P3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PAV | sing | 1.61Å | 1.59Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| PAV | OAQ | sing | 1.61Å | 1.61Å | |
| PAV | OAF | doub | 1.48Å | 1.62Å | |
| PAV | OAC | sing | 1.61Å | 1.51Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAQ | CAN | sing | 1.43Å | 1.43Å | |
| CAN | CAT | sing | 1.51Å | 1.53Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAT | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.40Å | 1.41Å | Aromatic |
| CAH | NAP | sing | 1.32Å | 1.31Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAP | CAR | doub | 1.32Å | 1.36Å | Aromatic |
| CAR | CAA | sing | 1.51Å | 1.54Å | |
| CAR | CAS | sing | 1.39Å | 1.42Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAS | OAD | sing | 1.36Å | 1.36Å | |
| CAS | CAU | doub | 1.40Å | 1.41Å | Aromatic |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAU | CAG | sing | 1.48Å | 1.41Å | |
| CAG | NAO | doub | 1.29Å | 1.35Å | |
| CAG | HAG1 | sing | 1.08Å | 1.08Å | |
| NAO | CAM | sing | 1.47Å | 1.47Å | |
| CAM | CAL | sing | 1.53Å | 1.51Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAL | CAK | sing | 1.53Å | 1.55Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAJ | CAI | sing | 1.53Å | 1.51Å | |
| 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) |
| PAV | OAE | HOAE | 109.5° | 114.0° |
| OAE | PAV | OAQ | 108.0° | 109.5° |
| OAE | PAV | OAF | 103.4° | 109.5° |
| OAE | PAV | OAC | 112.6° | 109.5° |
| OAQ | PAV | OAF | 110.2° | 109.5° |
| OAQ | PAV | OAC | 110.1° | 109.5° |
| PAV | OAQ | CAN | 116.4° | 123.0° |
| OAF | PAV | OAC | 112.3° | 109.4° |
| PAV | OAC | HOAC | 109.5° | 114.0° |
| OAQ | CAN | CAT | 107.5° | 109.5° |
| OAQ | CAN | HAN1 | 110.1° | 109.4° |
| OAQ | CAN | HAN2 | 110.6° | 109.5° |
| CAT | CAN | HAN1 | 110.1° | 109.5° |
| CAT | CAN | HAN2 | 110.6° | 109.5° |
| CAN | CAT | CAH | 113.1° | 120.5° |
| CAN | CAT | CAU | 126.9° | 120.5° |
| HAN1 | CAN | HAN2 | 108.0° | 109.5° |
| CAH | CAT | CAU | 120.0° | 119.1° |
| CAT | CAH | NAP | 121.6° | 121.0° |
| CAT | CAH | HAH | 119.2° | 119.5° |
| CAT | CAU | CAS | 117.9° | 118.1° |
| CAT | CAU | CAG | 119.7° | 121.0° |
| NAP | CAH | HAH | 119.2° | 119.5° |
| CAH | NAP | CAR | 121.4° | 122.2° |
| NAP | CAR | CAA | 117.3° | 119.6° |
| NAP | CAR | CAS | 120.2° | 120.8° |
| CAA | CAR | CAS | 122.5° | 119.6° |
| CAR | CAA | HAA1 | 109.5° | 109.5° |
| CAR | CAA | HAA2 | 109.5° | 109.4° |
| CAR | CAA | HAA3 | 109.4° | 109.4° |
| CAR | CAS | OAD | 118.8° | 120.6° |
