PWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAT | sing | 1.36Å | 1.36Å | |
| CAT | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| OAP | CAV | sing | 1.36Å | 1.37Å | |
| OAP | CAB | sing | 1.43Å | 1.44Å | |
| CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAN | sing | 1.51Å | 1.39Å | |
| CAN | CAX | sing | 1.53Å | 1.53Å | |
| CAD | CAX | sing | 1.53Å | 1.52Å | |
| CAX | CAW | sing | 1.53Å | 1.54Å | |
| CAW | CAC | sing | 1.53Å | 1.52Å | |
| CAW | CAM | sing | 1.53Å | 1.52Å | |
| CAM | CAQ | sing | 1.51Å | 1.39Å | |
| CAQ | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | OAO | sing | 1.36Å | 1.36Å | |
| CAU | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| OAO | CAA | sing | 1.43Å | 1.43Å | |
| CAI | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | OAE | sing | 1.36Å | 1.36Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAW | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| CAD | H15 | sing | 1.09Å | 1.10Å | |
| CAD | H16 | sing | 1.09Å | 1.10Å | |
| CAD | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å | |
| OAF | H23 | sing | 0.97Å | 0.95Å | |
| CAB | H24 | sing | 1.09Å | 1.10Å | |
| CAB | H25 | sing | 1.09Å | 1.10Å | |
| CAB | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAT | CAJ | 122.9° | 120.0° |
| OAF | CAT | CAV | 116.5° | 120.1° |
| CAT | OAF | H23 | 109.5° | 114.0° |
| CAJ | CAT | CAV | 120.6° | 119.9° |
| CAT | CAJ | CAH | 119.4° | 120.0° |
| CAT | CAJ | H22 | 120.3° | 120.0° |
| CAT | CAV | OAP | 117.1° | 120.1° |
| CAT | CAV | CAL | 119.9° | 119.9° |
| CAV | OAP | CAB | 112.7° | 117.0° |
| OAP | CAV | CAL | 123.0° | 120.0° |
| OAP | CAB | H24 | 109.5° | 109.4° |
| OAP | CAB | H25 | 109.5° | 109.5° |
| OAP | CAB | H26 | 109.5° | 109.4° |
| CAJ | CAH | CAR | 119.7° | 120.1° |
| CAJ | CAH | H21 | 120.1° | 119.9° |
| CAH | CAJ | H22 | 120.3° | 120.0° |
| CAV | CAL | CAR | 119.9° | 119.9° |
| CAV | CAL | H20 | 120.0° | 120.0° |
| CAH | CAR | CAL | 120.4° | 120.2° |
| CAH | CAR | CAN | 121.0° | 119.9° |
| CAR | CAH | H21 | 120.1° | 120.0° |
| CAL | CAR | CAN | 118.5° | 119.9° |
| CAR | CAL | H20 | 120.0° | 120.1° |
| CAR | CAN | CAX | 114.3° | 109.4° |
| CAR | CAN | H18 | 108.2° | 109.5° |
| CAR | CAN | H19 | 108.3° | 109.5° |
| CAN | CAX | CAD | 110.3° | 109.5° |
| CAN | CAX | CAW | 107.8° | 109.5° |
| CAN | CAX | H14 | 109.6° | 109.5° |
| CAX | CAN | H18 | 108.3° | 109.5° |
| CAX | CAN | H19 | 108.3° | 109.5° |
| CAD | CAX | CAW | 110.1° | 109.5° |
| CAD | CAX | H14 | 109.6° | 109.4° |
| CAX | CAD | H15 | 109.5° | 109.5° |
| CAX | CAD | H16 | 109.5° | 109.5° |
| CAX | CAD | H17 | 109.5° | 109.5° |
| CAX | CAW | CAC | 109.1° | 109.5° |
| CAX | CAW | CAM | 111.6° | 109.4° |
| CAX | CAW | H10 | 108.9° | 109.5° |
| CAW | CAX | H14 | 109.3° | 109.5° |
| CAC | CAW | CAM | 108.9° | 109.4° |
| CAC | CAW | H10 | 109.1° | 109.5° |
