P3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PAU | doub | 1.48Å | 1.59Å | |
| PAU | OAP | sing | 1.61Å | 1.62Å | |
| PAU | OAC | sing | 1.61Å | 1.52Å | |
| PAU | OAF | sing | 1.61Å | 1.60Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAP | CAM | sing | 1.43Å | 1.49Å | |
| CAM | CAS | sing | 1.51Å | 1.53Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAS | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | CAT | sing | 1.39Å | 1.41Å | Aromatic |
| CAH | NAO | sing | 1.32Å | 1.33Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAO | CAQ | doub | 1.32Å | 1.33Å | Aromatic |
| CAQ | CAA | sing | 1.51Å | 1.55Å | |
| CAQ | CAR | sing | 1.39Å | 1.41Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAR | OAD | sing | 1.36Å | 1.34Å | |
| CAR | CAT | doub | 1.39Å | 1.41Å | Aromatic |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAT | CAG | sing | 1.51Å | 1.43Å | |
| CAG | NAN | sing | 1.47Å | 1.33Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| NAN | CAL | sing | 1.47Å | 1.50Å | |
| NAN | HNAN | sing | 1.01Å | 1.00Å | |
| CAL | CAK | sing | 1.53Å | 1.54Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAK | CAJ | sing | 1.53Å | 1.56Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAJ | CAI | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAI | NAB | sing | 1.47Å | 1.48Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| NAB | HAB1 | sing | 1.01Å | 1.00Å | |
| NAB | HAB2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | PAU | OAP | 110.7° | 109.5° |
| OAE | PAU | OAC | 115.0° | 109.5° |
| OAE | PAU | OAF | 110.1° | 109.5° |
| OAP | PAU | OAC | 106.0° | 109.4° |
| OAP | PAU | OAF | 102.5° | 109.5° |
| PAU | OAP | CAM | 118.2° | 123.0° |
| OAC | PAU | OAF | 111.7° | 109.5° |
| PAU | OAC | HOAC | 109.5° | 114.0° |
| PAU | OAF | HOAF | 109.5° | 114.0° |
| OAP | CAM | CAS | 105.3° | 109.5° |
| OAP | CAM | HAM1 | 110.9° | 109.5° |
| OAP | CAM | HAM2 | 111.8° | 109.5° |
| CAS | CAM | HAM1 | 110.9° | 109.5° |
| CAS | CAM | HAM2 | 111.8° | 109.5° |
| CAM | CAS | CAH | 113.7° | 120.3° |
| CAM | CAS | CAT | 125.6° | 120.4° |
| HAM1 | CAM | HAM2 | 106.3° | 109.5° |
| CAH | CAS | CAT | 120.6° | 119.3° |
| CAS | CAH | NAO | 119.7° | 120.8° |
| CAS | CAH | HAH | 120.2° | 119.6° |
| CAS | CAT | CAR | 117.2° | 118.4° |
| CAS | CAT | CAG | 123.1° | 120.8° |
| NAO | CAH | HAH | 120.1° | 119.6° |
| CAH | NAO | CAQ | 122.4° | 121.8° |
| NAO | CAQ | CAA | 119.1° | 119.7° |
| NAO | CAQ | CAR | 120.8° | 120.7° |
| CAA | CAQ | CAR | 120.1° | 119.7° |
| CAQ | CAA | HAA1 | 109.5° | 109.5° |
| CAQ | CAA | HAA2 | 109.5° | 109.4° |
