PNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAE | sing | 1.43Å | 1.45Å | |
| CAA | CAF | sing | 1.53Å | 1.52Å | |
| CAB | CAF | sing | 1.53Å | 1.56Å | |
| OAC | CAO | doub | 1.21Å | 1.25Å | |
| OAD | CAP | doub | 1.21Å | 1.23Å | |
| CAF | CAI | sing | 1.53Å | 1.53Å | |
| CAF | CAQ | sing | 1.53Å | 1.55Å | |
| SAG | CAH | sing | 1.81Å | 1.84Å | |
| CAH | CAJ | sing | 1.53Å | 1.51Å | |
| CAJ | NAM | sing | 1.46Å | 1.45Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | NAN | sing | 1.47Å | 1.47Å | |
| CAL | CAO | sing | 1.51Å | 1.55Å | |
| NAM | CAO | sing | 1.35Å | 1.34Å | |
| NAN | CAP | sing | 1.35Å | 1.33Å | |
| CAP | CAQ | sing | 1.51Å | 1.57Å | |
| CAQ | OAR | sing | 1.43Å | 1.41Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | 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 | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| SAG | HSAG | sing | 1.34Å | 1.30Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAI | HAIB | sing | 1.09Å | 1.10Å | |
| 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 | |
| NAM | HNAM | sing | 0.97Å | 1.00Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAR | HOAR | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAA | CAF | 108.6° | 109.5° |
| OAE | CAA | HAA | 109.8° | 109.5° |
| OAE | CAA | HAAA | 109.8° | 109.5° |
| CAA | OAE | HOAE | 109.5° | 114.0° |
| CAA | CAF | CAB | 110.2° | 109.5° |
| CAA | CAF | CAI | 108.7° | 109.5° |
| CAA | CAF | CAQ | 105.0° | 109.5° |
| CAF | CAA | HAA | 109.7° | 109.5° |
| CAF | CAA | HAAA | 109.8° | 109.5° |
| CAB | CAF | CAI | 111.1° | 109.5° |
| CAB | CAF | CAQ | 113.8° | 109.5° |
| CAF | CAB | HAB | 109.5° | 109.4° |
| CAF | CAB | HABA | 109.5° | 109.5° |
| CAF | CAB | HABB | 109.5° | 109.5° |
| OAC | CAO | CAL | 123.5° | 120.0° |
| OAC | CAO | NAM | 124.7° | 120.0° |
| OAD | CAP | NAN | 121.9° | 120.0° |
| OAD | CAP | CAQ | 119.2° | 120.0° |
| CAI | CAF | CAQ | 107.9° | 109.5° |
| CAF | CAI | HAI | 109.5° | 109.4° |
| CAF | CAI | HAIA | 109.5° | 109.5° |
| CAF | CAI | HAIB | 109.5° | 109.5° |
| CAF | CAQ | CAP | 116.1° | 109.5° |
| CAF | CAQ | OAR | 109.9° | 109.5° |
| CAF | CAQ | HAQ | 105.6° | 109.5° |
| SAG | CAH | CAJ | 107.0° | 109.5° |
| CAH | SAG | HSAG | 102.0° | 103.0° |
| SAG | CAH | HAH | 110.3° | 109.4° |
| SAG | CAH | HAHA | 110.3° | 109.5° |
| CAH | CAJ | NAM | 113.9° | 109.5° |
| CAJ | CAH | HAH | 110.3° | 109.4° |
| CAJ | CAH | HAHA | 110.3° | 109.5° |
