PKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL22 | C21 | sing | 1.74Å | 1.76Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.43Å | Aromatic |
| C24 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | N17 | sing | 1.35Å | 1.45Å | Aromatic |
| N17 | C16 | doub | 1.29Å | 1.40Å | Aromatic |
| S25 | C16 | sing | 1.76Å | 1.66Å | Aromatic |
| C16 | O15 | sing | 1.35Å | 1.44Å | |
| O15 | C14 | sing | 1.36Å | 1.41Å | |
| C26 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| O06 | C05 | sing | 1.35Å | 1.39Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C07 | sing | 1.48Å | 1.55Å | |
| C05 | C07 | doub | 1.36Å | 1.51Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.41Å | 1.51Å | |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C08 | O09 | doub | 1.21Å | 1.22Å | |
| C08 | C10 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.59Å | |
| C02 | C10 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.62Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| O06 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL22 | C21 | C20 | 118.6° | 120.0° |
| CL22 | C21 | C23 | 120.0° | 120.0° |
| C20 | C21 | C23 | 121.5° | 119.9° |
| C21 | C20 | C19 | 119.6° | 120.6° |
| C21 | C20 | H4 | 120.2° | 119.7° |
| C21 | C23 | C24 | 118.7° | 120.2° |
| C21 | C23 | H16 | 120.6° | 119.9° |
| C20 | C19 | C18 | 119.2° | 120.5° |
| C19 | C20 | H4 | 120.2° | 119.7° |
| C20 | C19 | H15 | 120.4° | 119.7° |
| C23 | C24 | C18 | 119.5° | 120.4° |
| C23 | C24 | S25 | 134.5° | 131.2° |
| C24 | C23 | H16 | 120.7° | 119.9° |
| C19 | C18 | C24 | 121.5° | 118.4° |
| C19 | C18 | N17 | 122.6° | 128.7° |
| C18 | C19 | H15 | 120.4° | 119.8° |
| C18 | C24 | S25 | 106.0° | 108.4° |
| C24 | C18 | N17 | 115.9° | 112.8° |
| C24 | S25 | C16 | 98.4° | 90.4° |
| C18 | N17 | C16 | 110.5° | 117.9° |
| N17 | C16 | S25 | 109.2° | 110.4° |
| N17 | C16 | O15 | 127.2° | 124.8° |
| S25 | C16 | O15 | 123.6° | 124.8° |
| C16 | O15 | C14 | 116.5° | 118.0° |
| O15 | C14 | C26 | 123.4° | 119.9° |
| O15 | C14 | C13 | 116.7° | 119.9° |
| C14 | C26 | C27 | 120.3° | 120.1° |
| C26 | C14 | C13 | 119.8° | 120.1° |
| C14 | C26 | H5 | 119.8° | 120.0° |
| C26 | C27 | C11 | 119.0° | 119.9° |
| C27 | C26 | H5 | 119.8° | 120.0° |
| C26 | C27 | H17 | 120.5° | 120.0° |
| O06 | C05 | C07 | 119.9° | 119.5° |
| O06 | C05 | C04 | 120.7° | 119.5° |
| C05 | O06 | H18 | 109.5° | 117.0° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | H3 | 120.2° | 120.0° |
| C27 | C11 | C12 | 120.5° | 119.8° |
| C27 | C11 | C07 | 120.2° | 120.0° |
| C11 | C27 | H17 | 120.5° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C12 | C13 | H3 | 120.1° | 120.0° |
