6LK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.35Å | |
| N4 | C3 | doub | 1.32Å | 1.32Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O21 | C20 | doub | 1.22Å | 1.23Å | |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | CL9 | sing | 1.74Å | 1.73Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N10 | sing | 1.40Å | 1.41Å | |
| C20 | C16 | sing | 1.48Å | 1.47Å | |
| C20 | N22 | sing | 1.35Å | 1.34Å | |
| O24 | S23 | doub | 1.42Å | 1.44Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C26 | S23 | sing | 1.81Å | 1.80Å | |
| N10 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
| S23 | N22 | sing | 1.66Å | 1.64Å | |
| S23 | O25 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 117.6° | 117.0° |
| O2 | C1 | H11 | 109.5° | 109.4° |
| O2 | C1 | H12 | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.5° | 109.4° |
| O2 | C3 | N4 | 121.7° | 119.6° |
| O2 | C3 | C8 | 117.6° | 119.6° |
| C3 | N4 | C5 | 120.9° | 121.7° |
| N4 | C3 | C8 | 120.6° | 120.8° |
| N4 | C5 | C6 | 121.0° | 120.7° |
| N4 | C5 | H1 | 119.5° | 119.6° |
| C3 | C8 | CL9 | 120.1° | 120.4° |
| C3 | C8 | C7 | 120.5° | 119.1° |
| C5 | C6 | C7 | 118.9° | 119.1° |
| C5 | C6 | N10 | 124.8° | 120.4° |
| C6 | C5 | H1 | 119.5° | 119.6° |
| O21 | C20 | C16 | 120.3° | 120.0° |
| O21 | C20 | N22 | 121.7° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.7° |
| C17 | C18 | C19 | 120.7° | 120.2° |
| C18 | C17 | H7 | 119.7° | 119.6° |
| C17 | C18 | H14 | 119.6° | 119.9° |
| C17 | C16 | C20 | 118.7° | 119.9° |
| C17 | C16 | C15 | 120.6° | 120.2° |
| C16 | C17 | H7 | 119.7° | 119.7° |
| C18 | C19 | N10 | 134.0° | 133.6° |
| C18 | C19 | C14 | 119.4° | 119.7° |
| C19 | C18 | H14 | 119.7° | 119.8° |
| CL9 | C8 | C7 | 119.3° | 120.5° |
| C8 | C7 | C6 | 118.0° | 118.5° |
| C8 | C7 | H2 | 121.0° | 120.8° |
| C7 | C6 | N10 | 116.3° | 120.4° |
| C6 | C7 | H2 | 121.0° | 120.8° |
| C6 | N10 | C19 | 129.0° | 125.4° |
| C6 | N10 | N11 | 121.7° | 125.4° |
| C16 | C20 | N22 | 118.0° | 120.0° |
| C20 | C16 | C15 | 120.7° | 119.9° |
| C20 | N22 | S23 | 120.0° | 120.0° |
| C20 | N22 | H15 | 120.0° | 120.0° |
| O24 | S23 | C26 | 108.6° | 110.6° |
| O24 | S23 | N22 | 106.3° | 104.3° |
| O24 | S23 | O25 | 120.5° | 121.0° |
| C16 | C15 | C14 | 119.0° | 119.4° |
| C16 | C15 | H6 | 120.5° | 120.3° |
| N10 | C19 | C14 | 106.6° | 106.7° |
| C19 | N10 | N11 | 109.3° | 109.1° |
| C19 | C14 | C15 | 119.7° | 119.8° |
| C19 | C14 | C12 | 106.0° | 106.3° |
| C26 | S23 | N22 | 107.2° | 104.5° |
| C26 | S23 | O25 | 110.9° | 110.5° |
| S23 | C26 | H8 | 109.5° | 109.5° |
| S23 | C26 | H9 | 109.5° | 109.5° |
| S23 | C26 | H10 | 109.5° | 109.5° |
| N10 | N11 | C12 | 110.1° | 110.2° |
| N22 | S23 | O25 | 102.4° | 104.2° |
