B29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.43Å | 1.39Å | Aromatic |
| CAP | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.09Å | 1.08Å | |
| CAI | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.08Å | |
| CAH | CAO | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.08Å | |
| CAO | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAX | OAT | sing | 1.36Å | 1.37Å | Aromatic |
| OAT | CBA | sing | 1.36Å | 1.37Å | Aromatic |
| CBA | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CBA | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAQ | sing | 1.41Å | 1.39Å | Aromatic |
| CAQ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | HAQ | sing | 1.09Å | 1.08Å | |
| CAK | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.08Å | |
| CAN | CAW | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.09Å | 1.08Å | |
| CAW | CAV | sing | 1.44Å | 1.39Å | Aromatic |
| CAV | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAV | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| CAR | HAR | sing | 1.09Å | 1.08Å | |
| CAM | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAJ | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.08Å | |
| CAL | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.08Å | |
| CAU | CAS | sing | 1.49Å | 1.53Å | |
| CAS | CBB | sing | 1.56Å | 1.53Å | |
| CAS | HAS1 | sing | 1.10Å | 1.10Å | |
| CAS | HAS2 | sing | 1.10Å | 1.10Å | |
| CBB | PBC | sing | 1.83Å | 1.86Å | |
| CBB | PBD | sing | 1.85Å | 1.87Å | |
| CBB | OAC | sing | 1.43Å | 1.43Å | |
| PBC | OAD | doub | 1.50Å | 1.60Å | |
| PBC | OAA | sing | 1.62Å | 1.48Å | |
| PBC | OAE | sing | 1.62Å | 1.61Å | |
| OAE | HOAE | sing | 0.98Å | 0.95Å | |
| OAA | HOAA | sing | 0.98Å | 0.95Å | |
| PBD | OAF | doub | 1.50Å | 1.60Å | |
| PBD | OAG | sing | 1.62Å | 1.61Å | |
| PBD | 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) |
| CAX | CAY | CAP | 119.5° | 118.4° |
| CAX | CAY | CAZ | 107.4° | 106.0° |
| CAY | CAX | CAO | 120.1° | 124.1° |
| CAY | CAX | OAT | 107.9° | 110.4° |
| CAP | CAY | CAZ | 133.1° | 135.6° |
| CAY | CAP | CAI | 120.5° | 118.8° |
| CAY | CAP | HAP | 119.8° | 121.1° |
| CAY | CAZ | CBA | 107.7° | 106.0° |
| CAY | CAZ | CAQ | 132.9° | 135.6° |
| CAI | CAP | HAP | 119.8° | 120.1° |
| CAP | CAI | CAH | 120.0° | 121.0° |
| CAP | CAI | HAI | 120.0° | 119.4° |
| CAH | CAI | HAI | 120.0° | 119.6° |
| CAI | CAH | CAO | 119.6° | 121.2° |
| CAI | CAH | HAH | 120.2° | 119.4° |