| CAW | CAC | H11 | 109.5° | 109.5° |
| CAW | CAC | H12 | 109.5° | 109.5° |
| CAW | CAC | H13 | 109.5° | 109.5° |
| CAW | CAM | CAQ | 109.2° | 109.5° |
| CAW | CAM | H8 | 109.5° | 109.5° |
| CAW | CAM | H9 | 109.6° | 109.5° |
| CAM | CAW | H10 | 109.2° | 109.5° |
| CAM | CAQ | CAK | 120.9° | 119.9° |
| CAM | CAQ | CAG | 119.3° | 119.9° |
| CAQ | CAM | H8 | 109.6° | 109.5° |
| CAQ | CAM | H9 | 109.5° | 109.5° |
| CAK | CAQ | CAG | 119.9° | 120.2° |
| CAQ | CAK | CAU | 119.0° | 120.0° |
| CAQ | CAK | H4 | 120.5° | 120.0° |
| CAQ | CAG | CAI | 121.0° | 120.2° |
| CAQ | CAG | H7 | 119.5° | 120.0° |
| CAK | CAU | OAO | 122.5° | 120.0° |
| CAK | CAU | CAS | 120.7° | 119.9° |
| CAU | CAK | H4 | 120.5° | 120.0° |
| CAG | CAI | CAS | 118.8° | 120.0° |
| CAG | CAI | H6 | 120.6° | 120.0° |
| CAI | CAG | H7 | 119.5° | 119.9° |
| OAO | CAU | CAS | 116.8° | 120.1° |
| CAU | OAO | CAA | 110.5° | 117.0° |
| CAU | CAS | CAI | 120.6° | 119.9° |
| CAU | CAS | OAE | 117.6° | 120.1° |
| OAO | CAA | H1 | 109.5° | 109.4° |
| OAO | CAA | H2 | 109.5° | 109.5° |
| OAO | CAA | H3 | 109.5° | 109.5° |
| CAI | CAS | OAE | 121.8° | 120.1° |
| CAS | CAI | H6 | 120.6° | 120.0° |
| CAS | OAE | H5 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H8 | CAM | H9 | 109.4° | 109.5° |
| H11 | CAC | H12 | 109.5° | 109.5° |
| H11 | CAC | H13 | 109.5° | 109.4° |
| H12 | CAC | H13 | 109.5° | 109.4° |
| H15 | CAD | H16 | 109.4° | 109.5° |
| H15 | CAD | H17 | 109.5° | 109.5° |
| H16 | CAD | H17 | 109.5° | 109.5° |
| H18 | CAN | H19 | 109.5° | 109.5° |
| H24 | CAB | H25 | 109.4° | 109.5° |
| H24 | CAB | H26 | 109.5° | 109.5° |
| H25 | CAB | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAT | CAJ | CAV | 179.6° | 179.7° |
| OAF | CAT | CAV | OAP | 1.1° | 0.2° |
| OAF | CAT | CAJ | CAH | 179.9° | 180.0° |
| OAF | CAT | CAV | CAL | 179.9° | 180.0° |
| OAF | CAT | CAJ | H22 | 0.0° | 0.0° |
| CAJ | CAT | CAV | OAP | 179.3° | 179.9° |
| CAT | CAJ | CAH | H22 | 180.0° | 180.0° |
| CAJ | CAT | CAV | CAL | 0.3° | 0.3° |
| CAT | CAJ | CAH | CAR | 0.6° | 0.0° |
| CAT | CAJ | CAH | H21 | 179.4° | 180.0° |
| CAJ | CAT | OAF | H23 | 180.0° | 90.1° |
| CAT | CAV | OAP | CAL | 179.0° | 179.8° |
| CAT | CAV | OAP | CAB | 171.9° | 180.0° |
| CAV | CAT | CAJ | CAH | 0.4° | 0.3° |
| CAT | CAV | CAL | CAR | 0.5° | 0.0° |
| CAT | CAV | CAL | H20 | 179.5° | 180.0° |
| CAV | CAT | CAJ | H22 | 179.6° | 179.7° |
| CAV | CAT | OAF | H23 | 0.4° | 90.2° |
| OAP | CAV | CAL | CAR | 179.5° | 179.8° |
| OAP | CAV | CAL | H20 | 0.5° | 0.2° |
| CAV | OAP | CAB | H24 | 180.0° | 60.0° |
| CAV | OAP | CAB | H25 | 60.0° | 60.0° |
| CAV | OAP | CAB | H26 | 60.0° | 180.0° |
| CAB | OAP | CAV | CAL | 9.1° | 0.2° |
| OAP | CAB | H24 | H25 | 120.0° | 120.0° |
| OAP | CAB | H24 | H26 | 120.0° | 120.0° |
| OAP | CAB | H25 | H26 | 120.0° | 120.0° |
| CAJ | CAH | CAR | H21 | 180.0° | 180.0° |
