PW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAM | doub | 1.21Å | 1.30Å | |
| CAB | CAO | sing | 1.51Å | 1.53Å | |
| CAM | CAI | sing | 1.51Å | 1.51Å | |
| CAM | NAK | sing | 1.35Å | 1.28Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| NAJ | CAO | doub | 1.32Å | 1.36Å | Aromatic |
| NAJ | CAP | sing | 1.32Å | 1.36Å | Aromatic |
| CAO | CAQ | sing | 1.38Å | 1.42Å | Aromatic |
| OAC | CAL | doub | 1.21Å | 1.23Å | |
| CAH | CAL | sing | 1.51Å | 1.54Å | |
| CAP | NAK | sing | 1.39Å | 1.43Å | |
| CAP | CAG | doub | 1.39Å | 1.38Å | Aromatic |
| CAQ | BR1 | sing | 1.89Å | 1.96Å | |
| CAQ | CAN | doub | 1.39Å | 1.37Å | Aromatic |
| CAL | OAE | sing | 1.34Å | 1.23Å | |
| CAG | CAN | sing | 1.38Å | 1.34Å | Aromatic |
| CAN | CAA | sing | 1.51Å | 1.53Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG1 | sing | 1.08Å | 1.08Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| NAK | HAA | sing | 0.97Å | 1.00Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAM | CAI | 119.4° | 120.0° |
| OAD | CAM | NAK | 125.1° | 120.0° |
| CAB | CAO | NAJ | 120.6° | 119.6° |
| CAB | CAO | CAQ | 118.7° | 119.6° |
| CAO | CAB | HAB1 | 109.5° | 109.5° |
| CAO | CAB | HAB2 | 109.5° | 109.5° |
| CAO | CAB | HAB3 | 109.5° | 109.5° |
| CAI | CAM | NAK | 115.5° | 120.0° |
| CAM | CAI | CAH | 117.1° | 109.5° |
| CAM | CAI | HAI1 | 107.6° | 109.5° |
| CAM | CAI | HAI2 | 107.5° | 109.5° |
| CAM | NAK | CAP | 125.0° | 120.0° |
| CAM | NAK | HAA | 117.5° | 120.0° |
| CAI | CAH | CAL | 105.1° | 109.5° |
| CAI | CAH | HAH1 | 110.6° | 109.5° |
| CAI | CAH | HAH2 | 110.6° | 109.5° |
| CAH | CAI | HAI1 | 107.5° | 109.5° |
| CAH | CAI | HAI2 | 107.5° | 109.5° |
| CAO | NAJ | CAP | 116.3° | 121.7° |
| NAJ | CAO | CAQ | 120.8° | 120.8° |
| NAJ | CAP | NAK | 125.1° | 119.7° |
| NAJ | CAP | CAG | 124.1° | 120.6° |
| CAO | CAQ | BR1 | 122.4° | 120.4° |
| CAO | CAQ | CAN | 120.1° | 119.3° |
| OAC | CAL | CAH | 117.4° | 119.9° |
| OAC | CAL | OAE | 123.4° | 120.0° |
| CAH | CAL | OAE | 119.1° | 120.0° |
| CAL | CAH | HAH1 | 110.5° | 109.4° |
| CAL | CAH | HAH2 | 110.6° | 109.5° |
| NAK | CAP | CAG | 110.8° | 119.7° |
| CAP | NAK | HAA | 117.5° | 120.0° |
| CAP | CAG | CAN | 119.2° | 119.1° |
| CAP | CAG | HAG1 | 120.4° | 120.4° |
| BR1 | CAQ | CAN | 117.5° | 120.4° |
| CAQ | CAN | CAG | 119.5° | 118.5° |
| CAQ | CAN | CAA | 120.8° | 120.8° |
| CAL | OAE | H1 | 109.5° | 117.0° |
| CAG | CAN | CAA | 119.7° | 120.8° |
| CAN | CAG | HAG1 | 120.4° | 120.4° |
| CAN | CAA | HAA3 | 109.5° | 109.5° |
| CAN | CAA | HAA1 | 109.5° | 109.5° |
| CAN | CAA | HAA2 | 109.5° | 109.5° |
| HAA3 | CAA | HAA1 | 109.5° | 109.5° |
| HAA3 | CAA | HAA2 | 109.4° | 109.4° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB2 | 109.4° | 109.4° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.4° |
| HAH1 | CAH | HAH2 | 109.5° | 109.4° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAM | CAI | NAK | 179.8° | 180.0° |
| OAD | CAM | CAI | CAH | 75.4° | 0.0° |
| OAD | CAM | NAK | CAP | 7.3° | 5.0° |
| OAD | CAM | CAI | HAI1 | 163.5° | 120.0° |
| OAD | CAM | CAI | HAI2 | 45.7° | 120.0° |
| OAD | CAM | NAK | HAA | 172.7° | 174.9° |
| CAB | CAO | NAJ | CAQ | 179.6° | 180.0° |
| CAB | CAO | NAJ | CAP | 179.8° | 179.1° |
| CAB | CAO | CAQ | BR1 | 0.3° | 0.1° |
| CAB | CAO | CAQ | CAN | 179.5° | 179.4° |