| CAQ | CAA | HAA3 | 109.5° | 109.5° |
| CAQ | CAR | OAD | 119.2° | 120.5° |
| CAQ | CAR | CAT | 119.2° | 119.0° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| OAD | CAR | CAT | 121.6° | 120.5° |
| CAR | OAD | HOAD | 109.5° | 114.0° |
| CAR | CAT | CAG | 119.6° | 120.8° |
| CAT | CAG | NAN | 119.8° | 109.5° |
| CAT | CAG | HAG1 | 106.2° | 109.5° |
| CAT | CAG | HAG2 | 103.8° | 109.5° |
| NAN | CAG | HAG1 | 106.2° | 109.5° |
| NAN | CAG | HAG2 | 103.8° | 109.4° |
| CAG | NAN | CAL | 126.6° | 111.0° |
| CAG | NAN | HNAN | 104.1° | 111.0° |
| HAG1 | CAG | HAG2 | 117.9° | 109.5° |
| CAL | NAN | HNAN | 104.1° | 111.0° |
| NAN | CAL | CAK | 113.0° | 109.5° |
| NAN | CAL | HAL1 | 108.3° | 109.5° |
| NAN | CAL | HAL2 | 107.5° | 109.4° |
| CAK | CAL | HAL1 | 108.3° | 109.5° |
| CAK | CAL | HAL2 | 107.5° | 109.5° |
| CAL | CAK | CAJ | 105.9° | 109.5° |
| CAL | CAK | HAK1 | 110.7° | 109.5° |
| CAL | CAK | HAK2 | 111.5° | 109.5° |
| HAL1 | CAL | HAL2 | 112.3° | 109.5° |
| CAJ | CAK | HAK1 | 110.7° | 109.4° |
| CAJ | CAK | HAK2 | 111.5° | 109.5° |
| CAK | CAJ | CAI | 111.0° | 109.5° |
| CAK | CAJ | HAJ1 | 109.0° | 109.4° |
| CAK | CAJ | HAJ2 | 108.6° | 109.5° |
| HAK1 | CAK | HAK2 | 106.7° | 109.5° |
| CAI | CAJ | HAJ1 | 109.0° | 109.5° |
| CAI | CAJ | HAJ2 | 108.6° | 109.5° |
| CAJ | CAI | NAB | 112.0° | 109.5° |
| CAJ | CAI | HAI1 | 108.6° | 109.5° |
| CAJ | CAI | HAI2 | 108.1° | 109.4° |
| HAJ1 | CAJ | HAJ2 | 110.7° | 109.5° |
| NAB | CAI | HAI1 | 108.6° | 109.5° |
| NAB | CAI | HAI2 | 108.0° | 109.5° |
| CAI | NAB | HAB1 | 109.5° | 111.0° |
| CAI | NAB | HAB2 | 109.4° | 111.0° |
| HAI1 | CAI | HAI2 | 111.5° | 109.5° |
| HAB1 | NAB | HAB2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PAU | OAP | OAC | 125.4° | 120.0° |
| OAE | PAU | OAP | OAF | 117.4° | 120.0° |
| OAE | PAU | OAC | OAF | 126.4° | 120.0° |
| OAE | PAU | OAF | HOAF | 50.8° | 60.0° |
| OAE | PAU | OAC | HOAC | 109.8° | 180.0° |
| OAE | PAU | OAP | CAM | 60.0° | 55.0° |
| OAP | PAU | OAC | OAF | 110.9° | 120.0° |
| OAP | PAU | OAF | HOAF | 67.1° | 179.9° |
| OAP | PAU | OAC | HOAC | 127.6° | 60.0° |
| PAU | OAP | CAM | CAS | 170.1° | 180.0° |
| PAU | OAP | CAM | HAM1 | 69.9° | 60.0° |
| PAU | OAP | CAM | HAM2 | 48.5° | 60.0° |
| OAC | PAU | OAF | HOAF | 179.8° | 60.0° |
| OAC | PAU | OAP | CAM | 174.6° | 65.0° |
| OAF | PAU | OAC | HOAC | 16.6° | 59.9° |
| OAF | PAU | OAP | CAM | 57.3° | 175.0° |
| OAP | CAM | CAS | HAM1 | 120.0° | 120.0° |
| OAP | CAM | CAS | HAM2 | 121.6° | 120.0° |
| OAP | CAM | HAM1 | HAM2 | 121.7° | 120.0° |
