PWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAT | sing | 1.36Å | 1.37Å | |
| CAA | OAP | sing | 1.43Å | 1.42Å | |
| CAT | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| OAP | CAV | sing | 1.36Å | 1.37Å | |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAE | sing | 1.47Å | 1.39Å | |
| CAE | CAD | doub | 1.35Å | 1.52Å | |
| CAD | CAR | sing | 1.42Å | 1.52Å | |
| CAR | OAB | doub | 1.22Å | 1.23Å | |
| CAR | OAQ | sing | 1.35Å | 1.36Å | |
| CAN | OAQ | sing | 1.43Å | 1.43Å | |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAO | CAU | sing | 1.51Å | 1.40Å | |
| CAU | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| OAC | H5 | sing | 0.97Å | 0.95Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAG | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAJ | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAT | CAL | 121.6° | 119.9° |
| OAC | CAT | CAV | 117.6° | 119.9° |
| CAT | OAC | H5 | 109.5° | 114.0° |
| CAA | OAP | CAV | 114.8° | 117.0° |
| OAP | CAA | H1 | 109.5° | 109.4° |
| OAP | CAA | H2 | 109.5° | 109.5° |
| OAP | CAA | H3 | 109.5° | 109.4° |
| CAL | CAT | CAV | 120.7° | 120.2° |
| CAT | CAL | CAK | 119.3° | 120.1° |
| CAT | CAL | H6 | 120.4° | 120.0° |
| CAT | CAV | OAP | 117.9° | 120.0° |
| CAT | CAV | CAM | 120.2° | 120.0° |
| OAP | CAV | CAM | 121.8° | 120.0° |
| CAL | CAK | CAS | 120.0° | 120.0° |
| CAK | CAL | H6 | 120.4° | 119.9° |
| CAL | CAK | H7 | 120.0° | 120.0° |
| CAV | CAM | CAS | 118.7° | 119.9° |
| CAV | CAM | H4 | 120.6° | 120.1° |
| CAK | CAS | CAM | 121.0° | 119.8° |
| CAK | CAS | CAE | 119.4° | 120.1° |
| CAS | CAK | H7 | 120.0° | 120.0° |
| CAM | CAS | CAE | 119.6° | 120.1° |
| CAS | CAM | H4 | 120.6° | 120.0° |
| CAS | CAE | CAD | 113.1° | 120.0° |
| CAS | CAE | H8 | 123.4° | 120.0° |
| CAE | CAD | CAR | 114.9° | 120.0° |
| CAD | CAE | H8 | 123.5° | 120.0° |
| CAE | CAD | H10 | 122.5° | 120.0° |
| CAD | CAR | OAB | 121.3° | 120.0° |
| CAD | CAR | OAQ | 114.0° | 120.0° |
| CAR | CAD | H10 | 122.5° | 120.0° |
| OAB | CAR | OAQ | 124.8° | 120.0° |
| CAR | OAQ | CAN | 109.5° | 117.0° |
| OAQ | CAN | CAO | 110.5° | 109.4° |
| OAQ | CAN | H12 | 109.2° | 109.4° |
| OAQ | CAN | H13 | 109.2° | 109.4° |
| CAN | CAO | CAU | 111.0° | 109.5° |
| CAO | CAN | H12 | 109.2° | 109.5° |
| CAO | CAN | H13 | 109.2° | 109.5° |
| CAN | CAO | H14 | 109.1° | 109.5° |
| CAN | CAO | H15 | 109.1° | 109.5° |
| CAO | CAU | CAJ | 119.1° | 120.0° |
| CAO | CAU | CAI | 121.6° | 120.0° |
| CAU | CAO | H14 | 109.1° | 109.4° |
| CAU | CAO | H15 | 109.1° | 109.4° |
| CAJ | CAU | CAI | 119.2° | 120.0° |
| CAU | CAJ | CAH | 121.4° | 120.0° |
| CAU | CAJ | H20 | 119.3° | 120.1° |
| CAU | CAI | CAG | 119.9° | 120.0° |
