PXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAE | CBC | sing | 1.40Å | 1.29Å | |
| CBC | FAF | sing | 1.40Å | 1.36Å | |
| CBC | CAN | sing | 1.53Å | 1.46Å | |
| CAN | OAU | sing | 1.43Å | 1.38Å | |
| CAB | OAT | sing | 1.43Å | 1.39Å | |
| OAU | CAW | sing | 1.36Å | 1.41Å | |
| CAK | CAW | doub | 1.39Å | 1.42Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| OAT | CAZ | sing | 1.35Å | 1.45Å | |
| CAW | CBA | sing | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| OAC | SBF | doub | 1.42Å | 1.43Å | |
| CBA | SBF | sing | 1.76Å | 1.75Å | |
| CBA | CAY | doub | 1.38Å | 1.47Å | Aromatic |
| CAZ | NAO | doub | 1.31Å | 1.37Å | Aromatic |
| CAZ | NBD | sing | 1.36Å | 1.39Å | Aromatic |
| CAL | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| NAQ | NBD | sing | 1.40Å | 1.37Å | Aromatic |
| NAQ | CAV | doub | 1.32Å | 1.37Å | Aromatic |
| SBF | OAD | doub | 1.42Å | 1.48Å | |
| SBF | NAR | sing | 1.66Å | 1.63Å | |
| NAO | CAM | sing | 1.34Å | 1.37Å | Aromatic |
| CAY | CBE | sing | 1.51Å | 1.51Å | |
| NBD | CBB | sing | 1.37Å | 1.31Å | Aromatic |
| CAV | NAR | sing | 1.39Å | 1.44Å | |
| CAV | NAP | sing | 1.33Å | 1.34Å | Aromatic |
| FAG | CBE | sing | 1.40Å | 1.30Å | |
| CAM | CAX | doub | 1.36Å | 1.38Å | Aromatic |
| CBE | FAI | sing | 1.40Å | 1.39Å | |
| CBE | FAH | sing | 1.40Å | 1.28Å | |
| CBB | NAP | doub | 1.33Å | 1.42Å | Aromatic |
| CBB | CAX | sing | 1.41Å | 1.44Å | Aromatic |
| CAX | OAS | sing | 1.36Å | 1.40Å | |
| OAS | CAA | sing | 1.43Å | 1.40Å | |
| CBC | H1 | sing | 1.09Å | 1.10Å | |
| CAN | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| NAR | H7 | sing | 0.97Å | 1.00Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAE | CBC | FAF | 113.2° | 109.5° |
| FAE | CBC | CAN | 113.9° | 109.5° |
| FAE | CBC | H1 | 105.6° | 109.5° |
| FAF | CBC | CAN | 114.3° | 109.5° |
| FAF | CBC | H1 | 104.8° | 109.4° |
| CBC | CAN | OAU | 115.5° | 109.5° |
| CAN | CBC | H1 | 103.8° | 109.4° |
| CBC | CAN | H2 | 107.9° | 109.5° |
| CBC | CAN | H3 | 107.9° | 109.5° |
| CAN | OAU | CAW | 119.8° | 117.0° |
| OAU | CAN | H2 | 108.0° | 109.5° |
| OAU | CAN | H3 | 108.0° | 109.4° |
| CAB | OAT | CAZ | 118.5° | 117.0° |
| OAT | CAB | H8 | 109.5° | 109.5° |
| OAT | CAB | H9 | 109.5° | 109.5° |
| OAT | CAB | H10 | 109.5° | 109.5° |
| OAU | CAW | CAK | 119.2° | 120.1° |
| OAU | CAW | CBA | 118.6° | 120.1° |
| CAW | CAK | CAJ | 119.4° | 120.0° |
| CAK | CAW | CBA | 122.2° | 119.9° |
| CAW | CAK | H4 | 120.3° | 120.0° |
| CAK | CAJ | CAL | 119.9° | 120.0° |
| CAJ | CAK | H4 | 120.3° | 120.0° |
| CAK | CAJ | H5 | 120.0° | 120.0° |
| OAT | CAZ | NAO | 118.9° | 119.4° |