| OAP | CAM | CAS | CAH | 112.9° | 0.0° |
| OAP | CAM | CAS | CAT | 63.0° | 179.7° |
| CAS | CAM | HAM1 | HAM2 | 121.7° | 120.0° |
| CAM | CAS | CAH | CAT | 176.1° | 179.7° |
| CAM | CAS | CAH | NAO | 179.3° | 180.0° |
| CAM | CAS | CAH | HAH | 0.7° | 0.0° |
| CAM | CAS | CAT | CAR | 178.5° | 179.8° |
| CAM | CAS | CAT | CAG | 5.9° | 0.1° |
| HAM1 | CAM | CAS | CAH | 127.1° | 120.0° |
| HAM1 | CAM | CAS | CAT | 57.0° | 59.7° |
| HAM2 | CAM | CAS | CAH | 8.7° | 120.0° |
| HAM2 | CAM | CAS | CAT | 175.4° | 60.3° |
| CAS | CAH | NAO | HAH | 180.0° | 180.0° |
| CAS | CAH | NAO | CAQ | 1.9° | 0.0° |
| CAH | CAS | CAT | CAR | 2.8° | 0.6° |
| CAH | CAS | CAT | CAG | 178.5° | 179.7° |
| CAT | CAS | CAH | NAO | 3.2° | 0.3° |
| CAT | CAS | CAH | HAH | 176.8° | 179.7° |
| CAS | CAT | CAR | CAQ | 1.3° | 0.5° |
| CAS | CAT | CAR | OAD | 178.0° | 179.8° |
| CAS | CAT | CAR | CAG | 175.8° | 179.7° |
| CAS | CAT | CAG | NAN | 159.4° | 90.0° |
| CAS | CAT | CAG | HAG1 | 39.4° | 150.0° |
| CAS | CAT | CAG | HAG2 | 85.6° | 30.0° |
| CAH | NAO | CAQ | CAA | 178.4° | 180.0° |
| CAH | NAO | CAQ | CAR | 0.3° | 0.0° |
| HAH | CAH | NAO | CAQ | 178.1° | 180.0° |
| NAO | CAQ | CAA | CAR | 178.7° | 180.0° |
| NAO | CAQ | CAA | HAA1 | 22.4° | 90.0° |
| NAO | CAQ | CAA | HAA2 | 142.5° | 150.0° |
| NAO | CAQ | CAA | HAA3 | 97.6° | 30.0° |
| NAO | CAQ | CAR | OAD | 179.3° | 179.9° |
| NAO | CAQ | CAR | CAT | 0.0° | 0.3° |
| CAQ | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAQ | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAQ | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | CAQ | CAR | OAD | 2.0° | 0.0° |
| CAA | CAQ | CAR | CAT | 178.7° | 179.7° |
| CAR | CAQ | CAA | HAA1 | 156.3° | 90.0° |
| CAR | CAQ | CAA | HAA2 | 36.3° | 30.1° |
| CAR | CAQ | CAA | HAA3 | 83.7° | 150.0° |
| CAQ | CAR | OAD | CAT | 179.3° | 179.7° |
| CAQ | CAR | OAD | HOAD | 2.5° | 90.0° |
| CAQ | CAR | CAT | CAG | 177.1° | 179.7° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| OAD | CAR | CAT | CAG | 2.2° | 0.1° |
| CAT | CAR | OAD | HOAD | 176.8° | 89.7° |
| CAR | CAT | CAG | NAN | 25.0° | 89.8° |
| CAR | CAT | CAG | HAG1 | 145.0° | 30.3° |
| CAR | CAT | CAG | HAG2 | 90.0° | 150.3° |
| CAT | CAG | NAN | HAG1 | 120.0° | 120.0° |
| CAT | CAG | NAN | HAG2 | 115.0° | 120.0° |
| CAT | CAG | HAG1 | HAG2 | 115.7° | 120.0° |
| CAT | CAG | NAN | CAL | 178.2° | 180.0° |
| CAT | CAG | NAN | HNAN | 58.2° | 56.0° |
| NAN | CAG | HAG1 | HAG2 | 115.8° | 120.0° |
| CAG | NAN | CAL | HNAN | 120.0° | 124.0° |
| CAG | NAN | CAL | CAK | 48.1° | 180.0° |
| CAG | NAN | CAL | HAL1 | 71.9° | 60.0° |
