2PK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAL | sing | 1.47Å | 1.41Å | |
| CAD | CAO | doub | 1.36Å | 1.35Å | |
| SAJ | CAO | sing | 1.77Å | 1.65Å | |
| SAJ | CAM | sing | 1.77Å | 1.64Å | |
| CAL | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | OAC | sing | 1.36Å | 1.36Å | |
| CAK | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.47Å | 1.35Å | |
| CAH | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | NAA | doub | 1.30Å | 1.33Å | |
| CAM | NAI | sing | 1.37Å | 1.33Å | |
| CAN | NAI | sing | 1.32Å | 1.34Å | |
| CAN | OAB | doub | 1.22Å | 1.22Å | |
| NAA | H1 | sing | 0.97Å | 1.00Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| OAC | H7 | sing | 0.97Å | 0.95Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| NAI | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAG | CAL | 121.5° | 119.9° |
| CAG | CAE | CAK | 119.7° | 120.1° |
| CAE | CAG | H5 | 119.2° | 120.0° |
| CAG | CAE | H6 | 120.1° | 120.0° |
| CAG | CAL | CAD | 115.6° | 120.1° |
| CAG | CAL | CAH | 117.2° | 119.8° |
| CAL | CAG | H5 | 119.3° | 120.1° |
| CAE | CAK | OAC | 120.1° | 119.9° |
| CAE | CAK | CAF | 120.0° | 120.3° |
| CAK | CAE | H6 | 120.1° | 119.9° |
| CAL | CAD | CAO | 128.3° | 120.0° |
| CAD | CAL | CAH | 127.3° | 120.1° |
| CAL | CAD | H3 | 115.9° | 120.0° |
| CAD | CAO | SAJ | 119.3° | 127.7° |
| CAD | CAO | CAN | 134.7° | 127.7° |
| CAO | CAD | H3 | 115.9° | 120.0° |
| CAO | SAJ | CAM | 96.3° | 94.8° |
| SAJ | CAO | CAN | 105.9° | 104.5° |
| SAJ | CAM | NAA | 127.1° | 126.7° |
| SAJ | CAM | NAI | 108.9° | 106.7° |
| CAL | CAH | CAF | 122.4° | 119.9° |
| CAL | CAH | H9 | 118.8° | 120.1° |
| OAC | CAK | CAF | 119.9° | 119.8° |
| CAK | OAC | H7 | 109.5° | 114.0° |
| CAK | CAF | CAH | 119.2° | 120.1° |
| CAK | CAF | H8 | 120.4° | 119.9° |
| CAO | CAN | NAI | 116.1° | 115.3° |
| CAO | CAN | OAB | 125.8° | 122.3° |
| CAH | CAF | H8 | 120.4° | 120.0° |
| CAF | CAH | H9 | 118.8° | 120.1° |
| NAA | CAM | NAI | 124.0° | 126.6° |
| CAM | NAA | H1 | 112.0° | 120.0° |
| CAM | NAI | CAN | 112.8° | 118.7° |
| CAM | NAI | H10 | 123.6° | 120.7° |
| NAI | CAN | OAB | 118.1° | 122.4° |
| CAN | NAI | H10 | 123.6° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAG | CAL | H5 | 180.0° | 180.0° |
| CAG | CAE | CAK | H6 | 180.0° | 179.9° |
| CAE | CAG | CAL | CAD | 179.7° | 180.0° |
| CAE | CAG | CAL | CAH | 0.0° | 0.3° |
| CAG | CAE | CAK | OAC | 179.9° | 180.0° |
