PBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAP | sing | 1.43Å | 1.48Å | |
| CAB | OAQ | sing | 1.43Å | 1.46Å | |
| SAC | CAR | doub | 1.71Å | 1.75Å | |
| CAD | CAG | doub | 1.35Å | 1.34Å | Aromatic |
| CAD | NAM | sing | 1.34Å | 1.35Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.42Å | Aromatic |
| CAE | CAS | sing | 1.39Å | 1.41Å | Aromatic |
| CAF | CAT | sing | 1.39Å | 1.42Å | Aromatic |
| CAG | NAV | sing | 1.37Å | 1.32Å | Aromatic |
| CAH | NAM | doub | 1.31Å | 1.36Å | Aromatic |
| CAH | NAV | sing | 1.35Å | 1.34Å | Aromatic |
| CAI | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.50Å | |
| CAJ | CAL | sing | 1.53Å | 1.49Å | |
| CAK | NAN | sing | 1.47Å | 1.48Å | |
| CAL | NAV | sing | 1.46Å | 1.48Å | |
| NAN | CAR | sing | 1.35Å | 1.31Å | |
| NAO | CAR | sing | 1.35Å | 1.33Å | |
| NAO | CAS | sing | 1.40Å | 1.36Å | |
| OAP | CAT | sing | 1.36Å | 1.40Å | |
| OAQ | CAU | sing | 1.36Å | 1.40Å | |
| CAT | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAP | CAT | 115.5° | 117.0° |
| OAP | CAA | HAA | 109.5° | 109.5° |
| OAP | CAA | HAAA | 109.5° | 109.5° |
| OAP | CAA | HAAB | 109.4° | 109.4° |
| CAB | OAQ | CAU | 119.2° | 117.0° |
| OAQ | CAB | HAB | 109.5° | 109.5° |
| OAQ | CAB | HABA | 109.4° | 109.5° |
| OAQ | CAB | HABB | 109.4° | 109.5° |
| SAC | CAR | NAN | 121.5° | 120.0° |
| SAC | CAR | NAO | 120.6° | 120.0° |
| CAG | CAD | NAM | 108.5° | 108.0° |
| CAD | CAG | NAV | 108.2° | 106.8° |
| CAG | CAD | HAD | 125.8° | 126.0° |
| CAD | CAG | HAG | 125.9° | 126.6° |
| CAD | NAM | CAH | 105.9° | 109.3° |
| NAM | CAD | HAD | 125.7° | 126.0° |
| CAF | CAE | CAS | 118.4° | 120.0° |
| CAE | CAF | CAT | 119.0° | 120.1° |
| CAF | CAE | HAE | 120.8° | 120.0° |
| CAE | CAF | HAF | 120.5° | 119.9° |
| CAE | CAS | CAI | 122.5° | 120.0° |
| CAE | CAS | NAO | 121.8° | 120.0° |
| CAS | CAE | HAE | 120.8° | 119.9° |
| CAF | CAT | OAP | 124.8° | 120.0° |
| CAF | CAT | CAU | 120.2° | 120.0° |
| CAT | CAF | HAF | 120.5° | 119.9° |
| CAG | NAV | CAH | 108.2° | 107.2° |
| CAG | NAV | CAL | 129.7° | 126.4° |
| NAV | CAG | HAG | 125.9° | 126.6° |
| NAM | CAH | NAV | 108.9° | 108.7° |
| NAM | CAH | HAH | 125.6° | 125.7° |
| CAH | NAV | CAL | 121.9° | 126.4° |
| NAV | CAH | HAH | 125.5° | 125.6° |
| CAS | CAI | CAU | 118.8° | 119.9° |
| CAI | CAS | NAO | 115.7° | 119.9° |
| CAS | CAI | HAI | 120.6° | 120.0° |
| CAI | CAU | OAQ | 120.7° | 120.1° |
| CAI | CAU | CAT | 120.7° | 119.9° |
| CAU | CAI | HAI | 120.6° | 120.0° |
| CAK | CAJ | CAL | 111.0° | 109.5° |
| CAJ | CAK | NAN | 106.4° | 109.5° |
| CAK | CAJ | HAJ | 108.9° | 109.5° |
| CAK | CAJ | HAJA | 108.9° | 109.5° |
| CAJ | CAK | HAK | 110.5° | 109.5° |
| CAJ | CAK | HAKA | 110.5° | 109.5° |
| CAJ | CAL | NAV | 110.5° | 109.5° |
| CAL | CAJ | HAJ | 109.0° | 109.5° |
| CAL | CAJ | HAJA | 108.9° | 109.5° |
| CAJ | CAL | HAL | 109.1° | 109.5° |
| CAJ | CAL | HALA | 109.1° | 109.5° |
| CAK | NAN | CAR | 124.0° | 120.0° |
| NAN | CAK | HAK | 110.5° | 109.5° |
| NAN | CAK | HAKA | 110.5° | 109.4° |