| CAJ | CAH | CAR | CAL | 0.8° | 0.3° |
| CAJ | CAH | CAR | CAN | 178.9° | 180.0° |
| CAV | CAL | CAR | CAH | 0.8° | 0.3° |
| CAV | CAL | CAR | H20 | 180.0° | 180.0° |
| CAV | CAL | CAR | CAN | 178.8° | 180.0° |
| CAH | CAR | CAL | CAN | 178.1° | 179.7° |
| CAH | CAR | CAN | CAX | 97.3° | 90.3° |
| CAH | CAR | CAN | H18 | 142.0° | 149.7° |
| CAH | CAR | CAN | H19 | 23.4° | 29.7° |
| CAH | CAR | CAL | H20 | 179.2° | 179.7° |
| CAR | CAH | CAJ | H22 | 179.4° | 180.0° |
| CAL | CAR | CAN | CAX | 84.6° | 90.0° |
| CAL | CAR | CAN | H18 | 36.1° | 29.9° |
| CAL | CAR | CAN | H19 | 154.7° | 150.0° |
| CAL | CAR | CAH | H21 | 179.2° | 179.7° |
| CAR | CAN | CAX | H18 | 120.7° | 119.9° |
| CAR | CAN | CAX | H19 | 120.7° | 120.0° |
| CAR | CAN | CAX | CAD | 72.1° | 65.0° |
| CAR | CAN | CAX | CAW | 167.6° | 175.0° |
| CAR | CAN | CAX | H14 | 48.7° | 55.0° |
| CAR | CAN | H18 | H19 | 117.8° | 120.0° |
| CAN | CAR | CAL | H20 | 1.1° | 0.0° |
| CAN | CAR | CAH | H21 | 1.1° | 0.0° |
| CAN | CAX | CAD | CAW | 118.9° | 120.0° |
| CAN | CAX | CAD | H14 | 120.8° | 120.0° |
| CAN | CAX | CAW | H14 | 119.0° | 120.0° |
| CAN | CAX | CAW | CAC | 15.9° | 180.0° |
| CAN | CAX | CAW | CAM | 136.3° | 60.1° |
| CAN | CAX | CAW | H10 | 103.1° | 60.0° |
| CAN | CAX | CAD | H15 | 180.0° | 180.0° |
| CAN | CAX | CAD | H16 | 60.0° | 60.0° |
| CAN | CAX | CAD | H17 | 60.0° | 60.0° |
| CAX | CAN | H18 | H19 | 117.8° | 120.1° |
| CAD | CAX | CAW | H14 | 120.5° | 120.0° |
| CAD | CAX | CAW | CAC | 104.5° | 60.0° |
| CAD | CAX | CAW | CAM | 15.8° | 180.0° |
| CAD | CAX | CAW | H10 | 136.5° | 60.0° |
| CAX | CAD | H15 | H16 | 120.0° | 120.0° |
| CAX | CAD | H15 | H17 | 120.0° | 120.0° |
| CAX | CAD | H16 | H17 | 120.0° | 120.0° |
| CAD | CAX | CAN | H18 | 48.6° | 175.1° |
| CAD | CAX | CAN | H19 | 167.2° | 55.0° |
| CAX | CAW | CAC | CAM | 122.0° | 120.0° |
| CAX | CAW | CAC | H10 | 118.8° | 120.1° |
| CAX | CAW | CAM | H10 | 120.4° | 120.0° |
| CAX | CAW | CAM | CAQ | 154.6° | 175.0° |
| CAX | CAW | CAM | H8 | 34.6° | 65.0° |
| CAX | CAW | CAM | H9 | 85.5° | 55.1° |
| CAX | CAW | CAC | H11 | 180.0° | 180.0° |
| CAX | CAW | CAC | H12 | 60.0° | 59.9° |
| CAX | CAW | CAC | H13 | 60.0° | 60.0° |
| CAW | CAX | CAD | H15 | 61.1° | 60.0° |
| CAW | CAX | CAD | H16 | 178.9° | 180.0° |
| CAW | CAX | CAD | H17 | 58.9° | 60.0° |
| CAW | CAX | CAN | H18 | 71.7° | 55.1° |
| CAW | CAX | CAN | H19 | 46.9° | 65.0° |
| CAC | CAW | CAM | H10 | 119.1° | 120.0° |
| CAC | CAW | CAM | CAQ | 85.0° | 65.0° |
| CAC | CAW | CAM | H8 | 155.1° | 55.0° |
| CAC | CAW | CAM | H9 | 35.0° | 175.0° |
| CAW | CAC | H11 | H12 | 120.0° | 120.0° |
| CAW | CAC | H11 | H13 | 120.0° | 120.0° |
| CAW | CAC | H12 | H13 | 120.0° | 120.0° |
| CAC | CAW | CAX | H14 | 134.9° | 60.0° |
| CAW | CAM | CAQ | H8 | 120.0° | 120.0° |
| CAW | CAM | CAQ | H9 | 120.0° | 120.0° |
| CAW | CAM | CAQ | CAK | 70.6° | 90.0° |
