PWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAQ | sing | 1.36Å | 1.37Å | |
| CAQ | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| OAE | CAR | sing | 1.36Å | 1.38Å | |
| CAJ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAG | sing | 1.47Å | 1.39Å | |
| CAG | CAF | doub | 1.35Å | 1.52Å | |
| CAF | CAO | sing | 1.42Å | 1.52Å | |
| CAO | OAM | sing | 1.35Å | 1.36Å | |
| CAO | OAC | doub | 1.22Å | 1.23Å | |
| OAM | CAL | sing | 1.43Å | 1.43Å | |
| CAL | CAH | sing | 1.51Å | 1.53Å | |
| CAH | CAN | doub | 1.31Å | 1.53Å | |
| CAN | CAB | sing | 1.51Å | 1.53Å | |
| CAN | CAA | sing | 1.51Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å | |
| OAE | H15 | sing | 0.97Å | 0.95Å | |
| OAD | H16 | sing | 0.97Å | 0.95Å | |
| CAJ | H17 | sing | 1.08Å | 1.08Å | |
| CAI | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAQ | CAJ | 121.9° | 119.9° |
| OAD | CAQ | CAR | 117.5° | 119.9° |
| CAQ | OAD | H16 | 109.5° | 114.0° |
| CAJ | CAQ | CAR | 120.5° | 120.2° |
| CAQ | CAJ | CAI | 120.0° | 120.2° |
| CAQ | CAJ | H17 | 120.0° | 119.9° |
| CAQ | CAR | OAE | 118.9° | 120.0° |
| CAQ | CAR | CAK | 119.4° | 120.0° |
| OAE | CAR | CAK | 121.6° | 120.0° |
| CAR | OAE | H15 | 109.5° | 114.0° |
| CAJ | CAI | CAP | 119.3° | 119.9° |
| CAI | CAJ | H17 | 120.0° | 119.9° |
| CAJ | CAI | H18 | 120.3° | 120.1° |
| CAR | CAK | CAP | 120.0° | 119.9° |
| CAR | CAK | H14 | 120.0° | 120.1° |
| CAI | CAP | CAK | 120.7° | 119.8° |
| CAI | CAP | CAG | 121.8° | 120.1° |
| CAP | CAI | H18 | 120.3° | 120.0° |
| CAK | CAP | CAG | 117.5° | 120.1° |
| CAP | CAK | H14 | 120.0° | 120.1° |
| CAP | CAG | CAF | 114.8° | 120.0° |
| CAP | CAG | H12 | 122.6° | 120.0° |
| CAG | CAF | CAO | 112.9° | 120.0° |
| CAG | CAF | H10 | 123.6° | 120.0° |
| CAF | CAG | H12 | 122.6° | 120.0° |
| CAF | CAO | OAM | 113.7° | 120.0° |
| CAF | CAO | OAC | 121.6° | 120.1° |
| CAO | CAF | H10 | 123.5° | 120.0° |
| OAM | CAO | OAC | 124.7° | 119.9° |
| CAO | OAM | CAL | 114.5° | 117.0° |
| OAM | CAL | CAH | 107.8° | 109.5° |
| OAM | CAL | H8 | 109.9° | 109.5° |
| OAM | CAL | H9 | 109.9° | 109.5° |
| CAL | CAH | CAN | 115.9° | 120.0° |
| CAL | CAH | H7 | 122.0° | 120.0° |
| CAH | CAL | H8 | 109.9° | 109.5° |
| CAH | CAL | H9 | 109.9° | 109.5° |
| CAH | CAN | CAB | 119.8° | 120.0° |
| CAH | CAN | CAA | 120.0° | 120.0° |
| CAN | CAH | H7 | 122.1° | 120.0° |
| CAB | CAN | CAA | 120.1° | 120.0° |
| CAN | CAB | H4 | 109.5° | 109.4° |
| CAN | CAB | H5 | 109.5° | 109.5° |
| CAN | CAB | H6 | 109.5° | 109.5° |
| CAN | CAA | H1 | 109.5° | 109.4° |
| CAN | CAA | H2 | 109.5° | 109.5° |
| CAN | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.4° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H8 | CAL | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAQ | CAJ | CAR | 180.0° | 179.7° |
| OAD | CAQ | CAR | OAE | 0.3° | 0.2° |
| OAD | CAQ | CAJ | CAI | 180.0° | 179.9° |
| OAD | CAQ | CAR | CAK | 179.9° | 179.8° |
| OAD | CAQ | CAJ | H17 | 0.0° | 0.3° |
| CAJ | CAQ | CAR | OAE | 179.7° | 180.0° |
| CAQ | CAJ | CAI | H17 | 180.0° | 179.6° |
| CAJ | CAQ | CAR | CAK | 0.1° | 0.0° |
| CAQ | CAJ | CAI | CAP | 0.2° | 0.6° |
| CAJ | CAQ | OAD | H16 | 180.0° | 90.0° |
| CAQ | CAJ | CAI | H18 | 179.9° | 180.0° |
| CAQ | CAR | OAE | CAK | 179.8° | 180.0° |