| CAH | CAJ | HAJ | 108.0° | 109.4° |
| CAH | CAJ | HAJA | 108.0° | 109.5° |
| CAJ | NAM | CAO | 124.7° | 120.0° |
| NAM | CAJ | HAJ | 108.0° | 109.5° |
| NAM | CAJ | HAJA | 108.0° | 109.5° |
| CAJ | NAM | HNAM | 117.7° | 119.9° |
| CAL | CAK | NAN | 111.9° | 109.5° |
| CAK | CAL | CAO | 116.9° | 109.5° |
| CAL | CAK | HAK | 108.7° | 109.4° |
| CAL | CAK | HAKA | 108.7° | 109.4° |
| CAK | CAL | HAL | 107.1° | 109.4° |
| CAK | CAL | HALA | 107.0° | 109.5° |
| CAK | NAN | CAP | 120.0° | 119.9° |
| NAN | CAK | HAK | 108.7° | 109.5° |
| NAN | CAK | HAKA | 108.7° | 109.5° |
| CAK | NAN | HNAN | 120.0° | 120.0° |
| CAL | CAO | NAM | 111.9° | 120.0° |
| CAO | CAL | HAL | 107.0° | 109.5° |
| CAO | CAL | HALA | 107.1° | 109.5° |
| CAO | NAM | HNAM | 117.6° | 120.0° |
| NAN | CAP | CAQ | 118.9° | 119.9° |
| CAP | NAN | HNAN | 120.0° | 120.1° |
| CAP | CAQ | OAR | 112.7° | 109.5° |
| CAP | CAQ | HAQ | 102.3° | 109.5° |
| OAR | CAQ | HAQ | 109.5° | 109.4° |
| CAQ | OAR | HOAR | 109.5° | 114.0° |
| HAA | CAA | HAAA | 109.2° | 109.4° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAH | CAH | HAHA | 108.6° | 109.5° |
| HAI | CAI | HAIA | 109.5° | 109.5° |
| HAI | CAI | HAIB | 109.4° | 109.5° |
| HAIA | CAI | HAIB | 109.5° | 109.5° |
| HAJ | CAJ | HAJA | 110.9° | 109.4° |
| HAK | CAK | HAKA | 110.3° | 109.5° |
| HAL | CAL | HALA | 111.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAA | CAF | HAA | 120.0° | 120.0° |
| OAE | CAA | CAF | HAAA | 120.0° | 120.0° |
| OAE | CAA | CAF | CAB | 166.7° | 60.0° |
| OAE | CAA | CAF | CAI | 71.4° | 60.0° |
| OAE | CAA | CAF | CAQ | 43.8° | 180.0° |
| OAE | CAA | HAA | HAAA | 120.4° | 120.0° |
| CAA | CAF | CAB | CAI | 120.5° | 120.0° |
| CAA | CAF | CAB | CAQ | 117.6° | 120.0° |
| CAA | CAF | CAI | CAQ | 113.3° | 120.0° |
| CAA | CAF | CAQ | CAP | 172.1° | 54.6° |
| CAA | CAF | CAQ | OAR | 58.4° | 65.4° |
| CAF | CAA | HAA | HAAA | 120.3° | 120.0° |
| CAA | CAF | CAB | HAB | 180.0° | 67.0° |
| CAA | CAF | CAB | HABA | 60.0° | 173.1° |
| CAA | CAF | CAB | HABB | 60.0° | 53.0° |
| CAF | CAA | OAE | HOAE | 180.0° | 180.0° |
| CAA | CAF | CAI | HAI | 180.0° | 63.2° |
| CAA | CAF | CAI | HAIA | 60.0° | 176.8° |
| CAA | CAF | CAI | HAIB | 60.0° | 56.8° |
| CAA | CAF | CAQ | HAQ | 59.6° | 174.7° |
| CAB | CAF | CAI | CAQ | 125.3° | 120.0° |
| CAB | CAF | CAQ | CAP | 67.4° | 65.4° |
| CAB | CAF | CAQ | OAR | 62.1° | 174.6° |
| CAB | CAF | CAA | HAA | 46.7° | 180.0° |