| S23 | N22 | H15 | 120.0° | 120.0° |
| C15 | C14 | C12 | 134.4° | 133.9° |
| C14 | C15 | H6 | 120.4° | 120.3° |
| C14 | C12 | N11 | 108.0° | 107.7° |
| C14 | C12 | C13 | 128.2° | 126.1° |
| N11 | C12 | C13 | 123.8° | 126.2° |
| C12 | C13 | H3 | 109.5° | 109.4° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H8 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | N4 | 9.2° | 0.3° |
| C1 | O2 | C3 | C8 | 170.8° | 179.9° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H13 | 120.0° | 120.0° |
| O2 | C1 | H12 | H13 | 120.0° | 120.0° |
| O2 | C3 | N4 | C8 | 180.0° | 179.7° |
| O2 | C3 | N4 | C5 | 179.7° | 179.8° |
| O2 | C3 | C8 | CL9 | 0.9° | 0.1° |
| O2 | C3 | C8 | C7 | 179.5° | 179.9° |
| C3 | O2 | C1 | H11 | 180.0° | 60.0° |
| C3 | O2 | C1 | H12 | 60.0° | 180.0° |
| C3 | O2 | C1 | H13 | 60.0° | 60.0° |
| C3 | N4 | C5 | C6 | 0.5° | 0.4° |
| N4 | C3 | C8 | CL9 | 179.1° | 179.7° |
| N4 | C3 | C8 | C7 | 0.5° | 0.3° |
| C3 | N4 | C5 | H1 | 179.5° | 179.7° |
| C5 | N4 | C3 | C8 | 0.4° | 0.5° |
| N4 | C5 | C6 | H1 | 180.0° | 179.8° |
| N4 | C5 | C6 | C7 | 1.2° | 0.2° |
| N4 | C5 | C6 | N10 | 179.6° | 179.8° |
| C3 | C8 | CL9 | C7 | 179.6° | 180.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.0° |
| C3 | C8 | C7 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C5 | C6 | C7 | N10 | 178.6° | 180.0° |
| C5 | C6 | N10 | C19 | 33.6° | 35.0° |
| C5 | C6 | N10 | N11 | 150.3° | 145.0° |
| C5 | C6 | C7 | H2 | 179.0° | 180.0° |
| O21 | C20 | C16 | C17 | 1.4° | 180.0° |
| O21 | C20 | C16 | N22 | 177.1° | 180.0° |
| O21 | C20 | C16 | C15 | 178.6° | 0.1° |
| O21 | C20 | N22 | S23 | 2.4° | 0.0° |
| O21 | C20 | N22 | H15 | 177.6° | 179.9° |
| C18 | C17 | C16 | H7 | 180.0° | 179.0° |
| C17 | C18 | C19 | H14 | 180.0° | 178.9° |
| C18 | C17 | C16 | C20 | 179.1° | 179.4° |
| C18 | C17 | C16 | C15 | 1.0° | 0.7° |
| C17 | C18 | C19 | N10 | 179.6° | 180.0° |
| C17 | C18 | C19 | C14 | 0.0° | 0.7° |
| C16 | C17 | C18 | C19 | 0.5° | 1.0° |
| C17 | C16 | C20 | C15 | 179.9° | 179.9° |
| C17 | C16 | C20 | N22 | 175.8° | 0.0° |
| C17 | C16 | C15 | C14 | 1.2° | 0.0° |
| C17 | C16 | C15 | H6 | 178.8° | 179.7° |
| C16 | C17 | C18 | H14 | 179.5° | 180.0° |
| C18 | C19 | N10 | C6 | 2.4° | 0.0° |
| C18 | C19 | N10 | C14 | 179.6° | 179.4° |
| C18 | C19 | N10 | N11 | 178.8° | 180.0° |
| C18 | C19 | C14 | C15 | 0.2° | 0.1° |
| C18 | C19 | C14 | C12 | 179.7° | 180.0° |
| C19 | C18 | C17 | H7 | 179.5° | 180.0° |
| CL9 | C8 | C7 | C6 | 179.8° | 180.0° |
| CL9 | C8 | C7 | H2 | 0.2° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | N10 | 179.6° | 180.0° |
| C7 | C6 | N10 | C19 | 144.9° | 145.0° |
| C7 | C6 | N10 | N11 | 31.1° | 35.0° |
| C7 | C6 | C5 | H1 | 178.8° | 180.0° |
