B28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAI | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.08Å | |
| CAH | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.08Å | |
| CAJ | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.08Å | |
| CAN | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.09Å | 1.08Å | |
| CAW | CAX | sing | 1.45Å | 1.39Å | Aromatic |
| CAX | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | HAQ | sing | 1.09Å | 1.08Å | |
| CAS | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | HAS | sing | 1.09Å | 1.08Å | |
| CAP | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.09Å | 1.08Å | |
| CAR | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | HAR | sing | 1.09Å | 1.08Å | |
| CAY | CAZ | sing | 1.45Å | 1.39Å | Aromatic |
| CAZ | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | HAT | sing | 1.09Å | 1.08Å | |
| CAO | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.08Å | |
| CAK | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.08Å | |
| CAL | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | 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 | OAC | sing | 1.43Å | 1.43Å | |
| CBA | PBC | sing | 1.85Å | 1.87Å | |
| CBA | PBB | sing | 1.83Å | 1.87Å | |
| PBB | OAE | doub | 1.50Å | 1.61Å | |
| PBB | OAD | sing | 1.62Å | 1.61Å | |
| PBB | OAA | sing | 1.62Å | 1.48Å | |
| OAD | HOAD | sing | 0.98Å | 0.95Å | |
| OAA | HOAA | sing | 0.98Å | 0.95Å | |
| PBC | OAF | doub | 1.50Å | 1.61Å | |
| PBC | OAB | sing | 1.62Å | 1.48Å | |
| PBC | OAG | sing | 1.62Å | 1.61Å | |
| 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 | CAM | CAW | 120.1° | 120.0° |
| CAI | CAM | HAM | 120.0° | 119.1° |
| CAM | CAI | CAH | 119.8° | 119.9° |
| CAM | CAI | HAI | 120.1° | 120.0° |
| CAW | CAM | HAM | 120.0° | 120.8° |
| CAM | CAW | CAN | 120.0° | 120.0° |
| CAM | CAW | CAX | 119.9° | 120.0° |
| CAH | CAI | HAI | 120.1° | 120.0° |
| CAI | CAH | CAJ | 120.2° | 120.0° |
| CAI | CAH | HAH | 119.9° | 120.0° |
| CAJ | CAH | HAH | 119.9° | 120.0° |
| CAH | CAJ | CAN | 119.9° | 120.0° |
| CAH | CAJ | HAJ | 120.1° | 120.0° |
| CAN | CAJ | HAJ | 120.1° | 120.0° |
| CAJ | CAN | CAW | 120.0° | 120.0° |
| CAJ | CAN | HAN | 120.0° | 119.1° |
| CAW | CAN | HAN | 120.0° | 120.8° |
| CAN | CAW | CAX | 120.0° | 120.0° |
| CAW | CAX | CAP | 119.9° | 120.0° |
| CAW | CAX | CAQ | 120.2° | 120.0° |
| CAP | CAX | CAQ | 119.9° | 120.0° |
| CAX | CAP | CAR | 120.1° | 120.0° |
| CAX | CAP | HAP | 120.0° | 120.9° |
| CAX | CAQ | CAS | 120.0° | 120.0° |
| CAX | CAQ | HAQ | 120.0° | 120.8° |
| CAS | CAQ | HAQ | 120.0° | 119.1° |
| CAQ | CAS | CAY | 120.2° | 119.9° |
| CAQ | CAS | HAS | 119.9° | 119.1° |
| CAY | CAS | HAS | 119.9° | 120.9° |
| CAS | CAY | CAR | 119.8° | 120.1° |
| CAS | CAY | CAZ | 120.2° | 120.0° |
| CAR | CAP | HAP | 119.9° | 119.1° |
| CAP | CAR | CAY | 120.0° | 119.9° |
| CAP | CAR | HAR | 120.0° | 119.2° |
| CAY | CAR | HAR | 120.0° | 120.9° |