| C13 | C12 | H14 | 119.7° | 120.0° |
| C12 | C11 | C07 | 119.2° | 120.1° |
| C11 | C12 | H14 | 119.7° | 120.0° |
| C11 | C07 | C05 | 124.1° | 119.3° |
| C11 | C07 | C08 | 116.0° | 119.2° |
| C07 | C05 | C04 | 119.4° | 121.1° |
| C05 | C07 | C08 | 119.8° | 121.5° |
| C05 | C04 | C02 | 113.4° | 109.5° |
| C05 | C04 | H12 | 108.5° | 109.5° |
| C05 | C04 | H13 | 108.5° | 109.5° |
| C07 | C08 | O09 | 121.4° | 119.8° |
| C07 | C08 | C10 | 118.3° | 120.3° |
| C04 | C02 | C03 | 109.4° | 109.6° |
| C04 | C02 | C10 | 114.3° | 108.9° |
| C04 | C02 | C01 | 109.8° | 109.7° |
| C02 | C04 | H12 | 108.5° | 109.5° |
| C02 | C04 | H13 | 108.5° | 109.5° |
| O09 | C08 | C10 | 120.3° | 119.8° |
| C08 | C10 | C02 | 109.3° | 109.1° |
| C08 | C10 | H1 | 109.5° | 109.5° |
| C08 | C10 | H2 | 109.5° | 109.6° |
| C03 | C02 | C10 | 107.7° | 109.5° |
| C03 | C02 | C01 | 108.1° | 109.6° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.4° |
| C02 | C03 | H11 | 109.4° | 109.5° |
| C10 | C02 | C01 | 107.4° | 109.5° |
| C02 | C10 | H1 | 109.5° | 109.5° |
| C02 | C10 | H2 | 109.5° | 109.6° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.6° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H9 | C03 | H10 | 109.4° | 109.5° |
| H9 | C03 | H11 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL22 | C21 | C20 | C23 | 179.4° | 180.0° |
| CL22 | C21 | C20 | C19 | 179.4° | 180.0° |
| CL22 | C21 | C23 | C24 | 179.5° | 180.0° |
| CL22 | C21 | C20 | H4 | 0.7° | 0.3° |
| CL22 | C21 | C23 | H16 | 0.5° | 0.1° |
| C21 | C20 | C19 | H4 | 180.0° | 179.8° |
| C20 | C21 | C23 | C24 | 1.1° | 0.0° |
| C21 | C20 | C19 | C18 | 0.8° | 0.2° |
| C21 | C20 | C19 | H15 | 179.2° | 179.8° |
| C20 | C21 | C23 | H16 | 178.9° | 179.9° |
| C23 | C21 | C20 | C19 | 1.2° | 0.0° |
| C21 | C23 | C24 | H16 | 180.0° | 179.9° |
| C21 | C23 | C24 | C18 | 0.6° | 0.3° |
| C21 | C23 | C24 | S25 | 179.7° | 179.6° |
| C23 | C21 | C20 | H4 | 178.8° | 179.7° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C24 | 0.3° | 0.5° |
| C20 | C19 | C18 | N17 | 179.8° | 179.5° |
| C23 | C24 | C18 | C19 | 0.2° | 0.5° |
| C23 | C24 | C18 | S25 | 179.8° | 179.5° |
| C23 | C24 | C18 | N17 | 179.9° | 179.5° |
| C23 | C24 | S25 | C16 | 180.0° | 179.4° |
| C19 | C18 | C24 | N17 | 179.9° | 180.0° |
| C19 | C18 | C24 | S25 | 180.0° | 180.0° |
| C19 | C18 | N17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H4 | 179.2° | 180.0° |
| C24 | C18 | N17 | C16 | 0.1° | 0.0° |
| C18 | C24 | S25 | C16 | 0.2° | 0.0° |
| C24 | C18 | C19 | H15 | 179.7° | 179.5° |
| C18 | C24 | C23 | H16 | 179.5° | 179.7° |
| S25 | C24 | C18 | N17 | 0.1° | 0.0° |
