K5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | S24 | doub | 1.42Å | 1.44Å | |
| S24 | C27 | sing | 1.81Å | 1.79Å | |
| S24 | O26 | doub | 1.42Å | 1.44Å | |
| S24 | C21 | sing | 1.76Å | 1.76Å | |
| C27 | C29 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| O31 | C29 | doub | 1.21Å | 1.25Å | |
| C29 | O30 | sing | 1.34Å | 1.25Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | N7 | sing | 1.46Å | 1.46Å | |
| C10 | N12 | sing | 1.35Å | 1.35Å | |
| C10 | C8 | sing | 1.47Å | 1.50Å | |
| C16 | N12 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | O25 | sing | 1.43Å | 1.42Å | |
| C6 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | CL2 | sing | 1.74Å | 1.73Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| O25 | H19 | sing | 0.97Å | 0.95Å | |
| O30 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | S24 | C27 | 107.5° | 110.5° |
| O28 | S24 | O26 | 118.2° | 121.0° |
| O28 | S24 | C21 | 108.4° | 104.3° |
| C27 | S24 | O26 | 107.7° | 110.6° |
| C27 | S24 | C21 | 106.1° | 104.5° |
| S24 | C27 | C29 | 115.3° | 109.4° |
| S24 | C27 | H15 | 108.0° | 109.4° |
| S24 | C27 | H16 | 108.0° | 109.5° |
| O26 | S24 | C21 | 108.3° | 104.3° |
| S24 | C21 | C22 | 119.7° | 120.0° |
| S24 | C21 | C20 | 119.6° | 120.0° |
| C27 | C29 | O31 | 117.6° | 120.0° |
| C27 | C29 | O30 | 117.5° | 120.0° |
| C29 | C27 | H15 | 108.0° | 109.5° |
| C29 | C27 | H16 | 108.0° | 109.5° |
| C21 | C22 | C23 | 119.2° | 120.0° |
| C22 | C21 | C20 | 120.6° | 120.0° |
| C21 | C22 | H8 | 120.4° | 120.0° |
| C22 | C23 | C18 | 121.2° | 120.0° |
| C23 | C22 | H8 | 120.4° | 120.0° |
| C22 | C23 | H14 | 119.4° | 120.0° |
| C21 | C20 | C19 | 119.3° | 120.1° |
| C21 | C20 | H7 | 120.3° | 120.0° |
| C23 | C18 | C19 | 118.4° | 120.0° |
| C23 | C18 | C16 | 120.6° | 120.0° |
| C18 | C23 | H14 | 119.4° | 120.0° |
| O31 | C29 | O30 | 124.9° | 120.0° |
| C29 | O30 | H20 | 109.5° | 117.0° |
| O11 | C10 | N12 | 122.9° | 119.9° |
| O11 | C10 | C8 | 121.5° | 120.0° |
| C20 | C19 | C18 | 121.2° | 120.0° |
| C19 | C20 | H7 | 120.4° | 119.9° |
| C20 | C19 | H13 | 119.4° | 120.0° |
| C19 | C18 | C16 | 120.8° | 120.0° |
| C18 | C19 | H13 | 119.4° | 120.0° |
| C18 | C16 | N12 | 111.8° | 109.5° |
| C18 | C16 | C17 | 112.3° | 109.4° |
| C18 | C16 | H12 | 107.5° | 109.5° |
| C15 | N7 | C8 | 127.7° | 125.6° |
| C15 | N7 | C6 | 124.4° | 125.6° |
| N7 | C15 | H2 | 109.5° | 109.5° |
| N7 | C15 | H3 | 109.4° | 109.5° |
| N7 | C15 | H4 | 109.5° | 109.5° |
| N12 | C10 | C8 | 115.5° | 120.0° |
| C10 | N12 | C16 | 124.8° | 120.0° |
| C10 | N12 | H1 | 117.6° | 119.9° |
| C10 | C8 | N7 | 121.7° | 125.4° |
| C10 | C8 | C9 | 129.4° | 125.4° |
| N12 | C16 | C17 | 109.5° | 109.5° |
| C16 | N12 | H1 | 117.6° | 120.0° |
| N12 | C16 | H12 | 108.1° | 109.5° |
| C16 | C17 | O25 | 111.0° | 109.5° |
