CKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.35Å | |
| N3 | C2 | sing | 1.36Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.34Å | |
| O12 | C4 | doub | 1.22Å | 1.25Å | |
| C2 | N1 | doub | 1.32Å | 1.36Å | |
| C4 | C5 | sing | 1.41Å | 1.48Å | |
| N1 | C6 | sing | 1.33Å | 1.36Å | |
| C5 | C6 | doub | 1.40Å | 1.48Å | |
| C5 | N7 | sing | 1.36Å | 1.35Å | |
| C6 | N10 | sing | 1.38Å | 1.33Å | |
| N7 | C8 | doub | 1.29Å | 1.36Å | |
| O24 | S21 | doub | 1.42Å | 1.43Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.35Å | Aromatic |
| N26 | C25 | sing | 1.33Å | 1.37Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| N22 | C25 | sing | 1.39Å | 1.36Å | |
| N22 | S21 | sing | 1.66Å | 1.62Å | |
| C27 | N28 | sing | 1.32Å | 1.35Å | Aromatic |
| N10 | C9 | sing | 1.47Å | 1.46Å | |
| C25 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| S21 | C18 | sing | 1.76Å | 1.61Å | |
| S21 | O23 | doub | 1.42Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | N14 | sing | 1.40Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| N28 | C29 | doub | 1.33Å | 1.37Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | O31 | sing | 1.36Å | 1.38Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | O31 | sing | 1.43Å | 1.43Å | |
| C29 | O33 | sing | 1.36Å | 1.38Å | |
| C34 | O33 | sing | 1.43Å | 1.44Å | |
| N22 | H1 | sing | 0.97Å | 1.00Å | |
| C32 | H2 | sing | 1.09Å | 1.10Å | |
| C32 | H3 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C34 | H5 | sing | 1.09Å | 1.10Å | |
| C34 | H6 | sing | 1.09Å | 1.10Å | |
| C34 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 118.7° | 119.1° |
| N11 | C2 | N1 | 119.3° | 119.1° |
| C2 | N11 | H18 | 120.0° | 120.0° |
| C2 | N11 | H19 | 120.0° | 120.0° |
| C2 | N3 | C4 | 123.4° | 120.4° |
| N3 | C2 | N1 | 122.0° | 121.8° |
| C2 | N3 | H17 | 118.3° | 119.8° |
| N3 | C4 | O12 | 120.4° | 120.8° |
| N3 | C4 | C5 | 118.2° | 118.4° |
| C4 | N3 | H17 | 118.3° | 119.8° |
| O12 | C4 | C5 | 121.5° | 120.8° |
| C2 | N1 | C6 | 120.8° | 121.0° |
| C4 | C5 | C6 | 116.1° | 118.5° |
| C4 | C5 | N7 | 123.4° | 121.6° |
| N1 | C6 | C5 | 119.5° | 120.0° |
| N1 | C6 | N10 | 120.8° | 121.7° |
| C6 | C5 | N7 | 120.5° | 119.9° |
| C5 | C6 | N10 | 119.7° | 118.3° |
| C5 | N7 | C8 | 121.0° | 121.8° |
| C6 | N10 | C9 | 123.2° | 117.4° |
| C6 | N10 | H21 | 106.0° | 121.4° |
| N7 | C8 | C9 | 121.8° | 121.4° |
| N7 | C8 | C13 | 121.3° | 119.3° |
| O24 | S21 | N22 | 108.1° | 106.4° |
| O24 | S21 | C18 | 111.4° | 106.4° |
| O24 | S21 | O23 | 106.4° | 123.1° |
| C20 | C19 | C18 | 120.1° | 120.1° |
| C19 | C20 | C15 | 119.7° | 119.9° |
| C20 | C19 | H11 | 119.9° | 120.0° |
| C19 | C20 | H12 | 120.2° | 120.0° |
| C19 | C18 | S21 | 119.8° | 119.9° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C27 | N26 | C25 | 121.0° | 120.9° |
| N26 | C27 | N28 | 120.2° | 122.0° |
| N26 | C27 | H8 | 119.9° | 119.0° |
| N26 | C25 | N22 | 117.8° | 120.5° |
| N26 | C25 | C30 | 120.0° | 118.9° |