| OAT | CAZ | NBD | 120.7° | 119.5° |
| CAW | CBA | SBF | 114.9° | 120.0° |
| CAW | CBA | CAY | 117.9° | 119.9° |
| CAJ | CAL | CAY | 121.6° | 120.1° |
| CAL | CAJ | H5 | 120.0° | 120.0° |
| CAJ | CAL | H6 | 119.2° | 120.0° |
| OAC | SBF | CBA | 106.7° | 106.4° |
| OAC | SBF | OAD | 110.4° | 123.1° |
| OAC | SBF | NAR | 108.0° | 106.4° |
| SBF | CBA | CAY | 127.1° | 120.0° |
| CBA | SBF | OAD | 109.7° | 106.4° |
| CBA | SBF | NAR | 115.2° | 107.2° |
| CBA | CAY | CAL | 119.0° | 120.1° |
| CBA | CAY | CBE | 125.5° | 120.0° |
| NAO | CAZ | NBD | 120.4° | 121.0° |
| CAZ | NAO | CAM | 120.1° | 121.8° |
| CAZ | NBD | NAQ | 129.8° | 134.0° |
| CAZ | NBD | CBB | 121.5° | 119.8° |
| CAL | CAY | CBE | 115.4° | 120.0° |
| CAY | CAL | H6 | 119.2° | 119.9° |
| NBD | NAQ | CAV | 107.3° | 107.1° |
| NAQ | NBD | CBB | 108.6° | 106.3° |
| NAQ | CAV | NAR | 128.4° | 125.2° |
| NAQ | CAV | NAP | 109.4° | 109.5° |
| OAD | SBF | NAR | 106.9° | 106.4° |
| SBF | NAR | CAV | 121.7° | 120.0° |
| SBF | NAR | H7 | 106.3° | 120.0° |
| NAO | CAM | CAX | 119.6° | 120.4° |
| NAO | CAM | H11 | 120.2° | 119.8° |
| CAY | CBE | FAG | 111.9° | 109.5° |
| CAY | CBE | FAI | 107.2° | 109.5° |
| CAY | CBE | FAH | 108.4° | 109.5° |
| NBD | CBB | NAP | 109.0° | 107.6° |
| NBD | CBB | CAX | 119.0° | 118.5° |
| NAR | CAV | NAP | 122.2° | 125.3° |
| CAV | NAR | H7 | 106.3° | 120.0° |
| CAV | NAP | CBB | 105.6° | 109.6° |
| FAG | CBE | FAI | 108.2° | 109.5° |
| FAG | CBE | FAH | 111.4° | 109.5° |
| CAM | CAX | CBB | 119.3° | 118.5° |
| CAM | CAX | OAS | 123.6° | 120.7° |
| CAX | CAM | H11 | 120.2° | 119.8° |
| FAI | CBE | FAH | 109.7° | 109.5° |
| NAP | CBB | CAX | 132.0° | 133.9° |
| CBB | CAX | OAS | 117.1° | 120.8° |
| CAX | OAS | CAA | 119.8° | 117.0° |
| OAS | CAA | H12 | 109.5° | 109.5° |
| OAS | CAA | H13 | 109.5° | 109.4° |
| OAS | CAA | H14 | 109.4° | 109.4° |
| H2 | CAN | H3 | 109.5° | 109.5° |
| H8 | CAB | H9 | 109.5° | 109.5° |
| H8 | CAB | H10 | 109.5° | 109.4° |
| H9 | CAB | H10 | 109.5° | 109.4° |
| H12 | CAA | H13 | 109.4° | 109.5° |
| H12 | CAA | H14 | 109.5° | 109.4° |
| H13 | CAA | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAE | CBC | FAF | CAN | 132.6° | 120.0° |
| FAE | CBC | FAF | H1 | 114.5° | 120.0° |
| FAE | CBC | CAN | H1 | 114.3° | 120.0° |
| FAE | CBC | CAN | OAU | 167.3° | 60.0° |
| FAE | CBC | CAN | H2 | 46.4° | 60.0° |
| FAE | CBC | CAN | H3 | 71.8° | 180.0° |
| FAF | CBC | CAN | H1 | 113.5° | 120.0° |
| FAF | CBC | CAN | OAU | 35.0° | 60.0° |
| FAF | CBC | CAN | H2 | 85.9° | 179.9° |
| FAF | CBC | CAN | H3 | 155.9° | 59.9° |
| CBC | CAN | OAU | H2 | 120.9° | 120.1° |