| CAU | CAI | H16 | 120.1° | 120.0° |
| CAJ | CAH | CAF | 119.1° | 120.1° |
| CAJ | CAH | H19 | 120.4° | 120.0° |
| CAH | CAJ | H20 | 119.3° | 120.0° |
| CAI | CAG | CAF | 120.3° | 120.0° |
| CAG | CAI | H16 | 120.1° | 120.0° |
| CAI | CAG | H17 | 119.9° | 120.0° |
| CAH | CAF | CAG | 120.1° | 120.0° |
| CAH | CAF | H18 | 119.9° | 120.0° |
| CAF | CAH | H19 | 120.5° | 119.9° |
| CAF | CAG | H17 | 119.8° | 120.0° |
| CAG | CAF | H18 | 120.0° | 120.0° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H12 | CAN | H13 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAT | CAL | CAV | 179.8° | 180.0° |
| OAC | CAT | CAV | OAP | 0.8° | 0.0° |
| OAC | CAT | CAL | CAK | 180.0° | 180.0° |
| OAC | CAT | CAV | CAM | 179.3° | 179.8° |
| OAC | CAT | CAL | H6 | 0.1° | 0.0° |
| CAA | OAP | CAV | CAT | 77.3° | 179.8° |
| CAA | OAP | CAV | CAM | 104.1° | 0.0° |
| OAP | CAA | H1 | H2 | 120.0° | 120.0° |
| OAP | CAA | H1 | H3 | 120.0° | 120.0° |
| OAP | CAA | H2 | H3 | 120.0° | 120.0° |
| CAL | CAT | CAV | OAP | 179.4° | 180.0° |
| CAT | CAL | CAK | H6 | 180.0° | 180.0° |
| CAL | CAT | CAV | CAM | 0.8° | 0.2° |
| CAT | CAL | CAK | CAS | 0.5° | 0.3° |
| CAL | CAT | OAC | H5 | 180.0° | 90.0° |
| CAT | CAL | CAK | H7 | 179.5° | 180.0° |
| CAT | CAV | OAP | CAM | 178.5° | 179.8° |
| CAV | CAT | CAL | CAK | 0.2° | 0.0° |
| CAT | CAV | CAM | CAS | 0.7° | 0.2° |
| CAT | CAV | CAM | H4 | 179.3° | 179.8° |
| CAV | CAT | OAC | H5 | 0.1° | 90.0° |
| CAV | CAT | CAL | H6 | 179.8° | 180.0° |
| OAP | CAV | CAM | CAS | 179.2° | 180.0° |
| CAV | OAP | CAA | H1 | 180.0° | 60.0° |
| CAV | OAP | CAA | H2 | 60.0° | 60.0° |
| CAV | OAP | CAA | H3 | 60.0° | 180.0° |
| OAP | CAV | CAM | H4 | 0.8° | 0.0° |
| CAL | CAK | CAS | H7 | 180.0° | 179.7° |
| CAL | CAK | CAS | CAM | 0.6° | 0.3° |
| CAL | CAK | CAS | CAE | 179.5° | 179.7° |
| CAV | CAM | CAS | CAK | 0.1° | 0.0° |
| CAV | CAM | CAS | H4 | 180.0° | 180.0° |
| CAV | CAM | CAS | CAE | 178.9° | 180.0° |
| CAK | CAS | CAM | CAE | 179.0° | 180.0° |
| CAK | CAS | CAE | CAD | 92.8° | 0.0° |
| CAK | CAS | CAM | H4 | 179.9° | 180.0° |
| CAS | CAK | CAL | H6 | 179.5° | 179.7° |
| CAK | CAS | CAE | H8 | 87.2° | 180.0° |
| CAM | CAS | CAE | CAD | 86.2° | 180.0° |
| CAM | CAS | CAK | H7 | 179.5° | 180.0° |
| CAM | CAS | CAE | H8 | 93.8° | 0.1° |
| CAS | CAE | CAD | H8 | 180.0° | 180.0° |
| CAS | CAE | CAD | CAR | 180.0° | 180.0° |
| CAE | CAS | CAM | H4 | 1.1° | 0.0° |
| CAE | CAS | CAK | H7 | 0.5° | 0.1° |
| CAS | CAE | CAD | H10 | 0.0° | 0.0° |
| CAE | CAD | CAR | H10 | 180.0° | 180.0° |
| CAE | CAD | CAR | OAB | 0.3° | 0.0° |
| CAE | CAD | CAR | OAQ | 179.9° | 180.0° |
| CAD | CAR | OAB | OAQ | 179.7° | 180.0° |
| CAD | CAR | OAQ | CAN | 69.2° | 180.0° |
