5PK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | CAT | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAL | sing | 1.40Å | 1.33Å | Aromatic |
| CAT | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAM | doub | 1.36Å | 1.32Å | Aromatic |
| CAO | NAP | sing | 1.34Å | 1.32Å | Aromatic |
| CAL | CAM | sing | 1.48Å | 1.33Å | |
| CAL | CAK | doub | 1.40Å | 1.34Å | Aromatic |
| CAM | NAN | sing | 1.37Å | 1.34Å | Aromatic |
| NAP | CAQ | doub | 1.31Å | 1.33Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAR | sing | 1.38Å | 1.33Å | Aromatic |
| CAK | CAJ | sing | 1.51Å | 1.39Å | |
| NAN | CAQ | sing | 1.35Å | 1.32Å | Aromatic |
| NAN | CAJ | sing | 1.47Å | 1.46Å | |
| CAJ | CAH | sing | 1.53Å | 1.55Å | |
| CAH | CAG | sing | 1.53Å | 1.54Å | |
| OAI | CAG | sing | 1.43Å | 1.42Å | |
| CAG | CAB | sing | 1.53Å | 1.53Å | |
| CAC | CAB | sing | 1.53Å | 1.53Å | |
| CAC | CAD | sing | 1.53Å | 1.52Å | |
| CAB | CAA | sing | 1.53Å | 1.53Å | |
| CAD | CAE | sing | 1.53Å | 1.51Å | |
| CAA | CAF | sing | 1.53Å | 1.52Å | |
| CAE | CAF | sing | 1.53Å | 1.52Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| OAI | H13 | sing | 0.97Å | 0.95Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAT | H19 | sing | 1.08Å | 1.08Å | |
| CAU | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.08Å | 1.08Å | |
| CAO | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAU | CAL | 119.7° | 119.8° |
| CAU | CAT | CAS | 118.4° | 120.3° |
| CAU | CAT | H19 | 120.8° | 119.9° |
| CAT | CAU | H20 | 120.2° | 120.0° |
| CAU | CAL | CAM | 128.2° | 132.0° |
| CAU | CAL | CAK | 121.7° | 119.4° |
| CAL | CAU | H20 | 120.2° | 120.1° |
| CAT | CAS | CAR | 119.5° | 120.2° |
| CAT | CAS | H18 | 120.2° | 119.9° |
| CAS | CAT | H19 | 120.8° | 119.8° |
| CAM | CAO | NAP | 106.0° | 107.8° |
| CAO | CAM | CAL | 140.2° | 143.9° |
| CAO | CAM | NAN | 108.8° | 106.4° |
| CAM | CAO | H22 | 127.0° | 126.1° |
| CAO | NAP | CAQ | 110.7° | 109.6° |
| NAP | CAO | H22 | 127.0° | 126.1° |
| CAM | CAL | CAK | 110.0° | 108.5° |
| CAL | CAM | NAN | 110.9° | 109.7° |
| CAL | CAK | CAR | 121.3° | 120.3° |
| CAL | CAK | CAJ | 107.9° | 106.9° |
| CAM | NAN | CAQ | 107.8° | 107.3° |
| CAM | NAN | CAJ | 105.2° | 108.3° |
| NAP | CAQ | NAN | 106.3° | 108.9° |
| NAP | CAQ | H21 | 126.8° | 125.6° |
| CAS | CAR | CAK | 119.4° | 120.0° |
| CAS | CAR | H17 | 120.3° | 120.0° |
| CAR | CAS | H18 | 120.3° | 119.9° |
| CAR | CAK | CAJ | 130.7° | 132.8° |
| CAK | CAR | H17 | 120.3° | 120.0° |
| CAK | CAJ | NAN | 105.8° | 106.5° |