| CAO | CAH | HAH | 120.2° | 119.3° |
| CAH | CAO | CAX | 120.4° | 116.5° |
| CAH | CAO | HAO | 119.8° | 121.6° |
| CAX | CAO | HAO | 119.8° | 121.9° |
| CAO | CAX | OAT | 132.0° | 125.4° |
| CAX | OAT | CBA | 109.3° | 107.1° |
| OAT | CBA | CAZ | 107.6° | 110.5° |
| OAT | CBA | CAW | 131.5° | 125.4° |
| CAZ | CBA | CAW | 120.8° | 124.1° |
| CBA | CAZ | CAQ | 119.3° | 118.4° |
| CBA | CAW | CAN | 119.5° | 116.5° |
| CBA | CAW | CAV | 119.9° | 121.2° |
| CAZ | CAQ | CAK | 120.5° | 118.8° |
| CAZ | CAQ | HAQ | 119.7° | 121.1° |
| CAK | CAQ | HAQ | 119.7° | 120.1° |
| CAQ | CAK | CAN | 119.8° | 121.0° |
| CAQ | CAK | HAK | 120.1° | 119.4° |
| CAN | CAK | HAK | 120.1° | 119.6° |
| CAK | CAN | CAW | 120.2° | 121.2° |
| CAK | CAN | HAN | 119.9° | 118.6° |
| CAW | CAN | HAN | 119.9° | 120.1° |
| CAN | CAW | CAV | 120.6° | 122.3° |
| CAW | CAV | CAM | 119.3° | 120.2° |
| CAW | CAV | CAR | 121.8° | 120.2° |
| CAM | CAV | CAR | 118.8° | 119.6° |
| CAV | CAM | CAJ | 119.9° | 120.2° |
| CAV | CAM | HAM | 120.1° | 120.6° |
| CAV | CAR | CAU | 121.4° | 120.2° |
| CAV | CAR | HAR | 119.3° | 120.2° |
| CAU | CAR | HAR | 119.3° | 119.6° |
| CAR | CAU | CAL | 119.7° | 120.0° |
| CAR | CAU | CAS | 121.2° | 120.0° |
| CAJ | CAM | HAM | 120.1° | 119.2° |
| CAM | CAJ | CAL | 121.3° | 120.0° |
| CAM | CAJ | HAJ | 119.3° | 120.0° |
| CAL | CAJ | HAJ | 119.4° | 120.0° |
| CAJ | CAL | CAU | 119.0° | 120.0° |
| CAJ | CAL | HAL | 120.5° | 119.5° |
| CAU | CAL | HAL | 120.5° | 120.5° |
| CAL | CAU | CAS | 118.9° | 120.0° |
| CAU | CAS | CBB | 114.1° | 117.4° |
| CAU | CAS | HAS1 | 107.9° | 109.6° |
| CAU | CAS | HAS2 | 106.9° | 108.1° |
| CBB | CAS | HAS1 | 108.0° | 107.7° |
| CBB | CAS | HAS2 | 106.9° | 108.7° |
| CAS | CBB | PBC | 108.7° | 113.2° |
| CAS | CBB | PBD | 114.3° | 107.7° |
| CAS | CBB | OAC | 110.8° | 109.3° |
| HAS1 | CAS | HAS2 | 113.2° | 104.7° |
| PBC | CBB | PBD | 108.4° | 120.9° |
| PBC | CBB | OAC | 106.4° | 103.7° |
| CBB | PBC | OAD | 110.0° | 115.4° |
| CBB | PBC | OAA | 107.8° | 103.8° |
| CBB | PBC | OAE | 105.7° | 103.3° |
| PBD | CBB | OAC | 108.1° | 100.9° |
| CBB | PBD | OAF | 107.1° | 114.7° |
| CBB | PBD | OAG | 103.5° | 102.9° |
| CBB | PBD | OAB | 109.7° | 104.0° |
| CBB | OAC | HOAC | 109.5° | 108.1° |
| OAD | PBC | OAA | 115.5° | 114.4° |
| OAD | PBC | OAE | 106.6° | 115.3° |
| OAA | PBC | OAE | 110.8° | 103.1° |
| PBC | OAA | HOAA | 109.5° | 119.0° |
| PBC | OAE | HOAE | 109.5° | 118.9° |
