KPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C20 | C24 | sing | 1.51Å | 1.50Å | |
| C12 | S8 | sing | 1.81Å | 1.77Å | |
| C24 | O27 | doub | 1.21Å | 1.25Å | |
| C24 | O26 | sing | 1.34Å | 1.26Å | |
| N7 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| S8 | C3 | sing | 1.76Å | 1.75Å | |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| C15 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.50Å | |
| C14 | C9 | doub | 1.32Å | 1.40Å | Aromatic |
| C14 | S19 | sing | 1.75Å | 1.74Å | Aromatic |
| C9 | C13 | sing | 1.45Å | 1.52Å | Aromatic |
| S19 | C17 | sing | 1.76Å | 1.67Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.50Å | Aromatic |
| C13 | C17 | doub | 1.40Å | 1.48Å | Aromatic |
| C23 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| O26 | H1 | sing | 0.97Å | 0.95Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C16 | C12 | 113.5° | 109.5° |
| C16 | C20 | C24 | 109.6° | 109.5° |
| C16 | C20 | H2 | 109.4° | 109.5° |
| C16 | C20 | H3 | 109.4° | 109.5° |
| C20 | C16 | H4 | 108.5° | 109.5° |
| C20 | C16 | H5 | 108.4° | 109.5° |
| C16 | C12 | S8 | 112.2° | 109.5° |
| C12 | C16 | H4 | 108.4° | 109.5° |
| C12 | C16 | H5 | 108.5° | 109.5° |
| C16 | C12 | H6 | 108.8° | 109.4° |
| C16 | C12 | H7 | 108.8° | 109.5° |
| C20 | C24 | O27 | 113.7° | 120.0° |
| C20 | C24 | O26 | 119.7° | 120.0° |
| C24 | C20 | H2 | 109.4° | 109.4° |
| C24 | C20 | H3 | 109.4° | 109.5° |
| C12 | S8 | C3 | 112.9° | 100.0° |
| S8 | C12 | H6 | 108.8° | 109.5° |
| S8 | C12 | H7 | 108.8° | 109.5° |
| O27 | C24 | O26 | 126.6° | 119.9° |
| C24 | O26 | H1 | 109.5° | 117.0° |
| C3 | N7 | C5 | 104.9° | 109.6° |
| N7 | C3 | S8 | 121.4° | 125.1° |
| N7 | C3 | N1 | 116.5° | 109.9° |
| N7 | C5 | C10 | 132.9° | 133.4° |
| N7 | C5 | C2 | 106.4° | 107.1° |
| S8 | C3 | N1 | 122.1° | 125.1° |
| C5 | C10 | C15 | 119.0° | 119.8° |
| C10 | C5 | C2 | 120.7° | 119.5° |
| C5 | C10 | H8 | 120.5° | 120.1° |
| C10 | C15 | C11 | 120.8° | 120.5° |
| C15 | C10 | H8 | 120.5° | 120.1° |
| C10 | C15 | H9 | 119.6° | 119.8° |
| C3 | N1 | C2 | 104.6° | 107.3° |
| C3 | N1 | C4 | 127.3° | 126.4° |
| C5 | C2 | N1 | 107.5° | 106.1° |
| C5 | C2 | C6 | 118.3° | 120.0° |
| C15 | C11 | C6 | 121.9° | 120.4° |
| C11 | C15 | H9 | 119.6° | 119.7° |
| C15 | C11 | H10 | 119.0° | 119.8° |
| C2 | N1 | C4 | 128.1° | 126.4° |
| N1 | C2 | C6 | 134.2° | 133.9° |
| N1 | C4 | C9 | 112.1° | 109.5° |
| N1 | C4 | H12 | 108.8° | 109.5° |
| N1 | C4 | H13 | 108.8° | 109.4° |
| C2 | C6 | C11 | 119.3° | 119.8° |
| C2 | C6 | H11 | 120.3° | 120.1° |
| C6 | C11 | H10 | 119.1° | 119.7° |
| C11 | C6 | H11 | 120.3° | 120.1° |
