PKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N8 | sing | 1.38Å | 1.36Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | C22 | sing | 1.40Å | 1.40Å | |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C9 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.44Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C24 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | N30 | sing | 1.40Å | 1.40Å | |
| N16 | C18 | sing | 1.47Å | 1.47Å | |
| N16 | S17 | sing | 1.66Å | 1.63Å | |
| C29 | N30 | sing | 1.34Å | 1.36Å | |
| C29 | O31 | doub | 1.21Å | 1.23Å | |
| O21 | S17 | doub | 1.42Å | 1.43Å | |
| S17 | C20 | sing | 1.81Å | 1.75Å | |
| S17 | O19 | doub | 1.42Å | 1.43Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| N30 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | C5 | 123.6° | 119.3° |
| C4 | N3 | C2 | 115.4° | 120.9° |
| N3 | C4 | H10 | 118.2° | 120.3° |
| C4 | C5 | C6 | 115.9° | 118.4° |
| C5 | C4 | H10 | 118.2° | 120.3° |
| C4 | C5 | H11 | 122.1° | 120.8° |
| N3 | C2 | N8 | 113.1° | 119.2° |
| N3 | C2 | N1 | 126.5° | 121.6° |
| C5 | C6 | N1 | 122.6° | 119.1° |
| C5 | C6 | N7 | 120.1° | 120.5° |
| C6 | C5 | H11 | 122.0° | 120.8° |
| N8 | C2 | N1 | 120.3° | 119.2° |
| C2 | N8 | C22 | 134.5° | 120.0° |
| C2 | N8 | H13 | 112.7° | 120.0° |
| C2 | N1 | C6 | 115.9° | 120.6° |
| N8 | C22 | C23 | 117.6° | 120.1° |
| N8 | C22 | C25 | 122.4° | 120.2° |
| C22 | N8 | H13 | 112.8° | 120.0° |
| N1 | C6 | N7 | 117.3° | 120.5° |
| C6 | N7 | C9 | 123.1° | 120.0° |
| C6 | N7 | H12 | 106.0° | 120.0° |
| C11 | C12 | C13 | 118.7° | 119.4° |
| C12 | C11 | C10 | 120.2° | 118.5° |
| C12 | C11 | H3 | 119.9° | 120.7° |
| C11 | C12 | H4 | 120.6° | 120.4° |
| C12 | C13 | N14 | 123.7° | 120.9° |
| C13 | C12 | H4 | 120.7° | 120.3° |
| C12 | C13 | H5 | 118.2° | 119.6° |
| C11 | C10 | C9 | 122.1° | 120.5° |
| C11 | C10 | C15 | 115.9° | 119.1° |
| C10 | C11 | H3 | 119.9° | 120.7° |
| N7 | C9 | C10 | 113.2° | 109.5° |
| N7 | C9 | H1 | 108.5° | 109.5° |
| N7 | C9 | H2 | 108.5° | 109.5° |
| C9 | N7 | H12 | 105.9° | 120.0° |
| C23 | C22 | C25 | 120.0° | 119.7° |
| C22 | C23 | C27 | 119.7° | 119.9° |
| C22 | C23 | H17 | 120.1° | 120.1° |
| C22 | C25 | C24 | 120.6° | 120.3° |
| C22 | C25 | H18 | 119.7° | 119.9° |
| C23 | C27 | C28 | 132.2° | 132.8° |
| C23 | C27 | C26 | 119.6° | 120.8° |
| C27 | C23 | H17 | 120.2° | 120.1° |
| C13 | N14 | C15 | 116.6° | 121.6° |
| N14 | C13 | H5 | 118.2° | 119.5° |
| C9 | C10 | C15 | 122.0° | 120.4° |
| C10 | C9 | H1 | 108.5° | 109.4° |
| C10 | C9 | H2 | 108.5° | 109.5° |
| C10 | C15 | N14 | 124.9° | 120.6° |
| C10 | C15 | N16 | 118.6° | 119.7° |
| C25 | C24 | C26 | 118.6° | 120.2° |
| C25 | C24 | H9 | 120.7° | 119.9° |
| C24 | C25 | H18 | 119.7° | 119.9° |