| C20 | C15 | N14 | 119.6° | 120.0° |
| C20 | C15 | C16 | 119.9° | 119.8° |
| C15 | C20 | H12 | 120.1° | 120.1° |
| C25 | N22 | S21 | 127.1° | 120.0° |
| N22 | C25 | C30 | 122.1° | 120.5° |
| C25 | N22 | H1 | 104.9° | 120.0° |
| N22 | S21 | C18 | 106.7° | 107.3° |
| N22 | S21 | O23 | 113.6° | 106.4° |
| S21 | N22 | H1 | 104.9° | 120.0° |
| C27 | N28 | C29 | 121.5° | 120.9° |
| N28 | C27 | H8 | 119.9° | 119.0° |
| N10 | C9 | C8 | 113.9° | 109.0° |
| N10 | C9 | H16 | 108.4° | 109.6° |
| N10 | C9 | H20 | 108.4° | 109.6° |
| C9 | N10 | H21 | 106.0° | 121.3° |
| C25 | C30 | C29 | 117.8° | 118.2° |
| C25 | C30 | O31 | 122.4° | 120.9° |
| C18 | S21 | O23 | 110.6° | 106.4° |
| S21 | C18 | C17 | 119.7° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H9 | 120.2° | 119.9° |
| C9 | C8 | C13 | 117.0° | 119.3° |
| C8 | C9 | H16 | 108.3° | 109.5° |
| C8 | C9 | H20 | 108.4° | 109.6° |
| C8 | C13 | N14 | 113.5° | 109.4° |
| C8 | C13 | H14 | 108.5° | 109.4° |
| C8 | C13 | H15 | 108.4° | 109.5° |
| N14 | C15 | C16 | 120.5° | 120.1° |
| C15 | N14 | C13 | 121.8° | 120.0° |
| C15 | N14 | H13 | 106.3° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H10 | 119.9° | 120.1° |
| C13 | N14 | H13 | 106.3° | 120.0° |
| N14 | C13 | H14 | 108.5° | 109.5° |
| N14 | C13 | H15 | 108.4° | 109.5° |
| N28 | C29 | C30 | 119.5° | 119.1° |
| N28 | C29 | O33 | 120.3° | 120.4° |
| C29 | C30 | O31 | 119.8° | 120.9° |
| C30 | C29 | O33 | 120.1° | 120.5° |
| C30 | O31 | C32 | 121.9° | 117.0° |
| C16 | C17 | H9 | 120.2° | 120.0° |
| C17 | C16 | H10 | 119.9° | 120.0° |
| O31 | C32 | H2 | 109.5° | 109.5° |
| O31 | C32 | H3 | 109.5° | 109.5° |
| O31 | C32 | H4 | 109.5° | 109.4° |
| C29 | O33 | C34 | 121.1° | 117.0° |
| O33 | C34 | H5 | 109.5° | 109.5° |
| O33 | C34 | H6 | 109.4° | 109.5° |
| O33 | C34 | H7 | 109.5° | 109.5° |
| H2 | C32 | H3 | 109.5° | 109.5° |
| H2 | C32 | H4 | 109.4° | 109.5° |
| H3 | C32 | H4 | 109.5° | 109.5° |
| H5 | C34 | H6 | 109.4° | 109.5° |
| H5 | C34 | H7 | 109.5° | 109.5° |
| H6 | C34 | H7 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C9 | H20 | 109.5° | 109.5° |
| H18 | N11 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 179.9° | 179.7° |
| N11 | C2 | N3 | C4 | 179.2° | 179.4° |
| N11 | C2 | N1 | C6 | 179.3° | 179.7° |
| C2 | N11 | H18 | H19 | 180.0° | 179.9° |
| N11 | C2 | N3 | H17 | 0.8° | 0.6° |
| C2 | N3 | C4 | H17 | 180.0° | 180.0° |
| C2 | N3 | C4 | O12 | 179.1° | 179.9° |
| C2 | N3 | C4 | C5 | 1.3° | 0.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.0° |
| N3 | C2 | N11 | H18 | 179.9° | 179.8° |
| N3 | C2 | N11 | H19 | 0.1° | 0.3° |
| N3 | C4 | O12 | C5 | 179.6° | 179.9° |
| C4 | N3 | C2 | N1 | 0.9° | 0.3° |
| N3 | C4 | C5 | C6 | 0.4° | 0.5° |
| N3 | C4 | C5 | N7 | 178.9° | 179.7° |
| O12 | C4 | C5 | C6 | 180.0° | 179.6° |
| O12 | C4 | C5 | N7 | 0.7° | 0.4° |
| O12 | C4 | N3 | H17 | 0.9° | 0.1° |
| C2 | N1 | C6 | C5 | 1.4° | 0.6° |
| C2 | N1 | C6 | N10 | 179.0° | 179.4° |
| N1 | C2 | N11 | H18 | 0.0° | 0.0° |