| CBC | CAN | OAU | H3 | 120.9° | 120.0° |
| CBC | CAN | OAU | CAW | 172.0° | 180.0° |
| CBC | CAN | H2 | H3 | 117.3° | 120.0° |
| CAN | OAU | CAW | CAK | 43.2° | 0.2° |
| CAN | OAU | CAW | CBA | 136.3° | 180.0° |
| OAU | CAN | CBC | H1 | 78.5° | 180.0° |
| OAU | CAN | H2 | H3 | 117.3° | 120.0° |
| CAB | OAT | CAZ | NAO | 4.4° | 0.0° |
| CAB | OAT | CAZ | NBD | 175.4° | 180.0° |
| OAT | CAB | H8 | H9 | 120.0° | 120.0° |
| OAT | CAB | H8 | H10 | 120.0° | 120.0° |
| OAT | CAB | H9 | H10 | 120.0° | 120.0° |
| OAU | CAW | CAK | CBA | 179.5° | 179.8° |
| OAU | CAW | CAK | CAJ | 179.8° | 180.0° |
| OAU | CAW | CBA | SBF | 1.1° | 0.0° |
| OAU | CAW | CBA | CAY | 180.0° | 179.7° |
| CAW | OAU | CAN | H2 | 67.2° | 60.0° |
| CAW | OAU | CAN | H3 | 51.1° | 60.0° |
| OAU | CAW | CAK | H4 | 0.2° | 0.1° |
| CAW | CAK | CAJ | H4 | 180.0° | 179.9° |
| CAW | CAK | CAJ | CAL | 0.1° | 0.1° |
| CAK | CAW | CBA | SBF | 179.4° | 179.8° |
| CAK | CAW | CBA | CAY | 0.5° | 0.5° |
| CAW | CAK | CAJ | H5 | 179.9° | 180.0° |
| CAJ | CAK | CAW | CBA | 0.3° | 0.1° |
| CAK | CAJ | CAL | H5 | 180.0° | 179.9° |
| CAK | CAJ | CAL | CAY | 0.2° | 0.1° |
| CAK | CAJ | CAL | H6 | 179.8° | 179.9° |
| OAT | CAZ | NAO | NBD | 179.7° | 180.0° |
| OAT | CAZ | NBD | NAQ | 0.0° | 0.0° |
| OAT | CAZ | NAO | CAM | 179.9° | 180.0° |
| OAT | CAZ | NBD | CBB | 179.9° | 179.8° |
| CAZ | OAT | CAB | H8 | 180.0° | 60.0° |
| CAZ | OAT | CAB | H9 | 60.0° | 180.0° |
| CAZ | OAT | CAB | H10 | 60.0° | 60.0° |
| CAW | CBA | SBF | OAC | 53.2° | 10.7° |
| CAW | CBA | SBF | CAY | 178.8° | 179.7° |
| CAW | CBA | CAY | CAL | 0.6° | 0.5° |
| CAW | CBA | SBF | OAD | 66.4° | 143.6° |
| CAW | CBA | SBF | NAR | 173.0° | 102.8° |
| CAW | CBA | CAY | CBE | 179.1° | 179.7° |
| CBA | CAW | CAK | H4 | 179.8° | 179.8° |
| CAJ | CAL | CAY | CBA | 0.5° | 0.3° |
| CAJ | CAL | CAY | H6 | 180.0° | 180.0° |
| CAJ | CAL | CAY | CBE | 179.2° | 180.0° |
| CAL | CAJ | CAK | H4 | 179.9° | 180.0° |
| OAC | SBF | CBA | OAD | 119.6° | 132.9° |
| OAC | SBF | CBA | NAR | 119.8° | 113.5° |
| OAC | SBF | CBA | CAY | 125.6° | 169.0° |
| OAC | SBF | OAD | NAR | 117.2° | 122.9° |
| OAC | SBF | NAR | CAV | 38.8° | 49.8° |
| OAC | SBF | NAR | H7 | 82.9° | 130.3° |
| SBF | CBA | CAY | CAL | 179.4° | 179.7° |
| CBA | SBF | OAD | NAR | 125.5° | 114.1° |
| SBF | CBA | CAY | CBE | 2.1° | 0.0° |
| CBA | SBF | NAR | CAV | 80.3° | 63.8° |
| CBA | SBF | NAR | H7 | 158.0° | 116.2° |
| CBA | CAY | CAL | CBE | 178.7° | 179.7° |
| CAY | CBA | SBF | OAD | 114.8° | 36.1° |
| CAY | CBA | SBF | NAR | 5.8° | 77.5° |
| CBA | CAY | CBE | FAG | 76.4° | 53.2° |
| CBA | CAY | CBE | FAI | 165.2° | 173.2° |