| CAR | CAY | CAZ | 119.9° | 120.0° |
| CAY | CAZ | CAT | 120.0° | 120.0° |
| CAY | CAZ | CAO | 120.0° | 120.0° |
| CAT | CAZ | CAO | 120.0° | 120.0° |
| CAZ | CAT | CAV | 120.3° | 119.4° |
| CAZ | CAT | HAT | 119.8° | 120.4° |
| CAZ | CAO | CAK | 119.9° | 120.0° |
| CAZ | CAO | HAO | 120.1° | 120.8° |
| CAV | CAT | HAT | 119.8° | 120.2° |
| CAT | CAV | CAL | 119.5° | 121.2° |
| CAT | CAV | CAU | 120.1° | 119.4° |
| CAK | CAO | HAO | 120.1° | 119.2° |
| CAO | CAK | CAL | 120.1° | 120.0° |
| CAO | CAK | HAK | 120.0° | 120.0° |
| CAL | CAK | HAK | 120.0° | 120.0° |
| CAK | CAL | CAV | 120.2° | 119.4° |
| CAK | CAL | HAL | 119.9° | 119.5° |
| CAV | CAL | HAL | 119.9° | 121.0° |
| CAL | CAV | CAU | 120.3° | 119.4° |
| CAV | CAU | CBA | 113.2° | 116.8° |
| CAV | CAU | HAU1 | 108.3° | 108.7° |
| CAV | CAU | HAU2 | 107.4° | 107.4° |
| CBA | CAU | HAU1 | 108.2° | 108.4° |
| CBA | CAU | HAU2 | 107.4° | 109.5° |
| CAU | CBA | OAC | 109.7° | 109.4° |
| CAU | CBA | PBC | 109.1° | 107.2° |
| CAU | CBA | PBB | 111.3° | 113.6° |
| HAU1 | CAU | HAU2 | 112.4° | 105.5° |
| OAC | CBA | PBC | 107.8° | 100.8° |
| OAC | CBA | PBB | 109.6° | 103.7° |
| CBA | OAC | HOAC | 109.5° | 108.0° |
| PBC | CBA | PBB | 109.3° | 120.9° |
| CBA | PBC | OAF | 107.3° | 114.7° |
| CBA | PBC | OAB | 112.3° | 104.0° |
| CBA | PBC | OAG | 105.6° | 102.9° |
| CBA | PBB | OAE | 106.9° | 115.5° |
| CBA | PBB | OAD | 105.5° | 103.2° |
| CBA | PBB | OAA | 113.4° | 103.8° |
| OAE | PBB | OAD | 106.3° | 115.3° |
| OAE | PBB | OAA | 112.3° | 114.4° |
| OAD | PBB | OAA | 112.0° | 103.0° |
| PBB | OAD | HOAD | 109.5° | 118.9° |
| PBB | OAA | HOAA | 109.5° | 119.0° |
| OAF | PBC | OAB | 112.7° | 115.1° |
| OAF | PBC | OAG | 106.3° | 115.2° |
| OAB | PBC | OAG | 112.3° | 103.3° |
| PBC | OAB | HOAB | 109.5° | 118.9° |
| PBC | OAG | HOAG | 109.5° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAM | CAW | HAM | 180.0° | 180.0° |
| CAM | CAI | CAH | HAI | 180.0° | 180.0° |
| CAM | CAI | CAH | CAJ | 0.1° | 0.0° |
| CAM | CAI | CAH | HAH | 179.9° | 180.0° |
| CAI | CAM | CAW | CAN | 0.2° | 0.0° |
| CAI | CAM | CAW | CAX | 179.4° | 180.0° |
| CAW | CAM | CAI | CAH | 0.1° | 0.0° |
| CAW | CAM | CAI | HAI | 179.9° | 180.0° |
| CAM | CAW | CAN | CAJ | 0.1° | 0.0° |
| CAM | CAW | CAN | CAX | 179.6° | 180.0° |
| CAM | CAW | CAN | HAN | 179.8° | 180.0° |
| CAM | CAW | CAX | CAP | 9.3° | 90.0° |
| CAM | CAW | CAX | CAQ | 168.8° | 90.0° |
| HAM | CAM | CAI | CAH | 179.9° | 180.0° |
| HAM | CAM | CAI | HAI | 0.1° | 0.0° |
| HAM | CAM | CAW | CAN | 179.8° | 180.0° |
| HAM | CAM | CAW | CAX | 0.6° | 0.0° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAN | 0.1° | 0.0° |
| CAI | CAH | CAJ | HAJ | 179.9° | 180.0° |
| HAI | CAI | CAH | CAJ | 179.9° | 180.0° |
| HAI | CAI | CAH | HAH | 0.1° | 0.0° |
| CAH | CAJ | CAN | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAN | CAW | 0.0° | 0.0° |
| CAH | CAJ | CAN | HAN | 180.0° | 180.0° |