| OAF | PBD | OAG | 112.2° | 115.3° |
| OAF | PBD | OAB | 110.0° | 115.0° |
| OAG | PBD | OAB | 114.1° | 103.4° |
| PBD | OAG | HOAG | 109.5° | 119.0° |
| PBD | OAB | HOAB | 109.5° | 119.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAY | CAP | CAZ | 179.0° | 179.9° |
| CAX | CAY | CAP | CAI | 0.1° | 0.1° |
| CAX | CAY | CAP | HAP | 179.9° | 180.0° |
| CAY | CAX | CAO | CAH | 0.9° | 0.0° |
| CAY | CAX | CAO | OAT | 179.3° | 179.9° |
| CAY | CAX | CAO | HAO | 179.1° | 179.9° |
| CAY | CAX | OAT | CBA | 0.9° | 0.0° |
| CAX | CAY | CAZ | CBA | 0.6° | 0.0° |
| CAX | CAY | CAZ | CAQ | 174.9° | 180.0° |
| CAY | CAP | CAI | HAP | 180.0° | 180.0° |
| CAY | CAP | CAI | CAH | 0.4° | 0.0° |
| CAY | CAP | CAI | HAI | 179.6° | 180.0° |
| CAP | CAY | CAX | CAO | 0.7° | 0.1° |
| CAP | CAY | CAX | OAT | 179.8° | 180.0° |
| CAP | CAY | CAZ | CBA | 179.7° | 180.0° |
| CAP | CAY | CAZ | CAQ | 4.2° | 0.0° |
| CAZ | CAY | CAP | CAI | 179.0° | 180.0° |
| CAZ | CAY | CAP | HAP | 1.1° | 0.0° |
| CAZ | CAY | CAX | CAO | 178.5° | 180.0° |
| CAZ | CAY | CAX | OAT | 0.9° | 0.0° |
| CAY | CAZ | CBA | OAT | 0.0° | 0.0° |
| CAY | CAZ | CBA | CAQ | 176.2° | 180.0° |
| CAY | CAZ | CBA | CAW | 176.3° | 180.0° |
| CAY | CAZ | CAQ | CAK | 174.9° | 179.9° |
| CAY | CAZ | CAQ | HAQ | 5.1° | 0.0° |
| CAP | CAI | CAH | HAI | 180.0° | 180.0° |
| CAP | CAI | CAH | CAO | 0.3° | 0.1° |
| CAP | CAI | CAH | HAH | 179.7° | 179.9° |
| HAP | CAP | CAI | CAH | 179.6° | 180.0° |
| HAP | CAP | CAI | HAI | 0.4° | 0.0° |
| CAI | CAH | CAO | HAH | 180.0° | 180.0° |
| CAI | CAH | CAO | CAX | 0.4° | 0.1° |
| CAI | CAH | CAO | HAO | 179.6° | 180.0° |
| HAI | CAI | CAH | CAO | 179.7° | 179.9° |
| HAI | CAI | CAH | HAH | 0.3° | 0.1° |
| CAH | CAO | CAX | HAO | 180.0° | 179.9° |
| CAH | CAO | CAX | OAT | 179.9° | 179.9° |
| HAH | CAH | CAO | CAX | 179.6° | 179.9° |
| HAH | CAH | CAO | HAO | 0.4° | 0.0° |
| CAO | CAX | OAT | CBA | 178.5° | 179.9° |
| HAO | CAO | CAX | OAT | 0.1° | 0.0° |
| CAX | OAT | CBA | CAZ | 0.5° | 0.0° |
| CAX | OAT | CBA | CAW | 175.2° | 180.0° |
| OAT | CBA | CAZ | CAW | 176.3° | 180.0° |
| OAT | CBA | CAZ | CAQ | 176.1° | 180.0° |
| OAT | CBA | CAW | CAN | 175.0° | 180.0° |
| OAT | CBA | CAW | CAV | 5.9° | 0.0° |
| CBA | CAZ | CAQ | CAK | 0.1° | 0.0° |
| CBA | CAZ | CAQ | HAQ | 179.9° | 180.0° |
| CAZ | CBA | CAW | CAN | 0.3° | 0.0° |
| CAZ | CBA | CAW | CAV | 178.8° | 180.0° |
| CAW | CBA | CAZ | CAQ | 0.2° | 0.0° |
