PK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C5 | doub | 1.21Å | 1.20Å | |
| C4 | N4 | sing | 1.46Å | 1.47Å | |
| C5 | N4 | sing | 1.35Å | 1.42Å | |
| C5 | N1 | sing | 1.34Å | 1.42Å | |
| F1 | C51 | sing | 1.40Å | 1.24Å | |
| N4 | C3 | sing | 1.47Å | 1.44Å | |
| N41 | C41 | trip | 1.14Å | 1.23Å | |
| C41 | C4A | sing | 1.43Å | 1.50Å | |
| C3A | C2A | doub | 1.38Å | 1.38Å | Aromatic |
| C3A | C4A | sing | 1.40Å | 1.40Å | Aromatic |
| C2A | C1A | sing | 1.39Å | 1.40Å | Aromatic |
| C4A | C5A | doub | 1.40Å | 1.38Å | Aromatic |
| F3 | C51 | sing | 1.40Å | 1.24Å | |
| C1A | N1 | sing | 1.40Å | 1.41Å | |
| C1A | C6A | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| C31 | C3 | sing | 1.53Å | 1.53Å | |
| C5A | C6A | sing | 1.38Å | 1.39Å | Aromatic |
| C5A | C51 | sing | 1.51Å | 1.48Å | |
| C51 | F2 | sing | 1.40Å | 1.24Å | |
| C3 | C2 | sing | 1.52Å | 1.47Å | |
| C3 | C1B | sing | 1.51Å | 1.50Å | |
| C2 | O2 | doub | 1.21Å | 1.18Å | |
| C1B | C6B | doub | 1.38Å | 1.39Å | Aromatic |
| C1B | C2B | sing | 1.38Å | 1.39Å | Aromatic |
| C6B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | C4B | doub | 1.39Å | 1.40Å | Aromatic |
| C3B | C4B | sing | 1.39Å | 1.38Å | Aromatic |
| C4B | O4 | sing | 1.36Å | 1.41Å | |
| 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) |
| O5 | C5 | N4 | 126.6° | 123.7° |
| O5 | C5 | N1 | 127.6° | 123.8° |
| C4 | N4 | C5 | 124.7° | 126.7° |
| C4 | N4 | C3 | 129.1° | 126.7° |
| N4 | C4 | H4 | 109.5° | 109.5° |
| N4 | C4 | H5 | 109.5° | 109.4° |
| N4 | C4 | H6 | 109.5° | 109.4° |
| N4 | C5 | N1 | 105.8° | 112.5° |
| C5 | N4 | C3 | 106.2° | 106.6° |
| C5 | N1 | C1A | 116.9° | 124.1° |
| C5 | N1 | C2 | 113.3° | 111.7° |
| F1 | C51 | F3 | 97.7° | 109.5° |
| F1 | C51 | C5A | 118.2° | 109.5° |
| F1 | C51 | F2 | 99.2° | 109.5° |
| N4 | C3 | C31 | 106.2° | 110.6° |
| N4 | C3 | C2 | 109.2° | 103.6° |
| N4 | C3 | C1B | 116.3° | 110.6° |
| N41 | C41 | C4A | 167.8° | 180.0° |
| C41 | C4A | C3A | 116.8° | 120.1° |
| C41 | C4A | C5A | 123.0° | 120.0° |
| C2A | C3A | C4A | 118.7° | 119.9° |
| C3A | C2A | C1A | 122.5° | 120.1° |
| C3A | C2A | H12 | 118.7° | 120.0° |
| C2A | C3A | H13 | 120.7° | 120.0° |
| C3A | C4A | C5A | 120.1° | 119.8° |
| C4A | C3A | H13 | 120.7° | 120.0° |
| C2A | C1A | N1 | 118.8° | 120.0° |
| C2A | C1A | C6A | 117.4° | 120.2° |
| C1A | C2A | H12 | 118.7° | 119.9° |
| C4A | C5A | C6A | 120.9° | 119.9° |