| CAR | CAS | CAU | 118.9° | 118.8° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| OAD | CAS | CAU | 122.3° | 120.6° |
| CAS | OAD | HOAD | 109.5° | 114.0° |
| CAS | CAU | CAG | 122.4° | 121.0° |
| CAU | CAG | NAO | 125.6° | 120.0° |
| CAU | CAG | HAG1 | 117.2° | 120.0° |
| NAO | CAG | HAG1 | 117.2° | 120.0° |
| CAG | NAO | CAM | 115.0° | 120.0° |
| NAO | CAM | CAL | 113.5° | 109.5° |
| NAO | CAM | HAM1 | 108.2° | 109.5° |
| NAO | CAM | HAM2 | 107.2° | 109.5° |
| CAL | CAM | HAM1 | 108.1° | 109.5° |
| CAL | CAM | HAM2 | 107.2° | 109.5° |
| CAM | CAL | CAK | 111.0° | 109.5° |
| CAM | CAL | HAL1 | 109.0° | 109.5° |
| CAM | CAL | HAL2 | 108.6° | 109.5° |
| HAM1 | CAM | HAM2 | 112.7° | 109.4° |
| CAK | CAL | HAL1 | 108.9° | 109.5° |
| CAK | CAL | HAL2 | 108.6° | 109.5° |
| CAL | CAK | CAJ | 114.4° | 109.4° |
| CAL | CAK | HAK1 | 107.9° | 109.4° |
| CAL | CAK | HAK2 | 106.7° | 109.5° |
| HAL1 | CAL | HAL2 | 110.7° | 109.5° |
| CAJ | CAK | HAK1 | 107.9° | 109.5° |
| CAJ | CAK | HAK2 | 106.7° | 109.5° |
| CAK | CAJ | CAI | 114.9° | 109.4° |
| CAK | CAJ | HAJ1 | 107.7° | 109.5° |
| CAK | CAJ | HAJ2 | 106.4° | 109.5° |
| HAK1 | CAK | HAK2 | 113.4° | 109.5° |
| CAI | CAJ | HAJ1 | 107.7° | 109.5° |
| CAI | CAJ | HAJ2 | 106.4° | 109.5° |
| CAJ | CAI | NAB | 113.1° | 109.5° |
| CAJ | CAI | HAI1 | 108.3° | 109.5° |
| CAJ | CAI | HAI2 | 107.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 113.9° | 109.5° |
| NAB | CAI | HAI1 | 108.3° | 109.5° |
| NAB | CAI | HAI2 | 107.5° | 109.4° |
| CAI | NAB | HAB1 | 109.5° | 111.0° |
| CAI | NAB | HAB2 | 109.5° | 111.0° |
| HAI1 | CAI | HAI2 | 112.3° | 109.4° |
| HAB1 | NAB | HAB2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PAV | OAQ | OAF | 112.2° | 120.0° |
| OAE | PAV | OAQ | OAC | 123.3° | 120.0° |
| OAE | PAV | OAF | OAC | 121.7° | 120.0° |
| OAE | PAV | OAC | HOAC | 169.6° | 59.9° |
| OAE | PAV | OAQ | CAN | 166.1° | 65.0° |
| HOAE | OAE | PAV | OAQ | 130.8° | 60.0° |
| HOAE | OAE | PAV | OAF | 112.4° | 180.0° |
| HOAE | OAE | PAV | OAC | 9.1° | 60.0° |
| OAQ | PAV | OAF | OAC | 123.1° | 120.0° |
| OAQ | PAV | OAC | HOAC | 69.9° | 179.9° |
| PAV | OAQ | CAN | CAT | 173.7° | 180.0° |
| PAV | OAQ | CAN | HAN1 | 53.7° | 60.0° |
| PAV | OAQ | CAN | HAN2 | 65.6° | 60.0° |
| OAF | PAV | OAC | HOAC | 53.3° | 60.0° |
| OAF | PAV | OAQ | CAN | 81.6° | 55.0° |
| OAC | PAV | OAQ | CAN | 42.8° | 175.0° |
| OAQ | CAN | CAT | HAN1 | 120.0° | 120.0° |
| OAQ | CAN | CAT | HAN2 | 120.8° | 120.0° |
| OAQ | CAN | HAN1 | HAN2 | 120.8° | 120.0° |
| OAQ | CAN | CAT | CAH | 109.3° | 0.0° |
| OAQ | CAN | CAT | CAU | 69.6° | 179.7° |