| CBA | CAW | CAN | CAK | 0.2° | 0.0° |
| CBA | CAW | CAN | CAV | 179.1° | 179.9° |
| CBA | CAW | CAN | HAN | 179.8° | 180.0° |
| CBA | CAW | CAV | CAM | 44.4° | 89.9° |
| CBA | CAW | CAV | CAR | 131.9° | 90.1° |
| CAZ | CAQ | CAK | HAQ | 180.0° | 179.9° |
| CAZ | CAQ | CAK | CAN | 0.2° | 0.1° |
| CAZ | CAQ | CAK | HAK | 179.8° | 180.0° |
| CAQ | CAK | CAN | HAK | 180.0° | 179.9° |
| CAQ | CAK | CAN | CAW | 0.0° | 0.1° |
| CAQ | CAK | CAN | HAN | 180.0° | 179.9° |
| HAQ | CAQ | CAK | CAN | 179.8° | 180.0° |
| HAQ | CAQ | CAK | HAK | 0.3° | 0.1° |
| CAK | CAN | CAW | HAN | 180.0° | 180.0° |
| CAK | CAN | CAW | CAV | 178.9° | 179.9° |
| HAK | CAK | CAN | CAW | 179.9° | 180.0° |
| HAK | CAK | CAN | HAN | 0.0° | 0.0° |
| CAN | CAW | CAV | CAM | 134.8° | 90.0° |
| CAN | CAW | CAV | CAR | 48.9° | 90.0° |
| HAN | CAN | CAW | CAV | 1.1° | 0.1° |
| CAW | CAV | CAM | CAR | 176.4° | 180.0° |
| CAW | CAV | CAR | CAU | 175.6° | 180.0° |
| CAW | CAV | CAR | HAR | 4.4° | 0.0° |
| CAW | CAV | CAM | CAJ | 175.5° | 180.0° |
| CAW | CAV | CAM | HAM | 4.5° | 0.0° |
| CAM | CAV | CAR | CAU | 0.8° | 0.0° |
| CAM | CAV | CAR | HAR | 179.2° | 180.0° |
| CAV | CAM | CAJ | HAM | 180.0° | 180.0° |
| CAV | CAM | CAJ | CAL | 0.4° | 0.0° |
| CAV | CAM | CAJ | HAJ | 179.6° | 179.9° |
| CAV | CAR | CAU | HAR | 180.0° | 180.0° |
| CAR | CAV | CAM | CAJ | 0.9° | 0.0° |
| CAR | CAV | CAM | HAM | 179.1° | 180.0° |
| CAV | CAR | CAU | CAL | 0.1° | 0.0° |
| CAV | CAR | CAU | CAS | 174.3° | 180.0° |
| CAR | CAU | CAL | CAJ | 0.4° | 0.0° |
| CAR | CAU | CAL | CAS | 174.6° | 180.0° |
| CAR | CAU | CAL | HAL | 179.6° | 179.9° |
| CAR | CAU | CAS | CBB | 90.2° | 90.0° |
| CAR | CAU | CAS | HAS1 | 29.8° | 33.1° |
| CAR | CAU | CAS | HAS2 | 151.8° | 146.6° |
| HAR | CAR | CAU | CAL | 179.9° | 180.0° |
| HAR | CAR | CAU | CAS | 5.7° | 0.0° |
| CAM | CAJ | CAL | HAJ | 180.0° | 179.9° |
| CAM | CAJ | CAL | CAU | 0.3° | 0.0° |
| CAM | CAJ | CAL | HAL | 179.7° | 179.9° |
| HAM | CAM | CAJ | CAL | 179.6° | 180.0° |
| HAM | CAM | CAJ | HAJ | 0.4° | 0.1° |
| CAJ | CAL | CAU | HAL | 180.0° | 180.0° |
| CAJ | CAL | CAU | CAS | 175.0° | 179.9° |
| HAJ | CAJ | CAL | CAU | 179.7° | 179.9° |
| HAJ | CAJ | CAL | HAL | 0.3° | 0.0° |
| CAL | CAU | CAS | CBB | 95.3° | 90.0° |
| CAL | CAU | CAS | HAS1 | 144.7° | 146.9° |
| CAL | CAU | CAS | HAS2 | 22.7° | 33.4° |
| HAL | CAL | CAU | CAS | 5.0° | 0.1° |
| CAU | CAS | CBB | HAS1 | 120.0° | 124.1° |
| CAU | CAS | CBB | HAS2 | 117.9° | 123.0° |