| HAH | CAH | CAJ | CAN | 179.9° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.1° | 0.0° |
| CAJ | CAN | CAW | HAN | 180.0° | 179.9° |
| CAJ | CAN | CAW | CAX | 179.4° | 180.0° |
| HAJ | CAJ | CAN | CAW | 180.0° | 179.9° |
| HAJ | CAJ | CAN | HAN | 0.0° | 0.0° |
| CAN | CAW | CAX | CAP | 171.1° | 90.0° |
| CAN | CAW | CAX | CAQ | 10.8° | 90.0° |
| HAN | CAN | CAW | CAX | 0.6° | 0.1° |
| CAW | CAX | CAP | CAQ | 178.2° | 180.0° |
| CAW | CAX | CAQ | CAS | 178.1° | 180.0° |
| CAW | CAX | CAQ | HAQ | 1.8° | 0.0° |
| CAW | CAX | CAP | CAR | 178.2° | 180.0° |
| CAW | CAX | CAP | HAP | 1.8° | 0.0° |
| CAP | CAX | CAQ | CAS | 0.0° | 0.0° |
| CAP | CAX | CAQ | HAQ | 180.0° | 180.0° |
| CAX | CAP | CAR | HAP | 180.0° | 179.9° |
| CAX | CAP | CAR | CAY | 0.0° | 0.0° |
| CAX | CAP | CAR | HAR | 180.0° | 180.0° |
| CAX | CAQ | CAS | HAQ | 180.0° | 179.9° |
| CAX | CAQ | CAS | CAY | 0.0° | 0.0° |
| CAX | CAQ | CAS | HAS | 179.9° | 180.0° |
| CAQ | CAX | CAP | CAR | 0.0° | 0.1° |
| CAQ | CAX | CAP | HAP | 180.0° | 180.0° |
| CAQ | CAS | CAY | HAS | 180.0° | 180.0° |
| CAQ | CAS | CAY | CAR | 0.0° | 0.0° |
| CAQ | CAS | CAY | CAZ | 177.9° | 180.0° |
| HAQ | CAQ | CAS | CAY | 180.0° | 180.0° |
| HAQ | CAQ | CAS | HAS | 0.0° | 0.1° |
| CAS | CAY | CAR | CAP | 0.0° | 0.0° |
| CAS | CAY | CAR | CAZ | 177.9° | 180.0° |
| CAS | CAY | CAR | HAR | 180.0° | 180.0° |
| CAS | CAY | CAZ | CAT | 166.9° | 150.0° |
| CAS | CAY | CAZ | CAO | 13.0° | 30.1° |
| HAS | CAS | CAY | CAR | 179.9° | 180.0° |
| HAS | CAS | CAY | CAZ | 2.2° | 0.0° |
| CAP | CAR | CAY | HAR | 180.0° | 180.0° |
| CAP | CAR | CAY | CAZ | 177.9° | 180.0° |
| HAP | CAP | CAR | CAY | 180.0° | 180.0° |
| HAP | CAP | CAR | HAR | 0.0° | 0.0° |
| CAR | CAY | CAZ | CAT | 15.2° | 30.0° |
| CAR | CAY | CAZ | CAO | 164.9° | 150.0° |
| HAR | CAR | CAY | CAZ | 2.1° | 0.0° |
| CAY | CAZ | CAT | CAO | 179.8° | 179.9° |
| CAY | CAZ | CAT | CAV | 179.8° | 180.0° |
| CAY | CAZ | CAT | HAT | 0.2° | 0.0° |
| CAY | CAZ | CAO | CAK | 180.0° | 180.0° |
| CAY | CAZ | CAO | HAO | 0.0° | 0.0° |
| CAZ | CAT | CAV | HAT | 180.0° | 180.0° |
| CAT | CAZ | CAO | CAK | 0.1° | 0.1° |
| CAT | CAZ | CAO | HAO | 179.9° | 180.0° |
| CAZ | CAT | CAV | CAL | 0.3° | 0.0° |
| CAZ | CAT | CAV | CAU | 179.8° | 180.0° |
| CAO | CAZ | CAT | CAV | 0.0° | 0.1° |
| CAO | CAZ | CAT | HAT | 180.0° | 179.9° |
| CAZ | CAO | CAK | HAO | 180.0° | 180.0° |
| CAZ | CAO | CAK | CAL | 0.0° | 0.0° |
| CAZ | CAO | CAK | HAK | 180.0° | 179.9° |
| CAT | CAV | CAL | CAK | 0.4° | 0.0° |
| CAT | CAV | CAL | CAU | 179.5° | 180.0° |
| CAT | CAV | CAL | HAL | 179.6° | 180.0° |
| CAT | CAV | CAU | CBA | 80.6° | 90.0° |
| CAT | CAV | CAU | HAU1 | 159.4° | 33.0° |
| CAT | CAV | CAU | HAU2 | 37.8° | 146.6° |
| HAT | CAT | CAV | CAL | 179.7° | 180.0° |
| HAT | CAT | CAV | CAU | 0.2° | 0.0° |
| CAO | CAK | CAL | HAK | 180.0° | 179.9° |
| CAO | CAK | CAL | CAV | 0.2° | 0.0° |
| CAO | CAK | CAL | HAL | 179.7° | 180.0° |