| C4 | C9 | C14 | 122.7° | 122.6° |
| C4 | C9 | C13 | 123.5° | 122.6° |
| C9 | C4 | H12 | 108.8° | 109.4° |
| C9 | C4 | H13 | 108.8° | 109.5° |
| C9 | C14 | S19 | 109.4° | 111.4° |
| C14 | C9 | C13 | 113.8° | 114.9° |
| C9 | C14 | H14 | 125.3° | 124.3° |
| C14 | S19 | C17 | 96.9° | 92.2° |
| S19 | C14 | H14 | 125.3° | 124.3° |
| C9 | C13 | C18 | 135.5° | 129.3° |
| C9 | C13 | C17 | 108.3° | 111.8° |
| S19 | C17 | C13 | 111.6° | 109.7° |
| S19 | C17 | C21 | 125.2° | 130.6° |
| C18 | C13 | C17 | 116.1° | 118.8° |
| C13 | C18 | C23 | 123.0° | 119.8° |
| C13 | C18 | C22 | 117.1° | 120.5° |
| C13 | C17 | C21 | 123.2° | 119.7° |
| C23 | C18 | C22 | 119.9° | 119.7° |
| C18 | C23 | H18 | 109.5° | 109.5° |
| C18 | C23 | H19 | 109.5° | 109.5° |
| C18 | C23 | H20 | 109.5° | 109.5° |
| C18 | C22 | C25 | 123.6° | 120.5° |
| C18 | C22 | H17 | 118.2° | 119.7° |
| C17 | C21 | C25 | 118.4° | 120.2° |
| C17 | C21 | H15 | 120.8° | 119.8° |
| C22 | C25 | C21 | 121.5° | 120.2° |
| C22 | C25 | H16 | 119.3° | 119.9° |
| C25 | C22 | H17 | 118.2° | 119.7° |
| C25 | C21 | H15 | 120.8° | 120.0° |
| C21 | C25 | H16 | 119.3° | 119.9° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H12 | C4 | H13 | 109.4° | 109.4° |
| H18 | C23 | H19 | 109.4° | 109.4° |
| H18 | C23 | H20 | 109.4° | 109.4° |
| H19 | C23 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C16 | C12 | H4 | 120.6° | 120.0° |
| C20 | C16 | C12 | H5 | 120.6° | 120.0° |
| C16 | C20 | C24 | H2 | 120.0° | 120.0° |
| C16 | C20 | C24 | H3 | 120.0° | 120.0° |
| C20 | C16 | C12 | S8 | 79.7° | 180.0° |
| C16 | C20 | C24 | O27 | 68.2° | 0.0° |
| C16 | C20 | C24 | O26 | 110.8° | 179.8° |
| C16 | C20 | H2 | H3 | 119.9° | 120.0° |
| C20 | C16 | H4 | H5 | 118.1° | 120.0° |
| C20 | C16 | C12 | H6 | 40.7° | 60.0° |
| C20 | C16 | C12 | H7 | 159.9° | 60.0° |
| C12 | C16 | C20 | C24 | 75.0° | 180.0° |
| C16 | C12 | S8 | H6 | 120.4° | 119.9° |
| C16 | C12 | S8 | H7 | 120.4° | 120.0° |
| C16 | C12 | S8 | C3 | 35.2° | 180.0° |
| C12 | C16 | C20 | H2 | 165.0° | 60.1° |
| C12 | C16 | C20 | H3 | 45.0° | 59.9° |
| C12 | C16 | H4 | H5 | 118.2° | 120.0° |
| C16 | C12 | H6 | H7 | 118.8° | 120.0° |
| C20 | C24 | O27 | O26 | 178.9° | 179.8° |
| C20 | C24 | O26 | H1 | 178.9° | 179.7° |
| C24 | C20 | H2 | H3 | 119.9° | 120.0° |
| C24 | C20 | C16 | H4 | 164.4° | 60.0° |
| C24 | C20 | C16 | H5 | 45.6° | 60.0° |
| C12 | S8 | C3 | N7 | 40.9° | 0.3° |
| C12 | S8 | C3 | N1 | 139.9° | 180.0° |
| S8 | C12 | C16 | H4 | 159.7° | 60.0° |
| S8 | C12 | C16 | H5 | 40.9° | 60.0° |
| S8 | C12 | H6 | H7 | 118.8° | 120.0° |
| O27 | C24 | O26 | H1 | 0.0° | 0.1° |
