PK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S5 | C5 | doub | 1.71Å | 1.45Å | |
| C4 | N4 | sing | 1.47Å | 1.48Å | |
| C5 | N4 | sing | 1.34Å | 1.44Å | |
| C5 | N1 | sing | 1.34Å | 1.45Å | |
| N4 | C3 | sing | 1.47Å | 1.45Å | |
| C2A | C3A | doub | 1.38Å | 1.38Å | Aromatic |
| C2A | C1A | sing | 1.39Å | 1.39Å | Aromatic |
| C3A | C4A | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C3 | sing | 1.53Å | 1.56Å | |
| C4A | CL2 | sing | 1.74Å | 1.73Å | |
| C4A | C5A | doub | 1.38Å | 1.37Å | Aromatic |
| C1A | N1 | sing | 1.40Å | 1.42Å | |
| C1A | C6A | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.40Å | |
| C6A | C5A | sing | 1.38Å | 1.38Å | Aromatic |
| C5A | CL1 | sing | 1.74Å | 1.72Å | |
| C3 | C2 | sing | 1.52Å | 1.44Å | |
| C3 | C1B | sing | 1.51Å | 1.54Å | |
| C2 | O2 | doub | 1.21Å | 1.20Å | |
| C1B | C6B | doub | 1.38Å | 1.38Å | Aromatic |
| C1B | C2B | sing | 1.38Å | 1.39Å | Aromatic |
| C6B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.39Å | Aromatic |
| C5B | C4B | doub | 1.39Å | 1.41Å | Aromatic |
| C3B | C4B | sing | 1.39Å | 1.40Å | Aromatic |
| C4B | O4 | sing | 1.36Å | 1.40Å | |
| C31 | H1 | sing | 1.09Å | 1.10Å | |
| C31 | H2 | sing | 1.09Å | 1.10Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C2B | H7 | sing | 1.08Å | 1.08Å | |
| C3B | H8 | sing | 1.08Å | 1.08Å | |
| C5B | H9 | sing | 1.08Å | 1.08Å | |
| C6B | H10 | sing | 1.08Å | 1.08Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C2A | H12 | sing | 1.08Å | 1.08Å | |
| C3A | H13 | sing | 1.08Å | 1.08Å | |
| C6A | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S5 | C5 | N4 | 127.7° | 123.8° |
| S5 | C5 | N1 | 123.5° | 123.7° |
| C4 | N4 | C5 | 127.4° | 126.7° |
| C4 | N4 | C3 | 124.4° | 126.7° |
| N4 | C4 | H4 | 109.5° | 109.5° |
| N4 | C4 | H5 | 109.5° | 109.5° |
| N4 | C4 | H6 | 109.5° | 109.5° |
| N4 | C5 | N1 | 108.8° | 112.4° |
| C5 | N4 | C3 | 108.1° | 106.7° |
| C5 | N1 | C1A | 130.3° | 124.2° |
| C5 | N1 | C2 | 106.1° | 111.7° |
| N4 | C3 | C31 | 112.1° | 110.6° |
| N4 | C3 | C2 | 105.3° | 103.6° |
| N4 | C3 | C1B | 113.1° | 110.6° |
| C3A | C2A | C1A | 117.3° | 120.0° |
| C2A | C3A | C4A | 120.7° | 120.1° |
| C3A | C2A | H12 | 121.4° | 120.1° |
| C2A | C3A | H13 | 119.7° | 120.0° |
| C2A | C1A | N1 | 122.5° | 120.1° |