| C28 | C27 | C26 | 108.2° | 106.4° |
| C27 | C28 | C29 | 103.1° | 104.1° |
| C27 | C28 | H19 | 111.0° | 110.5° |
| C27 | C28 | H20 | 111.0° | 110.5° |
| C27 | C26 | C24 | 121.4° | 119.1° |
| C27 | C26 | N30 | 109.3° | 110.1° |
| N14 | C15 | N16 | 116.5° | 119.7° |
| C15 | N16 | C18 | 116.1° | 120.0° |
| C15 | N16 | S17 | 118.0° | 120.0° |
| C28 | C29 | N30 | 107.7° | 107.1° |
| C28 | C29 | O31 | 126.9° | 126.4° |
| C29 | C28 | H19 | 111.0° | 110.5° |
| C29 | C28 | H20 | 111.0° | 110.5° |
| C24 | C26 | N30 | 129.3° | 130.8° |
| C26 | C24 | H9 | 120.7° | 119.9° |
| C26 | N30 | C29 | 111.7° | 112.2° |
| C26 | N30 | H21 | 124.1° | 123.9° |
| C18 | N16 | S17 | 117.4° | 120.0° |
| N16 | C18 | H14 | 109.5° | 109.5° |
| N16 | C18 | H15 | 109.5° | 109.5° |
| N16 | C18 | H16 | 109.4° | 109.5° |
| N16 | S17 | O21 | 106.9° | 104.3° |
| N16 | S17 | C20 | 107.2° | 104.5° |
| N16 | S17 | O19 | 106.6° | 104.3° |
| N30 | C29 | O31 | 125.4° | 126.4° |
| C29 | N30 | H21 | 124.1° | 123.9° |
| O21 | S17 | C20 | 108.3° | 110.6° |
| O21 | S17 | O19 | 118.9° | 121.0° |
| C20 | S17 | O19 | 108.4° | 110.5° |
| S17 | C20 | H6 | 109.5° | 109.5° |
| S17 | C20 | H7 | 109.5° | 109.5° |
| S17 | C20 | H8 | 109.5° | 109.5° |
| H1 | C9 | H2 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H19 | C28 | H20 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C5 | H10 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | N3 | C2 | N8 | 177.3° | 180.0° |
| C4 | N3 | C2 | N1 | 0.5° | 0.3° |
| N3 | C4 | C5 | H11 | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H11 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.2° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| N3 | C2 | N8 | N1 | 178.0° | 179.7° |
| N3 | C2 | N8 | C22 | 176.1° | 5.8° |
| N3 | C2 | N1 | C6 | 0.6° | 0.3° |
| C2 | N3 | C4 | H10 | 179.9° | 179.9° |
| N3 | C2 | N8 | H13 | 3.9° | 174.3° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C5 | C6 | N1 | N7 | 179.7° | 179.9° |
| C5 | C6 | N7 | C9 | 167.1° | 0.1° |
| C6 | C5 | C4 | H10 | 179.8° | 179.7° |
| C5 | C6 | N7 | H12 | 45.2° | 180.0° |
| C2 | N8 | C22 | H13 | 180.0° | 179.9° |
| N8 | C2 | N1 | C6 | 177.1° | 180.0° |
| C2 | N8 | C22 | C23 | 152.8° | 145.9° |
| C2 | N8 | C22 | C25 | 27.6° | 34.3° |
| N1 | C2 | N8 | C22 | 1.8° | 174.5° |
| C2 | N1 | C6 | N7 | 179.5° | 179.8° |
| N1 | C2 | N8 | H13 | 178.1° | 5.4° |
| N8 | C22 | C23 | C25 | 179.6° | 179.8° |
| N8 | C22 | C23 | C27 | 179.6° | 179.8° |
| N8 | C22 | C25 | C24 | 179.5° | 179.8° |
| N8 | C22 | C23 | H17 | 0.4° | 0.2° |
| N8 | C22 | C25 | H18 | 0.5° | 0.2° |
| N1 | C6 | N7 | C9 | 13.2° | 179.8° |
| N1 | C6 | C5 | H11 | 179.9° | 180.0° |
| N1 | C6 | N7 | H12 | 135.1° | 0.2° |
| C6 | N7 | C9 | H12 | 121.9° | 179.9° |