| C16 | C17 | H5 | 109.1° | 109.5° |
| C16 | C17 | H6 | 109.1° | 109.5° |
| C17 | C16 | H12 | 107.4° | 109.4° |
| C8 | N7 | C6 | 108.0° | 108.8° |
| N7 | C8 | C9 | 108.9° | 109.1° |
| N7 | C6 | C3 | 129.2° | 133.1° |
| N7 | C6 | C5 | 108.6° | 107.4° |
| C8 | C9 | C5 | 108.1° | 107.7° |
| C8 | C9 | H18 | 125.9° | 126.1° |
| O25 | C17 | H5 | 109.1° | 109.5° |
| O25 | C17 | H6 | 109.1° | 109.4° |
| C17 | O25 | H19 | 109.5° | 114.0° |
| C3 | C6 | C5 | 122.1° | 119.5° |
| C6 | C3 | C2 | 121.2° | 120.0° |
| C6 | C3 | H17 | 119.4° | 120.0° |
| C6 | C5 | C9 | 106.4° | 107.0° |
| C6 | C5 | C4 | 115.7° | 119.7° |
| C3 | C2 | C14 | 119.7° | 119.7° |
| C3 | C2 | C1 | 117.7° | 120.6° |
| C2 | C3 | H17 | 119.4° | 120.0° |
| C9 | C5 | C4 | 137.9° | 133.3° |
| C5 | C9 | H18 | 126.0° | 126.1° |
| C5 | C4 | C1 | 122.9° | 119.7° |
| C5 | C4 | CL1 | 117.4° | 120.2° |
| C14 | C2 | C1 | 122.5° | 119.7° |
| C2 | C14 | H9 | 109.5° | 109.5° |
| C2 | C14 | H10 | 109.5° | 109.5° |
| C2 | C14 | H11 | 109.5° | 109.4° |
| C2 | C1 | C4 | 120.4° | 120.5° |
| C2 | C1 | CL2 | 119.2° | 119.8° |
| C1 | C4 | CL1 | 119.7° | 120.2° |
| C4 | C1 | CL2 | 120.4° | 119.7° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | S24 | C27 | O26 | 128.4° | 136.7° |
| O28 | S24 | C27 | C21 | 115.8° | 111.6° |
| O28 | S24 | O26 | C21 | 123.7° | 116.7° |
| O28 | S24 | C27 | C29 | 138.4° | 68.4° |
| O28 | S24 | C21 | C22 | 24.7° | 153.9° |
| O28 | S24 | C21 | C20 | 151.9° | 26.1° |
| O28 | S24 | C27 | H15 | 17.6° | 171.6° |
| O28 | S24 | C27 | H16 | 100.7° | 51.6° |
| C27 | S24 | O26 | C21 | 114.3° | 111.8° |
| S24 | C27 | C29 | H15 | 120.9° | 119.9° |
| S24 | C27 | C29 | H16 | 120.8° | 120.0° |
| C27 | S24 | C21 | C22 | 90.5° | 90.1° |
| C27 | S24 | C21 | C20 | 92.9° | 89.9° |
| S24 | C27 | C29 | O31 | 112.1° | 0.0° |
| S24 | C27 | C29 | O30 | 69.1° | 180.0° |
| S24 | C27 | H15 | H16 | 117.3° | 120.0° |
| O26 | S24 | C27 | C29 | 93.2° | 68.3° |
| O26 | S24 | C21 | C22 | 154.2° | 26.1° |
| O26 | S24 | C21 | C20 | 22.4° | 154.0° |
| O26 | S24 | C27 | H15 | 146.0° | 51.6° |
| O26 | S24 | C27 | H16 | 27.7° | 171.6° |
| C21 | S24 | C27 | C29 | 22.6° | 180.0° |
| S24 | C21 | C22 | C20 | 176.6° | 180.0° |
| S24 | C21 | C22 | C23 | 178.1° | 180.0° |
| S24 | C21 | C20 | C19 | 178.4° | 180.0° |
| S24 | C21 | C20 | H7 | 1.6° | 0.2° |
| S24 | C21 | C22 | H8 | 1.9° | 0.0° |
| C21 | S24 | C27 | H15 | 98.2° | 60.0° |
| C21 | S24 | C27 | H16 | 143.5° | 60.0° |
| C27 | C29 | O31 | O30 | 178.7° | 180.0° |
| C29 | C27 | H15 | H16 | 117.3° | 120.1° |
| C27 | C29 | O30 | H20 | 178.7° | 180.0° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.6° | 0.3° |
| C22 | C21 | C20 | C19 | 1.8° | 0.0° |
| C22 | C21 | C20 | H7 | 178.1° | 179.8° |
| C21 | C22 | C23 | H14 | 179.4° | 180.0° |