| C2A | C1A | C6A | 120.8° | 119.9° |
| C1A | C2A | H12 | 121.3° | 120.0° |
| C3A | C4A | CL2 | 118.7° | 119.9° |
| C3A | C4A | C5A | 121.9° | 120.1° |
| C4A | C3A | H13 | 119.6° | 120.0° |
| C31 | C3 | C2 | 109.3° | 110.6° |
| C31 | C3 | C1B | 110.0° | 110.5° |
| C3 | C31 | H1 | 109.5° | 109.5° |
| C3 | C31 | H2 | 109.5° | 109.4° |
| C3 | C31 | H3 | 109.4° | 109.5° |
| CL2 | C4A | C5A | 119.0° | 120.0° |
| C4A | C5A | C6A | 117.4° | 120.0° |
| C4A | C5A | CL1 | 122.9° | 120.0° |
| N1 | C1A | C6A | 116.7° | 120.1° |
| C1A | N1 | C2 | 123.3° | 124.2° |
| C1A | C6A | C5A | 121.3° | 119.9° |
| C1A | C6A | H14 | 119.3° | 120.0° |
| N1 | C2 | C3 | 111.7° | 105.7° |
| N1 | C2 | O2 | 126.1° | 127.2° |
| C6A | C5A | CL1 | 119.3° | 120.0° |
| C5A | C6A | H14 | 119.3° | 120.1° |
| C2 | C3 | C1B | 106.8° | 110.7° |
| C3 | C2 | O2 | 122.2° | 127.1° |
| C3 | C1B | C6B | 120.8° | 119.9° |
| C3 | C1B | C2B | 119.4° | 120.0° |
| C6B | C1B | C2B | 119.7° | 120.1° |
| C1B | C6B | C5B | 120.2° | 120.0° |
| C1B | C6B | H10 | 119.9° | 120.0° |
| C1B | C2B | C3B | 120.1° | 120.1° |
| C1B | C2B | H7 | 120.0° | 119.9° |
| C6B | C5B | C4B | 121.2° | 120.0° |
| C6B | C5B | H9 | 119.4° | 120.0° |
| C5B | C6B | H10 | 119.9° | 120.0° |
| C2B | C3B | C4B | 121.4° | 119.9° |
| C3B | C2B | H7 | 119.9° | 120.0° |
| C2B | C3B | H8 | 119.3° | 120.1° |
| C5B | C4B | C3B | 117.3° | 119.9° |
| C5B | C4B | O4 | 121.7° | 120.1° |
| C4B | C5B | H9 | 119.4° | 120.1° |
| C3B | C4B | O4 | 120.9° | 120.0° |
| C4B | C3B | H8 | 119.3° | 120.0° |
| C4B | O4 | H11 | 109.5° | 114.0° |
| H1 | C31 | H2 | 109.4° | 109.4° |
| H1 | C31 | H3 | 109.5° | 109.5° |
| H2 | C31 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5 | C5 | N4 | C4 | 1.6° | 0.2° |
| S5 | C5 | N4 | N1 | 179.9° | 180.0° |
| S5 | C5 | N4 | C3 | 178.5° | 180.0° |
| S5 | C5 | N1 | C1A | 7.8° | 0.0° |
| S5 | C5 | N1 | C2 | 178.8° | 179.8° |
| C4 | N4 | C5 | C3 | 179.9° | 179.7° |
| C4 | N4 | C5 | N1 | 178.6° | 179.7° |
| C4 | N4 | C3 | C31 | 60.2° | 61.5° |
| C4 | N4 | C3 | C2 | 178.8° | 180.0° |
| C4 | N4 | C3 | C1B | 64.9° | 61.3° |
| N4 | C4 | H4 | H5 | 120.0° | 120.0° |
| N4 | C4 | H4 | H6 | 120.0° | 120.0° |
| N4 | C4 | H5 | H6 | 120.0° | 120.0° |
| C5 | N4 | C3 | C31 | 119.7° | 118.7° |
| N4 | C5 | N1 | C1A | 172.4° | 179.9° |
