PKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | S10 | sing | 1.77Å | 1.74Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| S10 | C11 | sing | 1.77Å | 1.78Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.44Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N15 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | N15 | sing | 1.35Å | 1.31Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C16 | sing | 1.42Å | 1.40Å | |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | N18 | sing | 1.35Å | 1.39Å | |
| N18 | C19 | sing | 1.46Å | 1.45Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | CL1 | sing | 1.74Å | 1.72Å | |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S10 | C9 | C8 | 116.8° | 105.4° |
| C9 | S10 | C11 | 84.4° | 94.4° |
| S10 | C9 | H10 | 121.6° | 127.3° |
| C9 | C8 | C5 | 121.7° | 120.9° |
| C9 | C8 | N15 | 110.3° | 118.1° |
| C8 | C9 | H10 | 121.6° | 127.3° |
| C4 | C3 | C2 | 118.9° | 120.2° |
| C3 | C4 | C5 | 121.3° | 119.8° |
| C3 | C4 | H2 | 119.4° | 120.1° |
| C4 | C3 | H5 | 120.5° | 119.8° |
| C3 | C2 | C1 | 120.5° | 119.8° |
| C3 | C2 | C7 | 120.2° | 120.3° |
| C2 | C3 | H5 | 120.6° | 120.0° |
| S10 | C11 | N15 | 114.2° | 106.1° |
| S10 | C11 | N12 | 134.6° | 143.7° |
| C1 | C2 | C7 | 119.4° | 119.9° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C4 | C5 | C8 | 117.7° | 120.1° |
| C4 | C5 | C6 | 119.5° | 119.7° |
| C5 | C4 | H2 | 119.4° | 120.1° |
| C2 | C7 | C6 | 120.9° | 120.1° |
| C2 | C7 | H6 | 119.5° | 119.9° |
| C8 | C5 | C6 | 122.9° | 120.2° |
| C5 | C8 | N15 | 127.8° | 120.9° |
| C5 | C6 | C7 | 119.3° | 119.9° |
| C5 | C6 | H3 | 120.3° | 120.1° |
| C7 | C6 | H3 | 120.3° | 120.0° |
| C6 | C7 | H6 | 119.6° | 120.0° |
| C8 | N15 | C11 | 114.3° | 115.9° |
| C8 | N15 | C14 | 137.4° | 138.5° |
| N15 | C11 | N12 | 111.2° | 110.2° |
| C11 | N15 | C14 | 108.3° | 105.6° |
| C11 | N12 | C13 | 106.8° | 109.6° |
| N15 | C14 | C13 | 106.3° | 106.7° |
| N15 | C14 | C16 | 127.0° | 126.7° |
| N12 | C13 | C14 | 107.5° | 107.9° |
| N12 | C13 | H9 | 126.3° | 126.1° |
| C13 | C14 | C16 | 126.7° | 126.6° |
| C14 | C13 | H9 | 126.3° | 126.1° |
| C14 | C16 | O17 | 123.8° | 120.0° |
| C14 | C16 | N18 | 111.3° | 120.0° |
| O17 | C16 | N18 | 124.5° | 120.0° |
| C16 | N18 | C19 | 119.6° | 120.0° |
| C16 | N18 | H18 | 120.2° | 120.0° |
| N18 | C19 | C20 | 114.4° | 109.5° |
| N18 | C19 | H16 | 108.3° | 109.5° |
| N18 | C19 | H17 | 108.2° | 109.5° |
| C19 | N18 | H18 | 120.2° | 120.0° |
| C19 | C20 | C21 | 115.6° | 109.5° |
| C19 | C20 | H14 | 107.9° | 109.5° |
| C19 | C20 | H15 | 108.0° | 109.4° |
| C20 | C19 | H16 | 108.2° | 109.5° |
| C20 | C19 | H17 | 108.2° | 109.5° |
| C23 | C22 | C21 | 122.8° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | H1 | 119.9° | 120.0° |
| C23 | C22 | H4 | 118.6° | 120.0° |
| C22 | C21 | C20 | 124.7° | 120.0° |
| C22 | C21 | C27 | 116.6° | 120.0° |
| C21 | C22 | H4 | 118.6° | 120.0° |
| C23 | C24 | C25 | 117.5° | 120.0° |
| C24 | C23 | H1 | 119.9° | 120.0° |
| C23 | C24 | H7 | 121.3° | 120.0° |
| C20 | C21 | C27 | 118.7° | 120.0° |