| CAO | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAO | CAB | HAB1 | HAB3 | 120.0° | 120.1° |
| CAO | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAM | CAI | CAH | HAI1 | 121.1° | 120.0° |
| CAM | CAI | CAH | HAI2 | 121.1° | 120.0° |
| CAM | CAI | CAH | CAL | 167.9° | 180.0° |
| CAI | CAM | NAK | CAP | 172.5° | 174.9° |
| CAM | CAI | CAH | HAH1 | 72.8° | 60.0° |
| CAM | CAI | CAH | HAH2 | 48.6° | 60.0° |
| CAM | CAI | HAI1 | HAI2 | 116.6° | 120.0° |
| CAI | CAM | NAK | HAA | 7.5° | 5.1° |
| NAK | CAM | CAI | CAH | 104.8° | 180.0° |
| CAM | NAK | CAP | NAJ | 36.0° | 5.0° |
| CAM | NAK | CAP | HAA | 180.0° | 180.0° |
| CAM | NAK | CAP | CAG | 145.1° | 174.9° |
| NAK | CAM | CAI | HAI1 | 16.3° | 60.0° |
| NAK | CAM | CAI | HAI2 | 134.1° | 60.0° |
| CAI | CAH | CAL | OAC | 121.0° | 0.1° |
| CAI | CAH | CAL | HAH1 | 119.3° | 120.0° |
| CAI | CAH | CAL | HAH2 | 119.3° | 120.1° |
| CAI | CAH | CAL | OAE | 55.7° | 180.0° |
| CAI | CAH | HAH1 | HAH2 | 122.1° | 120.1° |
| CAH | CAI | HAI1 | HAI2 | 116.5° | 120.0° |
| CAO | NAJ | CAP | NAK | 179.3° | 179.5° |
| CAO | NAJ | CAP | CAG | 0.5° | 0.6° |
| NAJ | CAO | CAQ | BR1 | 179.3° | 179.9° |
| NAJ | CAO | CAQ | CAN | 0.9° | 0.6° |
| NAJ | CAO | CAB | HAB1 | 0.0° | 90.0° |
| NAJ | CAO | CAB | HAB2 | 120.0° | 30.0° |
| NAJ | CAO | CAB | HAB3 | 120.0° | 149.9° |
| CAP | NAJ | CAO | CAQ | 0.5° | 0.9° |
| NAJ | CAP | NAK | CAG | 178.9° | 179.9° |
| NAJ | CAP | CAG | CAN | 1.2° | 0.0° |
| NAJ | CAP | CAG | HAG1 | 178.8° | 179.7° |
| NAJ | CAP | NAK | HAA | 144.0° | 174.9° |
| CAO | CAQ | BR1 | CAN | 179.8° | 179.4° |
| CAO | CAQ | CAN | CAG | 0.2° | 0.0° |
| CAO | CAQ | CAN | CAA | 179.9° | 179.9° |
| CAQ | CAO | CAB | HAB1 | 179.6° | 90.0° |
| CAQ | CAO | CAB | HAB2 | 59.7° | 150.1° |
| CAQ | CAO | CAB | HAB3 | 60.4° | 30.1° |
| OAC | CAL | CAH | OAE | 176.7° | 179.9° |
| OAC | CAL | CAH | HAH1 | 1.7° | 120.1° |
| OAC | CAL | CAH | HAH2 | 119.7° | 120.0° |
| OAC | CAL | OAE | H1 | 0.0° | 0.1° |
| CAL | CAH | HAH1 | HAH2 | 122.0° | 120.0° |
| CAL | CAH | CAI | HAI1 | 46.8° | 60.0° |
| CAL | CAH | CAI | HAI2 | 71.0° | 60.1° |
| CAH | CAL | OAE | H1 | 176.4° | 180.0° |
| NAK | CAP | CAG | CAN | 179.9° | 179.9° |
| NAK | CAP | CAG | HAG1 | 0.1° | 0.2° |
| CAP | CAG | CAN | CAQ | 0.8° | 0.3° |
| CAP | CAG | CAN | HAG1 | 180.0° | 179.7° |
| CAP | CAG | CAN | CAA | 179.1° | 179.8° |
| CAG | CAP | NAK | HAA | 34.9° | 5.1° |
| BR1 | CAQ | CAN | CAG | 180.0° | 179.4° |
| BR1 | CAQ | CAN | CAA | 0.1° | 0.6° |
| CAQ | CAN | CAG | CAA | 179.9° | 179.9° |
| CAQ | CAN | CAA | HAA3 | 89.9° | 90.1° |
| CAQ | CAN | CAA | HAA1 | 150.0° | 29.9° |
| CAQ | CAN | CAA | HAA2 | 30.0° | 150.0° |
| CAQ | CAN | CAG | HAG1 | 179.2° | 180.0° |
| OAE | CAL | CAH | HAH1 | 175.0° | 60.1° |
| OAE | CAL | CAH | HAH2 | 63.7° | 59.9° |
| CAG | CAN | CAA | HAA3 | 90.0° | 90.0° |
| CAG | CAN | CAA | HAA1 | 30.1° | 150.0° |
| CAG | CAN | CAA | HAA2 | 150.1° | 29.9° |
| CAN | CAA | HAA3 | HAA1 | 120.0° | 120.0° |
| CAN | CAA | HAA3 | HAA2 | 120.0° | 120.0° |
| CAN | CAA | HAA1 | HAA2 | 120.0° | 120.1° |
| CAA | CAN | CAG | HAG1 | 0.9° | 0.1° |
| HAA3 | CAA | HAA1 | HAA2 | 120.0° | 119.9° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAH1 | CAH | CAI | HAI1 | 166.1° | 60.0° |
| HAH1 | CAH | CAI | HAI2 | 48.3° | 180.0° |
| HAH2 | CAH | CAI | HAI1 | 72.5° | 180.0° |
| HAH2 | CAH | CAI | HAI2 | 169.7° | 60.0° |
