H3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAN | sing | 1.36Å | 1.36Å | |
| CAN | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAR | sing | 1.51Å | 1.43Å | |
| CAL | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | CAQ | sing | 1.51Å | 1.41Å | |
| CAR | CAB | sing | 1.53Å | 1.54Å | |
| CAR | CAM | sing | 1.53Å | 1.55Å | |
| CAQ | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAM | sing | 1.53Å | 1.54Å | |
| CAO | OAD | sing | 1.36Å | 1.37Å | |
| CAO | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAK | H13 | sing | 1.08Å | 1.08Å | |
| CAL | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| OAC | H17 | sing | 0.97Å | 0.95Å | |
| OAD | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAN | CAF | 120.4° | 120.1° |
| OAC | CAN | CAE | 120.6° | 120.0° |
| CAN | OAC | H17 | 109.5° | 114.1° |
| CAF | CAN | CAE | 119.1° | 119.9° |
| CAN | CAF | CAJ | 121.2° | 120.0° |
| CAN | CAF | H8 | 119.4° | 120.0° |
| CAN | CAE | CAI | 119.7° | 119.9° |
| CAN | CAE | H7 | 120.2° | 120.0° |
| CAF | CAJ | CAP | 120.7° | 120.0° |
| CAJ | CAF | H8 | 119.4° | 120.0° |
| CAF | CAJ | H12 | 119.6° | 120.0° |
| CAE | CAI | CAP | 121.9° | 120.0° |
| CAI | CAE | H7 | 120.2° | 120.0° |
| CAE | CAI | H11 | 119.0° | 120.0° |
| CAJ | CAP | CAI | 117.4° | 120.1° |
| CAJ | CAP | CAR | 118.7° | 119.9° |
| CAP | CAJ | H12 | 119.7° | 120.0° |
| CAI | CAP | CAR | 123.9° | 119.9° |
| CAP | CAI | H11 | 119.1° | 120.0° |
| CAP | CAR | CAQ | 112.0° | 109.5° |
| CAP | CAR | CAB | 108.4° | 109.5° |
| CAP | CAR | CAM | 115.2° | 109.5° |
| CAH | CAL | CAQ | 120.2° | 120.1° |
| CAL | CAH | CAO | 121.4° | 119.9° |
| CAL | CAH | H10 | 119.3° | 120.0° |
| CAH | CAL | H14 | 119.9° | 119.9° |
| CAL | CAQ | CAR | 119.1° | 120.0° |
| CAL | CAQ | CAK | 118.3° | 120.1° |
| CAQ | CAL | H14 | 119.9° | 120.0° |
| CAH | CAO | OAD | 119.9° | 120.0° |
| CAH | CAO | CAG | 119.3° | 119.9° |
| CAO | CAH | H10 | 119.3° | 120.0° |
| CAQ | CAR | CAB | 109.3° | 109.5° |
| CAQ | CAR | CAM | 106.7° | 109.5° |
| CAR | CAQ | CAK | 122.6° | 119.9° |
| CAB | CAR | CAM | 104.9° | 109.4° |
| CAR | CAB | H4 | 109.5° | 109.5° |
| CAR | CAB | H5 | 109.5° | 109.5° |
| CAR | CAB | H6 | 109.5° | 109.5° |
| CAR | CAM | CAA | 114.0° | 109.5° |
| CAR | CAM | H15 | 108.3° | 109.5° |
| CAR | CAM | H16 | 108.3° | 109.4° |
| CAQ | CAK | CAG | 122.0° | 120.0° |
| CAQ | CAK | H13 | 119.0° | 120.0° |
| CAM | CAA | H1 | 109.5° | 109.4° |
| CAM | CAA | H2 | 109.5° | 109.5° |
| CAM | CAA | H3 | 109.5° | 109.5° |
| CAA | CAM | H15 | 108.3° | 109.5° |
| CAA | CAM | H16 | 108.3° | 109.4° |
| OAD | CAO | CAG | 120.8° | 120.1° |
| CAO | OAD | H18 | 109.5° | 114.0° |
| CAO | CAG | CAK | 118.9° | 119.9° |