| C23 | C22 | C21 | C20 | 1.5° | 0.0° |
| C22 | C23 | C18 | H14 | 180.0° | 179.8° |
| C22 | C23 | C18 | C19 | 2.2° | 0.5° |
| C22 | C23 | C18 | C16 | 176.9° | 180.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | C21 | C22 | H8 | 178.5° | 180.0° |
| C21 | C20 | C19 | H13 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 1.9° | 0.4° |
| C23 | C18 | C19 | C16 | 174.6° | 179.5° |
| C23 | C18 | C16 | N12 | 127.6° | 39.5° |
| C23 | C18 | C16 | C17 | 108.8° | 80.5° |
| C18 | C23 | C22 | H8 | 179.4° | 179.8° |
| C23 | C18 | C16 | H12 | 9.1° | 159.5° |
| C23 | C18 | C19 | H13 | 178.1° | 179.4° |
| O31 | C29 | C27 | H15 | 8.7° | 120.0° |
| O31 | C29 | C27 | H16 | 127.0° | 120.0° |
| O31 | C29 | O30 | H20 | 0.0° | 0.0° |
| O30 | C29 | C27 | H15 | 170.0° | 60.0° |
| O30 | C29 | C27 | H16 | 51.8° | 60.0° |
| O11 | C10 | N12 | C8 | 177.6° | 179.9° |
| O11 | C10 | N12 | C16 | 12.4° | 5.2° |
| O11 | C10 | C8 | N7 | 31.1° | 5.9° |
| O11 | C10 | C8 | C9 | 145.0° | 174.2° |
| O11 | C10 | N12 | H1 | 167.6° | 174.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C20 | C19 | C18 | C16 | 176.5° | 179.9° |
| C19 | C18 | C16 | N12 | 46.9° | 140.1° |
| C19 | C18 | C16 | C17 | 76.7° | 100.0° |
| C18 | C19 | C20 | H7 | 179.9° | 180.0° |
| C19 | C18 | C16 | H12 | 165.4° | 20.0° |
| C19 | C18 | C23 | H14 | 177.8° | 179.8° |
| C18 | C16 | N12 | C10 | 58.0° | 155.0° |
| C18 | C16 | N12 | C17 | 125.1° | 120.0° |
| C18 | C16 | N12 | H12 | 118.1° | 120.1° |
| C18 | C16 | C17 | H12 | 117.9° | 120.0° |
| C18 | C16 | C17 | O25 | 171.1° | 55.0° |
| C18 | C16 | N12 | H1 | 122.0° | 25.0° |
| C18 | C16 | C17 | H5 | 50.9° | 175.0° |
| C18 | C16 | C17 | H6 | 68.6° | 65.0° |
| C16 | C18 | C19 | H13 | 3.5° | 0.1° |
| C16 | C18 | C23 | H14 | 3.1° | 0.3° |
| C15 | N7 | C8 | C10 | 3.2° | 0.1° |
| C15 | N7 | C8 | C6 | 178.4° | 179.9° |
| C15 | N7 | C8 | C9 | 179.9° | 180.0° |
| C15 | N7 | C6 | C3 | 0.5° | 0.1° |
| C15 | N7 | C6 | C5 | 179.7° | 180.0° |
| N7 | C15 | H2 | H3 | 120.0° | 120.0° |
| N7 | C15 | H2 | H4 | 120.0° | 120.1° |
| N7 | C15 | H3 | H4 | 120.0° | 120.1° |
| C10 | N12 | C16 | H1 | 180.0° | 180.0° |
| C10 | N12 | C16 | C17 | 176.8° | 85.0° |
| N12 | C10 | C8 | N7 | 151.2° | 174.2° |
| N12 | C10 | C8 | C9 | 32.6° | 5.6° |
| C10 | N12 | C16 | H12 | 60.1° | 34.9° |
| C8 | C10 | N12 | C16 | 165.2° | 175.0° |
| C10 | C8 | N7 | C9 | 176.9° | 179.8° |
| C10 | C8 | N7 | C6 | 178.3° | 179.9° |
| C10 | C8 | C9 | C5 | 177.7° | 179.9° |
| C8 | C10 | N12 | H1 | 14.8° | 5.0° |
| C10 | C8 | C9 | H18 | 2.3° | 0.2° |
| N12 | C16 | C17 | H12 | 117.2° | 120.1° |
| N12 | C16 | C17 | O25 | 64.0° | 65.0° |
| N12 | C16 | C17 | H5 | 175.7° | 55.0° |
| N12 | C16 | C17 | H6 | 56.2° | 175.0° |
| C16 | C17 | O25 | H5 | 120.3° | 120.0° |
| C16 | C17 | O25 | H6 | 120.2° | 120.1° |