| C4A | C5A | C51 | 118.3° | 120.1° |
| F3 | C51 | C5A | 118.9° | 109.4° |
| F3 | C51 | F2 | 100.3° | 109.5° |
| N1 | C1A | C6A | 123.9° | 119.9° |
| C1A | N1 | C2 | 125.4° | 124.2° |
| C1A | C6A | C5A | 120.4° | 120.1° |
| C1A | C6A | H14 | 119.8° | 120.0° |
| N1 | C2 | C3 | 103.7° | 105.7° |
| N1 | C2 | O2 | 126.5° | 127.2° |
| C31 | C3 | C2 | 95.6° | 110.6° |
| C31 | C3 | C1B | 120.7° | 110.5° |
| C3 | C31 | H1 | 109.5° | 109.5° |
| C3 | C31 | H2 | 109.5° | 109.5° |
| C3 | C31 | H3 | 109.5° | 109.5° |
| C6A | C5A | C51 | 120.8° | 120.0° |
| C5A | C6A | H14 | 119.8° | 120.0° |
| C5A | C51 | F2 | 118.6° | 109.5° |
| C2 | C3 | C1B | 106.5° | 110.7° |
| C3 | C2 | O2 | 129.1° | 127.1° |
| C3 | C1B | C6B | 119.3° | 120.0° |
| C3 | C1B | C2B | 122.1° | 120.0° |
| C6B | C1B | C2B | 118.6° | 120.1° |
| C1B | C6B | C5B | 122.1° | 120.1° |
| C1B | C6B | H10 | 119.0° | 119.9° |
| C1B | C2B | C3B | 118.3° | 120.1° |
| C1B | C2B | H7 | 120.9° | 120.0° |
| C6B | C5B | C4B | 120.4° | 119.9° |
| C6B | C5B | H9 | 119.8° | 120.0° |
| C5B | C6B | H10 | 118.9° | 120.0° |
| C2B | C3B | C4B | 124.1° | 119.9° |
| C3B | C2B | H7 | 120.9° | 120.0° |
| C2B | C3B | H8 | 117.9° | 120.0° |
| C5B | C4B | C3B | 116.4° | 119.9° |
| C5B | C4B | O4 | 121.6° | 120.1° |
| C4B | C5B | H9 | 119.8° | 120.1° |
| C3B | C4B | O4 | 121.8° | 120.0° |
| C4B | C3B | H8 | 117.9° | 120.0° |
| C4B | O4 | H11 | 109.5° | 113.9° |
| 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° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C5 | N4 | C4 | 10.6° | 0.3° |
| O5 | C5 | N4 | N1 | 177.7° | 180.0° |
| O5 | C5 | N4 | C3 | 172.2° | 180.0° |
| O5 | C5 | N1 | C1A | 9.7° | 0.0° |
| O5 | C5 | N1 | C2 | 167.5° | 179.8° |
| C4 | N4 | C5 | C3 | 177.2° | 179.7° |
| C4 | N4 | C5 | N1 | 167.1° | 179.7° |
| C4 | N4 | C3 | C31 | 71.9° | 61.6° |
| C4 | N4 | C3 | C2 | 173.9° | 179.9° |
| C4 | N4 | C3 | C1B | 65.6° | 61.2° |
| N4 | C4 | H4 | H5 | 120.0° | 120.0° |
| N4 | C4 | H4 | H6 | 120.0° | 120.0° |
| N4 | C4 | H5 | H6 | 120.0° | 119.9° |
| N4 | C5 | N1 | C1A | 172.6° | 180.0° |
| N4 | C5 | N1 | C2 | 14.8° | 0.2° |
| C5 | N4 | C3 | C31 | 105.1° | 118.8° |
| C5 | N4 | C3 | C2 | 3.1° | 0.3° |
| C5 | N4 | C3 | C1B | 117.4° | 118.4° |
| C5 | N4 | C4 | H4 | 180.0° | 94.7° |
| C5 | N4 | C4 | H5 | 60.0° | 25.4° |
| C5 | N4 | C4 | H6 | 60.0° | 145.3° |
| N1 | C5 | N4 | C3 | 10.1° | 0.1° |
| C5 | N1 | C1A | C2A | 142.9° | 6.5° |