| C24 | S25 | C16 | N17 | 0.3° | 0.0° |
| C24 | S25 | C16 | O15 | 179.9° | 180.0° |
| S25 | C24 | C23 | H16 | 0.3° | 0.3° |
| C18 | N17 | C16 | S25 | 0.3° | 0.0° |
| C18 | N17 | C16 | O15 | 179.9° | 180.0° |
| N17 | C18 | C19 | H15 | 0.2° | 0.5° |
| N17 | C16 | S25 | O15 | 179.6° | 179.9° |
| N17 | C16 | O15 | C14 | 3.0° | 174.0° |
| S25 | C16 | O15 | C14 | 177.5° | 6.1° |
| C16 | O15 | C14 | C26 | 42.9° | 70.1° |
| C16 | O15 | C14 | C13 | 139.2° | 109.9° |
| O15 | C14 | C26 | C13 | 177.9° | 180.0° |
| O15 | C14 | C26 | C27 | 178.8° | 180.0° |
| O15 | C14 | C13 | C12 | 179.0° | 180.0° |
| O15 | C14 | C13 | H3 | 1.0° | 0.3° |
| O15 | C14 | C26 | H5 | 1.1° | 0.0° |
| C14 | C26 | C27 | H5 | 180.0° | 180.0° |
| C14 | C26 | C27 | C11 | 0.2° | 0.2° |
| C26 | C14 | C13 | C12 | 0.9° | 0.0° |
| C26 | C14 | C13 | H3 | 179.1° | 179.7° |
| C14 | C26 | C27 | H17 | 179.8° | 180.0° |
| C27 | C26 | C14 | C13 | 0.9° | 0.0° |
| C26 | C27 | C11 | H17 | 180.0° | 179.8° |
| C26 | C27 | C11 | C12 | 1.3° | 0.5° |
| C26 | C27 | C11 | C07 | 177.6° | 180.0° |
| O06 | C05 | C07 | C11 | 2.0° | 0.3° |
| O06 | C05 | C07 | C04 | 180.0° | 180.0° |
| O06 | C05 | C07 | C08 | 178.5° | 179.8° |
| O06 | C05 | C04 | C02 | 164.8° | 150.1° |
| O06 | C05 | C04 | H12 | 44.2° | 30.1° |
| O06 | C05 | C04 | H13 | 74.7° | 89.8° |
| C14 | C13 | C12 | H3 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C13 | C14 | C26 | H5 | 179.1° | 180.0° |
| C14 | C13 | C12 | H14 | 179.9° | 179.8° |
| C27 | C11 | C12 | C13 | 1.3° | 0.5° |
| C27 | C11 | C12 | C07 | 176.3° | 179.6° |
| C27 | C11 | C07 | C05 | 62.3° | 64.6° |
| C27 | C11 | C07 | C08 | 114.3° | 115.5° |
| C11 | C27 | C26 | H5 | 179.8° | 179.7° |
| C27 | C11 | C12 | H14 | 178.7° | 179.5° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C07 | 177.6° | 179.9° |
| C12 | C11 | C07 | C05 | 121.3° | 115.0° |
| C12 | C11 | C07 | C08 | 62.0° | 65.0° |
| C11 | C12 | C13 | H3 | 179.8° | 179.9° |
| C12 | C11 | C27 | H17 | 178.7° | 179.8° |
| C11 | C07 | C05 | C08 | 176.5° | 180.0° |
| C11 | C07 | C05 | C04 | 178.0° | 179.7° |
| C11 | C07 | C08 | O09 | 14.6° | 0.2° |
| C11 | C07 | C08 | C10 | 164.5° | 179.8° |
| C07 | C11 | C12 | H14 | 2.4° | 0.0° |
| C07 | C11 | C27 | H17 | 2.4° | 0.2° |
| C07 | C05 | C04 | C02 | 15.2° | 29.9° |
| C05 | C07 | C08 | O09 | 168.6° | 179.7° |
| C05 | C07 | C08 | C10 | 12.3° | 0.3° |
| C07 | C05 | C04 | H12 | 135.8° | 149.9° |
| C07 | C05 | C04 | H13 | 105.3° | 90.2° |
| C07 | C05 | O06 | H18 | 180.0° | 0.0° |
| C04 | C05 | C07 | C08 | 1.5° | 0.2° |
| C05 | C04 | C02 | H12 | 120.6° | 120.0° |
| C05 | C04 | C02 | H13 | 120.6° | 120.0° |