| O27 | C24 | C20 | H2 | 51.8° | 120.0° |
| O27 | C24 | C20 | H3 | 171.8° | 120.0° |
| O26 | C24 | C20 | H2 | 129.2° | 60.2° |
| O26 | C24 | C20 | H3 | 9.2° | 59.8° |
| N7 | C3 | S8 | N1 | 179.2° | 179.7° |
| C3 | N7 | C5 | C10 | 179.3° | 179.9° |
| C3 | N7 | C5 | C2 | 0.3° | 0.0° |
| N7 | C3 | N1 | C2 | 0.0° | 0.4° |
| N7 | C3 | N1 | C4 | 178.7° | 179.8° |
| C5 | N7 | C3 | S8 | 179.0° | 180.0° |
| N7 | C5 | C10 | C2 | 178.9° | 180.0° |
| N7 | C5 | C10 | C15 | 178.8° | 180.0° |
| C5 | N7 | C3 | N1 | 0.2° | 0.2° |
| N7 | C5 | C2 | N1 | 0.3° | 0.2° |
| N7 | C5 | C2 | C6 | 179.4° | 180.0° |
| N7 | C5 | C10 | H8 | 1.2° | 0.0° |
| S8 | C3 | N1 | C2 | 179.2° | 179.9° |
| S8 | C3 | N1 | C4 | 2.1° | 0.0° |
| C3 | S8 | C12 | H6 | 155.7° | 60.0° |
| C3 | S8 | C12 | H7 | 85.2° | 60.0° |
| C5 | C10 | C15 | H8 | 180.0° | 180.0° |
| C5 | C10 | C15 | C11 | 0.3° | 0.0° |
| C10 | C5 | C2 | N1 | 179.5° | 179.7° |
| C10 | C5 | C2 | C6 | 0.2° | 0.0° |
| C5 | C10 | C15 | H9 | 179.7° | 179.9° |
| C15 | C10 | C5 | C2 | 0.1° | 0.0° |
| C10 | C15 | C11 | H9 | 180.0° | 179.9° |
| C10 | C15 | C11 | C6 | 0.2° | 0.1° |
| C10 | C15 | C11 | H10 | 179.8° | 180.0° |
| C3 | N1 | C2 | C5 | 0.2° | 0.4° |
| C3 | N1 | C2 | C4 | 178.7° | 179.9° |
| C3 | N1 | C2 | C6 | 179.4° | 179.9° |
| C3 | N1 | C4 | C9 | 89.7° | 92.5° |
| C3 | N1 | C4 | H12 | 149.9° | 147.5° |
| C3 | N1 | C4 | H13 | 30.7° | 27.5° |
| C5 | C2 | N1 | C6 | 179.6° | 179.7° |
| C5 | C2 | N1 | C4 | 178.9° | 179.8° |
| C5 | C2 | C6 | C11 | 0.3° | 0.0° |
| C2 | C5 | C10 | H8 | 179.9° | 180.0° |
| C5 | C2 | C6 | H11 | 179.7° | 179.9° |
| C15 | C11 | C6 | C2 | 0.1° | 0.0° |
| C15 | C11 | C6 | H10 | 180.0° | 180.0° |
| C11 | C15 | C10 | H8 | 179.7° | 180.0° |
| C15 | C11 | C6 | H11 | 179.9° | 180.0° |
| N1 | C2 | C6 | C11 | 179.3° | 179.7° |
| C2 | N1 | C4 | C9 | 91.9° | 87.3° |
| N1 | C2 | C6 | H11 | 0.7° | 0.4° |
| C2 | N1 | C4 | H12 | 28.5° | 32.7° |
| C2 | N1 | C4 | H13 | 147.7° | 152.6° |
| C4 | N1 | C2 | C6 | 0.7° | 0.0° |
| N1 | C4 | C9 | H12 | 120.4° | 120.0° |
| N1 | C4 | C9 | H13 | 120.4° | 120.0° |
| N1 | C4 | C9 | C14 | 8.7° | 6.3° |
| N1 | C4 | C9 | C13 | 170.1° | 173.5° |
| N1 | C4 | H12 | H13 | 118.8° | 120.0° |
| C2 | C6 | C11 | H11 | 180.0° | 179.9° |
| C2 | C6 | C11 | H10 | 179.9° | 180.0° |
| C6 | C11 | C15 | H9 | 179.8° | 180.0° |
| C4 | C9 | C14 | C13 | 179.0° | 179.8° |
| C4 | C9 | C14 | S19 | 179.9° | 180.0° |
| C4 | C9 | C13 | C18 | 0.5° | 0.6° |
| C4 | C9 | C13 | C17 | 179.6° | 179.8° |
| C9 | C4 | H12 | H13 | 118.8° | 120.1° |
| C4 | C9 | C14 | H14 | 0.1° | 0.1° |
| C9 | C14 | S19 | H14 | 180.0° | 179.9° |
| C9 | C14 | S19 | C17 | 0.7° | 0.0° |
