0.0° |
| CAK | CAM | CAV | HAM | 180.0° | 180.0° |
| CAK | CAM | CAV | CAU | 176.8° | 180.0° |
| HAK | CAK | CAM | CAV | 179.9° | 179.9° |
| HAK | CAK | CAM | HAM | 0.1° | 0.1° |
| CAM | CAV | CAU | CBA | 89.4° | 90.0° |
| CAM | CAV | CAU | HAU1 | 150.6° | 147.0° |
| CAM | CAV | CAU | HAU2 | 28.4° | 33.4° |
| HAM | CAM | CAV | CAU | 3.2° | 0.0° |
| CAV | CAU | CBA | HAU1 | 120.0° | 123.2° |
| CAV | CAU | CBA | HAU2 | 117.8° | 122.3° |
| CAV | CAU | HAU1 | HAU2 | 118.0° | 114.9° |
| CAV | CAU | CBA | PBB | 159.4° | 55.3° |
| CAV | CAU | CBA | OAC | 42.8° | 60.0° |
| CAV | CAU | CBA | PBC | 80.8° | 168.6° |
| CBA | CAU | HAU1 | HAU2 | 117.9° | 117.2° |
| CAU | CBA | PBB | OAC | 118.2° | 118.7° |
| CAU | CBA | PBB | PBC | 123.1° | 129.5° |
| CAU | CBA | OAC | PBC | 125.1° | 112.7° |
| CAU | CBA | PBB | OAD | 54.5° | 60.0° |
| CAU | CBA | PBB | OAE | 58.2° | 66.8° |
| CAU | CBA | PBB | OAA | 178.6° | 174.0° |
| CAU | CBA | PBC | OAF | 45.5° | 60.0° |
| CAU | CBA | PBC | OAG | 68.6° | 66.0° |
| CAU | CBA | PBC | OAB | 166.5° | 173.5° |
| CAU | CBA | OAC | HOAC | 132.1° | 72.0° |
| HAU1 | CAU | CBA | PBB | 39.4° | 67.9° |
| HAU1 | CAU | CBA | OAC | 77.3° | 176.8° |
| HAU1 | CAU | CBA | PBC | 159.2° | 68.3° |
| HAU2 | CAU | CBA | PBB | 82.8° | 177.5° |
| HAU2 | CAU | CBA | OAC | 160.6° | 62.2° |
| HAU2 | CAU | CBA | PBC | 37.1° | 46.3° |
| PBB | CBA | OAC | PBC | 116.8° | 125.8° |
| CBA | PBB | OAD | OAE | 113.1° | 120.4° |
| CBA | PBB | OAD | OAA | 122.7° | 120.4° |
| CBA | PBB | OAE | OAA | 122.2° | 107.8° |
| CBA | PBB | OAE | HOAE | 110.2° | 177.7° |
| CBA | PBB | OAA | HOAA | 69.6° | 178.1° |
| PBB | CBA | PBC | OAF | 75.2° | 167.8° |
| PBB | CBA | PBC | OAG | 170.7° | 66.3° |
| PBB | CBA | PBC | OAB | 45.8° | 41.2° |
| PBB | CBA | OAC | HOAC | 109.8° | 49.5° |
| OAC | CBA | PBB | OAD | 63.7° | 58.7° |
| OAC | CBA | PBB | OAE | 176.5° | 174.6° |
| OAC | CBA | PBB | OAA | 60.4° | 67.3° |
| OAC | CBA | PBC | OAF | 168.5° | 54.5° |
| OAC | CBA | PBC | OAG | 54.4° | 179.6° |
| OAC | CBA | PBC | OAB | 70.5° | 72.0° |
| PBC | CBA | PBB | OAD | 177.6° | 170.5° |
| PBC | CBA | PBB | OAE | 64.9° | 62.8° |
| PBC | CBA | PBB | OAA | 58.3° | 44.5° |
| CBA | PBC | OAF | OAG | 113.1° | 119.2° |
| CBA | PBC | OAF | OAB | 122.2° | 120.6° |
| CBA | PBC | OAG | OAB | 123.7° | 108.0° |
| CBA | PBC | OAG | HOAG | 163.8° | 177.3° |
| CBA | PBC | OAB | HOAB | 36.9° | 178.0° |
| PBC | CBA | OAC | HOAC | 7.1° | 175.3° |
| OAD | PBB | OAE | OAA | 124.7° | 125.3° |
| OAD | PBB | OAE | HOAE | 3.0° | 50.8° |
| OAD | PBB | OAA | HOAA | 170.3° | 51.4° |
| OAE | PBB | OAA | HOAA | 49.9° | 74.6° |
| OAA | PBB | OAE | HOAE | 127.6° | 74.5° |
| OAF | PBC | OAG | OAB | 122.3° | 126.4° |
| OAF | PBC | OAG | HOAG | 82.2° | 51.8° |
| OAF | PBC | OAB | HOAB | 82.3° | 51.7° |
| OAG | PBC | OAB | HOAB | 157.0° | 74.8° |
| OAB | PBC | OAG | HOAG | 40.1° | 74.6° |