| C05 | C04 | C02 | C03 | 74.1° | 177.7° |
| C05 | C04 | C02 | C10 | 46.6° | 57.9° |
| C05 | C04 | C02 | C01 | 167.5° | 62.0° |
| C05 | C04 | H12 | H13 | 118.3° | 119.9° |
| C04 | C05 | O06 | H18 | 0.0° | 180.0° |
| C07 | C08 | O09 | C10 | 179.2° | 180.0° |
| C07 | C08 | C10 | C02 | 41.2° | 28.8° |
| C07 | C08 | C10 | H1 | 78.8° | 91.0° |
| C07 | C08 | C10 | H2 | 161.1° | 148.8° |
| C04 | C02 | C10 | C08 | 59.1° | 57.2° |
| C04 | C02 | C03 | C10 | 124.8° | 119.4° |
| C04 | C02 | C03 | C01 | 119.5° | 120.4° |
| C04 | C02 | C10 | C01 | 122.1° | 120.0° |
| C04 | C02 | C10 | H1 | 60.9° | 62.7° |
| C04 | C02 | C10 | H2 | 179.0° | 177.1° |
| C04 | C02 | C01 | H6 | 180.0° | 60.2° |
| C04 | C02 | C01 | H7 | 60.0° | 59.7° |
| C04 | C02 | C01 | H8 | 60.0° | 179.7° |
| C04 | C02 | C03 | H9 | 180.0° | 59.4° |
| C04 | C02 | C03 | H10 | 60.0° | 60.6° |
| C04 | C02 | C03 | H11 | 60.0° | 179.4° |
| C02 | C04 | H12 | H13 | 118.2° | 120.0° |
| O09 | C08 | C10 | C02 | 139.6° | 151.2° |
| O09 | C08 | C10 | H1 | 100.4° | 89.0° |
| O09 | C08 | C10 | H2 | 19.7° | 31.2° |
| C08 | C10 | C02 | C03 | 62.7° | 177.0° |
| C08 | C10 | C02 | H1 | 120.0° | 119.9° |
| C08 | C10 | C02 | H2 | 120.0° | 119.9° |
| C08 | C10 | C02 | C01 | 178.8° | 62.8° |
| C08 | C10 | H1 | H2 | 120.1° | 120.2° |
| C03 | C02 | C10 | C01 | 116.2° | 120.2° |
| C03 | C02 | C10 | H1 | 177.4° | 57.1° |
| C03 | C02 | C10 | H2 | 57.3° | 63.1° |
| C03 | C02 | C01 | H6 | 60.8° | 60.1° |
| C03 | C02 | C01 | H7 | 59.2° | 180.0° |
| C03 | C02 | C01 | H8 | 179.2° | 60.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.0° |
| C03 | C02 | C04 | H12 | 46.4° | 62.3° |
| C03 | C02 | C04 | H13 | 165.3° | 57.6° |
| C02 | C10 | H1 | H2 | 120.1° | 120.2° |
| C10 | C02 | C01 | H6 | 55.1° | 179.8° |
| C10 | C02 | C01 | H7 | 175.1° | 59.9° |
| C10 | C02 | C01 | H8 | 64.9° | 60.2° |
| C10 | C02 | C03 | H9 | 55.2° | 60.0° |
| C10 | C02 | C03 | H10 | 64.7° | 180.0° |
| C10 | C02 | C03 | H11 | 175.2° | 60.0° |
| C10 | C02 | C04 | H12 | 167.2° | 177.9° |
| C10 | C02 | C04 | H13 | 73.9° | 62.2° |
| C01 | C02 | C10 | H1 | 61.2° | 177.3° |
| C01 | C02 | C10 | H2 | 58.9° | 57.1° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C02 | C01 | H6 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 60.5° | 179.8° |
| C01 | C02 | C03 | H10 | 179.5° | 59.8° |
| C01 | C02 | C03 | H11 | 59.5° | 60.2° |
| C01 | C02 | C04 | H12 | 72.0° | 58.0° |
| C01 | C02 | C04 | H13 | 46.9° | 178.0° |
| H3 | C13 | C12 | H14 | 0.1° | 0.1° |
| H4 | C20 | C19 | H15 | 0.8° | 0.0° |
| H5 | C26 | C27 | H17 | 0.2° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H9 | C03 | H10 | H11 | 120.0° | 120.0° |
