B76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAX | 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 | 1.39Å | 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 | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.08Å | |
| CAX | CAZ | sing | 1.45Å | 1.39Å | Aromatic |
| CAZ | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CBA | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | HAT | sing | 1.09Å | 1.08Å | |
| CAQ | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | HAQ | sing | 1.09Å | 1.08Å | |
| CAL | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.08Å | |
| CAR | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | HAR | sing | 1.09Å | 1.08Å | |
| CBA | CAY | sing | 1.45Å | 1.39Å | Aromatic |
| CAY | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAW | 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 | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAW | OAV | sing | 1.37Å | 1.36Å | |
| OAV | CAU | sing | 1.42Å | 1.43Å | |
| CAU | CBB | sing | 1.54Å | 1.52Å | |
| CAU | HAU1 | sing | 1.09Å | 1.10Å | |
| CAU | HAU2 | sing | 1.10Å | 1.10Å | |
| CBB | PBC | sing | 1.82Å | 1.86Å | |
| CBB | OAC | sing | 1.43Å | 1.43Å | |
| CBB | PBD | sing | 1.82Å | 1.87Å | |
| PBC | OAE | doub | 1.50Å | 1.61Å | |
| PBC | OAA | sing | 1.62Å | 1.48Å | |
| PBC | OAD | sing | 1.62Å | 1.61Å | |
| OAD | HOAD | sing | 0.98Å | 0.95Å | |
| OAA | HOAA | sing | 0.98Å | 0.95Å | |
| PBD | OAG | doub | 1.50Å | 1.61Å | |
| PBD | OAB | sing | 1.62Å | 1.48Å | |
| PBD | OAF | sing | 1.62Å | 1.61Å | |
| OAF | HOAF | 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 | CAX | 120.3° | 120.0° |
| CAI | CAN | HAN | 119.9° | 119.1° |
| CAN | CAI | CAH | 119.6° | 120.0° |
| CAN | CAI | HAI | 120.2° | 120.0° |
| CAX | CAN | HAN | 119.9° | 120.9° |
| CAN | CAX | CAO | 120.1° | 120.0° |
| CAN | CAX | CAZ | 120.2° | 120.0° |
| CAH | CAI | HAI | 120.2° | 120.0° |
| CAI | CAH | CAJ | 120.3° | 120.0° |
| CAI | CAH | HAH | 119.8° | 120.0° |
| CAJ | CAH | HAH | 119.9° | 120.0° |
| CAH | CAJ | CAO | 120.0° | 120.0° |
| CAH | CAJ | HAJ | 120.0° | 120.0° |
| CAO | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAO | CAX | 119.8° | 120.0° |
| CAJ | CAO | HAO | 120.1° | 119.2° |
| CAX | CAO | HAO | 120.1° | 120.8° |
| CAO | CAX | CAZ | 119.7° | 120.0° |
| CAX | CAZ | CAT | 120.1° | 120.0° |
| CAX | CAZ | CAQ | 120.1° | 119.9° |