| CAW | CAM | CAQ | CAG | 110.0° | 90.0° |
| CAW | CAM | H8 | H9 | 120.1° | 120.0° |
| CAM | CAW | CAC | H11 | 58.0° | 60.0° |
| CAM | CAW | CAC | H12 | 62.0° | 60.0° |
| CAM | CAW | CAC | H13 | 178.0° | 180.0° |
| CAM | CAW | CAX | H14 | 104.7° | 60.0° |
| CAM | CAQ | CAK | CAG | 179.4° | 180.0° |
| CAM | CAQ | CAK | CAU | 179.3° | 180.0° |
| CAM | CAQ | CAG | CAI | 179.3° | 179.7° |
| CAM | CAQ | CAK | H4 | 0.7° | 0.1° |
| CAM | CAQ | CAG | H7 | 0.7° | 0.0° |
| CAQ | CAM | H8 | H9 | 120.1° | 120.0° |
| CAQ | CAM | CAW | H10 | 34.2° | 55.0° |
| CAQ | CAK | CAU | H4 | 180.0° | 179.9° |
| CAK | CAQ | CAG | CAI | 0.2° | 0.2° |
| CAQ | CAK | CAU | OAO | 179.5° | 180.0° |
| CAQ | CAK | CAU | CAS | 0.2° | 0.3° |
| CAK | CAQ | CAG | H7 | 179.9° | 180.0° |
| CAK | CAQ | CAM | H8 | 49.4° | 150.1° |
| CAK | CAQ | CAM | H9 | 169.5° | 30.0° |
| CAG | CAQ | CAK | CAU | 0.1° | 0.0° |
| CAQ | CAG | CAI | H7 | 180.0° | 179.7° |
| CAQ | CAG | CAI | CAS | 0.4° | 0.3° |
| CAG | CAQ | CAK | H4 | 179.9° | 180.0° |
| CAQ | CAG | CAI | H6 | 179.6° | 179.7° |
| CAG | CAQ | CAM | H8 | 130.0° | 30.0° |
| CAG | CAQ | CAM | H9 | 10.0° | 150.0° |
| CAK | CAU | OAO | CAS | 179.7° | 179.7° |
| CAK | CAU | OAO | CAA | 70.9° | 0.3° |
| CAK | CAU | CAS | CAI | 0.4° | 0.3° |
| CAK | CAU | CAS | OAE | 179.6° | 179.7° |
| CAG | CAI | CAS | CAU | 0.5° | 0.0° |
| CAG | CAI | CAS | H6 | 180.0° | 180.0° |
| CAG | CAI | CAS | OAE | 179.5° | 180.0° |
| OAO | CAU | CAS | CAI | 179.3° | 180.0° |
| OAO | CAU | CAS | OAE | 0.7° | 0.0° |
| CAU | OAO | CAA | H1 | 180.0° | 60.0° |
| CAU | OAO | CAA | H2 | 60.0° | 60.0° |
| CAU | OAO | CAA | H3 | 60.0° | 180.0° |
| OAO | CAU | CAK | H4 | 0.5° | 0.0° |
| CAS | CAU | OAO | CAA | 108.8° | 180.0° |
| CAU | CAS | CAI | OAE | 180.0° | 180.0° |
| CAS | CAU | CAK | H4 | 179.8° | 179.8° |
| CAU | CAS | OAE | H5 | 180.0° | 90.0° |
| CAU | CAS | CAI | H6 | 179.5° | 180.0° |
| OAO | CAA | H1 | H2 | 120.0° | 120.0° |
| OAO | CAA | H1 | H3 | 120.0° | 120.0° |
| OAO | CAA | H2 | H3 | 120.0° | 120.0° |
| CAI | CAS | OAE | H5 | 0.0° | 90.0° |
| CAS | CAI | CAG | H7 | 179.7° | 180.0° |
| OAE | CAS | CAI | H6 | 0.5° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAI | CAG | H7 | 0.3° | 0.0° |
| H8 | CAM | CAW | H10 | 85.8° | 174.9° |
| H9 | CAM | CAW | H10 | 154.1° | 65.0° |
| H10 | CAW | CAC | H11 | 61.2° | 59.9° |
| H10 | CAW | CAC | H12 | 178.8° | 180.0° |
| H10 | CAW | CAC | H13 | 58.8° | 60.0° |
| H10 | CAW | CAX | H14 | 16.0° | NaN° |
| H11 | CAC | H12 | H13 | 120.0° | 120.0° |
| H14 | CAX | CAD | H15 | 59.2° | 60.0° |
| H14 | CAX | CAD | H16 | 60.7° | 60.0° |
| H14 | CAX | CAD | H17 | 179.3° | 180.0° |
| H14 | CAX | CAN | H18 | 169.4° | 65.0° |
| H14 | CAX | CAN | H19 | 72.0° | 175.0° |
| H15 | CAD | H16 | H17 | 120.0° | 120.0° |
| H21 | CAH | CAJ | H22 | 0.6° | 0.0° |
| H24 | CAB | H25 | H26 | 120.0° | 120.0° |