| CAK | CAJ | CAH | 116.6° | 110.0° |
| CAK | CAJ | H16 | 106.1° | 110.0° |
| CAQ | NAN | CAJ | 146.4° | 144.4° |
| NAN | CAQ | H21 | 126.8° | 125.6° |
| NAN | CAJ | CAH | 117.5° | 110.1° |
| NAN | CAJ | H16 | 105.4° | 110.1° |
| CAJ | CAH | CAG | 114.7° | 109.5° |
| CAJ | CAH | H14 | 108.2° | 109.5° |
| CAJ | CAH | H15 | 108.1° | 109.4° |
| CAH | CAJ | H16 | 104.4° | 110.1° |
| CAH | CAG | OAI | 112.8° | 109.5° |
| CAH | CAG | CAB | 107.3° | 109.5° |
| CAH | CAG | H12 | 108.4° | 109.4° |
| CAG | CAH | H14 | 108.1° | 109.5° |
| CAG | CAH | H15 | 108.1° | 109.5° |
| OAI | CAG | CAB | 109.7° | 109.5° |
| OAI | CAG | H12 | 109.9° | 109.5° |
| CAG | OAI | H13 | 109.5° | 114.0° |
| CAG | CAB | CAC | 108.7° | 109.5° |
| CAG | CAB | CAA | 110.0° | 109.5° |
| CAG | CAB | H11 | 109.7° | 109.5° |
| CAB | CAG | H12 | 108.5° | 109.5° |
| CAB | CAC | CAD | 109.6° | 109.5° |
| CAC | CAB | CAA | 108.7° | 109.5° |
| CAB | CAC | H9 | 109.5° | 109.4° |
| CAB | CAC | H10 | 109.4° | 109.4° |
| CAC | CAB | H11 | 109.8° | 109.5° |
| CAC | CAD | CAE | 109.3° | 109.5° |
| CAC | CAD | H7 | 109.5° | 109.5° |
| CAC | CAD | H8 | 109.5° | 109.5° |
| CAD | CAC | H9 | 109.4° | 109.5° |
| CAD | CAC | H10 | 109.5° | 109.5° |
| CAB | CAA | CAF | 109.8° | 109.5° |
| CAB | CAA | H1 | 109.4° | 109.5° |
| CAB | CAA | H2 | 109.4° | 109.5° |
| CAA | CAB | H11 | 109.8° | 109.5° |
| CAD | CAE | CAF | 110.5° | 109.4° |
| CAD | CAE | H5 | 109.2° | 109.5° |
| CAD | CAE | H6 | 109.2° | 109.5° |
| CAE | CAD | H7 | 109.5° | 109.5° |
| CAE | CAD | H8 | 109.5° | 109.5° |
| CAA | CAF | CAE | 108.5° | 109.5° |
| CAF | CAA | H1 | 109.4° | 109.5° |
| CAF | CAA | H2 | 109.4° | 109.5° |
| CAA | CAF | H3 | 109.7° | 109.5° |
| CAA | CAF | H4 | 109.7° | 109.4° |
| CAE | CAF | H3 | 109.7° | 109.5° |
| CAE | CAF | H4 | 109.7° | 109.4° |
| CAF | CAE | H5 | 109.2° | 109.4° |
| CAF | CAE | H6 | 109.2° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H3 | CAF | H4 | 109.5° | 109.5° |
| H5 | CAE | H6 | 109.4° | 109.5° |
| H7 | CAD | H8 | 109.5° | 109.4° |
| H9 | CAC | H10 | 109.5° | 109.5° |
| H14 | CAH | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAU | CAL | H20 | 180.0° | 179.9° |
| CAU | CAT | CAS | H19 | 180.0° | 179.9° |
| CAT | CAU | CAL | CAM | 178.1° | 179.9° |
| CAT | CAU | CAL | CAK | 3.1° | 0.0° |
| CAU | CAT | CAS | CAR | 0.1° | 0.1° |
| CAU | CAT | CAS | H18 | 179.8° | 180.0° |
| CAL | CAU | CAT | CAS | 1.2° | 0.1° |
| CAU | CAL | CAM | CAO | 4.3° | 0.1° |
| CAU | CAL | CAM | CAK | 175.5° | 180.0° |