| C6 | N7 | C9 | C10 | 83.6° | 179.9° |
| C6 | N7 | C9 | H1 | 155.9° | 60.0° |
| C6 | N7 | C9 | H2 | 37.0° | 60.1° |
| N7 | C6 | C5 | H11 | 0.2° | 0.1° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C9 | 178.4° | 180.0° |
| C12 | C11 | C10 | C15 | 0.5° | 0.2° |
| C11 | C12 | C13 | H5 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | N14 | H5 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | N7 | 16.4° | 100.1° |
| C11 | C10 | C9 | C15 | 178.9° | 179.8° |
| C11 | C10 | C15 | N14 | 0.9° | 0.5° |
| C11 | C10 | C15 | N16 | 179.2° | 179.8° |
| C11 | C10 | C9 | H1 | 104.1° | 19.9° |
| C11 | C10 | C9 | H2 | 137.0° | 139.9° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| N7 | C9 | C10 | H1 | 120.5° | 120.0° |
| N7 | C9 | C10 | H2 | 120.6° | 120.0° |
| N7 | C9 | C10 | C15 | 162.5° | 79.7° |
| N7 | C9 | H1 | H2 | 118.3° | 120.0° |
| C22 | C23 | C27 | H17 | 180.0° | 180.0° |
| C23 | C22 | C25 | C24 | 0.1° | 0.0° |
| C22 | C23 | C27 | C28 | 179.8° | 179.9° |
| C22 | C23 | C27 | C26 | 0.1° | 0.0° |
| C23 | C22 | N8 | H13 | 27.2° | 34.2° |
| C23 | C22 | C25 | H18 | 179.9° | 180.0° |
| C25 | C22 | C23 | C27 | 0.0° | 0.0° |
| C22 | C25 | C24 | H18 | 180.0° | 180.0° |
| C22 | C25 | C24 | C26 | 0.2° | 0.1° |
| C22 | C25 | C24 | H9 | 179.8° | 179.9° |
| C25 | C22 | N8 | H13 | 152.4° | 145.6° |
| C25 | C22 | C23 | H17 | 180.0° | 180.0° |
| C23 | C27 | C28 | C26 | 180.0° | 180.0° |
| C23 | C27 | C28 | C29 | 179.0° | 180.0° |
| C23 | C27 | C26 | C24 | 0.3° | 0.0° |
| C23 | C27 | C26 | N30 | 178.9° | 180.0° |
| C23 | C27 | C28 | H19 | 60.0° | 61.4° |
| C23 | C27 | C28 | H20 | 62.1° | 61.3° |
| C13 | N14 | C15 | C10 | 0.6° | 0.5° |
| C13 | N14 | C15 | N16 | 179.5° | 179.7° |
| N14 | C13 | C12 | H4 | 179.7° | 180.0° |
| C9 | C10 | C15 | N14 | 178.0° | 179.7° |
| C9 | C10 | C15 | N16 | 1.8° | 0.0° |
| C10 | C9 | H1 | H2 | 118.3° | 120.0° |
| C9 | C10 | C11 | H3 | 1.6° | 0.0° |
| C10 | C9 | N7 | H12 | 38.3° | 0.0° |
| C10 | C15 | N14 | N16 | 179.9° | 179.7° |
| C10 | C15 | N16 | C18 | 121.7° | 85.1° |
| C10 | C15 | N16 | S17 | 91.0° | 94.9° |
| C15 | C10 | C9 | H1 | 77.0° | 160.3° |
| C15 | C10 | C9 | H2 | 41.9° | 40.3° |
| C15 | C10 | C11 | H3 | 179.5° | 179.7° |
| C25 | C24 | C26 | C27 | 0.3° | 0.1° |
| C25 | C24 | C26 | H9 | 180.0° | 179.9° |
| C25 | C24 | C26 | N30 | 178.6° | 179.9° |
| C27 | C28 | C29 | H19 | 119.0° | 118.6° |
| C27 | C28 | C29 | H20 | 119.0° | 118.7° |
| C28 | C27 | C26 | C24 | 179.7° | 180.0° |
| C28 | C27 | C26 | N30 | 1.2° | 0.0° |
| C27 | C28 | C29 | N30 | 0.6° | 0.0° |
| C27 | C28 | C29 | O31 | 179.4° | 180.0° |
| C28 | C27 | C23 | H17 | 0.2° | 0.1° |
| C27 | C28 | H19 | H20 | 122.9° | 122.7° |
| C26 | C27 | C28 | C29 | 1.1° | 0.0° |
| C27 | C26 | C24 | N30 | 178.9° | 180.0° |