| CAT | CAZ | CAQ | 119.8° | 120.0° |
| CAZ | CAT | CBA | 120.2° | 120.0° |
| CAZ | CAT | HAT | 119.9° | 120.0° |
| CAZ | CAQ | CAL | 120.0° | 120.0° |
| CAZ | CAQ | HAQ | 120.0° | 120.9° |
| CBA | CAT | HAT | 119.9° | 120.0° |
| CAT | CBA | CAR | 120.0° | 120.0° |
| CAT | CBA | CAY | 119.9° | 120.0° |
| CAL | CAQ | HAQ | 120.0° | 119.1° |
| CAQ | CAL | CAR | 120.1° | 120.0° |
| CAQ | CAL | HAL | 119.9° | 120.0° |
| CAR | CAL | HAL | 119.9° | 120.0° |
| CAL | CAR | CBA | 119.8° | 120.0° |
| CAL | CAR | HAR | 120.1° | 119.1° |
| CBA | CAR | HAR | 120.1° | 120.9° |
| CAR | CBA | CAY | 120.1° | 120.0° |
| CBA | CAY | CAP | 120.1° | 120.0° |
| CBA | CAY | CAS | 119.8° | 120.0° |
| CAP | CAY | CAS | 119.9° | 120.0° |
| CAY | CAP | CAK | 120.2° | 120.0° |
| CAY | CAP | HAP | 119.9° | 120.8° |
| CAY | CAS | CAW | 120.0° | 119.6° |
| CAY | CAS | HAS | 120.0° | 120.5° |
| CAW | CAS | HAS | 120.0° | 119.9° |
| CAS | CAW | CAM | 120.1° | 120.8° |
| CAS | CAW | OAV | 119.3° | 119.7° |
| CAK | CAP | HAP | 119.9° | 119.1° |
| CAP | CAK | CAM | 119.9° | 120.0° |
| CAP | CAK | HAK | 120.1° | 120.1° |
| CAM | CAK | HAK | 120.1° | 120.0° |
| CAK | CAM | CAW | 119.9° | 119.6° |
| CAK | CAM | HAM | 120.0° | 119.6° |
| CAW | CAM | HAM | 120.0° | 120.7° |
| CAM | CAW | OAV | 120.3° | 119.6° |
| CAW | OAV | CAU | 112.5° | 116.9° |
| OAV | CAU | CBB | 109.8° | 110.8° |
| OAV | CAU | HAU1 | 109.4° | 108.1° |
| OAV | CAU | HAU2 | 109.3° | 108.7° |
| CBB | CAU | HAU1 | 109.4° | 110.9° |
| CBB | CAU | HAU2 | 109.3° | 111.4° |
| CAU | CBB | PBC | 109.2° | 110.5° |
| CAU | CBB | OAC | 108.6° | 105.9° |
| CAU | CBB | PBD | 110.6° | 110.3° |
| HAU1 | CAU | HAU2 | 109.7° | 106.8° |
| PBC | CBB | OAC | 108.8° | 102.3° |
| PBC | CBB | PBD | 110.8° | 123.4° |
| CBB | PBC | OAE | 106.0° | 114.8° |
| CBB | PBC | OAA | 112.1° | 103.5° |
| CBB | PBC | OAD | 106.9° | 103.7° |
| OAC | CBB | PBD | 108.8° | 102.4° |
| CBB | OAC | HOAC | 109.5° | 107.2° |
| CBB | PBD | OAG | 108.0° | 114.9° |
| CBB | PBD | OAB | 112.4° | 103.7° |
| CBB | PBD | OAF | 107.1° | 103.5° |
| OAE | PBC | OAA | 112.2° | 115.1° |
| OAE | PBC | OAD | 106.0° | 115.0° |
| OAA | PBC | OAD | 113.1° | 103.2° |
| PBC | OAA | HOAA | 109.5° | 119.0° |
| PBC | OAD | HOAD | 109.5° | 119.0° |
| OAG | PBD | OAB | 111.2° | 115.0° |
| OAG | PBD | OAF | 105.4° | 115.1° |