| C14 | C9 | C13 | C18 | 179.5° | 179.6° |
| C14 | C9 | C13 | C17 | 0.7° | 0.4° |
| C14 | C9 | C4 | H12 | 129.2° | 126.3° |
| C14 | C9 | C4 | H13 | 111.7° | 113.8° |
| S19 | C14 | C9 | C13 | 0.9° | 0.2° |
| C14 | S19 | C17 | C13 | 0.3° | 0.2° |
| C14 | S19 | C17 | C21 | 179.4° | 180.0° |
| C9 | C13 | C17 | S19 | 0.1° | 0.4° |
| C9 | C13 | C18 | C17 | 179.8° | 179.1° |
| C9 | C13 | C18 | C23 | 0.3° | 0.6° |
| C9 | C13 | C18 | C22 | 179.7° | 179.7° |
| C9 | C13 | C17 | C21 | 179.0° | 179.9° |
| C13 | C9 | C4 | H12 | 49.7° | 53.5° |
| C13 | C9 | C4 | H13 | 69.5° | 66.5° |
| C13 | C9 | C14 | H14 | 179.1° | 179.9° |
| S19 | C17 | C13 | C18 | 180.0° | 179.7° |
| S19 | C17 | C13 | C21 | 179.2° | 179.7° |
| S19 | C17 | C21 | C25 | 179.7° | 180.0° |
| C17 | S19 | C14 | H14 | 179.3° | 179.9° |
| S19 | C17 | C21 | H15 | 0.3° | 0.1° |
| C13 | C18 | C23 | C22 | 180.0° | 179.7° |
| C18 | C13 | C17 | C21 | 0.9° | 0.6° |
| C13 | C18 | C22 | C25 | 0.3° | 0.3° |
| C13 | C18 | C22 | H17 | 179.7° | 179.7° |
| C13 | C18 | C23 | H18 | 90.0° | 84.5° |
| C13 | C18 | C23 | H19 | 150.0° | 35.4° |
| C13 | C18 | C23 | H20 | 30.0° | 155.5° |
| C17 | C13 | C18 | C23 | 179.9° | 179.7° |
| C17 | C13 | C18 | C22 | 0.1° | 0.6° |
| C13 | C17 | C21 | C25 | 1.2° | 0.3° |
| C13 | C17 | C21 | H15 | 178.7° | 179.7° |
| C23 | C18 | C22 | C25 | 179.8° | 180.0° |
| C23 | C18 | C22 | H17 | 0.2° | 0.0° |
| C18 | C23 | H18 | H19 | 120.0° | 120.0° |
| C18 | C23 | H18 | H20 | 120.0° | 120.1° |
| C18 | C23 | H19 | H20 | 120.0° | 120.1° |
| C18 | C22 | C25 | H17 | 180.0° | 179.9° |
| C18 | C22 | C25 | C21 | 0.1° | 0.0° |
| C18 | C22 | C25 | H16 | 179.9° | 179.9° |
| C22 | C18 | C23 | H18 | 90.0° | 95.1° |
| C22 | C18 | C23 | H19 | 30.0° | 144.9° |
| C22 | C18 | C23 | H20 | 150.0° | 24.9° |
| C17 | C21 | C25 | C22 | 0.8° | 0.0° |
| C17 | C21 | C25 | H15 | 180.0° | 180.0° |
| C17 | C21 | C25 | H16 | 179.2° | 179.9° |
| C22 | C25 | C21 | H16 | 180.0° | 180.0° |
| C22 | C25 | C21 | H15 | 179.1° | 180.0° |
| C21 | C25 | C22 | H17 | 179.9° | 180.0° |
| H2 | C20 | C16 | H4 | 44.4° | 179.9° |
| H2 | C20 | C16 | H5 | 74.4° | 60.0° |
| H3 | C20 | C16 | H4 | 75.6° | 60.1° |
| H3 | C20 | C16 | H5 | 165.6° | 180.0° |
| H4 | C16 | C12 | H6 | 79.9° | 180.0° |
| H4 | C16 | C12 | H7 | 39.3° | 60.0° |
| H5 | C16 | C12 | H6 | 161.3° | 60.0° |
| H5 | C16 | C12 | H7 | 79.5° | 180.0° |
| H8 | C10 | C15 | H9 | 0.3° | 0.0° |
| H9 | C15 | C11 | H10 | 0.2° | 0.1° |
| H10 | C11 | C6 | H11 | 0.1° | 0.1° |
| H15 | C21 | C25 | H16 | 0.8° | 0.0° |
| H16 | C25 | C22 | H17 | 0.1° | 0.0° |
| H18 | C23 | H19 | H20 | 119.9° | 119.9° |