| C27 | C26 | N30 | C29 | 0.8° | 0.0° |
| C27 | C26 | C24 | H9 | 179.7° | 179.9° |
| C26 | C27 | C23 | H17 | 179.9° | 180.0° |
| C26 | C27 | C28 | H19 | 120.1° | 118.6° |
| C26 | C27 | C28 | H20 | 117.9° | 118.6° |
| C27 | C26 | N30 | H21 | 179.2° | 180.0° |
| N14 | C15 | N16 | C18 | 58.1° | 95.2° |
| N14 | C15 | N16 | S17 | 89.1° | 84.8° |
| C15 | N14 | C13 | H5 | 180.0° | 179.7° |
| C15 | N16 | C18 | S17 | 147.5° | 180.0° |
| C15 | N16 | S17 | O21 | 37.2° | 153.9° |
| C15 | N16 | S17 | C20 | 78.7° | 90.0° |
| C15 | N16 | S17 | O19 | 165.4° | 26.1° |
| C15 | N16 | C18 | H14 | 180.0° | 95.1° |
| C15 | N16 | C18 | H15 | 60.0° | 144.9° |
| C15 | N16 | C18 | H16 | 60.0° | 24.9° |
| C28 | C29 | N30 | C26 | 0.1° | 0.0° |
| C28 | C29 | N30 | O31 | 180.0° | 179.9° |
| C29 | C28 | H19 | H20 | 122.9° | 122.7° |
| C28 | C29 | N30 | H21 | 179.9° | 180.0° |
| C24 | C26 | N30 | C29 | 179.9° | 180.0° |
| C26 | C24 | C25 | H18 | 179.8° | 180.0° |
| C24 | C26 | N30 | H21 | 0.1° | 0.0° |
| C26 | N30 | C29 | H21 | 180.0° | 180.0° |
| C26 | N30 | C29 | O31 | 179.9° | 180.0° |
| N30 | C26 | C24 | H9 | 1.3° | 0.1° |
| C18 | N16 | S17 | O21 | 175.9° | 26.1° |
| C18 | N16 | S17 | C20 | 68.2° | 90.0° |
| C18 | N16 | S17 | O19 | 47.8° | 153.9° |
| N16 | C18 | H14 | H15 | 120.0° | 120.0° |
| N16 | C18 | H14 | H16 | 120.0° | 120.1° |
| N16 | C18 | H15 | H16 | 120.0° | 120.0° |
| N16 | S17 | O21 | C20 | 115.2° | 111.8° |
| N16 | S17 | O21 | O19 | 120.6° | 116.7° |
| N16 | S17 | C20 | O19 | 114.7° | 111.6° |
| N16 | S17 | C20 | H6 | 180.0° | 60.0° |
| N16 | S17 | C20 | H7 | 60.0° | 180.0° |
| N16 | S17 | C20 | H8 | 60.0° | 59.9° |
| S17 | N16 | C18 | H14 | 32.5° | 84.9° |
| S17 | N16 | C18 | H15 | 152.5° | 35.1° |
| S17 | N16 | C18 | H16 | 87.5° | 155.1° |
| N30 | C29 | C28 | H19 | 119.6° | 118.6° |
| N30 | C29 | C28 | H20 | 118.4° | 118.6° |
| O31 | C29 | C28 | H19 | 60.4° | 61.4° |
| O31 | C29 | C28 | H20 | 61.6° | 61.3° |
| O31 | C29 | N30 | H21 | 0.1° | 0.1° |
| O21 | S17 | C20 | O19 | 130.3° | 136.7° |
| O21 | S17 | C20 | H6 | 65.0° | 51.7° |
| O21 | S17 | C20 | H7 | 175.0° | 68.4° |
| O21 | S17 | C20 | H8 | 55.0° | 171.6° |
| S17 | C20 | H6 | H7 | 120.0° | 120.1° |
| S17 | C20 | H6 | H8 | 120.0° | 119.9° |
| S17 | C20 | H7 | H8 | 120.0° | 120.0° |
| O19 | S17 | C20 | H6 | 65.2° | 171.6° |
| O19 | S17 | C20 | H7 | 54.8° | 68.3° |
| O19 | S17 | C20 | H8 | 174.8° | 51.7° |
| H1 | C9 | N7 | H12 | 82.2° | 120.0° |
| H2 | C9 | N7 | H12 | 158.8° | 120.0° |
| H3 | C11 | C12 | H4 | 0.0° | 0.0° |
| H4 | C12 | C13 | H5 | 0.3° | 0.0° |
| H6 | C20 | H7 | H8 | 120.0° | 119.9° |
| H9 | C24 | C25 | H18 | 0.2° | 0.1° |
| H10 | C4 | C5 | H11 | 0.2° | 0.1° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