| N4 | C5 | N1 | C2 | 1.1° | 0.3° |
| C5 | N4 | C3 | C2 | 1.0° | 0.2° |
| C5 | N4 | C3 | C1B | 115.2° | 118.5° |
| C5 | N4 | C4 | H4 | 180.0° | 92.8° |
| C5 | N4 | C4 | H5 | 60.0° | 27.2° |
| C5 | N4 | C4 | H6 | 60.0° | 147.3° |
| N1 | C5 | N4 | C3 | 1.3° | 0.0° |
| C5 | N1 | C1A | C2A | 126.2° | 112.2° |
| C5 | N1 | C1A | C2 | 172.4° | 179.8° |
| C5 | N1 | C1A | C6A | 52.4° | 68.1° |
| C5 | N1 | C2 | C3 | 0.4° | 0.4° |
| C5 | N1 | C2 | O2 | 179.4° | 180.0° |
| N4 | C3 | C31 | C2 | 116.3° | 114.2° |
| N4 | C3 | C31 | C1B | 126.8° | 122.9° |
| N4 | C3 | C2 | N1 | 0.4° | 0.4° |
| N4 | C3 | C2 | C1B | 120.5° | 118.6° |
| N4 | C3 | C2 | O2 | 178.7° | 180.0° |
| N4 | C3 | C1B | C6B | 20.0° | 20.9° |
| N4 | C3 | C1B | C2B | 161.9° | 159.3° |
| N4 | C3 | C31 | H1 | 180.0° | 60.0° |
| N4 | C3 | C31 | H2 | 60.0° | 179.9° |
| N4 | C3 | C31 | H3 | 60.0° | 60.0° |
| C3 | N4 | C4 | H4 | 0.1° | 86.9° |
| C3 | N4 | C4 | H5 | 120.1° | 153.1° |
| C3 | N4 | C4 | H6 | 119.9° | 33.0° |
| C3A | C2A | C1A | H12 | 180.0° | 179.9° |
| C2A | C3A | C4A | H13 | 180.0° | 180.0° |
| C2A | C3A | C4A | CL2 | 179.9° | 180.0° |
| C2A | C3A | C4A | C5A | 7.0° | 0.0° |
| C3A | C2A | C1A | N1 | 179.3° | 180.0° |
| C3A | C2A | C1A | C6A | 2.1° | 0.3° |
| C1A | C2A | C3A | C4A | 3.3° | 0.0° |
| C2A | C1A | N1 | C6A | 178.6° | 179.7° |
| C2A | C1A | N1 | C2 | 46.2° | 68.1° |
| C2A | C1A | C6A | C5A | 4.4° | 0.5° |
| C1A | C2A | C3A | H13 | 176.7° | 179.9° |
| C2A | C1A | C6A | H14 | 175.6° | 179.7° |
| C3A | C4A | CL2 | C5A | 173.1° | 180.0° |
| C3A | C4A | C5A | C6A | 8.9° | 0.2° |
| C3A | C4A | C5A | CL1 | 178.0° | 180.0° |
| C4A | C3A | C2A | H12 | 176.7° | 179.9° |
| C31 | C3 | C2 | N1 | 120.9° | 118.9° |
| C31 | C3 | C2 | C1B | 119.0° | 122.9° |
| C31 | C3 | C2 | O2 | 58.1° | 61.5° |
| C31 | C3 | C1B | C6B | 146.2° | 143.8° |
| C31 | C3 | C1B | C2B | 35.7° | 36.4° |
| C3 | C31 | H1 | H2 | 120.0° | 119.9° |
| C3 | C31 | H1 | H3 | 120.0° | 120.1° |
| C3 | C31 | H2 | H3 | 120.0° | 120.0° |
| CL2 | C4A | C5A | C6A | 178.2° | 179.8° |
| CL2 | C4A | C5A | CL1 | 5.1° | 0.0° |
| CL2 | C4A | C3A | H13 | 0.1° | 0.0° |
| C4A | C5A | C6A | C1A | 7.6° | 0.5° |
| C4A | C5A | C6A | CL1 | 173.3° | 179.8° |
| C5A | C4A | C3A | H13 | 173.0° | 180.0° |
| C4A | C5A | C6A | H14 | 172.4° | 179.8° |