| CAB | CAF | CAA | HAAA | 73.3° | 60.0° |
| CAF | CAB | HAB | HABA | 120.0° | 119.9° |
| CAF | CAB | HAB | HABB | 120.0° | 120.0° |
| CAF | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAF | CAI | HAI | 58.7° | 176.8° |
| CAB | CAF | CAI | HAIA | 61.4° | 56.8° |
| CAB | CAF | CAI | HAIB | 178.6° | 63.2° |
| CAB | CAF | CAQ | HAQ | 179.8° | 54.7° |
| OAC | CAO | NAM | CAJ | 4.1° | 0.0° |
| OAC | CAO | CAL | CAK | 54.2° | 0.1° |
| OAC | CAO | CAL | NAM | 178.5° | 179.9° |
| OAC | CAO | CAL | HAL | 174.2° | 120.0° |
| OAC | CAO | CAL | HALA | 65.8° | 120.0° |
| OAC | CAO | NAM | HNAM | 175.9° | 180.0° |
| OAD | CAP | CAQ | CAF | 87.3° | 106.1° |
| OAD | CAP | NAN | CAK | 1.6° | 5.0° |
| OAD | CAP | NAN | CAQ | 177.2° | 180.0° |
| OAD | CAP | CAQ | OAR | 144.6° | 13.9° |
| OAD | CAP | NAN | HNAN | 178.4° | 175.0° |
| OAD | CAP | CAQ | HAQ | 27.0° | 133.9° |
| CAI | CAF | CAQ | CAP | 56.3° | 174.6° |
| CAI | CAF | CAQ | OAR | 174.2° | 54.6° |
| CAI | CAF | CAA | HAA | 168.6° | 60.1° |
| CAI | CAF | CAA | HAAA | 48.6° | 180.0° |
| CAI | CAF | CAB | HAB | 59.5° | 53.0° |
| CAI | CAF | CAB | HABA | 179.5° | 67.0° |
| CAI | CAF | CAB | HABB | 60.5° | 173.0° |
| CAF | CAI | HAI | HAIA | 120.0° | 120.0° |
| CAF | CAI | HAI | HAIB | 120.0° | 120.0° |
| CAF | CAI | HAIA | HAIB | 120.0° | 120.0° |
| CAI | CAF | CAQ | HAQ | 56.1° | 65.3° |
| CAF | CAQ | CAP | NAN | 95.3° | 73.9° |
| CAF | CAQ | CAP | OAR | 128.1° | 120.0° |
| CAF | CAQ | CAP | HAQ | 114.4° | 120.1° |
| CAF | CAQ | OAR | HAQ | 115.6° | 120.0° |
| CAQ | CAF | CAA | HAA | 76.2° | 60.0° |
| CAQ | CAF | CAA | HAAA | 163.9° | 60.0° |
| CAQ | CAF | CAB | HAB | 62.5° | 173.0° |
| CAQ | CAF | CAB | HABA | 57.5° | 53.0° |
| CAQ | CAF | CAB | HABB | 177.5° | 67.0° |
| CAQ | CAF | CAI | HAI | 66.6° | 56.8° |
| CAQ | CAF | CAI | HAIA | 173.3° | 63.2° |
| CAQ | CAF | CAI | HAIB | 53.3° | 176.8° |
| CAF | CAQ | OAR | HOAR | 180.0° | 60.0° |
| SAG | CAH | CAJ | HAH | 120.0° | 120.0° |
| SAG | CAH | CAJ | HAHA | 120.0° | 120.1° |
| SAG | CAH | CAJ | NAM | 175.7° | 180.0° |
| SAG | CAH | HAH | HAHA | 121.0° | 120.1° |
| SAG | CAH | CAJ | HAJ | 64.3° | 60.0° |
| SAG | CAH | CAJ | HAJA | 55.7° | 59.9° |
| CAH | CAJ | NAM | HAJ | 120.0° | 120.0° |
| CAH | CAJ | NAM | HAJA | 120.0° | 120.1° |
| CAH | CAJ | NAM | CAO | 76.8° | 180.0° |
| CAJ | CAH | SAG | HSAG | 180.0° | 180.0° |
| CAJ | CAH | HAH | HAHA | 121.0° | 119.9° |
| CAH | CAJ | HAJ | HAJA | 118.2° | 119.9° |
