4WP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | CAK | sing | 1.51Å | 1.42Å | |
| CAN | CAH | sing | 1.51Å | 1.41Å | |
| CAK | NAP | sing | 1.47Å | 1.48Å | |
| CAH | CAJ | sing | 1.53Å | 1.52Å | |
| CAA | OAL | sing | 1.45Å | 1.45Å | |
| CAJ | NAP | sing | 1.47Å | 1.46Å | |
| NAP | CAI | sing | 1.47Å | 1.47Å | |
| CAI | CAG | sing | 1.53Å | 1.53Å | |
| OAL | CAM | sing | 1.34Å | 1.40Å | |
| CAM | CAG | sing | 1.51Å | 1.54Å | |
| CAM | OAB | doub | 1.21Å | 1.24Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAG | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAF | 118.3° | 119.8° |
| CAD | CAC | CAE | 121.4° | 119.9° |
| CAD | CAC | H6 | 119.3° | 120.0° |
| CAC | CAD | H7 | 120.8° | 120.1° |
| CAD | CAF | CAO | 121.4° | 120.3° |
| CAF | CAD | H7 | 120.8° | 120.1° |
| CAD | CAF | H8 | 119.3° | 119.8° |
| CAC | CAE | CAN | 119.9° | 120.3° |
| CAC | CAE | H5 | 120.0° | 119.9° |
| CAE | CAC | H6 | 119.3° | 120.1° |
| CAF | CAO | CAN | 119.3° | 119.8° |
| CAF | CAO | CAK | 119.1° | 118.4° |
| CAO | CAF | H8 | 119.3° | 119.8° |
| CAE | CAN | CAO | 119.5° | 119.9° |
| CAE | CAN | CAH | 117.1° | 118.5° |
| CAN | CAE | H5 | 120.0° | 119.8° |
| CAN | CAO | CAK | 121.5° | 121.8° |
| CAO | CAN | CAH | 123.4° | 121.7° |
| CAO | CAK | NAP | 112.4° | 110.5° |
| CAO | CAK | H9 | 108.7° | 109.3° |
| CAO | CAK | H10 | 108.7° | 109.3° |
| CAN | CAH | CAJ | 112.7° | 109.9° |
| CAN | CAH | H3 | 108.7° | 109.4° |
| CAN | CAH | H4 | 108.7° | 109.3° |
| CAK | NAP | CAJ | 112.0° | 110.3° |
| CAK | NAP | CAI | 109.0° | 111.0° |
| NAP | CAK | H9 | 108.8° | 109.3° |
| NAP | CAK | H10 | 108.7° | 109.3° |
| CAH | CAJ | NAP | 111.8° | 108.5° |
| CAH | CAJ | H1 | 108.9° | 109.6° |
| CAH | CAJ | H2 | 108.9° | 109.8° |
| CAJ | CAH | H3 | 108.6° | 109.4° |
| CAJ | CAH | H4 | 108.6° | 109.4° |
| CAA | OAL | CAM | 113.2° | 117.0° |
| OAL | CAA | H16 | 109.5° | 109.5° |
| OAL | CAA | H17 | 109.4° | 109.4° |
| OAL | CAA | H18 | 109.5° | 109.4° |
| CAJ | NAP | CAI | 104.1° | 111.0° |
| NAP | CAJ | H1 | 108.9° | 109.6° |
| NAP | CAJ | H2 | 108.9° | 109.7° |
| NAP | CAI | CAG | 110.6° | 109.5° |
| NAP | CAI | H12 | 109.2° | 109.5° |
| NAP | CAI | H13 | 109.2° | 109.4° |
| CAI | CAG | CAM | 108.6° | 109.4° |
| CAG | CAI | H12 | 109.2° | 109.5° |
| CAG | CAI | H13 | 109.2° | 109.5° |
| CAI | CAG | H14 | 109.7° | 109.5° |
| CAI | CAG | H15 | 109.7° | 109.5° |
| OAL | CAM | CAG | 114.9° | 120.0° |
| OAL | CAM | OAB | 126.0° | 120.0° |
| CAG | CAM | OAB | 119.1° | 120.0° |
| CAM | CAG | H14 | 109.7° | 109.5° |
| CAM | CAG | H15 | 109.7° | 109.4° |