| C5 | N1 | C1A | C2 | 154.8° | 179.7° |
| C5 | N1 | C1A | C6A | 37.0° | 173.8° |
| C5 | N1 | C2 | C3 | 12.4° | 0.4° |
| C5 | N1 | C2 | O2 | 176.7° | 180.0° |
| F1 | C51 | C5A | C4A | 43.5° | 59.9° |
| F1 | C51 | F3 | C5A | 128.2° | 120.0° |
| F1 | C51 | F3 | F2 | 100.8° | 120.0° |
| F1 | C51 | C5A | C6A | 137.7° | 119.7° |
| F1 | C51 | C5A | F2 | 119.8° | 120.1° |
| N4 | C3 | C2 | N1 | 5.5° | 0.4° |
| N4 | C3 | C31 | C2 | 111.8° | 114.2° |
| N4 | C3 | C31 | C1B | 135.1° | 122.9° |
| N4 | C3 | C2 | C1B | 126.3° | 118.6° |
| N4 | C3 | C2 | O2 | 175.9° | 180.0° |
| N4 | C3 | C1B | C6B | 26.6° | 24.7° |
| N4 | C3 | C1B | C2B | 154.1° | 155.6° |
| N4 | C3 | C31 | H1 | 180.0° | 60.0° |
| N4 | C3 | C31 | H2 | 60.0° | 180.0° |
| N4 | C3 | C31 | H3 | 60.0° | 60.0° |
| C3 | N4 | C4 | H4 | 3.5° | 84.9° |
| C3 | N4 | C4 | H5 | 123.5° | 155.0° |
| C3 | N4 | C4 | H6 | 116.5° | 35.1° |
| N41 | C41 | C4A | C3A | 28.9° | 20.3° |
| N41 | C41 | C4A | C5A | 154.6° | 159.7° |
| C41 | C4A | C3A | C2A | 175.7° | 180.0° |
| C41 | C4A | C3A | C5A | 176.7° | 180.0° |
| C41 | C4A | C5A | C6A | 175.9° | 179.7° |
| C41 | C4A | C5A | C51 | 5.3° | 0.1° |
| C41 | C4A | C3A | H13 | 4.3° | 0.1° |
| C2A | C3A | C4A | H13 | 180.0° | 179.9° |
| C3A | C2A | C1A | H12 | 180.0° | 180.0° |
| C2A | C3A | C4A | C5A | 1.0° | 0.0° |
| C3A | C2A | C1A | N1 | 179.2° | 179.9° |
| C3A | C2A | C1A | C6A | 0.8° | 0.2° |
| C4A | C3A | C2A | C1A | 1.1° | 0.1° |
| C3A | C4A | C5A | C6A | 0.6° | 0.3° |
| C3A | C4A | C5A | C51 | 178.3° | 180.0° |
| C4A | C3A | C2A | H12 | 178.9° | 180.0° |
| C2A | C1A | N1 | C6A | 179.9° | 179.7° |
| C2A | C1A | N1 | C2 | 62.2° | 173.8° |
| C2A | C1A | C6A | C5A | 0.4° | 0.6° |
| C1A | C2A | C3A | H13 | 178.9° | 179.9° |
| C2A | C1A | C6A | H14 | 179.6° | 179.7° |
| C4A | C5A | C51 | F3 | 161.3° | 60.1° |
| C4A | C5A | C6A | C1A | 0.3° | 0.6° |
| C4A | C5A | C6A | C51 | 178.9° | 179.7° |
| C4A | C5A | C51 | F2 | 76.4° | 180.0° |
| C5A | C4A | C3A | H13 | 179.0° | 179.9° |
| C4A | C5A | C6A | H14 | 179.7° | 179.7° |
| F3 | C51 | C5A | C6A | 19.8° | 120.3° |
| F3 | C51 | C5A | F2 | 122.3° | 120.0° |
| N1 | C1A | C6A | C5A | 179.7° | 179.7° |
| C1A | N1 | C2 | C3 | 168.0° | 179.8° |
| C1A | N1 | C2 | O2 | 21.1° | 0.2° |
| N1 | C1A | C2A | H12 | 0.7° | 0.0° |
| N1 | C1A | C6A | H14 | 0.3° | 0.0° |
| C6A | C1A | N1 | C2 | 117.8° | 5.9° |
| C1A | C6A | C5A | H14 | 180.0° | 179.7° |