| HAO | CAO | CAK | CAL | 180.0° | 180.0° |
| HAO | CAO | CAK | HAK | 0.0° | 0.0° |
| CAK | CAL | CAV | HAL | 180.0° | 180.0° |
| CAK | CAL | CAV | CAU | 179.9° | 180.0° |
| HAK | CAK | CAL | CAV | 179.8° | 179.9° |
| HAK | CAK | CAL | HAL | 0.3° | 0.1° |
| CAL | CAV | CAU | CBA | 99.9° | 90.0° |
| CAL | CAV | CAU | HAU1 | 20.1° | 147.0° |
| CAL | CAV | CAU | HAU2 | 141.7° | 33.4° |
| HAL | CAL | CAV | CAU | 0.1° | 0.0° |
| CAV | CAU | CBA | HAU1 | 120.0° | 123.2° |
| CAV | CAU | CBA | HAU2 | 118.4° | 122.3° |
| CAV | CAU | HAU1 | HAU2 | 118.5° | 114.9° |
| CAV | CAU | CBA | OAC | 50.3° | 60.0° |
| CAV | CAU | CBA | PBC | 168.1° | 168.6° |
| CAV | CAU | CBA | PBB | 71.2° | 55.3° |
| CBA | CAU | HAU1 | HAU2 | 118.5° | 117.2° |
| CAU | CBA | OAC | PBC | 118.7° | 112.7° |
| CAU | CBA | OAC | PBB | 122.5° | 121.5° |
| CAU | CBA | PBC | PBB | 121.9° | 132.3° |
| CAU | CBA | PBB | OAE | 56.1° | 60.0° |
| CAU | CBA | PBB | OAD | 168.9° | 66.8° |
| CAU | CBA | PBB | OAA | 68.2° | 174.0° |
| CAU | CBA | PBC | OAF | 86.3° | 60.0° |
| CAU | CBA | PBC | OAB | 38.0° | 173.5° |
| CAU | CBA | PBC | OAG | 160.7° | 66.0° |
| CAU | CBA | OAC | HOAC | 133.0° | 72.0° |
| HAU1 | CAU | CBA | OAC | 170.2° | 176.8° |
| HAU1 | CAU | CBA | PBC | 71.9° | 68.3° |
| HAU1 | CAU | CBA | PBB | 48.8° | 67.9° |
| HAU2 | CAU | CBA | OAC | 68.1° | 62.2° |
| HAU2 | CAU | CBA | PBC | 49.7° | 46.3° |
| HAU2 | CAU | CBA | PBB | 170.4° | 177.5° |
| OAC | CBA | PBC | PBB | 119.0° | 113.3° |
| OAC | CBA | PBB | OAE | 65.4° | 58.7° |
| OAC | CBA | PBB | OAD | 47.4° | 174.6° |
| OAC | CBA | PBB | OAA | 170.3° | 67.3° |
| OAC | CBA | PBC | OAF | 32.8° | 54.5° |
| OAC | CBA | PBC | OAB | 157.1° | 72.0° |
| OAC | CBA | PBC | OAG | 80.3° | 179.6° |
| PBC | CBA | PBB | OAE | 176.7° | 170.5° |
| PBC | CBA | PBB | OAD | 70.5° | 62.8° |
| PBC | CBA | PBB | OAA | 52.4° | 44.5° |
| CBA | PBC | OAF | OAB | 124.1° | 120.6° |
| CBA | PBC | OAF | OAG | 112.6° | 119.2° |
| CBA | PBC | OAB | OAG | 118.8° | 107.2° |
| CBA | PBC | OAG | HOAG | 59.9° | 177.3° |
| CBA | PBC | OAB | HOAB | 92.0° | 178.0° |
| PBC | CBA | OAC | HOAC | 108.3° | 175.3° |
| CBA | PBB | OAE | OAD | 112.3° | 120.4° |
| CBA | PBB | OAE | OAA | 124.9° | 120.4° |
| CBA | PBB | OAD | OAA | 123.8° | 107.8° |
| CBA | PBB | OAD | HOAD | 163.4° | 177.7° |
| CBA | PBB | OAA | HOAA | 12.3° | 178.1° |
| PBB | CBA | PBC | OAF | 151.8° | 167.8° |
| PBB | CBA | PBC | OAB | 83.9° | 41.2° |
| PBB | CBA | PBC | OAG | 38.7° | 66.3° |
| PBB | CBA | OAC | HOAC | 10.5° | 49.5° |
| OAE | PBB | OAD | OAA | 123.0° | 125.3° |
| OAE | PBB | OAD | HOAD | 83.3° | 50.8° |
| OAE | PBB | OAA | HOAA | 108.9° | 51.4° |
| OAD | PBB | OAA | HOAA | 131.6° | 74.6° |
| OAA | PBB | OAD | HOAD | 39.7° | 74.5° |
| OAF | PBC | OAB | OAG | 120.0° | 126.5° |
| OAF | PBC | OAG | HOAG | 173.6° | 51.8° |
| OAF | PBC | OAB | HOAB | 29.3° | 51.7° |
| OAB | PBC | OAG | HOAG | 62.7° | 74.6° |
| OAG | PBC | OAB | HOAB | 149.3° | 74.8° |