| H1 | CAJ | H2 | 109.5° | 109.7° |
| H3 | CAH | H4 | 109.5° | 109.4° |
| H9 | CAK | H10 | 109.5° | 109.1° |
| H12 | CAI | H13 | 109.5° | 109.5° |
| H14 | CAG | H15 | 109.5° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.5° |
| H16 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAF | H7 | 180.0° | 180.0° |
| CAD | CAC | CAE | H6 | 180.0° | 179.9° |
| CAC | CAD | CAF | CAO | 1.2° | 0.0° |
| CAD | CAC | CAE | CAN | 0.7° | 0.0° |
| CAD | CAC | CAE | H5 | 179.3° | 180.0° |
| CAC | CAD | CAF | H8 | 178.8° | 180.0° |
| CAF | CAD | CAC | CAE | 1.1° | 0.1° |
| CAD | CAF | CAO | H8 | 180.0° | 180.0° |
| CAD | CAF | CAO | CAN | 1.0° | 0.2° |
| CAD | CAF | CAO | CAK | 179.9° | 179.5° |
| CAF | CAD | CAC | H6 | 178.9° | 179.9° |
| CAC | CAE | CAN | H5 | 180.0° | 180.0° |
| CAC | CAE | CAN | CAO | 0.4° | 0.2° |
| CAC | CAE | CAN | CAH | 179.3° | 179.8° |
| CAE | CAC | CAD | H7 | 178.9° | 179.9° |
| CAF | CAO | CAN | CAE | 0.5° | 0.3° |
| CAF | CAO | CAN | CAK | 179.1° | 179.7° |
| CAF | CAO | CAN | CAH | 179.4° | 179.7° |
| CAF | CAO | CAK | NAP | 161.3° | 162.7° |
| CAO | CAF | CAD | H7 | 178.7° | 180.0° |
| CAF | CAO | CAK | H9 | 40.9° | 42.4° |
| CAF | CAO | CAK | H10 | 78.2° | 77.0° |
| CAE | CAN | CAO | CAH | 178.8° | 180.0° |
| CAE | CAN | CAO | CAK | 179.6° | 179.4° |
| CAE | CAN | CAH | CAJ | 169.6° | 163.0° |
| CAE | CAN | CAH | H3 | 49.2° | 76.9° |
| CAE | CAN | CAH | H4 | 69.9° | 42.9° |
| CAN | CAE | CAC | H6 | 179.3° | 180.0° |
| CAN | CAO | CAK | NAP | 19.6° | 17.6° |
| CAO | CAN | CAH | CAJ | 11.5° | 17.0° |
| CAO | CAN | CAH | H3 | 132.0° | 103.1° |
| CAO | CAN | CAH | H4 | 109.0° | 137.0° |
| CAO | CAN | CAE | H5 | 179.6° | 179.8° |
| CAN | CAO | CAF | H8 | 179.0° | 179.8° |
| CAN | CAO | CAK | H9 | 140.0° | 137.9° |
| CAN | CAO | CAK | H10 | 100.9° | 102.7° |
| CAK | CAO | CAN | CAH | 1.5° | 0.6° |
| CAO | CAK | NAP | H9 | 120.4° | 120.3° |
| CAO | CAK | NAP | H10 | 120.4° | 120.3° |
| CAO | CAK | NAP | CAJ | 48.5° | 52.5° |
| CAO | CAK | NAP | CAI | 163.1° | 176.0° |
| CAK | CAO | CAF | H8 | 0.1° | 0.5° |
| CAO | CAK | H9 | H10 | 118.7° | 119.5° |
| CAN | CAH | CAJ | H3 | 120.5° | 120.1° |
| CAN | CAH | CAJ | H4 | 120.5° | 120.0° |
| CAN | CAH | CAJ | NAP | 39.9° | 50.4° |
| CAN | CAH | CAJ | H1 | 80.5° | 69.3° |
| CAN | CAH | CAJ | H2 | 160.2° | 170.2° |
| CAN | CAH | H3 | H4 | 118.5° | 119.7° |
| CAH | CAN | CAE | H5 | 0.7° | 0.2° |
| CAK | NAP | CAJ | CAH | 59.6° | 71.3° |
| CAK | NAP | CAJ | CAI | 117.6° | 123.4° |
| CAK | NAP | CAI | CAG | 120.4° | 67.0° |
| CAK | NAP | CAJ | H1 | 60.8° | 48.4° |