| CAG | NAN | CAL | HAL2 | 166.6° | 60.0° |
| HAG1 | CAG | NAN | CAL | 61.8° | 60.0° |
| HAG1 | CAG | NAN | HNAN | 178.2° | 176.1° |
| HAG2 | CAG | NAN | CAL | 63.2° | 60.0° |
| HAG2 | CAG | NAN | HNAN | 56.8° | 63.9° |
| NAN | CAL | CAK | HAL1 | 120.0° | 120.1° |
| NAN | CAL | CAK | HAL2 | 118.5° | 120.0° |
| NAN | CAL | HAL1 | HAL2 | 118.5° | 120.0° |
| NAN | CAL | CAK | CAJ | 176.4° | 180.0° |
| NAN | CAL | CAK | HAK1 | 63.6° | 60.0° |
| NAN | CAL | CAK | HAK2 | 55.0° | 60.0° |
| HNAN | NAN | CAL | CAK | 168.1° | 56.0° |
| HNAN | NAN | CAL | HAL1 | 48.1° | 176.0° |
| HNAN | NAN | CAL | HAL2 | 73.5° | 64.0° |
| CAK | CAL | HAL1 | HAL2 | 118.5° | 120.0° |
| CAL | CAK | CAJ | HAK1 | 120.0° | 120.0° |
| CAL | CAK | CAJ | HAK2 | 121.4° | 120.0° |
| CAL | CAK | HAK1 | HAK2 | 121.4° | 120.0° |
| CAL | CAK | CAJ | CAI | 179.8° | 180.0° |
| CAL | CAK | CAJ | HAJ1 | 59.8° | 60.0° |
| CAL | CAK | CAJ | HAJ2 | 60.8° | 60.0° |
| HAL1 | CAL | CAK | CAJ | 56.4° | 60.0° |
| HAL1 | CAL | CAK | HAK1 | 176.4° | 180.0° |
| HAL1 | CAL | CAK | HAK2 | 65.0° | 60.0° |
| HAL2 | CAL | CAK | CAJ | 65.1° | 60.0° |
| HAL2 | CAL | CAK | HAK1 | 54.9° | 60.0° |
| HAL2 | CAL | CAK | HAK2 | 173.5° | 180.0° |
| CAJ | CAK | HAK1 | HAK2 | 121.5° | 120.0° |
| CAK | CAJ | CAI | HAJ1 | 120.0° | 120.0° |
| CAK | CAJ | CAI | HAJ2 | 119.4° | 120.1° |
| CAK | CAJ | HAJ1 | HAJ2 | 119.4° | 120.0° |
| CAK | CAJ | CAI | NAB | 171.0° | 180.0° |
| CAK | CAJ | CAI | HAI1 | 51.0° | 60.0° |
| CAK | CAJ | CAI | HAI2 | 70.1° | 59.9° |
| HAK1 | CAK | CAJ | CAI | 60.1° | 60.0° |
| HAK1 | CAK | CAJ | HAJ1 | 179.8° | 180.0° |
| HAK1 | CAK | CAJ | HAJ2 | 59.2° | 60.0° |
| HAK2 | CAK | CAJ | CAI | 58.5° | 60.0° |
| HAK2 | CAK | CAJ | HAJ1 | 61.5° | 60.0° |
| HAK2 | CAK | CAJ | HAJ2 | 177.8° | 180.0° |
| CAI | CAJ | HAJ1 | HAJ2 | 119.4° | 120.0° |
| CAJ | CAI | NAB | HAI1 | 120.0° | 120.0° |
| CAJ | CAI | NAB | HAI2 | 118.9° | 120.0° |
| CAJ | CAI | HAI1 | HAI2 | 119.0° | 120.0° |
| CAJ | CAI | NAB | HAB1 | 2.2° | 56.0° |
| CAJ | CAI | NAB | HAB2 | 117.8° | 180.0° |
| HAJ1 | CAJ | CAI | NAB | 69.0° | 60.0° |
| HAJ1 | CAJ | CAI | HAI1 | 171.0° | 180.0° |
| HAJ1 | CAJ | CAI | HAI2 | 49.9° | 60.0° |
| HAJ2 | CAJ | CAI | NAB | 51.7° | 60.0° |
| HAJ2 | CAJ | CAI | HAI1 | 68.3° | 60.0° |
| HAJ2 | CAJ | CAI | HAI2 | 170.6° | 180.0° |
| NAB | CAI | HAI1 | HAI2 | 118.9° | 120.0° |
| CAI | NAB | HAB1 | HAB2 | 120.0° | 124.0° |
| HAI1 | CAI | NAB | HAB1 | 122.2° | 64.0° |
| HAI1 | CAI | NAB | HAB2 | 2.2° | 60.0° |
| HAI2 | CAI | NAB | HAB1 | 116.8° | 176.0° |
| HAI2 | CAI | NAB | HAB2 | 123.3° | 60.0° |