| CAR | CAQ | CAJ | CAI | 0.0° | 0.3° |
| CAQ | CAR | CAK | CAP | 0.3° | 0.0° |
| CAQ | CAR | CAK | H14 | 179.7° | 179.9° |
| CAQ | CAR | OAE | H15 | 180.0° | 90.0° |
| CAR | CAQ | OAD | H16 | 0.0° | 89.8° |
| CAR | CAQ | CAJ | H17 | 179.9° | 180.0° |
| OAE | CAR | CAK | CAP | 179.5° | 180.0° |
| OAE | CAR | CAK | H14 | 0.5° | 0.0° |
| CAJ | CAI | CAP | H18 | 180.0° | 179.4° |
| CAJ | CAI | CAP | CAK | 0.3° | 0.6° |
| CAJ | CAI | CAP | CAG | 179.8° | 179.7° |
| CAR | CAK | CAP | CAI | 0.4° | 0.3° |
| CAR | CAK | CAP | H14 | 180.0° | 179.9° |
| CAR | CAK | CAP | CAG | 179.9° | 180.0° |
| CAK | CAR | OAE | H15 | 0.1° | 90.0° |
| CAI | CAP | CAK | CAG | 179.5° | 179.6° |
| CAI | CAP | CAG | CAF | 110.5° | 0.4° |
| CAI | CAP | CAG | H12 | 69.5° | 179.7° |
| CAI | CAP | CAK | H14 | 179.6° | 179.7° |
| CAP | CAI | CAJ | H17 | 179.8° | 179.7° |
| CAK | CAP | CAG | CAF | 70.0° | 180.0° |
| CAK | CAP | CAG | H12 | 110.0° | 0.1° |
| CAK | CAP | CAI | H18 | 179.7° | 180.0° |
| CAP | CAG | CAF | H12 | 180.0° | 180.0° |
| CAP | CAG | CAF | CAO | 178.4° | 180.0° |
| CAP | CAG | CAF | H10 | 1.6° | 0.1° |
| CAG | CAP | CAK | H14 | 0.1° | 0.1° |
| CAG | CAP | CAI | H18 | 0.2° | 0.4° |
| CAG | CAF | CAO | H10 | 180.0° | 179.9° |
| CAG | CAF | CAO | OAM | 1.6° | 180.0° |
| CAG | CAF | CAO | OAC | 179.7° | 0.1° |
| CAF | CAO | OAM | OAC | 178.7° | 179.9° |
| CAF | CAO | OAM | CAL | 122.6° | 180.0° |
| CAO | CAF | CAG | H12 | 1.6° | 0.0° |
| CAO | OAM | CAL | CAH | 179.9° | 180.0° |
| CAO | OAM | CAL | H8 | 60.3° | 60.0° |
| CAO | OAM | CAL | H9 | 60.2° | 60.0° |
| OAM | CAO | CAF | H10 | 178.5° | 0.1° |
| OAC | CAO | OAM | CAL | 58.7° | 0.0° |
| OAC | CAO | CAF | H10 | 0.3° | 180.0° |
| OAM | CAL | CAH | H8 | 119.7° | 120.1° |
| OAM | CAL | CAH | H9 | 119.7° | 120.0° |
| OAM | CAL | CAH | CAN | 129.9° | 135.0° |
| OAM | CAL | CAH | H7 | 50.1° | 45.0° |
| OAM | CAL | H8 | H9 | 120.7° | 120.0° |
| CAL | CAH | CAN | H7 | 180.0° | 180.0° |
| CAL | CAH | CAN | CAB | 178.7° | 180.0° |
| CAL | CAH | CAN | CAA | 0.2° | 0.0° |
| CAH | CAL | H8 | H9 | 120.8° | 120.0° |
| CAH | CAN | CAB | CAA | 178.9° | 180.0° |
| CAH | CAN | CAA | H1 | 180.0° | 180.0° |
| CAH | CAN | CAA | H2 | 60.0° | 60.0° |
| CAH | CAN | CAA | H3 | 60.0° | 60.0° |
| CAH | CAN | CAB | H4 | 180.0° | 90.0° |
| CAH | CAN | CAB | H5 | 60.0° | 30.0° |
| CAH | CAN | CAB | H6 | 60.0° | 150.0° |
| CAN | CAH | CAL | H8 | 10.1° | 104.9° |
| CAN | CAH | CAL | H9 | 110.4° | 15.0° |
| CAB | CAN | CAA | H1 | 1.1° | 0.0° |
| CAB | CAN | CAA | H2 | 118.9° | 120.0° |
| CAB | CAN | CAA | H3 | 121.1° | 120.0° |
| CAN | CAB | H4 | H5 | 120.0° | 120.0° |
| CAN | CAB | H4 | H6 | 120.0° | 120.0° |
| CAN | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAN | CAH | H7 | 1.3° | 0.0° |
| CAN | CAA | H1 | H2 | 120.0° | 120.0° |
| CAN | CAA | H1 | H3 | 120.0° | 120.0° |
| CAN | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAN | CAB | H4 | 1.1° | 90.0° |
| CAA | CAN | CAB | H5 | 121.1° | 150.0° |
| CAA | CAN | CAB | H6 | 118.9° | 29.9° |
| CAA | CAN | CAH | H7 | 179.8° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAH | CAL | H8 | 169.9° | 75.1° |
| H7 | CAH | CAL | H9 | 69.6° | 165.0° |
| H10 | CAF | CAG | H12 | 178.4° | 179.9° |
| H17 | CAJ | CAI | H18 | 0.2° | 0.4° |