| CAR | CAD | CAE | H8 | 0.1° | 0.0° |
| OAB | CAR | OAQ | CAN | 110.6° | 0.0° |
| OAB | CAR | CAD | H10 | 179.6° | 180.0° |
| CAR | OAQ | CAN | CAO | 148.5° | 180.0° |
| OAQ | CAR | CAD | H10 | 0.1° | 0.0° |
| CAR | OAQ | CAN | H12 | 91.3° | 60.0° |
| CAR | OAQ | CAN | H13 | 28.4° | 60.0° |
| OAQ | CAN | CAO | H12 | 120.1° | 120.0° |
| OAQ | CAN | CAO | H13 | 120.1° | 119.9° |
| OAQ | CAN | CAO | CAU | 64.4° | 180.0° |
| OAQ | CAN | H12 | H13 | 119.5° | 120.0° |
| OAQ | CAN | CAO | H14 | 175.3° | 60.0° |
| OAQ | CAN | CAO | H15 | 55.8° | 60.0° |
| CAN | CAO | CAU | H14 | 120.2° | 120.1° |
| CAN | CAO | CAU | H15 | 120.2° | 120.0° |
| CAN | CAO | CAU | CAJ | 155.7° | 90.0° |
| CAN | CAO | CAU | CAI | 24.4° | 89.7° |
| CAO | CAN | H12 | H13 | 119.5° | 120.1° |
| CAN | CAO | H14 | H15 | 119.3° | 120.1° |
| CAO | CAU | CAJ | CAI | 179.9° | 179.7° |
| CAO | CAU | CAJ | CAH | 180.0° | 179.8° |
| CAO | CAU | CAI | CAG | 179.8° | 179.9° |
| CAU | CAO | CAN | H12 | 55.7° | 60.0° |
| CAU | CAO | CAN | H13 | 175.4° | 60.1° |
| CAU | CAO | H14 | H15 | 119.3° | 119.9° |
| CAO | CAU | CAI | H16 | 0.2° | 0.0° |
| CAO | CAU | CAJ | H20 | 0.0° | 0.0° |
| CAU | CAJ | CAH | H20 | 180.0° | 179.8° |
| CAJ | CAU | CAI | CAG | 0.3° | 0.2° |
| CAU | CAJ | CAH | CAF | 0.2° | 0.5° |
| CAJ | CAU | CAO | H14 | 84.0° | 30.1° |
| CAJ | CAU | CAO | H15 | 35.5° | 150.0° |
| CAJ | CAU | CAI | H16 | 179.7° | 179.7° |
| CAU | CAJ | CAH | H19 | 179.8° | 179.7° |
| CAI | CAU | CAJ | CAH | 0.1° | 0.5° |
| CAU | CAI | CAG | H16 | 180.0° | 179.9° |
| CAU | CAI | CAG | CAF | 0.2° | 0.0° |
| CAI | CAU | CAO | H14 | 95.9° | 150.2° |
| CAI | CAU | CAO | H15 | 144.6° | 30.3° |
| CAU | CAI | CAG | H17 | 179.8° | 180.0° |
| CAI | CAU | CAJ | H20 | 179.9° | 179.7° |
| CAJ | CAH | CAF | H19 | 180.0° | 179.8° |
| CAJ | CAH | CAF | CAG | 0.3° | 0.2° |
| CAJ | CAH | CAF | H18 | 179.7° | 179.8° |
| CAI | CAG | CAF | CAH | 0.1° | 0.1° |
| CAI | CAG | CAF | H17 | 180.0° | 179.9° |
| CAI | CAG | CAF | H18 | 179.9° | 180.0° |
| CAH | CAF | CAG | H18 | 180.0° | 180.0° |
| CAH | CAF | CAG | H17 | 179.9° | 180.0° |
| CAF | CAH | CAJ | H20 | 179.8° | 179.7° |
| CAF | CAG | CAI | H16 | 179.8° | 180.0° |
| CAG | CAF | CAH | H19 | 179.7° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAL | CAK | H7 | 0.4° | 0.1° |
| H8 | CAE | CAD | H10 | 180.0° | 179.9° |
| H12 | CAN | CAO | H14 | 64.5° | 180.0° |
| H12 | CAN | CAO | H15 | 175.9° | 59.9° |
| H13 | CAN | CAO | H14 | 55.2° | 59.9° |
| H13 | CAN | CAO | H15 | 64.4° | 180.0° |
| H16 | CAI | CAG | H17 | 0.2° | 0.1° |
| H17 | CAG | CAF | H18 | 0.2° | 0.0° |
| H18 | CAF | CAH | H19 | 0.3° | 0.0° |
| H19 | CAH | CAJ | H20 | 0.2° | 0.0° |