| CAK | NAP | CAJ | H2 | 179.9° | 168.9° |
| NAP | CAK | H9 | H10 | 118.7° | 119.5° |
| CAK | NAP | CAI | H12 | 0.3° | 53.0° |
| CAK | NAP | CAI | H13 | 119.4° | 173.0° |
| CAH | CAJ | NAP | H1 | 120.3° | 119.7° |
| CAH | CAJ | NAP | H2 | 120.3° | 119.9° |
| CAH | CAJ | NAP | CAI | 177.2° | 165.3° |
| CAH | CAJ | H1 | H2 | 118.9° | 120.6° |
| CAJ | CAH | H3 | H4 | 118.5° | 119.8° |
| CAA | OAL | CAM | CAG | 117.7° | 180.0° |
| CAA | OAL | CAM | OAB | 62.0° | 0.1° |
| OAL | CAA | H16 | H17 | 120.0° | 120.0° |
| OAL | CAA | H16 | H18 | 120.0° | 120.0° |
| OAL | CAA | H17 | H18 | 120.0° | 119.9° |
| CAJ | NAP | CAI | CAG | 119.9° | 170.0° |
| NAP | CAJ | H1 | H2 | 119.0° | 120.4° |
| NAP | CAJ | CAH | H3 | 160.4° | 69.7° |
| NAP | CAJ | CAH | H4 | 80.6° | 170.4° |
| CAJ | NAP | CAK | H9 | 168.9° | 172.8° |
| CAJ | NAP | CAK | H10 | 72.0° | 67.8° |
| CAJ | NAP | CAI | H12 | 120.0° | 70.0° |
| CAJ | NAP | CAI | H13 | 0.3° | 50.0° |
| NAP | CAI | CAG | H12 | 120.1° | 120.0° |
| NAP | CAI | CAG | H13 | 120.2° | 119.9° |
| NAP | CAI | CAG | CAM | 129.4° | 180.0° |
| CAI | NAP | CAJ | H1 | 56.8° | 75.0° |
| CAI | NAP | CAJ | H2 | 62.5° | 45.5° |
| CAI | NAP | CAK | H9 | 76.4° | 63.7° |
| CAI | NAP | CAK | H10 | 42.7° | 55.6° |
| NAP | CAI | H12 | H13 | 119.5° | 119.9° |
| NAP | CAI | CAG | H14 | 110.8° | 60.0° |
| NAP | CAI | CAG | H15 | 9.5° | 60.1° |
| CAI | CAG | CAM | OAL | 72.7° | 180.0° |
| CAI | CAG | CAM | H14 | 119.9° | 120.0° |
| CAI | CAG | CAM | H15 | 119.8° | 120.0° |
| CAI | CAG | CAM | OAB | 107.0° | 0.1° |
| CAG | CAI | H12 | H13 | 119.4° | 120.1° |
| CAI | CAG | H14 | H15 | 120.4° | 120.0° |
| OAL | CAM | CAG | OAB | 179.8° | 179.9° |
| OAL | CAM | CAG | H14 | 167.4° | 60.0° |
| OAL | CAM | CAG | H15 | 47.1° | 60.1° |
| CAM | OAL | CAA | H16 | 180.0° | 60.0° |
| CAM | OAL | CAA | H17 | 60.0° | 60.1° |
| CAM | OAL | CAA | H18 | 60.0° | 180.0° |
| CAM | CAG | CAI | H12 | 9.2° | 60.0° |
| CAM | CAG | CAI | H13 | 110.4° | 60.1° |
| CAM | CAG | H14 | H15 | 120.4° | 120.0° |
| OAB | CAM | CAG | H14 | 12.8° | 119.9° |
| OAB | CAM | CAG | H15 | 133.1° | 120.0° |
| H1 | CAJ | CAH | H3 | 40.1° | 170.6° |
| H1 | CAJ | CAH | H4 | 159.0° | 50.7° |
| H2 | CAJ | CAH | H3 | 79.3° | 50.1° |
| H2 | CAJ | CAH | H4 | 39.7° | 69.7° |
| H5 | CAE | CAC | H6 | 0.7° | 0.0° |
| H6 | CAC | CAD | H7 | 1.1° | 0.1° |
| H7 | CAD | CAF | H8 | 1.3° | 0.0° |
| H12 | CAI | CAG | H14 | 129.1° | 180.0° |
| H12 | CAI | CAG | H15 | 110.6° | 60.0° |
| H13 | CAI | CAG | H14 | 9.4° | 59.9° |
| H13 | CAI | CAG | H15 | 129.7° | 180.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