| CAO | CAG | H9 | 120.5° | 120.0° |
| CAK | CAG | H9 | 120.6° | 120.0° |
| CAG | CAK | H13 | 119.0° | 119.9° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.4° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.4° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H15 | CAM | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAN | CAF | CAE | 179.7° | 179.9° |
| OAC | CAN | CAF | CAJ | 179.6° | 179.5° |
| OAC | CAN | CAE | CAI | 179.5° | 179.9° |
| OAC | CAN | CAE | H7 | 0.5° | 0.2° |
| OAC | CAN | CAF | H8 | 0.4° | 0.4° |
| CAN | CAF | CAJ | H8 | 180.0° | 179.1° |
| CAF | CAN | CAE | CAI | 0.2° | 0.0° |
| CAN | CAF | CAJ | CAP | 0.3° | 0.8° |
| CAF | CAN | CAE | H7 | 179.8° | 179.7° |
| CAN | CAF | CAJ | H12 | 179.7° | 179.1° |
| CAF | CAN | OAC | H17 | 180.0° | 90.0° |
| CAE | CAN | CAF | CAJ | 0.1° | 0.6° |
| CAN | CAE | CAI | H7 | 180.0° | 179.8° |
| CAN | CAE | CAI | CAP | 0.7° | 0.2° |
| CAE | CAN | CAF | H8 | 180.0° | 179.7° |
| CAN | CAE | CAI | H11 | 179.3° | 179.7° |
| CAE | CAN | OAC | H17 | 0.3° | 89.9° |
| CAF | CAJ | CAP | H12 | 180.0° | 180.0° |
| CAF | CAJ | CAP | CAI | 0.7° | 0.6° |
| CAF | CAJ | CAP | CAR | 179.7° | 179.4° |
| CAE | CAI | CAP | CAJ | 0.9° | 0.0° |
| CAE | CAI | CAP | H11 | 180.0° | 179.9° |
| CAE | CAI | CAP | CAR | 179.8° | 180.0° |
| CAJ | CAP | CAI | CAR | 178.9° | 180.0° |
| CAJ | CAP | CAR | CAQ | 77.5° | 64.1° |
| CAJ | CAP | CAR | CAB | 43.2° | 176.0° |
| CAJ | CAP | CAR | CAM | 160.4° | 56.0° |
| CAP | CAJ | CAF | H8 | 179.7° | 180.0° |
| CAJ | CAP | CAI | H11 | 179.1° | 180.0° |
| CAI | CAP | CAR | CAQ | 101.4° | 115.9° |
| CAI | CAP | CAR | CAB | 137.9° | 4.0° |
| CAI | CAP | CAR | CAM | 20.7° | 124.0° |
| CAP | CAI | CAE | H7 | 179.4° | 180.0° |
| CAI | CAP | CAJ | H12 | 179.3° | 179.4° |
| CAP | CAR | CAQ | CAL | 45.4° | 54.1° |
| CAP | CAR | CAQ | CAB | 120.2° | 120.0° |
| CAP | CAR | CAQ | CAM | 126.9° | 120.1° |
| CAP | CAR | CAB | CAM | 123.6° | 120.0° |
| CAP | CAR | CAQ | CAK | 135.6° | 125.6° |
| CAP | CAR | CAM | CAA | 63.7° | 57.2° |
| CAP | CAR | CAB | H4 | 180.0° | 60.0° |
| CAP | CAR | CAB | H5 | 60.0° | 180.0° |
| CAP | CAR | CAB | H6 | 60.0° | 60.0° |
| CAR | CAP | CAI | H11 | 0.2° | 0.1° |
| CAR | CAP | CAJ | H12 | 0.3° | 0.6° |
| CAP | CAR | CAM | H15 | 175.6° | 177.2° |
| CAP | CAR | CAM | H16 | 57.0° | 62.7° |
| CAH | CAL | CAQ | H14 | 180.0° | 179.7° |
| CAL | CAH | CAO | H10 | 180.0° | 180.0° |
| CAH | CAL | CAQ | CAR | 178.5° | 180.0° |
| CAH | CAL | CAQ | CAK | 0.6° | 0.3° |
| CAL | CAH | CAO | OAD | 179.9° | 180.0° |
| CAL | CAH | CAO | CAG | 1.1° | 0.0° |
| CAQ | CAL | CAH | CAO | 0.9° | 0.3° |
| CAL | CAQ | CAR | CAK | 179.0° | 179.7° |