| CAU | CAS | HAS1 | HAS2 | 118.1° | 115.8° |
| CAU | CAS | CBB | PBC | 162.8° | 55.0° |
| CAU | CAS | CBB | PBD | 76.0° | 168.8° |
| CAU | CAS | CBB | OAC | 46.3° | 60.0° |
| CBB | CAS | HAS1 | HAS2 | 118.1° | 115.6° |
| CAS | CBB | PBC | PBD | 124.7° | 129.9° |
| CAS | CBB | PBC | OAC | 119.3° | 118.3° |
| CAS | CBB | PBD | OAC | 123.8° | 114.5° |
| CAS | CBB | PBC | OAD | 64.5° | 60.0° |
| CAS | CBB | PBC | OAA | 62.2° | 174.0° |
| CAS | CBB | PBC | OAE | 179.3° | 66.7° |
| CAS | CBB | PBD | OAF | 48.9° | 60.0° |
| CAS | CBB | PBD | OAG | 69.8° | 65.9° |
| CAS | CBB | PBD | OAB | 168.2° | 173.5° |
| CAS | CBB | OAC | HOAC | 31.1° | 71.4° |
| HAS1 | CAS | CBB | PBC | 42.8° | 69.1° |
| HAS1 | CAS | CBB | PBD | 164.0° | 67.2° |
| HAS1 | CAS | CBB | OAC | 73.6° | 175.9° |
| HAS2 | CAS | CBB | PBC | 79.3° | 178.0° |
| HAS2 | CAS | CBB | PBD | 41.9° | 45.7° |
| HAS2 | CAS | CBB | OAC | 164.3° | 63.1° |
| PBC | CBB | PBD | OAC | 114.9° | 113.3° |
| CBB | PBC | OAD | OAA | 122.3° | 120.3° |
| CBB | PBC | OAD | OAE | 114.2° | 120.4° |
| CBB | PBC | OAA | OAE | 115.3° | 107.5° |
| CBB | PBC | OAE | HOAE | 36.4° | 177.7° |
| CBB | PBC | OAA | HOAA | 98.0° | 178.0° |
| PBC | CBB | PBD | OAF | 72.4° | 167.7° |
| PBC | CBB | PBD | OAG | 168.9° | 66.3° |
| PBC | CBB | PBD | OAB | 46.8° | 41.3° |
| PBC | CBB | OAC | HOAC | 148.9° | 49.5° |
| PBD | CBB | PBC | OAD | 60.2° | 170.1° |
| PBD | CBB | PBC | OAA | 173.1° | 44.1° |
| PBD | CBB | PBC | OAE | 54.6° | 63.2° |
| CBB | PBD | OAF | OAG | 112.8° | 119.3° |
| CBB | PBD | OAF | OAB | 119.1° | 120.6° |
| CBB | PBD | OAG | OAB | 119.1° | 108.1° |
| CBB | PBD | OAG | HOAG | 90.0° | 177.3° |
| CBB | PBD | OAB | HOAB | 84.9° | 178.0° |
| PBD | CBB | OAC | HOAC | 94.8° | 175.3° |
| OAC | CBB | PBC | OAD | 176.2° | 58.3° |
| OAC | CBB | PBC | OAA | 57.1° | 67.7° |
| OAC | CBB | PBC | OAE | 61.4° | 175.0° |
| OAC | CBB | PBD | OAF | 172.7° | 54.4° |
| OAC | CBB | PBD | OAG | 54.0° | 179.6° |
| OAC | CBB | PBD | OAB | 68.0° | 72.0° |
| OAD | PBC | OAA | OAE | 121.3° | 125.9° |
| OAD | PBC | OAE | HOAE | 153.4° | 50.9° |
| OAD | PBC | OAA | HOAA | 25.4° | 51.4° |
| OAA | PBC | OAE | HOAE | 80.2° | 74.5° |
| OAE | PBC | OAA | HOAA | 146.8° | 74.5° |
| OAF | PBD | OAG | OAB | 125.9° | 126.3° |
| OAF | PBD | OAG | HOAG | 25.1° | 51.8° |
| OAF | PBD | OAB | HOAB | 157.6° | 51.7° |
| OAG | PBD | OAB | HOAB | 30.6° | 74.8° |
| OAB | PBD | OAG | HOAG | 150.9° | 74.6° |