| N1 | C2 | N11 | H19 | 180.0° | 180.0° |
| N1 | C2 | N3 | H17 | 179.1° | 179.7° |
| C4 | C5 | C6 | N1 | 0.9° | 0.8° |
| C4 | C5 | C6 | N7 | 179.4° | 179.2° |
| C4 | C5 | C6 | N10 | 179.5° | 179.2° |
| C4 | C5 | N7 | C8 | 179.5° | 167.0° |
| C5 | C4 | N3 | H17 | 178.7° | 180.0° |
| N1 | C6 | C5 | N10 | 179.6° | 180.0° |
| N1 | C6 | C5 | N7 | 179.7° | 180.0° |
| N1 | C6 | N10 | C9 | 178.5° | 151.7° |
| N1 | C6 | N10 | H21 | 56.6° | 28.3° |
| C6 | C5 | N7 | C8 | 0.2° | 13.9° |
| C5 | C6 | N10 | C9 | 1.1° | 28.3° |
| C5 | C6 | N10 | H21 | 123.0° | 151.7° |
| N7 | C5 | C6 | N10 | 0.1° | 0.0° |
| C5 | N7 | C8 | C9 | 1.0° | 1.6° |
| C5 | N7 | C8 | C13 | 179.5° | 178.3° |
| C6 | N10 | C9 | H21 | 121.9° | 180.0° |
| C6 | N10 | C9 | C8 | 2.1° | 39.8° |
| C6 | N10 | C9 | H16 | 118.6° | 80.0° |
| C6 | N10 | C9 | H20 | 122.7° | 159.7° |
| N7 | C8 | C9 | N10 | 2.0° | 27.3° |
| N7 | C8 | C9 | C13 | 178.7° | 180.0° |
| N7 | C8 | C13 | N14 | 78.9° | 0.0° |
| N7 | C8 | C13 | H14 | 41.7° | 120.0° |
| N7 | C8 | C13 | H15 | 160.5° | 120.0° |
| N7 | C8 | C9 | H16 | 118.7° | 92.5° |
| N7 | C8 | C9 | H20 | 122.6° | 147.3° |
| O24 | S21 | C18 | C19 | 75.8° | 156.2° |
| O24 | S21 | N22 | C25 | 113.6° | 178.5° |
| O24 | S21 | N22 | C18 | 120.0° | 113.6° |
| O24 | S21 | N22 | O23 | 117.9° | 132.9° |
| O24 | S21 | C18 | O23 | 118.1° | 132.9° |
| O24 | S21 | C18 | C17 | 105.1° | 23.6° |
| O24 | S21 | N22 | H1 | 8.8° | 1.4° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | C20 | C15 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | S21 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C15 | N14 | 179.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.8° | 0.3° |
| C18 | C19 | C20 | C15 | 0.5° | 0.0° |
| C19 | C18 | S21 | N22 | 42.0° | 90.2° |
| C19 | C18 | S21 | C17 | 179.2° | 179.7° |
| C19 | C18 | S21 | O23 | 166.1° | 23.3° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | H9 | 179.7° | 179.8° |
| C18 | C19 | C20 | H12 | 179.5° | 180.0° |
| C27 | N26 | C25 | N22 | 179.2° | 179.7° |
| N26 | C27 | N28 | H8 | 180.0° | 179.7° |
| C27 | N26 | C25 | C30 | 1.3° | 0.5° |
| N26 | C27 | N28 | C29 | 0.6° | 0.3° |
| N26 | C25 | N22 | C30 | 177.9° | 179.8° |
| N26 | C25 | N22 | S21 | 107.0° | 0.2° |
| C25 | N26 | C27 | N28 | 0.3° | 0.6° |
| N26 | C25 | C30 | C29 | 1.3° | 0.3° |
| N26 | C25 | C30 | O31 | 179.7° | 179.7° |
| N26 | C25 | N22 | H1 | 15.3° | 179.7° |
| C25 | N26 | C27 | H8 | 179.7° | 179.7° |
| C20 | C15 | N14 | C16 | 179.8° | 179.7° |
| C20 | C15 | N14 | C13 | 137.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.6° | 0.3° |
| C20 | C15 | C16 | H10 | 179.4° | 179.8° |
| C15 | C20 | C19 | H11 | 179.5° | 180.0° |
| C20 | C15 | N14 | H13 | 16.1° | 0.0° |
| C25 | N22 | S21 | H1 | 122.3° | 179.9° |
| C25 | N22 | S21 | C18 | 126.5° | 65.0° |
| C25 | N22 | S21 | O23 | 4.3° | 48.6° |
| N22 | C25 | C30 | C29 | 179.2° | 180.0° |
| N22 | C25 | C30 | O31 | 1.9° | 0.0° |
| S21 | N22 | C25 | C30 | 75.1° | 180.0° |