| C21 | C20 | H14 | 107.9° | 109.5° |
| C21 | C20 | H15 | 107.9° | 109.4° |
| C21 | C27 | C25 | 120.7° | 119.9° |
| C21 | C27 | H8 | 119.6° | 120.0° |
| C24 | C25 | C27 | 122.4° | 120.0° |
| C24 | C25 | CL1 | 119.2° | 120.0° |
| C25 | C24 | H7 | 121.3° | 120.0° |
| C27 | C25 | CL1 | 118.4° | 120.0° |
| C25 | C27 | H8 | 119.7° | 120.1° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S10 | C9 | C8 | H10 | 180.0° | 180.0° |
| S10 | C9 | C8 | C5 | 175.9° | 179.9° |
| S10 | C9 | C8 | N15 | 0.5° | 0.0° |
| C9 | S10 | C11 | N15 | 1.7° | 0.0° |
| C9 | S10 | C11 | N12 | 178.7° | 180.0° |
| C8 | C9 | S10 | C11 | 1.2° | 0.0° |
| C9 | C8 | C5 | C4 | 116.4° | 71.5° |
| C9 | C8 | C5 | N15 | 174.5° | 179.9° |
| C9 | C8 | C5 | C6 | 63.9° | 108.5° |
| C9 | C8 | N15 | C11 | 0.9° | 0.0° |
| C9 | C8 | N15 | C14 | 179.1° | 179.6° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | C8 | 178.6° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.2° |
| C3 | C2 | C1 | C7 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.2° |
| C2 | C3 | C4 | H2 | 179.3° | 179.7° |
| C3 | C2 | C7 | H6 | 179.3° | 179.7° |
| C3 | C2 | C1 | H11 | 90.1° | 95.0° |
| C3 | C2 | C1 | H12 | 149.9° | 145.1° |
| C3 | C2 | C1 | H13 | 29.9° | 25.0° |
| S10 | C11 | N15 | C8 | 1.9° | 0.0° |
| S10 | C11 | N15 | N12 | 179.7° | 180.0° |
| S10 | C11 | N15 | C14 | 179.4° | 179.7° |
| S10 | C11 | N12 | C13 | 179.3° | 179.5° |
| C11 | S10 | C9 | H10 | 178.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.5° | 179.7° |
| C1 | C2 | C3 | H5 | 0.0° | 0.0° |
| C1 | C2 | C7 | H6 | 0.5° | 0.4° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C4 | C5 | C8 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.5° |
| C4 | C5 | C8 | N15 | 58.1° | 108.5° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.5° |
| C2 | C7 | C6 | H6 | 180.0° | 179.9° |
| C2 | C7 | C6 | H3 | 179.8° | 180.0° |
| C7 | C2 | C3 | H5 | 179.8° | 180.0° |
| C7 | C2 | C1 | H11 | 90.1° | 85.1° |
| C7 | C2 | C1 | H12 | 29.9° | 34.9° |
| C7 | C2 | C1 | H13 | 149.9° | 155.0° |
| C8 | C5 | C6 | C7 | 179.0° | 179.5° |
| C5 | C8 | N15 | C11 | 174.1° | 179.9° |
| C5 | C8 | N15 | C14 | 4.1° | 0.5° |
| C8 | C5 | C4 | H2 | 1.4° | 0.0° |
| C8 | C5 | C6 | H3 | 1.0° | 0.1° |
| C5 | C8 | C9 | H10 | 4.1° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.5° |
| C6 | C5 | C8 | N15 | 121.6° | 71.4° |
| C6 | C5 | C4 | H2 | 178.9° | 180.0° |
| C5 | C6 | C7 | H6 | 179.8° | 179.4° |
| C8 | N15 | C11 | C14 | 178.7° | 179.7° |
| C8 | N15 | C11 | N12 | 178.5° | 180.0° |
| C8 | N15 | C14 | C13 | 178.2° | 179.6° |
| C8 | N15 | C14 | C16 | 3.7° | 0.4° |
| N15 | C8 | C9 | H10 | 179.5° | 180.0° |
| N15 | C11 | N12 | C13 | 0.3° | 0.5° |
| C11 | N15 | C14 | C13 | 0.1° | 0.0° |
| C11 | N15 | C14 | C16 | 178.0° | 180.0° |
| N12 | C11 | N15 | C14 | 0.2° | 0.3° |
| C11 | N12 | C13 | C14 | 0.3° | 0.5° |
| C11 | N12 | C13 | H9 | 179.7° | 179.9° |
| N15 | C14 | C13 | N12 | 0.1° | 0.3° |
| N15 | C14 | C13 | C16 | 178.1° | 180.0° |
| N15 | C14 | C16 | O17 | 19.8° | 5.5° |
| N15 | C14 | C16 | N18 | 166.4° | 174.5° |
| N15 | C14 | C13 | H9 | 179.9° | 180.0° |