| CAT | CAN | HAN1 | HAN2 | 120.8° | 120.0° |
| CAN | CAT | CAH | CAU | 179.0° | 179.7° |
| CAN | CAT | CAH | NAP | 179.7° | 180.0° |
| CAN | CAT | CAH | HAH | 0.3° | 0.0° |
| CAN | CAT | CAU | CAS | 179.6° | 179.8° |
| CAN | CAT | CAU | CAG | 2.1° | 0.0° |
| HAN1 | CAN | CAT | CAH | 130.7° | 120.0° |
| HAN1 | CAN | CAT | CAU | 50.3° | 59.7° |
| HAN2 | CAN | CAT | CAH | 11.4° | 120.0° |
| HAN2 | CAN | CAT | CAU | 169.6° | 60.3° |
| CAT | CAH | NAP | HAH | 180.0° | 180.0° |
| CAT | CAH | NAP | CAR | 1.1° | 0.0° |
| CAH | CAT | CAU | CAS | 1.5° | 0.5° |
| CAH | CAT | CAU | CAG | 179.0° | 179.7° |
| CAU | CAT | CAH | NAP | 1.2° | 0.3° |
| CAU | CAT | CAH | HAH | 178.8° | 179.7° |
| CAT | CAU | CAS | CAR | 1.6° | 0.4° |
| CAT | CAU | CAS | OAD | 179.7° | 179.8° |
| CAT | CAU | CAS | CAG | 177.4° | 179.8° |
| CAT | CAU | CAG | NAO | 147.9° | 180.0° |
| CAT | CAU | CAG | HAG1 | 32.1° | 0.0° |
| CAH | NAP | CAR | CAA | 179.1° | 180.0° |
| CAH | NAP | CAR | CAS | 1.2° | 0.1° |
| HAH | CAH | NAP | CAR | 178.9° | 180.0° |
| NAP | CAR | CAA | CAS | 179.7° | 179.9° |
| NAP | CAR | CAA | HAA1 | 26.1° | 90.0° |
| NAP | CAR | CAA | HAA2 | 146.1° | 150.0° |
| NAP | CAR | CAA | HAA3 | 93.9° | 30.1° |
| NAP | CAR | CAS | OAD | 179.8° | 180.0° |
| NAP | CAR | CAS | CAU | 1.4° | 0.2° |
| CAR | CAA | HAA1 | HAA2 | 120.0° | 119.9° |
| CAR | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAR | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAA | CAR | CAS | OAD | 0.1° | 0.0° |
| CAA | CAR | CAS | CAU | 178.9° | 179.7° |
| CAS | CAR | CAA | HAA1 | 154.2° | 89.9° |
| CAS | CAR | CAA | HAA2 | 34.2° | 30.1° |
| CAS | CAR | CAA | HAA3 | 85.8° | 150.0° |
| CAR | CAS | OAD | CAU | 178.7° | 179.8° |
| CAR | CAS | OAD | HOAD | 1.9° | 90.0° |
| CAR | CAS | CAU | CAG | 179.0° | 179.8° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| OAD | CAS | CAU | CAG | 2.3° | 0.0° |
| CAU | CAS | OAD | HOAD | 176.8° | 89.8° |
| CAS | CAU | CAG | NAO | 34.8° | 0.2° |
| CAS | CAU | CAG | HAG1 | 145.2° | 179.8° |
| CAU | CAG | NAO | HAG1 | 180.0° | 180.0° |
| CAU | CAG | NAO | CAM | 178.8° | 180.0° |
| CAG | NAO | CAM | CAL | 166.3° | 115.0° |
| CAG | NAO | CAM | HAM1 | 46.3° | 124.9° |
| CAG | NAO | CAM | HAM2 | 75.4° | 5.0° |
| HAG1 | CAG | NAO | CAM | 1.2° | 0.0° |
| NAO | CAM | CAL | HAM1 | 120.0° | 120.1° |
| NAO | CAM | CAL | HAM2 | 118.2° | 120.0° |
| NAO | CAM | HAM1 | HAM2 | 118.4° | 120.0° |
| NAO | CAM | CAL | CAK | 136.7° | 180.0° |
| NAO | CAM | CAL | HAL1 | 103.3° | 60.0° |
| NAO | CAM | CAL | HAL2 | 17.4° | 60.0° |