| N22 | S21 | C18 | O23 | 124.1° | 113.5° |
| N22 | S21 | C18 | C17 | 137.1° | 90.0° |
| C27 | N28 | C29 | C30 | 0.4° | 0.0° |
| C27 | N28 | C29 | O33 | 179.8° | 180.0° |
| N10 | C9 | C8 | H16 | 120.6° | 119.9° |
| N10 | C9 | C8 | H20 | 120.7° | 120.0° |
| N10 | C9 | C8 | C13 | 179.4° | 152.6° |
| N10 | C9 | H16 | H20 | 118.0° | 120.3° |
| C25 | C30 | C29 | N28 | 0.5° | 0.0° |
| C25 | C30 | C29 | O31 | 179.0° | 180.0° |
| C25 | C30 | O31 | C32 | 92.6° | 90.0° |
| C25 | C30 | C29 | O33 | 179.2° | 180.0° |
| C30 | C25 | N22 | H1 | 162.6° | 0.0° |
| S21 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | S21 | N22 | H1 | 111.2° | 115.0° |
| S21 | C18 | C17 | H9 | 0.5° | 0.0° |
| S21 | C18 | C19 | H11 | 0.8° | 0.0° |
| O23 | S21 | C18 | C17 | 13.0° | 156.4° |
| O23 | S21 | N22 | H1 | 126.6° | 131.5° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | H11 | 179.9° | 179.8° |
| C9 | C8 | C13 | N14 | 102.4° | 180.0° |
| C9 | C8 | C13 | H14 | 137.0° | 60.0° |
| C9 | C8 | C13 | H15 | 18.2° | 60.0° |
| C8 | C9 | H16 | H20 | 118.0° | 120.2° |
| C8 | C9 | N10 | H21 | 123.9° | 140.2° |
| C8 | C13 | N14 | C15 | 130.7° | 180.0° |
| C8 | C13 | N14 | H14 | 120.6° | 120.0° |
| C8 | C13 | N14 | H15 | 120.6° | 120.0° |
| C8 | C13 | N14 | H13 | 9.0° | 0.0° |
| C8 | C13 | H14 | H15 | 118.1° | 120.0° |
| C13 | C8 | C9 | H16 | 60.0° | 87.5° |
| C13 | C8 | C9 | H20 | 58.7° | 32.6° |
| C15 | N14 | C13 | H13 | 121.7° | 180.0° |
| N14 | C15 | C16 | C17 | 179.2° | 180.0° |
| N14 | C15 | C16 | H10 | 0.8° | 0.0° |
| N14 | C15 | C20 | H12 | 1.0° | 0.0° |
| C15 | N14 | C13 | H14 | 10.1° | 60.0° |
| C15 | N14 | C13 | H15 | 108.7° | 60.0° |
| C16 | C15 | N14 | C13 | 42.0° | 0.3° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C20 | H12 | 179.1° | 179.7° |
| C16 | C15 | N14 | H13 | 163.7° | 179.8° |
| N14 | C13 | H14 | H15 | 118.2° | 120.0° |
| N28 | C29 | C30 | O33 | 179.7° | 179.9° |
| N28 | C29 | C30 | O31 | 179.5° | 180.0° |
| N28 | C29 | O33 | C34 | 80.2° | 0.0° |
| C29 | N28 | C27 | H8 | 179.4° | 180.0° |
| C29 | C30 | O31 | C32 | 88.5° | 90.0° |
| C30 | C29 | O33 | C34 | 100.1° | 180.0° |
| O31 | C30 | C29 | O33 | 0.3° | 0.0° |
| C30 | O31 | C32 | H2 | 180.0° | 60.0° |
| C30 | O31 | C32 | H3 | 60.0° | 60.0° |
| C30 | O31 | C32 | H4 | 60.0° | 180.0° |
| O31 | C32 | H2 | H3 | 120.0° | 120.0° |
| O31 | C32 | H2 | H4 | 120.0° | 120.0° |
| O31 | C32 | H3 | H4 | 120.0° | 120.0° |
| C29 | O33 | C34 | H5 | 180.0° | 60.0° |
| C29 | O33 | C34 | H6 | 60.0° | 60.0° |
| C29 | O33 | C34 | H7 | 60.0° | 180.0° |
| O33 | C34 | H5 | H6 | 120.0° | 120.0° |
| O33 | C34 | H5 | H7 | 120.0° | 120.0° |
| O33 | C34 | H6 | H7 | 120.0° | 120.0° |
| H2 | C32 | H3 | H4 | 120.0° | 120.0° |
| H5 | C34 | H6 | H7 | 120.0° | 120.0° |
| H9 | C17 | C16 | H10 | 0.0° | 0.0° |
| H11 | C19 | C20 | H12 | 0.5° | 0.0° |
| H13 | N14 | C13 | H14 | 111.6° | 120.0° |
| H13 | N14 | C13 | H15 | 129.6° | 120.0° |
| H16 | C9 | N10 | H21 | 3.3° | 100.0° |
| H20 | C9 | N10 | H21 | 115.4° | 20.2° |