| C1A | C6A | C5A | C51 | 178.6° | 179.8° |
| C6A | C1A | C2A | H12 | 179.2° | 179.7° |
| N1 | C2 | C3 | C31 | 103.9° | 118.9° |
| N1 | C2 | C3 | O2 | 170.5° | 179.6° |
| N1 | C2 | C3 | C1B | 131.8° | 118.2° |
| C31 | C3 | C2 | C1B | 124.3° | 122.9° |
| C31 | C3 | C2 | O2 | 66.6° | 61.5° |
| C31 | C3 | C1B | C6B | 157.5° | 147.5° |
| C31 | C3 | C1B | C2B | 23.2° | 32.8° |
| C3 | C31 | H1 | H2 | 120.0° | 120.0° |
| C3 | C31 | H1 | H3 | 120.0° | 120.0° |
| C3 | C31 | H2 | H3 | 120.0° | 120.0° |
| C6A | C5A | C51 | F2 | 102.5° | 0.3° |
| C51 | C5A | C6A | H14 | 1.4° | 0.1° |
| C2 | C3 | C1B | C6B | 95.3° | 89.6° |
| C2 | C3 | C1B | C2B | 84.0° | 90.1° |
| C2 | C3 | C31 | H1 | 68.2° | 54.1° |
| C2 | C3 | C31 | H2 | 171.9° | 65.8° |
| C2 | C3 | C31 | H3 | 51.8° | 174.1° |
| C1B | C3 | C2 | O2 | 57.7° | 61.3° |
| C3 | C1B | C6B | C2B | 179.3° | 179.7° |
| C3 | C1B | C6B | C5B | 179.9° | 179.7° |
| C3 | C1B | C2B | C3B | 179.2° | 179.9° |
| C1B | C3 | C31 | H1 | 44.8° | 177.1° |
| C1B | C3 | C31 | H2 | 75.1° | 57.2° |
| C1B | C3 | C31 | H3 | 164.9° | 62.9° |
| C3 | C1B | C2B | H7 | 0.8° | 0.0° |
| C3 | C1B | C6B | H10 | 0.1° | 0.0° |
| C1B | C6B | C5B | H10 | 180.0° | 179.7° |
| C6B | C1B | C2B | C3B | 1.5° | 0.4° |
| C1B | C6B | C5B | C4B | 0.9° | 0.6° |
| C6B | C1B | C2B | H7 | 178.5° | 179.8° |
| C1B | C6B | C5B | H9 | 179.1° | 179.7° |
| C2B | C1B | C6B | C5B | 0.5° | 0.6° |
| C1B | C2B | C3B | H7 | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 3.0° | 0.1° |
| C1B | C2B | C3B | H8 | 177.0° | 180.0° |
| C2B | C1B | C6B | H10 | 179.5° | 179.7° |
| C6B | C5B | C4B | H9 | 180.0° | 179.7° |
| C6B | C5B | C4B | C3B | 2.2° | 0.3° |
| C6B | C5B | C4B | O4 | 177.7° | 179.8° |
| C2B | C3B | C4B | C5B | 3.4° | 0.1° |
| C2B | C3B | C4B | H8 | 180.0° | 179.9° |
| C2B | C3B | C4B | O4 | 178.9° | 180.0° |
| C5B | C4B | C3B | O4 | 175.5° | 179.9° |
| C5B | C4B | C3B | H8 | 176.6° | 180.0° |
| C4B | C5B | C6B | H10 | 179.1° | 179.7° |
| C5B | C4B | O4 | H11 | 180.0° | 90.0° |
| C4B | C3B | C2B | H7 | 177.0° | 180.0° |
| C3B | C4B | C5B | H9 | 177.8° | 180.0° |
| C3B | C4B | O4 | H11 | 4.7° | 90.1° |
| O4 | C4B | C3B | H8 | 1.1° | 0.1° |
| O4 | C4B | C5B | H9 | 2.2° | 0.1° |
| H1 | C31 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H7 | C2B | C3B | H8 | 3.0° | 0.1° |
| H9 | C5B | C6B | H10 | 0.9° | 0.0° |
| H12 | C2A | C3A | H13 | 1.1° | 0.1° |