| OAB | PBD | OAF | 112.3° | 103.1° |
| PBD | OAB | HOAB | 109.5° | 119.0° |
| PBD | OAF | HOAF | 109.5° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAN | CAX | HAN | 180.0° | 179.9° |
| CAN | CAI | CAH | HAI | 180.0° | 180.0° |
| CAN | CAI | CAH | CAJ | 0.2° | 0.0° |
| CAN | CAI | CAH | HAH | 179.8° | 180.0° |
| CAI | CAN | CAX | CAO | 0.4° | 0.1° |
| CAI | CAN | CAX | CAZ | 179.2° | 180.0° |
| CAX | CAN | CAI | CAH | 0.1° | 0.0° |
| CAX | CAN | CAI | HAI | 179.9° | 180.0° |
| CAN | CAX | CAO | CAJ | 0.3° | 0.0° |
| CAN | CAX | CAO | CAZ | 178.9° | 179.9° |
| CAN | CAX | CAO | HAO | 179.7° | 180.0° |
| CAN | CAX | CAZ | CAT | 159.3° | 89.9° |
| CAN | CAX | CAZ | CAQ | 22.9° | 90.0° |
| HAN | CAN | CAI | CAH | 179.9° | 179.9° |
| HAN | CAN | CAI | HAI | 0.1° | 0.1° |
| HAN | CAN | CAX | CAO | 179.6° | 179.9° |
| HAN | CAN | CAX | CAZ | 0.7° | 0.1° |
| CAI | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAI | CAH | CAJ | CAO | 0.3° | 0.1° |
| CAI | CAH | CAJ | HAJ | 179.8° | 180.0° |
| HAI | CAI | CAH | CAJ | 179.8° | 180.0° |
| HAI | CAI | CAH | HAH | 0.2° | 0.0° |
| CAH | CAJ | CAO | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAO | CAX | 0.0° | 0.0° |
| CAH | CAJ | CAO | HAO | 180.0° | 179.9° |
| HAH | CAH | CAJ | CAO | 179.8° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.2° | 0.0° |
| CAJ | CAO | CAX | HAO | 180.0° | 179.9° |
| CAJ | CAO | CAX | CAZ | 179.2° | 180.0° |
| HAJ | CAJ | CAO | CAX | 180.0° | 180.0° |
| HAJ | CAJ | CAO | HAO | 0.0° | 0.1° |
| CAO | CAX | CAZ | CAT | 21.8° | 90.0° |
| CAO | CAX | CAZ | CAQ | 156.0° | 90.1° |
| HAO | CAO | CAX | CAZ | 0.8° | 0.1° |
| CAX | CAZ | CAT | CAQ | 177.8° | 179.9° |
| CAX | CAZ | CAT | CBA | 177.2° | 180.0° |
| CAX | CAZ | CAT | HAT | 2.8° | 0.1° |
| CAX | CAZ | CAQ | CAL | 177.2° | 180.0° |
| CAX | CAZ | CAQ | HAQ | 2.9° | 0.1° |
| CAZ | CAT | CBA | HAT | 180.0° | 180.0° |
| CAT | CAZ | CAQ | CAL | 0.7° | 0.1° |
| CAT | CAZ | CAQ | HAQ | 179.3° | 180.0° |
| CAZ | CAT | CBA | CAR | 0.2° | 0.1° |
| CAZ | CAT | CBA | CAY | 179.5° | 179.9° |
| CAQ | CAZ | CAT | CBA | 0.7° | 0.1° |
| CAQ | CAZ | CAT | HAT | 179.3° | 180.0° |
| CAZ | CAQ | CAL | HAQ | 180.0° | 179.9° |
| CAZ | CAQ | CAL | CAR | 0.2° | 0.1° |
| CAZ | CAQ | CAL | HAL | 179.9° | 180.0° |
| CAT | CBA | CAR | CAL | 0.3° | 0.0° |
| CAT | CBA | CAR | CAY | 179.7° | 179.9° |