| CAH | CAJ | NAM | HNAM | 103.2° | 0.1° |
| CAJ | NAM | CAO | CAL | 174.3° | 179.9° |
| CAJ | NAM | CAO | HNAM | 180.0° | 180.0° |
| NAM | CAJ | CAH | HAH | 55.7° | 60.0° |
| NAM | CAJ | CAH | HAHA | 64.3° | 59.9° |
| NAM | CAJ | HAJ | HAJA | 118.2° | 120.0° |
| CAL | CAK | NAN | HAK | 120.0° | 120.0° |
| CAL | CAK | NAN | HAKA | 120.0° | 120.0° |
| CAK | CAL | CAO | HAL | 120.0° | 120.0° |
| CAK | CAL | CAO | HALA | 120.0° | 120.1° |
| CAK | CAL | CAO | NAM | 127.3° | 180.0° |
| CAL | CAK | NAN | CAP | 86.9° | 180.0° |
| CAL | CAK | HAK | HAKA | 119.0° | 119.9° |
| CAK | CAL | HAL | HALA | 116.9° | 120.0° |
| CAL | CAK | NAN | HNAN | 93.1° | 0.0° |
| NAN | CAK | CAL | CAO | 90.4° | 180.0° |
| CAK | NAN | CAP | HNAN | 180.0° | 180.0° |
| CAK | NAN | CAP | CAQ | 178.9° | 175.1° |
| NAN | CAK | HAK | HAKA | 119.0° | 120.1° |
| NAN | CAK | CAL | HAL | 29.6° | 60.0° |
| NAN | CAK | CAL | HALA | 149.6° | 60.0° |
| CAO | CAL | CAK | HAK | 29.6° | 60.0° |
| CAO | CAL | CAK | HAKA | 149.6° | 60.0° |
| CAO | CAL | HAL | HALA | 116.9° | 120.0° |
| CAL | CAO | NAM | HNAM | 5.7° | 0.0° |
| CAO | NAM | CAJ | HAJ | 43.2° | 60.0° |
| CAO | NAM | CAJ | HAJA | 163.2° | 60.0° |
| NAM | CAO | CAL | HAL | 7.3° | 60.0° |
| NAM | CAO | CAL | HALA | 112.7° | 59.9° |
| NAN | CAP | CAQ | OAR | 32.8° | 166.1° |
| CAP | NAN | CAK | HAK | 33.1° | 60.0° |
| CAP | NAN | CAK | HAKA | 153.1° | 60.0° |
| NAN | CAP | CAQ | HAQ | 150.3° | 46.1° |
| CAP | CAQ | OAR | HAQ | 113.1° | 120.0° |
| CAQ | CAP | NAN | HNAN | 1.1° | 5.0° |
| CAP | CAQ | OAR | HOAR | 48.7° | 60.1° |
| HAA | CAA | OAE | HOAE | 60.0° | 60.0° |
| HAAA | CAA | OAE | HOAE | 60.0° | 60.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.1° |
| HSAG | SAG | CAH | HAH | 60.0° | 60.0° |
| HSAG | SAG | CAH | HAHA | 60.0° | 60.0° |
| HAH | CAH | CAJ | HAJ | 175.7° | 180.0° |
| HAH | CAH | CAJ | HAJA | 64.3° | 60.1° |
| HAHA | CAH | CAJ | HAJ | 55.7° | 60.1° |
| HAHA | CAH | CAJ | HAJA | 175.7° | 180.0° |
| HAI | CAI | HAIA | HAIB | 120.0° | 120.1° |
| HAJ | CAJ | NAM | HNAM | 136.8° | 120.1° |
| HAJA | CAJ | NAM | HNAM | 16.8° | 120.0° |
| HAK | CAK | CAL | HAL | 149.6° | 60.0° |
| HAK | CAK | CAL | HALA | 90.4° | 180.0° |
| HAK | CAK | NAN | HNAN | 146.9° | 120.0° |
| HAKA | CAK | CAL | HAL | 90.4° | 180.0° |
| HAKA | CAK | CAL | HALA | 29.6° | 60.1° |
| HAKA | CAK | NAN | HNAN | 26.9° | 120.0° |
| HAQ | CAQ | OAR | HOAR | 64.4° | 179.9° |