| C17 | C16 | N12 | H1 | 3.2° | 95.0° |
| C16 | C17 | H5 | H6 | 119.3° | 120.0° |
| C16 | C17 | O25 | H19 | 180.0° | 180.0° |
| C8 | N7 | C6 | C3 | 178.0° | 180.0° |
| C8 | N7 | C6 | C5 | 1.2° | 0.0° |
| N7 | C8 | C9 | C5 | 1.2° | 0.1° |
| C8 | N7 | C15 | H2 | 180.0° | 93.8° |
| C8 | N7 | C15 | H3 | 60.0° | 146.2° |
| C8 | N7 | C15 | H4 | 60.0° | 26.2° |
| N7 | C8 | C9 | H18 | 178.8° | 179.9° |
| C6 | N7 | C8 | C9 | 1.5° | 0.1° |
| N7 | C6 | C3 | C5 | 179.0° | 180.0° |
| N7 | C6 | C3 | C2 | 179.3° | 179.7° |
| N7 | C6 | C5 | C9 | 0.4° | 0.0° |
| N7 | C6 | C5 | C4 | 178.1° | 180.0° |
| C6 | N7 | C15 | H2 | 1.8° | 86.1° |
| C6 | N7 | C15 | H3 | 121.8° | 33.8° |
| C6 | N7 | C15 | H4 | 118.2° | 153.9° |
| N7 | C6 | C3 | H17 | 0.7° | 0.0° |
| C8 | C9 | C5 | C6 | 0.5° | 0.1° |
| C8 | C9 | C5 | H18 | 180.0° | 179.8° |
| C8 | C9 | C5 | C4 | 176.4° | 179.9° |
| O25 | C17 | H5 | H6 | 119.3° | 119.9° |
| O25 | C17 | C16 | H12 | 53.2° | 175.0° |
| C6 | C3 | C2 | H17 | 180.0° | 179.8° |
| C3 | C6 | C5 | C9 | 178.8° | 180.0° |
| C3 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C3 | C2 | C14 | 179.6° | 180.0° |
| C6 | C3 | C2 | C1 | 1.6° | 0.5° |
| C5 | C6 | C3 | C2 | 0.3° | 0.2° |
| C6 | C5 | C9 | C4 | 176.9° | 180.0° |
| C6 | C5 | C4 | C1 | 1.2° | 0.0° |
| C6 | C5 | C4 | CL1 | 178.2° | 179.7° |
| C5 | C6 | C3 | H17 | 179.7° | 180.0° |
| C6 | C5 | C9 | H18 | 179.5° | 179.9° |
| C3 | C2 | C14 | C1 | 178.8° | 179.4° |
| C3 | C2 | C1 | C4 | 1.5° | 0.5° |
| C3 | C2 | C1 | CL2 | 179.6° | 179.4° |
| C3 | C2 | C14 | H9 | 89.4° | 90.5° |
| C3 | C2 | C14 | H10 | 150.6° | 29.5° |
| C3 | C2 | C14 | H11 | 30.6° | 149.4° |
| C9 | C5 | C4 | C1 | 177.9° | 180.0° |
| C9 | C5 | C4 | CL1 | 1.6° | 0.3° |
| C5 | C4 | C1 | C2 | 0.0° | 0.3° |
| C5 | C4 | C1 | CL1 | 179.4° | 179.7° |
| C5 | C4 | C1 | CL2 | 178.9° | 179.7° |
| C4 | C5 | C9 | H18 | 3.6° | 0.1° |
| C14 | C2 | C1 | C4 | 179.8° | 180.0° |
| C14 | C2 | C1 | CL2 | 0.9° | 0.0° |
| C2 | C14 | H9 | H10 | 120.0° | 120.0° |
| C2 | C14 | H9 | H11 | 120.0° | 120.0° |
| C2 | C14 | H10 | H11 | 120.0° | 119.9° |
| C14 | C2 | C3 | H17 | 0.4° | 0.3° |
| C2 | C1 | C4 | CL2 | 178.9° | 180.0° |
| C2 | C1 | C4 | CL1 | 179.5° | 180.0° |
| C1 | C2 | C14 | H9 | 89.3° | 90.0° |
| C1 | C2 | C14 | H10 | 30.7° | 150.0° |
| C1 | C2 | C14 | H11 | 150.6° | 30.0° |
| C1 | C2 | C3 | H17 | 178.4° | 179.7° |
| CL1 | C4 | C1 | CL2 | 1.6° | 0.0° |
| H1 | N12 | C16 | H12 | 119.9° | 145.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C16 | H12 | 67.1° | 65.1° |
| H5 | C17 | O25 | H19 | 59.8° | 60.0° |
| H6 | C17 | C16 | H12 | 173.4° | 55.0° |
| H6 | C17 | O25 | H19 | 59.7° | 60.0° |
| H7 | C20 | C19 | H13 | 0.1° | 0.1° |
| H8 | C22 | C23 | H14 | 0.6° | 0.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.1° |