| CBA | CAY | CBE | FAH | 46.9° | 66.8° |
| CBA | CAY | CAL | H6 | 179.6° | 179.7° |
| NAO | CAZ | NBD | NAQ | 179.7° | 180.0° |
| NAO | CAZ | NBD | CBB | 0.1° | 0.2° |
| CAZ | NAO | CAM | CAX | 0.2° | 0.4° |
| CAZ | NAO | CAM | H11 | 179.8° | 180.0° |
| CAZ | NBD | NAQ | CBB | 179.9° | 179.9° |
| CAZ | NBD | NAQ | CAV | 179.6° | 180.0° |
| NBD | CAZ | NAO | CAM | 0.2° | 0.0° |
| CAZ | NBD | CBB | NAP | 180.0° | 179.9° |
| CAZ | NBD | CBB | CAX | 0.1° | 0.1° |
| CAL | CAY | CBE | FAG | 105.1° | 126.5° |
| CAL | CAY | CBE | FAI | 13.4° | 6.5° |
| CAL | CAY | CBE | FAH | 131.7° | 113.5° |
| CAY | CAL | CAJ | H5 | 179.7° | 179.9° |
| NBD | NAQ | CAV | NAR | 179.1° | 180.0° |
| NBD | NAQ | CAV | NAP | 0.8° | 0.3° |
| NAQ | NBD | CBB | NAP | 0.1° | 0.0° |
| NAQ | NBD | CBB | CAX | 179.7° | 179.8° |
| NAQ | CAV | NAR | SBF | 3.6° | 16.0° |
| CAV | NAQ | NBD | CBB | 0.6° | 0.2° |
| NAQ | CAV | NAR | NAP | 178.1° | 179.7° |
| NAQ | CAV | NAP | CBB | 0.8° | 0.3° |
| NAQ | CAV | NAR | H7 | 125.3° | 163.9° |
| OAD | SBF | NAR | CAV | 157.6° | 177.4° |
| OAD | SBF | NAR | H7 | 36.0° | 2.6° |
| SBF | NAR | CAV | H7 | 121.7° | 180.0° |
| SBF | NAR | CAV | NAP | 178.3° | 163.7° |
| NAO | CAM | CAX | H11 | 180.0° | 179.6° |
| NAO | CAM | CAX | CBB | 0.2° | 0.6° |
| NAO | CAM | CAX | OAS | 179.8° | 179.6° |
| CAY | CBE | FAG | FAI | 117.8° | 120.0° |
| CAY | CBE | FAG | FAH | 121.6° | 120.0° |
| CAY | CBE | FAI | FAH | 117.5° | 120.0° |
| CBE | CAY | CAL | H6 | 0.9° | 0.0° |
| NBD | CBB | NAP | CAV | 0.4° | 0.1° |
| NBD | CBB | CAX | CAM | 0.2° | 0.4° |
| NBD | CBB | NAP | CAX | 179.8° | 179.8° |
| NBD | CBB | CAX | OAS | 179.9° | 179.8° |
| NAR | CAV | NAP | CBB | 179.2° | 180.0° |
| CAV | NAP | CBB | CAX | 179.8° | 180.0° |
| NAP | CAV | NAR | H7 | 56.6° | 16.4° |
| FAG | CBE | FAI | FAH | 121.7° | 120.0° |
| CAM | CAX | CBB | NAP | 180.0° | 179.8° |
| CAM | CAX | CBB | OAS | 179.9° | 179.8° |
| CAM | CAX | OAS | CAA | 4.2° | 0.2° |
| NAP | CBB | CAX | OAS | 0.1° | 0.0° |
| CBB | CAX | OAS | CAA | 175.8° | 180.0° |
| CBB | CAX | CAM | H11 | 179.8° | 179.8° |
| OAS | CAX | CAM | H11 | 0.2° | 0.1° |
| CAX | OAS | CAA | H12 | 180.0° | 180.0° |
| CAX | OAS | CAA | H13 | 60.0° | 60.0° |
| CAX | OAS | CAA | H14 | 60.0° | 60.0° |
| OAS | CAA | H12 | H13 | 120.0° | 120.0° |
| OAS | CAA | H12 | H14 | 120.0° | 119.9° |
| OAS | CAA | H13 | H14 | 120.0° | 120.0° |
| H1 | CBC | CAN | H2 | 160.6° | 60.0° |
| H1 | CBC | CAN | H3 | 42.4° | 60.0° |
| H4 | CAK | CAJ | H5 | 0.1° | 0.1° |
| H5 | CAJ | CAL | H6 | 0.2° | 0.1° |
| H8 | CAB | H9 | H10 | 120.0° | 119.9° |
| H12 | CAA | H13 | H14 | 120.0° | 120.0° |