| N1 | C1A | C6A | C5A | 176.9° | 179.8° |
| C1A | N1 | C2 | C3 | 173.6° | 179.8° |
| C1A | N1 | C2 | O2 | 5.4° | 0.2° |
| N1 | C1A | C2A | H12 | 0.7° | 0.1° |
| N1 | C1A | C6A | H14 | 3.1° | 0.0° |
| C6A | C1A | N1 | C2 | 135.2° | 111.6° |
| C1A | C6A | C5A | H14 | 180.0° | 179.7° |
| C1A | C6A | C5A | CL1 | 179.0° | 179.7° |
| C6A | C1A | C2A | H12 | 177.9° | 179.8° |
| N1 | C2 | C3 | O2 | 179.1° | 179.6° |
| N1 | C2 | C3 | C1B | 120.1° | 118.3° |
| CL1 | C5A | C6A | H14 | 1.0° | 0.0° |
| C2 | C3 | C1B | C6B | 95.3° | 93.3° |
| C2 | C3 | C1B | C2B | 82.8° | 86.5° |
| C2 | C3 | C31 | H1 | 63.7° | 54.2° |
| C2 | C3 | C31 | H2 | 176.3° | 65.8° |
| C2 | C3 | C31 | H3 | 56.3° | 174.2° |
| C1B | C3 | C2 | O2 | 60.9° | 61.4° |
| C3 | C1B | C6B | C2B | 178.1° | 179.8° |
| C3 | C1B | C6B | C5B | 178.6° | 179.7° |
| C3 | C1B | C2B | C3B | 179.9° | 179.9° |
| C1B | C3 | C31 | H1 | 53.2° | 177.1° |
| C1B | C3 | C31 | H2 | 66.8° | 57.2° |
| C1B | C3 | C31 | H3 | 173.2° | 62.8° |
| C3 | C1B | C2B | H7 | 0.1° | 0.0° |
| C3 | C1B | C6B | H10 | 1.4° | 0.1° |
| C1B | C6B | C5B | H10 | 180.0° | 179.9° |
| C6B | C1B | C2B | C3B | 2.0° | 0.3° |
| C1B | C6B | C5B | C4B | 1.6° | 0.4° |
| C6B | C1B | C2B | H7 | 178.0° | 179.8° |
| C1B | C6B | C5B | H9 | 178.4° | 179.8° |
| C2B | C1B | C6B | C5B | 3.3° | 0.5° |
| C1B | C2B | C3B | H7 | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 0.9° | 0.0° |
| C1B | C2B | C3B | H8 | 179.1° | 180.0° |
| C2B | C1B | C6B | H10 | 176.7° | 179.6° |
| C6B | C5B | C4B | H9 | 180.0° | 179.8° |
| C6B | C5B | C4B | C3B | 1.3° | 0.2° |
| C6B | C5B | C4B | O4 | 178.4° | 179.8° |
| C2B | C3B | C4B | C5B | 2.5° | 0.0° |
| C2B | C3B | C4B | H8 | 180.0° | 180.0° |
| C2B | C3B | C4B | O4 | 179.7° | 180.0° |
| C5B | C4B | C3B | O4 | 177.2° | 180.0° |
| C5B | C4B | C3B | H8 | 177.5° | 180.0° |
| C4B | C5B | C6B | H10 | 178.4° | 179.7° |
| C5B | C4B | O4 | H11 | 180.0° | 90.0° |
| C4B | C3B | C2B | H7 | 179.1° | 180.0° |
| C3B | C4B | C5B | H9 | 178.7° | 180.0° |
| C3B | C4B | O4 | H11 | 3.0° | 90.0° |
| O4 | C4B | C3B | H8 | 0.3° | 0.0° |
| O4 | C4B | C5B | H9 | 1.6° | 0.0° |
| H1 | C31 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 119.9° |
| H7 | C2B | C3B | H8 | 1.0° | 0.1° |
| H9 | C5B | C6B | H10 | 1.6° | 0.1° |
| H12 | C2A | C3A | H13 | 3.3° | 0.0° |