| CAU | CAL | CAM | NAN | 179.7° | 180.0° |
| CAU | CAL | CAK | CAR | 4.0° | 0.0° |
| CAU | CAL | CAK | CAJ | 179.7° | 180.0° |
| CAL | CAU | CAT | H19 | 178.9° | 180.0° |
| CAT | CAS | CAR | H18 | 180.0° | 180.0° |
| CAT | CAS | CAR | CAK | 1.0° | 0.1° |
| CAT | CAS | CAR | H17 | 179.0° | 180.0° |
| CAS | CAT | CAU | H20 | 178.8° | 180.0° |
| CAM | CAO | NAP | H22 | 180.0° | 180.0° |
| CAO | CAM | CAL | NAN | 175.4° | 179.9° |
| CAO | CAM | CAL | CAK | 179.8° | 179.9° |
| CAM | CAO | NAP | CAQ | 0.8° | 0.0° |
| CAO | CAM | NAN | CAQ | 5.4° | 0.0° |
| CAO | CAM | NAN | CAJ | 179.5° | 180.0° |
| NAP | CAO | CAM | CAL | 179.3° | 180.0° |
| NAP | CAO | CAM | NAN | 3.8° | 0.0° |
| CAO | NAP | CAQ | NAN | 2.5° | 0.0° |
| CAO | NAP | CAQ | H21 | 177.5° | 180.0° |
| CAM | CAL | CAK | CAR | 179.8° | 179.9° |
| CAM | CAL | CAK | CAJ | 3.9° | 0.0° |
| CAL | CAM | NAN | CAQ | 177.7° | 180.0° |
| CAL | CAM | NAN | CAJ | 3.6° | 0.0° |
| CAM | CAL | CAU | H20 | 1.9° | 0.0° |
| CAL | CAM | CAO | H22 | 0.7° | 0.1° |
| CAK | CAL | CAM | NAN | 4.8° | 0.0° |
| CAL | CAK | CAR | CAS | 2.9° | 0.0° |
| CAL | CAK | CAR | CAJ | 175.3° | 180.0° |
| CAL | CAK | CAJ | NAN | 1.6° | 0.0° |
| CAL | CAK | CAJ | CAH | 134.3° | 119.3° |
| CAL | CAK | CAJ | H16 | 110.0° | 119.3° |
| CAL | CAK | CAR | H17 | 177.1° | 180.0° |
| CAK | CAL | CAU | H20 | 176.9° | 180.0° |
| CAM | NAN | CAQ | NAP | 4.8° | 0.0° |
| CAM | NAN | CAJ | CAK | 1.1° | 0.0° |
| CAM | NAN | CAQ | CAJ | 169.7° | 180.0° |
| CAM | NAN | CAJ | CAH | 131.1° | 119.3° |
| CAM | NAN | CAJ | H16 | 113.3° | 119.2° |
| CAM | NAN | CAQ | H21 | 175.3° | 180.0° |
| NAN | CAM | CAO | H22 | 176.2° | 180.0° |
| NAP | CAQ | NAN | H21 | 180.0° | 180.0° |
| NAP | CAQ | NAN | CAJ | 174.5° | 180.0° |
| CAQ | NAP | CAO | H22 | 179.2° | 180.0° |
| CAS | CAR | CAK | H17 | 180.0° | 179.9° |
| CAS | CAR | CAK | CAJ | 178.2° | 180.0° |
| CAR | CAS | CAT | H19 | 179.9° | 180.0° |
| CAR | CAK | CAJ | NAN | 177.4° | 179.9° |
| CAR | CAK | CAJ | CAH | 49.9° | 60.8° |
| CAR | CAK | CAJ | H16 | 65.9° | 60.7° |
| CAK | CAR | CAS | H18 | 179.0° | 180.0° |
| CAK | CAJ | NAN | CAQ | 170.9° | 180.0° |
| CAK | CAJ | NAN | CAH | 132.2° | 119.3° |
| CAK | CAJ | NAN | H16 | 112.1° | 119.2° |
| CAK | CAJ | CAH | H16 | 116.7° | 121.4° |
| CAK | CAJ | CAH | CAG | 166.6° | 66.6° |
| CAK | CAJ | CAH | H14 | 72.6° | 53.5° |
| CAK | CAJ | CAH | H15 | 45.8° | 173.4° |
| CAJ | CAK | CAR | H17 | 1.8° | 0.1° |
| CAQ | NAN | CAJ | CAH | 38.7° | 60.8° |