| CAG | CAE | CAK | CAF | 0.0° | 0.0° |
| CAL | CAG | CAE | CAK | 0.0° | 0.0° |
| CAG | CAL | CAD | CAH | 179.7° | 179.7° |
| CAG | CAL | CAD | CAO | 179.6° | 139.4° |
| CAG | CAL | CAH | CAF | 0.0° | 0.6° |
| CAG | CAL | CAD | H3 | 0.4° | 40.6° |
| CAL | CAG | CAE | H6 | 180.0° | 179.9° |
| CAG | CAL | CAH | H9 | 180.0° | 179.7° |
| CAE | CAK | OAC | CAF | 180.0° | 179.9° |
| CAE | CAK | CAF | CAH | 0.0° | 0.3° |
| CAK | CAE | CAG | H5 | 180.0° | 180.0° |
| CAE | CAK | OAC | H7 | 180.0° | 89.9° |
| CAE | CAK | CAF | H8 | 180.0° | 180.0° |
| CAL | CAD | CAO | H3 | 180.0° | 180.0° |
| CAL | CAD | CAO | SAJ | 174.3° | 171.8° |
| CAL | CAD | CAO | CAN | 2.0° | 8.5° |
| CAD | CAL | CAH | CAF | 179.7° | 179.7° |
| CAD | CAL | CAG | H5 | 0.3° | 0.0° |
| CAD | CAL | CAH | H9 | 0.3° | 0.0° |
| CAD | CAO | SAJ | CAN | 177.2° | 179.7° |
| CAD | CAO | SAJ | CAM | 178.6° | 180.0° |
| CAO | CAD | CAL | CAH | 0.7° | 40.9° |
| CAD | CAO | CAN | NAI | 178.5° | 179.9° |
| CAD | CAO | CAN | OAB | 3.9° | 0.2° |
| CAO | SAJ | CAM | NAA | 179.7° | 179.8° |
| CAO | SAJ | CAM | NAI | 0.6° | 0.2° |
| SAJ | CAO | CAN | NAI | 1.9° | 0.4° |
| SAJ | CAO | CAN | OAB | 179.5° | 179.9° |
| SAJ | CAO | CAD | H3 | 5.7° | 8.2° |
| CAM | SAJ | CAO | CAN | 1.4° | 0.4° |
| SAJ | CAM | NAA | NAI | 179.7° | 180.0° |
| SAJ | CAM | NAI | CAN | 0.5° | 0.0° |
| SAJ | CAM | NAA | H1 | 0.0° | 0.0° |
| SAJ | CAM | NAI | H10 | 179.5° | 180.0° |
| CAL | CAH | CAF | CAK | 0.0° | 0.6° |
| CAL | CAH | CAF | H9 | 180.0° | 179.7° |
| CAH | CAL | CAD | H3 | 179.3° | 139.1° |
| CAH | CAL | CAG | H5 | 179.9° | 179.7° |
| CAL | CAH | CAF | H8 | 180.0° | 179.7° |
| OAC | CAK | CAF | CAH | 179.9° | 179.7° |
| OAC | CAK | CAE | H6 | 0.0° | 0.1° |
| OAC | CAK | CAF | H8 | 0.0° | 0.1° |
| CAK | CAF | CAH | H8 | 180.0° | 179.7° |
| CAF | CAK | CAE | H6 | 180.0° | 180.0° |
| CAF | CAK | OAC | H7 | 0.1° | 90.0° |
| CAK | CAF | CAH | H9 | 180.0° | 179.7° |
| CAO | CAN | NAI | CAM | 1.7° | 0.3° |
| CAO | CAN | NAI | OAB | 177.7° | 179.7° |
| CAN | CAO | CAD | H3 | 178.0° | 171.5° |
| CAO | CAN | NAI | H10 | 178.3° | 179.7° |
| NAA | CAM | NAI | CAN | 179.3° | 180.0° |
| NAA | CAM | NAI | H10 | 0.7° | 0.1° |
| CAM | NAI | CAN | H10 | 180.0° | 179.9° |
| CAM | NAI | CAN | OAB | 179.4° | 180.0° |
| NAI | CAM | NAA | H1 | 179.7° | 180.0° |
| OAB | CAN | NAI | H10 | 0.6° | 0.1° |
| H5 | CAG | CAE | H6 | 0.0° | 0.0° |
| H8 | CAF | CAH | H9 | 0.0° | 0.0° |