| CAT | CBA | CAR | HAR | 179.6° | 180.0° |
| CAT | CBA | CAY | CAP | 16.2° | 149.9° |
| CAT | CBA | CAY | CAS | 158.5° | 30.1° |
| HAT | CAT | CBA | CAR | 179.8° | 180.0° |
| HAT | CAT | CBA | CAY | 0.5° | 0.1° |
| CAQ | CAL | CAR | HAL | 180.0° | 180.0° |
| CAQ | CAL | CAR | CBA | 0.3° | 0.0° |
| CAQ | CAL | CAR | HAR | 179.6° | 180.0° |
| HAQ | CAQ | CAL | CAR | 179.8° | 180.0° |
| HAQ | CAQ | CAL | HAL | 0.1° | 0.0° |
| CAL | CAR | CBA | HAR | 180.0° | 180.0° |
| CAL | CAR | CBA | CAY | 180.0° | 179.9° |
| HAL | CAL | CAR | CBA | 179.6° | 180.0° |
| HAL | CAL | CAR | HAR | 0.4° | 0.0° |
| CAR | CBA | CAY | CAP | 164.2° | 30.0° |
| CAR | CBA | CAY | CAS | 21.2° | 150.0° |
| HAR | CAR | CBA | CAY | 0.0° | 0.1° |
| CBA | CAY | CAP | CAS | 174.6° | 180.0° |
| CBA | CAY | CAS | CAW | 173.7° | 180.0° |
| CBA | CAY | CAS | HAS | 6.3° | 0.1° |
| CBA | CAY | CAP | CAK | 174.3° | 180.0° |
| CBA | CAY | CAP | HAP | 5.6° | 0.1° |
| CAP | CAY | CAS | CAW | 1.0° | 0.0° |
| CAP | CAY | CAS | HAS | 179.0° | 180.0° |
| CAY | CAP | CAK | HAP | 180.0° | 179.9° |
| CAY | CAP | CAK | CAM | 0.2° | 0.1° |
| CAY | CAP | CAK | HAK | 179.8° | 180.0° |
| CAY | CAS | CAW | HAS | 180.0° | 180.0° |
| CAS | CAY | CAP | CAK | 0.3° | 0.0° |
| CAS | CAY | CAP | HAP | 179.7° | 180.0° |
| CAY | CAS | CAW | CAM | 1.1° | 0.0° |
| CAY | CAS | CAW | OAV | 173.1° | 179.9° |
| CAS | CAW | CAM | CAK | 0.6° | 0.0° |
| CAS | CAW | CAM | OAV | 174.2° | 179.9° |
| CAS | CAW | CAM | HAM | 179.4° | 180.0° |
| CAS | CAW | OAV | CAU | 152.8° | 29.9° |
| HAS | CAS | CAW | CAM | 178.9° | 179.9° |
| HAS | CAS | CAW | OAV | 6.9° | 0.1° |
| CAP | CAK | CAM | HAK | 180.0° | 179.9° |
| CAP | CAK | CAM | CAW | 0.1° | 0.1° |
| CAP | CAK | CAM | HAM | 179.9° | 180.0° |
| HAP | CAP | CAK | CAM | 179.7° | 180.0° |
| HAP | CAP | CAK | HAK | 0.2° | 0.1° |
| CAK | CAM | CAW | HAM | 180.0° | 180.0° |
| CAK | CAM | CAW | OAV | 173.6° | 179.9° |
| HAK | CAK | CAM | CAW | 180.0° | 179.9° |
| HAK | CAK | CAM | HAM | 0.0° | 0.1° |
| CAM | CAW | OAV | CAU | 32.9° | 150.0° |
| HAM | CAM | CAW | OAV | 6.4° | 0.1° |
| CAW | OAV | CAU | CBB | 165.1° | 151.7° |
| CAW | OAV | CAU | HAU1 | 45.1° | 30.0° |
| CAW | OAV | CAU | HAU2 | 75.0° | 85.6° |
| OAV | CAU | CBB | HAU1 | 120.0° | 120.0° |
| OAV | CAU | CBB | HAU2 | 119.8° | 121.1° |
| OAV | CAU | HAU1 | HAU2 | 119.9° | 116.8° |
| OAV | CAU | CBB | PBC | 169.4° | 69.9° |