| CAQ | NAN | CAJ | H16 | 76.9° | 60.8° |
| NAN | CAJ | CAH | H16 | 116.2° | 121.5° |
| NAN | CAJ | CAH | CAG | 66.3° | 176.3° |
| NAN | CAJ | CAH | H14 | 54.5° | 63.6° |
| NAN | CAJ | CAH | H15 | 172.9° | 56.3° |
| CAJ | NAN | CAQ | H21 | 5.6° | 0.0° |
| CAJ | CAH | CAG | H14 | 120.8° | 120.0° |
| CAJ | CAH | CAG | H15 | 120.8° | 119.9° |
| CAJ | CAH | CAG | OAI | 54.8° | 61.4° |
| CAJ | CAH | CAG | CAB | 175.7° | 178.5° |
| CAJ | CAH | CAG | H12 | 67.2° | 58.5° |
| CAJ | CAH | H14 | H15 | 117.6° | 119.9° |
| CAH | CAG | OAI | CAB | 119.6° | 120.0° |
| CAH | CAG | OAI | H12 | 121.1° | 120.0° |
| CAH | CAG | CAB | H12 | 117.0° | 120.0° |
| CAH | CAG | CAB | CAC | 64.3° | 180.0° |
| CAH | CAG | CAB | CAA | 176.7° | 60.0° |
| CAH | CAG | CAB | H11 | 55.8° | 60.0° |
| CAH | CAG | OAI | H13 | 180.0° | 60.0° |
| CAG | CAH | H14 | H15 | 117.6° | 120.0° |
| CAG | CAH | CAJ | H16 | 49.9° | 54.8° |
| OAI | CAG | CAB | H12 | 120.1° | 120.0° |
| OAI | CAG | CAB | CAC | 58.6° | 60.0° |
| OAI | CAG | CAB | CAA | 60.4° | 180.0° |
| OAI | CAG | CAB | H11 | 178.7° | 60.0° |
| OAI | CAG | CAH | H14 | 66.0° | 178.5° |
| OAI | CAG | CAH | H15 | 175.5° | 58.5° |
| CAG | CAB | CAC | CAA | 119.8° | 120.0° |
| CAG | CAB | CAC | H11 | 120.1° | 120.0° |
| CAG | CAB | CAC | CAD | 180.0° | 180.0° |
| CAG | CAB | CAA | H11 | 120.8° | 120.0° |
| CAG | CAB | CAA | CAF | 179.8° | 180.0° |
| CAG | CAB | CAA | H1 | 60.1° | 60.0° |
| CAG | CAB | CAA | H2 | 59.8° | 60.0° |
| CAG | CAB | CAC | H9 | 60.0° | 60.0° |
| CAG | CAB | CAC | H10 | 60.0° | 60.0° |
| CAB | CAG | OAI | H13 | 60.4° | 60.0° |
| CAB | CAG | CAH | H14 | 54.9° | 58.5° |
| CAB | CAG | CAH | H15 | 63.5° | 61.5° |
| CAB | CAC | CAD | H9 | 120.0° | 120.0° |
| CAB | CAC | CAD | H10 | 120.0° | 120.0° |
| CAC | CAB | CAA | H11 | 120.2° | 120.0° |
| CAB | CAC | CAD | CAE | 59.9° | 60.0° |
| CAC | CAB | CAA | CAF | 60.8° | 60.0° |
| CAC | CAB | CAA | H1 | 179.1° | 60.0° |
| CAC | CAB | CAA | H2 | 59.2° | 180.0° |
| CAB | CAC | CAD | H7 | 179.9° | 60.0° |
| CAB | CAC | CAD | H8 | 60.1° | 180.0° |
| CAB | CAC | H9 | H10 | 120.0° | 120.0° |
| CAC | CAB | CAG | H12 | 178.7° | 60.0° |
| CAD | CAC | CAB | CAA | 60.3° | 60.0° |
| CAC | CAD | CAE | H7 | 120.0° | 120.1° |
| CAC | CAD | CAE | H8 | 120.0° | 120.0° |
| CAC | CAD | CAE | CAF | 59.9° | 60.0° |
| CAC | CAD | CAE | H5 | 60.2° | 180.0° |
| CAC | CAD | CAE | H6 | 179.9° | 59.9° |
| CAC | CAD | H7 | H8 | 120.1° | 120.0° |
| CAD | CAC | H9 | H10 | 120.0° | 120.0° |
| CAD | CAC | CAB | H11 | 59.9° | 60.0° |