| CAK | NAN | HNAN | 118.0° | 120.0° |
| NAV | CAL | HAL | 109.2° | 109.5° |
| NAV | CAL | HALA | 109.1° | 109.4° |
| NAN | CAR | NAO | 117.8° | 120.0° |
| CAR | NAN | HNAN | 118.0° | 120.0° |
| CAR | NAO | CAS | 126.8° | 120.0° |
| CAR | NAO | HNAO | 116.6° | 120.0° |
| CAS | NAO | HNAO | 116.6° | 120.1° |
| OAP | CAT | CAU | 114.6° | 120.0° |
| OAQ | CAU | CAT | 118.2° | 120.1° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAJ | CAJ | HAJA | 110.0° | 109.4° |
| HAK | CAK | HAKA | 108.4° | 109.5° |
| HAL | CAL | HALA | 109.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAP | CAT | CAF | 3.7° | 0.0° |
| CAA | OAP | CAT | CAU | 168.5° | 180.0° |
| OAP | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAP | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAP | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAB | OAQ | CAU | CAI | 8.5° | 0.0° |
| CAB | OAQ | CAU | CAT | 178.6° | 180.0° |
| OAQ | CAB | HAB | HABA | 120.0° | 120.0° |
| OAQ | CAB | HAB | HABB | 120.0° | 120.1° |
| OAQ | CAB | HABA | HABB | 120.0° | 120.1° |
| SAC | CAR | NAN | CAK | 0.3° | 0.0° |
| SAC | CAR | NAN | NAO | 179.5° | 180.0° |
| SAC | CAR | NAO | CAS | 176.9° | 4.2° |
| SAC | CAR | NAN | HNAN | 179.8° | 180.0° |
| SAC | CAR | NAO | HNAO | 3.2° | 175.8° |
| CAG | CAD | NAM | HAD | 180.0° | 179.8° |
| CAD | CAG | NAV | HAG | 180.0° | 180.0° |
| CAG | CAD | NAM | CAH | 5.7° | 0.0° |
| CAD | CAG | NAV | CAH | 4.8° | 0.0° |
| CAD | CAG | NAV | CAL | 179.2° | 180.0° |
| NAM | CAD | CAG | NAV | 6.6° | 0.0° |
| CAD | NAM | CAH | NAV | 2.8° | 0.0° |
| NAM | CAD | CAG | HAG | 173.4° | 180.0° |
| CAD | NAM | CAH | HAH | 177.2° | 180.0° |
| CAF | CAE | CAS | HAE | 180.0° | 179.8° |
| CAE | CAF | CAT | HAF | 180.0° | 179.9° |
| CAF | CAE | CAS | CAI | 1.1° | 0.1° |
| CAF | CAE | CAS | NAO | 179.8° | 180.0° |
| CAE | CAF | CAT | OAP | 175.5° | 179.9° |
| CAE | CAF | CAT | CAU | 3.8° | 0.0° |
| CAS | CAE | CAF | CAT | 0.9° | 0.1° |
| CAE | CAS | CAI | NAO | 178.8° | 179.9° |
| CAE | CAS | CAI | CAU | 4.1° | 0.1° |
| CAE | CAS | NAO | CAR | 73.5° | 45.5° |
| CAS | CAE | CAF | HAF | 179.2° | 180.0° |
| CAE | CAS | CAI | HAI | 175.9° | 180.0° |
| CAE | CAS | NAO | HNAO | 106.4° | 134.5° |
| CAF | CAT | CAU | CAI | 6.9° | 0.0° |
| CAF | CAT | OAP | CAU | 172.1° | 180.0° |
| CAF | CAT | CAU | OAQ | 179.8° | 179.9° |
| CAT | CAF | CAE | HAE | 179.2° | 179.7° |
| CAG | NAV | CAH | NAM | 1.2° | 0.0° |
| CAG | NAV | CAH | CAL | 175.0° | 180.0° |
| CAG | NAV | CAL | CAJ | 82.5° | 90.0° |
| NAV | CAG | CAD | HAD | 173.4° | 179.7° |
| CAG | NAV | CAH | HAH | 178.8° | 180.0° |
| CAG | NAV | CAL | HAL | 37.5° | 30.1° |
| CAG | NAV | CAL | HALA | 157.5° | 150.0° |
| NAM | CAH | NAV | HAH | 180.0° | 180.0° |
| NAM | CAH | NAV | CAL | 176.2° | 180.0° |
| CAH | NAM | CAD | HAD | 174.3° | 179.7° |
| CAH | NAV | CAL | CAJ | 91.3° | 90.0° |
| CAH | NAV | CAG | HAG | 175.2° | 180.0° |
| CAH | NAV | CAL | HAL | 148.7° | 150.0° |
| CAH | NAV | CAL | HALA | 28.7° | 30.0° |