| OAV | CAU | CBB | OAC | 72.0° | 180.0° |
| OAV | CAU | CBB | PBD | 47.3° | 70.0° |
| CBB | CAU | HAU1 | HAU2 | 119.9° | 121.5° |
| CAU | CBB | PBC | OAC | 118.5° | 112.3° |
| CAU | CBB | PBC | PBD | 122.0° | 133.7° |
| CAU | CBB | OAC | PBD | 120.4° | 115.6° |
| CAU | CBB | PBC | OAE | 37.2° | 60.0° |
| CAU | CBB | PBC | OAA | 85.5° | 66.2° |
| CAU | CBB | PBC | OAD | 150.0° | 173.7° |
| CAU | CBB | PBD | OAG | 13.5° | 60.0° |
| CAU | CBB | PBD | OAB | 109.6° | 173.7° |
| CAU | CBB | PBD | OAF | 126.6° | 66.3° |
| CAU | CBB | OAC | HOAC | 151.9° | 179.9° |
| HAU1 | CAU | CBB | PBC | 70.6° | 170.0° |
| HAU1 | CAU | CBB | OAC | 48.0° | 60.0° |
| HAU1 | CAU | CBB | PBD | 167.3° | 50.0° |
| HAU2 | CAU | CBB | PBC | 49.6° | 51.2° |
| HAU2 | CAU | CBB | OAC | 168.1° | 58.8° |
| HAU2 | CAU | CBB | PBD | 72.6° | 168.9° |
| PBC | CBB | OAC | PBD | 120.8° | 128.7° |
| CBB | PBC | OAE | OAA | 122.7° | 120.0° |
| CBB | PBC | OAE | OAD | 113.4° | 120.3° |
| CBB | PBC | OAA | OAD | 121.0° | 107.8° |
| CBB | PBC | OAD | HOAD | 85.7° | 177.8° |
| CBB | PBC | OAA | HOAA | 85.0° | 177.6° |
| PBC | CBB | PBD | OAG | 107.7° | 166.3° |
| PBC | CBB | PBD | OAB | 129.2° | 40.0° |
| PBC | CBB | PBD | OAF | 5.4° | 67.4° |
| PBC | CBB | OAC | HOAC | 89.3° | 64.3° |
| OAC | CBB | PBC | OAE | 81.3° | 52.3° |
| OAC | CBB | PBC | OAA | 156.0° | 178.6° |
| OAC | CBB | PBC | OAD | 31.5° | 74.0° |
| OAC | CBB | PBD | OAG | 132.7° | 52.3° |
| OAC | CBB | PBD | OAB | 9.6° | 74.0° |
| OAC | CBB | PBD | OAF | 114.2° | 178.6° |
| PBD | CBB | PBC | OAE | 159.2° | 166.3° |
| PBD | CBB | PBC | OAA | 36.5° | 67.4° |
| PBD | CBB | PBC | OAD | 88.0° | 40.0° |
| CBB | PBD | OAG | OAB | 123.8° | 120.2° |
| CBB | PBD | OAG | OAF | 114.3° | 120.1° |
| CBB | PBD | OAB | OAF | 120.9° | 107.6° |
| CBB | PBD | OAF | HOAF | 36.8° | 177.7° |
| CBB | PBD | OAB | HOAB | 118.7° | 177.8° |
| PBD | CBB | OAC | HOAC | 31.5° | 64.3° |
| OAE | PBC | OAA | OAD | 119.9° | 126.1° |
| OAE | PBC | OAD | HOAD | 161.5° | 51.5° |
| OAE | PBC | OAA | HOAA | 34.1° | 51.5° |
| OAA | PBC | OAD | HOAD | 38.2° | 74.6° |
| OAD | PBC | OAA | HOAA | 154.0° | 74.5° |
| OAG | PBD | OAB | OAF | 117.9° | 126.1° |
| OAG | PBD | OAF | HOAF | 78.1° | 51.5° |
| OAG | PBD | OAB | HOAB | 120.1° | 51.6° |
| OAB | PBD | OAF | HOAF | 160.7° | 74.5° |
| OAF | PBD | OAB | HOAB | 2.2° | 74.5° |