| CAB | CAA | CAF | H1 | 120.1° | 120.0° |
| CAB | CAA | CAF | H2 | 120.1° | 120.0° |
| CAB | CAA | CAF | CAE | 60.2° | 60.0° |
| CAB | CAA | H1 | H2 | 119.9° | 120.0° |
| CAB | CAA | CAF | H3 | 59.7° | 60.0° |
| CAB | CAA | CAF | H4 | 180.0° | 179.9° |
| CAA | CAB | CAC | H9 | 59.7° | 180.0° |
| CAA | CAB | CAC | H10 | 179.7° | 60.0° |
| CAA | CAB | CAG | H12 | 59.7° | 60.0° |
| CAD | CAE | CAF | CAA | 59.9° | 60.0° |
| CAD | CAE | CAF | H5 | 120.2° | 119.9° |
| CAD | CAE | CAF | H6 | 120.2° | 120.0° |
| CAD | CAE | CAF | H3 | 60.0° | 60.0° |
| CAD | CAE | CAF | H4 | 179.7° | 179.9° |
| CAD | CAE | H5 | H6 | 119.5° | 120.1° |
| CAE | CAD | H7 | H8 | 120.1° | 120.0° |
| CAE | CAD | CAC | H9 | 60.1° | 180.0° |
| CAE | CAD | CAC | H10 | 179.9° | 59.9° |
| CAA | CAF | CAE | H3 | 119.9° | 120.0° |
| CAA | CAF | CAE | H4 | 119.8° | 119.9° |
| CAF | CAA | H1 | H2 | 119.8° | 120.0° |
| CAA | CAF | H3 | H4 | 120.4° | 120.0° |
| CAA | CAF | CAE | H5 | 60.3° | 180.0° |
| CAA | CAF | CAE | H6 | 179.9° | 60.0° |
| CAF | CAA | CAB | H11 | 59.4° | 60.0° |
| CAE | CAF | CAA | H1 | 179.8° | 60.0° |
| CAE | CAF | CAA | H2 | 59.9° | 179.9° |
| CAE | CAF | H3 | H4 | 120.4° | 120.0° |
| CAF | CAE | H5 | H6 | 119.5° | 120.0° |
| CAF | CAE | CAD | H7 | 179.9° | 60.0° |
| CAF | CAE | CAD | H8 | 60.0° | 180.0° |
| H1 | CAA | CAF | H3 | 60.4° | 180.0° |
| H1 | CAA | CAF | H4 | 59.9° | 60.0° |
| H1 | CAA | CAB | H11 | 60.7° | 180.0° |
| H2 | CAA | CAF | H3 | 179.8° | 60.0° |
| H2 | CAA | CAF | H4 | 59.9° | 60.0° |
| H2 | CAA | CAB | H11 | 179.4° | 60.0° |
| H3 | CAF | CAE | H5 | 179.9° | 60.0° |
| H3 | CAF | CAE | H6 | 60.2° | 180.0° |
| H4 | CAF | CAE | H5 | 59.6° | 60.1° |
| H4 | CAF | CAE | H6 | 60.1° | 60.0° |
| H5 | CAE | CAD | H7 | 59.7° | 59.9° |
| H5 | CAE | CAD | H8 | 179.8° | 60.0° |
| H6 | CAE | CAD | H7 | 59.9° | 180.0° |
| H6 | CAE | CAD | H8 | 60.1° | 60.1° |
| H7 | CAD | CAC | H9 | 59.8° | 60.0° |
| H7 | CAD | CAC | H10 | 60.1° | 180.0° |
| H8 | CAD | CAC | H9 | 179.9° | 60.0° |
| H8 | CAD | CAC | H10 | 59.9° | 60.0° |
| H9 | CAC | CAB | H11 | 179.9° | 60.0° |
| H10 | CAC | CAB | H11 | 60.1° | 180.0° |
| H11 | CAB | CAG | H12 | 61.2° | 180.0° |
| H12 | CAG | OAI | H13 | 58.9° | 180.0° |
| H12 | CAG | CAH | H14 | 172.0° | 61.5° |
| H12 | CAG | CAH | H15 | 53.5° | 178.5° |
| H14 | CAH | CAJ | H16 | 170.7° | 174.9° |
| H15 | CAH | CAJ | H16 | 70.9° | 65.1° |
| H17 | CAR | CAS | H18 | 1.0° | 0.0° |
| H18 | CAS | CAT | H19 | 0.2° | 0.1° |
| H19 | CAT | CAU | H20 | 1.1° | 0.1° |