| CAL | CAQ | CAR | CAB | 165.6° | 65.9° |
| CAL | CAQ | CAR | CAM | 81.5° | 174.1° |
| CAL | CAQ | CAK | CAG | 0.5° | 0.0° |
| CAQ | CAL | CAH | H10 | 179.0° | 179.7° |
| CAL | CAQ | CAK | H13 | 179.5° | 180.0° |
| CAH | CAO | OAD | CAG | 178.8° | 180.0° |
| CAH | CAO | CAG | CAK | 1.0° | 0.3° |
| CAH | CAO | CAG | H9 | 179.0° | 180.0° |
| CAO | CAH | CAL | H14 | 179.0° | 180.0° |
| CAH | CAO | OAD | H18 | 180.0° | 90.1° |
| CAQ | CAR | CAB | CAM | 114.0° | 120.0° |
| CAQ | CAR | CAM | CAA | 171.3° | 177.2° |
| CAR | CAQ | CAK | CAG | 178.5° | 179.7° |
| CAQ | CAR | CAB | H4 | 57.6° | 180.0° |
| CAQ | CAR | CAB | H5 | 177.6° | 60.0° |
| CAQ | CAR | CAB | H6 | 62.4° | 60.0° |
| CAR | CAQ | CAK | H13 | 1.5° | 0.3° |
| CAR | CAQ | CAL | H14 | 1.5° | 0.3° |
| CAQ | CAR | CAM | H15 | 50.6° | 62.7° |
| CAQ | CAR | CAM | H16 | 68.0° | 57.3° |
| CAB | CAR | CAQ | CAK | 15.4° | 114.4° |
| CAB | CAR | CAM | CAA | 55.5° | 62.8° |
| CAR | CAB | H4 | H5 | 120.0° | 120.0° |
| CAR | CAB | H4 | H6 | 120.0° | 120.0° |
| CAR | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAR | CAM | H15 | 65.2° | 57.2° |
| CAB | CAR | CAM | H16 | 176.1° | 177.2° |
| CAM | CAR | CAQ | CAK | 97.5° | 5.5° |
| CAR | CAM | CAA | H15 | 120.7° | 120.1° |
| CAR | CAM | CAA | H16 | 120.7° | 119.9° |
| CAR | CAM | CAA | H1 | 180.0° | 64.9° |
| CAR | CAM | CAA | H2 | 60.0° | 55.1° |
| CAR | CAM | CAA | H3 | 60.0° | 175.1° |
| CAM | CAR | CAB | H4 | 56.4° | 60.0° |
| CAM | CAR | CAB | H5 | 63.6° | 60.0° |
| CAM | CAR | CAB | H6 | 176.4° | 180.0° |
| CAR | CAM | H15 | H16 | 117.9° | 120.0° |
| CAQ | CAK | CAG | CAO | 0.7° | 0.2° |
| CAQ | CAK | CAG | H13 | 180.0° | 180.0° |
| CAQ | CAK | CAG | H9 | 179.3° | 180.0° |
| CAK | CAQ | CAL | H14 | 179.4° | 180.0° |
| CAM | CAA | H1 | H2 | 120.0° | 120.0° |
| CAM | CAA | H1 | H3 | 120.0° | 120.0° |
| CAM | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAM | H15 | H16 | 117.9° | 120.0° |
| OAD | CAO | CAG | CAK | 179.8° | 179.8° |
| OAD | CAO | CAG | H9 | 0.2° | 0.0° |
| OAD | CAO | CAH | H10 | 0.0° | 0.1° |
| CAO | CAG | CAK | H9 | 180.0° | 179.8° |
| CAG | CAO | CAH | H10 | 178.8° | 179.9° |
| CAO | CAG | CAK | H13 | 179.3° | 179.7° |
| CAG | CAO | OAD | H18 | 1.2° | 89.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAM | H15 | 59.3° | 55.1° |
| H1 | CAA | CAM | H16 | 59.3° | 175.1° |
| H2 | CAA | CAM | H15 | 179.3° | 175.1° |
| H2 | CAA | CAM | H16 | 60.7° | 64.9° |
| H3 | CAA | CAM | H15 | 60.7° | 64.9° |
| H3 | CAA | CAM | H16 | 179.3° | 55.1° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAE | CAI | H11 | 0.6° | 0.1° |
| H8 | CAF | CAJ | H12 | 0.3° | 0.0° |
| H9 | CAG | CAK | H13 | 0.7° | 0.1° |
| H10 | CAH | CAL | H14 | 1.0° | 0.0° |