| C6 | N10 | C19 | N11 | 176.4° | 180.0° |
| C6 | N10 | C19 | C14 | 177.1° | 179.4° |
| C6 | N10 | N11 | C12 | 178.1° | 179.5° |
| N10 | C6 | C5 | H1 | 0.3° | 0.0° |
| N10 | C6 | C7 | H2 | 0.4° | 0.0° |
| C16 | C20 | N22 | S23 | 179.4° | 180.0° |
| C20 | C16 | C15 | C14 | 178.9° | 180.0° |
| C20 | C16 | C15 | H6 | 1.1° | 0.2° |
| C20 | C16 | C17 | H7 | 1.0° | 0.4° |
| C16 | C20 | N22 | H15 | 0.5° | 0.1° |
| C20 | N22 | S23 | O24 | 48.0° | 51.1° |
| N22 | C20 | C16 | C15 | 4.3° | 179.9° |
| C20 | N22 | S23 | C26 | 68.0° | 65.0° |
| C20 | N22 | S23 | H15 | 180.0° | 179.9° |
| C20 | N22 | S23 | O25 | 175.3° | 179.0° |
| O24 | S23 | C26 | N22 | 114.5° | 111.7° |
| O24 | S23 | C26 | O25 | 134.5° | 136.8° |
| O24 | S23 | N22 | O25 | 127.2° | 127.8° |
| O24 | S23 | C26 | H8 | 180.0° | 171.6° |
| O24 | S23 | C26 | H9 | 60.0° | 68.4° |
| O24 | S23 | C26 | H10 | 60.0° | 51.6° |
| O24 | S23 | N22 | H15 | 132.0° | 129.0° |
| C16 | C15 | C14 | C19 | 0.7° | 0.3° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | C12 | 179.1° | 179.7° |
| C15 | C16 | C17 | H7 | 179.0° | 179.7° |
| N10 | C19 | C14 | C15 | 179.8° | 179.6° |
| N10 | C19 | C14 | C12 | 0.1° | 0.5° |
| C19 | N10 | N11 | C12 | 1.4° | 0.4° |
| N10 | C19 | C18 | H14 | 0.4° | 1.0° |
| C14 | C19 | N10 | N11 | 0.7° | 0.6° |
| C19 | C14 | C15 | C12 | 179.9° | 179.9° |
| C19 | C14 | C12 | N11 | 0.9° | 0.2° |
| C19 | C14 | C12 | C13 | 179.6° | 179.7° |
| C19 | C14 | C15 | H6 | 179.3° | 180.0° |
| C14 | C19 | C18 | H14 | 179.9° | 179.6° |
| C26 | S23 | N22 | O25 | 116.8° | 116.0° |
| S23 | C26 | H8 | H9 | 120.0° | 120.1° |
| S23 | C26 | H8 | H10 | 120.0° | 120.0° |
| S23 | C26 | H9 | H10 | 120.0° | 120.0° |
| C26 | S23 | N22 | H15 | 112.0° | 114.9° |
| N10 | N11 | C12 | C14 | 1.4° | 0.1° |
| N10 | N11 | C12 | C13 | 179.8° | 180.0° |
| N22 | S23 | C26 | H8 | 65.6° | 60.0° |
| N22 | S23 | C26 | H9 | 54.4° | 180.0° |
| N22 | S23 | C26 | H10 | 174.5° | 60.0° |
| O25 | S23 | C26 | H8 | 45.5° | 51.6° |
| O25 | S23 | C26 | H9 | 165.5° | 68.4° |
| O25 | S23 | C26 | H10 | 74.5° | 171.6° |
| O25 | S23 | N22 | H15 | 4.8° | 1.1° |
| C15 | C14 | C12 | N11 | 179.0° | 179.8° |
| C15 | C14 | C12 | C13 | 0.2° | 0.3° |
| C14 | C12 | N11 | C13 | 178.8° | 179.9° |
| C14 | C12 | C13 | H3 | 178.6° | 90.1° |
| C14 | C12 | C13 | H4 | 58.5° | 29.9° |
| C14 | C12 | C13 | H5 | 61.4° | 149.9° |
| C12 | C14 | C15 | H6 | 0.9° | 0.1° |
| N11 | C12 | C13 | H3 | 0.0° | 90.0° |
| N11 | C12 | C13 | H4 | 120.0° | 150.0° |
| N11 | C12 | C13 | H5 | 120.0° | 29.9° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H7 | C17 | C18 | H14 | 0.5° | 1.1° |
| H8 | C26 | H9 | H10 | 119.9° | 119.9° |
| H11 | C1 | H12 | H13 | 119.9° | 120.1° |