| CAL | CAM | HAM1 | HAM2 | 118.3° | 120.0° |
| CAM | CAL | CAK | HAL1 | 120.0° | 120.0° |
| CAM | CAL | CAK | HAL2 | 119.4° | 120.0° |
| CAM | CAL | HAL1 | HAL2 | 119.4° | 120.0° |
| CAM | CAL | CAK | CAJ | 39.7° | 180.0° |
| CAM | CAL | CAK | HAK1 | 159.7° | 60.0° |
| CAM | CAL | CAK | HAK2 | 78.1° | 60.0° |
| HAM1 | CAM | CAL | CAK | 16.7° | 59.9° |
| HAM1 | CAM | CAL | HAL1 | 136.7° | 180.0° |
| HAM1 | CAM | CAL | HAL2 | 102.6° | 60.1° |
| HAM2 | CAM | CAL | CAK | 105.0° | 60.0° |
| HAM2 | CAM | CAL | HAL1 | 14.9° | 60.0° |
| HAM2 | CAM | CAL | HAL2 | 135.6° | NaN° |
| CAK | CAL | HAL1 | HAL2 | 119.4° | 120.0° |
| CAL | CAK | CAJ | HAK1 | 120.0° | 120.0° |
| CAL | CAK | CAJ | HAK2 | 117.8° | 120.0° |
| CAL | CAK | HAK1 | HAK2 | 117.9° | 120.0° |
| CAL | CAK | CAJ | CAI | 121.3° | NaN° |
| CAL | CAK | CAJ | HAJ1 | 118.8° | 60.0° |
| CAL | CAK | CAJ | HAJ2 | 3.7° | 60.0° |
| HAL1 | CAL | CAK | CAJ | 80.3° | 60.0° |
| HAL1 | CAL | CAK | HAK1 | 39.7° | 180.0° |
| HAL1 | CAL | CAK | HAK2 | 161.9° | 60.0° |
| HAL2 | CAL | CAK | CAJ | 159.1° | 60.0° |
| HAL2 | CAL | CAK | HAK1 | 80.9° | 60.0° |
| HAL2 | CAL | CAK | HAK2 | 41.3° | 179.9° |
| CAJ | CAK | HAK1 | HAK2 | 118.0° | 120.0° |
| CAK | CAJ | CAI | HAJ1 | 120.0° | 120.0° |
| CAK | CAJ | CAI | HAJ2 | 117.5° | 120.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 117.8° | 120.0° |
| CAK | CAJ | CAI | NAB | 23.2° | 180.0° |
| CAK | CAJ | CAI | HAI1 | 96.8° | 59.9° |
| CAK | CAJ | CAI | HAI2 | 141.6° | 60.0° |
| HAK1 | CAK | CAJ | CAI | 1.2° | 60.0° |
| HAK1 | CAK | CAJ | HAJ1 | 121.2° | 180.0° |
| HAK1 | CAK | CAJ | HAJ2 | 116.3° | 60.0° |
| HAK2 | CAK | CAJ | CAI | 120.9° | 60.0° |
| HAK2 | CAK | CAJ | HAJ1 | 1.0° | 60.0° |
| HAK2 | CAK | CAJ | HAJ2 | 121.5° | 180.0° |
| CAI | CAJ | HAJ1 | HAJ2 | 117.8° | 120.0° |
| CAJ | CAI | NAB | HAI1 | 120.0° | 120.1° |
| CAJ | CAI | NAB | HAI2 | 118.5° | 120.0° |
| CAJ | CAI | HAI1 | HAI2 | 118.5° | 120.0° |
| CAJ | CAI | NAB | HAB1 | 8.3° | 56.1° |
| CAJ | CAI | NAB | HAB2 | 111.7° | 180.0° |
| HAJ1 | CAJ | CAI | NAB | 143.1° | 60.0° |
| HAJ1 | CAJ | CAI | HAI1 | 23.1° | 179.9° |
| HAJ1 | CAJ | CAI | HAI2 | 98.4° | 60.0° |
| HAJ2 | CAJ | CAI | NAB | 94.4° | 60.0° |
| HAJ2 | CAJ | CAI | HAI1 | 145.6° | 60.1° |
| HAJ2 | CAJ | CAI | HAI2 | 24.1° | 179.9° |
| NAB | CAI | HAI1 | HAI2 | 118.5° | 120.0° |
| CAI | NAB | HAB1 | HAB2 | 120.0° | 123.9° |
| HAI1 | CAI | NAB | HAB1 | 128.3° | 64.0° |
| HAI1 | CAI | NAB | HAB2 | 8.3° | 59.9° |
| HAI2 | CAI | NAB | HAB1 | 110.2° | 176.0° |
| HAI2 | CAI | NAB | HAB2 | 129.8° | 60.0° |