| N12 | C13 | C14 | H9 | 180.0° | 179.7° |
| N12 | C13 | C14 | C16 | 178.2° | 179.7° |
| C13 | C14 | C16 | O17 | 157.9° | 174.5° |
| C13 | C14 | C16 | N18 | 15.9° | 5.5° |
| C14 | C16 | O17 | N18 | 173.0° | 180.0° |
| C14 | C16 | N18 | C19 | 156.9° | 175.2° |
| C16 | C14 | C13 | H9 | 1.8° | 0.0° |
| C14 | C16 | N18 | H18 | 23.1° | 4.8° |
| O17 | C16 | N18 | C19 | 16.9° | 4.8° |
| O17 | C16 | N18 | H18 | 163.1° | 175.2° |
| C16 | N18 | C19 | H18 | 180.0° | 180.0° |
| C16 | N18 | C19 | C20 | 106.3° | 175.2° |
| C16 | N18 | C19 | H16 | 14.4° | 64.8° |
| C16 | N18 | C19 | H17 | 132.9° | 55.2° |
| N18 | C19 | C20 | H16 | 120.7° | 120.0° |
| N18 | C19 | C20 | H17 | 120.7° | 120.1° |
| N18 | C19 | C20 | C21 | 56.1° | 175.4° |
| N18 | C19 | C20 | H14 | 177.0° | 64.6° |
| N18 | C19 | C20 | H15 | 64.8° | 55.5° |
| N18 | C19 | H16 | H17 | 117.8° | 120.0° |
| C19 | C20 | C21 | C22 | 21.8° | 90.0° |
| C19 | C20 | C21 | H14 | 120.9° | 120.0° |
| C19 | C20 | C21 | H15 | 120.9° | 120.0° |
| C19 | C20 | C21 | C27 | 158.9° | 90.0° |
| C19 | C20 | H14 | H15 | 117.3° | 120.0° |
| C20 | C19 | H16 | H17 | 117.8° | 120.0° |
| C20 | C19 | N18 | H18 | 73.6° | 4.8° |
| C23 | C22 | C21 | H4 | 180.0° | 179.9° |
| C22 | C23 | C24 | H1 | 180.0° | 179.6° |
| C23 | C22 | C21 | C20 | 179.7° | 180.0° |
| C23 | C22 | C21 | C27 | 0.3° | 0.1° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C22 | C23 | C24 | H7 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C20 | C27 | 179.3° | 180.0° |
| C22 | C21 | C27 | C25 | 0.3° | 0.3° |
| C21 | C22 | C23 | H1 | 179.8° | 179.7° |
| C22 | C21 | C27 | H8 | 179.6° | 179.8° |
| C22 | C21 | C20 | H14 | 99.1° | 150.0° |
| C22 | C21 | C20 | H15 | 142.7° | 30.0° |
| C23 | C24 | C25 | H7 | 180.0° | 180.0° |
| C23 | C24 | C25 | C27 | 0.0° | 0.5° |
| C23 | C24 | C25 | CL1 | 179.7° | 180.0° |
| C24 | C23 | C22 | H4 | 179.9° | 180.0° |
| C20 | C21 | C27 | C25 | 179.7° | 179.8° |
| C20 | C21 | C22 | H4 | 0.4° | 0.0° |
| C20 | C21 | C27 | H8 | 0.3° | 0.2° |
| C21 | C20 | H14 | H15 | 117.2° | 120.0° |
| C21 | C20 | C19 | H16 | 64.7° | 55.4° |
| C21 | C20 | C19 | H17 | 176.8° | 64.5° |
| C21 | C27 | C25 | C24 | 0.2° | 0.5° |
| C21 | C27 | C25 | H8 | 180.0° | 179.6° |
| C21 | C27 | C25 | CL1 | 179.9° | 180.0° |
| C27 | C21 | C22 | H4 | 179.7° | 180.0° |
| C27 | C21 | C20 | H14 | 80.2° | 30.0° |
| C27 | C21 | C20 | H15 | 38.0° | 150.0° |
| C24 | C25 | C27 | CL1 | 179.7° | 179.5° |
| C25 | C24 | C23 | H1 | 180.0° | 179.9° |
| C24 | C25 | C27 | H8 | 179.8° | 179.9° |
| C27 | C25 | C24 | H7 | 180.0° | 179.5° |
| CL1 | C25 | C24 | H7 | 0.3° | 0.0° |
| CL1 | C25 | C27 | H8 | 0.1° | 0.5° |
| H1 | C23 | C22 | H4 | 0.2° | 0.4° |
| H1 | C23 | C24 | H7 | 0.0° | 0.1° |
| H2 | C4 | C3 | H5 | 0.7° | 0.3° |
| H3 | C6 | C7 | H6 | 0.2° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C20 | C19 | H16 | 56.2° | 175.4° |
| H14 | C20 | C19 | H17 | 62.3° | 55.5° |
| H15 | C20 | C19 | H16 | 174.5° | 64.5° |
| H15 | C20 | C19 | H17 | 55.9° | 175.5° |
| H16 | C19 | N18 | H18 | 165.6° | 115.2° |
| H17 | C19 | N18 | H18 | 47.1° | 124.9° |