| CAS | CAI | CAU | HAI | 180.0° | 180.0° |
| CAI | CAS | NAO | CAR | 107.6° | 134.7° |
| CAS | CAI | CAU | OAQ | 179.7° | 179.9° |
| CAS | CAI | CAU | CAT | 7.0° | 0.0° |
| CAI | CAS | CAE | HAE | 179.0° | 179.7° |
| CAI | CAS | NAO | HNAO | 72.4° | 45.3° |
| CAU | CAI | CAS | NAO | 177.1° | 179.9° |
| CAI | CAU | CAT | OAP | 179.5° | 180.0° |
| CAI | CAU | OAQ | CAT | 172.9° | 179.9° |
| CAK | CAJ | CAL | HAJ | 120.0° | 120.0° |
| CAK | CAJ | CAL | HAJA | 120.0° | 120.0° |
| CAJ | CAK | NAN | HAK | 120.0° | 120.0° |
| CAJ | CAK | NAN | HAKA | 120.0° | 120.0° |
| CAK | CAJ | CAL | NAV | 177.8° | 180.0° |
| CAJ | CAK | NAN | CAR | 165.2° | 180.0° |
| CAK | CAJ | HAJ | HAJA | 119.4° | 120.0° |
| CAJ | CAK | HAK | HAKA | 121.2° | 120.1° |
| CAK | CAJ | CAL | HAL | 62.2° | 60.0° |
| CAK | CAJ | CAL | HALA | 57.8° | 60.0° |
| CAJ | CAK | NAN | HNAN | 14.8° | 0.0° |
| CAL | CAJ | CAK | NAN | 172.1° | 180.0° |
| CAJ | CAL | NAV | HAL | 120.0° | 120.0° |
| CAJ | CAL | NAV | HALA | 120.0° | 120.0° |
| CAL | CAJ | HAJ | HAJA | 119.4° | 120.0° |
| CAL | CAJ | CAK | HAK | 52.1° | 60.0° |
| CAL | CAJ | CAK | HAKA | 67.9° | 60.0° |
| CAJ | CAL | HAL | HALA | 119.6° | 120.0° |
| CAK | NAN | CAR | HNAN | 180.0° | 179.9° |
| CAK | NAN | CAR | NAO | 179.7° | 180.0° |
| NAN | CAK | CAJ | HAJ | 52.1° | 60.0° |
| NAN | CAK | CAJ | HAJA | 67.9° | 60.0° |
| NAN | CAK | HAK | HAKA | 121.2° | 119.9° |
| CAL | NAV | CAG | HAG | 0.8° | 0.0° |
| CAL | NAV | CAH | HAH | 3.8° | 0.0° |
| NAV | CAL | CAJ | HAJ | 57.8° | 60.0° |
| NAV | CAL | CAJ | HAJA | 62.2° | 60.0° |
| NAV | CAL | HAL | HALA | 119.6° | 119.9° |
| NAN | CAR | NAO | CAS | 2.6° | 175.7° |
| CAR | NAN | CAK | HAK | 74.8° | 60.0° |
| CAR | NAN | CAK | HAKA | 45.2° | 60.0° |
| NAN | CAR | NAO | HNAO | 177.3° | 4.3° |
| CAR | NAO | CAS | HNAO | 180.0° | 180.0° |
| NAO | CAR | NAN | HNAN | 0.3° | 0.1° |
| NAO | CAS | CAE | HAE | 0.2° | 0.2° |
| NAO | CAS | CAI | HAI | 2.9° | 0.1° |
| OAP | CAT | CAU | OAQ | 7.6° | 0.1° |
| CAT | OAP | CAA | HAA | 180.0° | 180.0° |
| CAT | OAP | CAA | HAAA | 60.0° | 59.9° |
| CAT | OAP | CAA | HAAB | 60.0° | 60.0° |
| OAP | CAT | CAF | HAF | 4.5° | 0.0° |
| CAU | OAQ | CAB | HAB | 180.0° | 180.0° |
| CAU | OAQ | CAB | HABA | 60.0° | 60.0° |
| CAU | OAQ | CAB | HABB | 60.0° | 60.0° |
| OAQ | CAU | CAI | HAI | 0.3° | 0.1° |
| CAU | CAT | CAF | HAF | 176.2° | 179.9° |
| CAT | CAU | CAI | HAI | 173.0° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.1° | 119.9° |
| HAD | CAD | CAG | HAG | 6.5° | 0.2° |
| HAE | CAE | CAF | HAF | 0.8° | 0.2° |
| HAJ | CAJ | CAK | HAK | 67.9° | 60.0° |
| HAJ | CAJ | CAK | HAKA | 172.1° | 180.0° |
| HAJ | CAJ | CAL | HAL | 177.8° | 180.0° |
| HAJ | CAJ | CAL | HALA | 62.2° | 60.0° |
| HAJA | CAJ | CAK | HAK | 172.1° | 180.0° |
| HAJA | CAJ | CAK | HAKA | 52.1° | 60.0° |
| HAJA | CAJ | CAL | HAL | 57.8° | 60.0° |
| HAJA | CAJ | CAL | HALA | 177.8° | 180.0° |
| HAK | CAK | NAN | HNAN | 105.2° | 120.1° |
| HAKA | CAK | NAN | HNAN | 134.8° | 120.0° |
