JL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N5 | trip | 1.14Å | 1.15Å | |
| C11 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C22 | O1 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.44Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | O2 | sing | 1.43Å | 1.45Å | |
| C7 | N1 | sing | 1.39Å | 1.36Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O2 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C24 | sing | 1.43Å | 1.41Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C17 | 113.2° | 109.5° |
| C19 | C20 | C21 | 112.9° | 109.5° |
| C20 | C19 | H11 | 108.5° | 109.5° |
| C20 | C19 | H12 | 108.5° | 109.5° |
| C19 | C20 | H13 | 108.6° | 109.5° |
| C19 | C20 | H14 | 108.6° | 109.5° |
| C19 | C17 | C18 | 121.3° | 120.0° |
| C19 | C17 | C16 | 120.4° | 119.9° |
| C17 | C19 | H11 | 108.5° | 109.5° |
| C17 | C19 | H12 | 108.5° | 109.5° |
| C20 | C21 | N5 | 176.5° | 179.9° |
| C21 | C20 | H13 | 108.6° | 109.4° |
| C21 | C20 | H14 | 108.6° | 109.4° |
| C18 | C17 | C16 | 118.3° | 120.1° |
| C17 | C18 | C13 | 120.7° | 119.9° |
| C17 | C18 | H10 | 119.6° | 120.1° |
| C17 | C16 | C15 | 121.2° | 120.1° |
| C17 | C16 | H9 | 119.4° | 119.9° |
| C18 | C13 | N4 | 118.7° | 120.1° |
| C18 | C13 | C14 | 120.3° | 119.8° |
| C13 | C18 | H10 | 119.6° | 120.0° |
| C12 | C11 | N4 | 110.2° | 109.9° |
| C11 | C12 | C9 | 106.9° | 106.9° |
| C12 | C11 | H3 | 124.9° | 125.1° |
| C11 | C12 | H5 | 126.6° | 126.5° |
| C11 | N4 | C13 | 124.7° | 125.0° |
| C11 | N4 | C8 | 107.7° | 109.9° |
| N4 | C11 | H3 | 124.9° | 125.0° |
| C12 | C9 | C8 | 107.2° | 106.2° |
| C12 | C9 | C10 | 135.5° | 135.0° |
| C9 | C12 | H5 | 126.5° | 126.6° |
| C22 | O1 | C6 | 117.5° | 117.0° |
| O1 | C22 | H15 | 109.5° | 109.5° |
| O1 | C22 | H16 | 109.4° | 109.5° |
| O1 | C22 | H17 | 109.4° | 109.5° |
| C16 | C15 | C14 | 120.5° | 120.1° |
| C16 | C15 | H8 | 119.7° | 119.9° |
| C15 | C16 | H9 | 119.4° | 119.9° |
| N4 | C13 | C14 | 121.0° | 120.1° |
| C13 | N4 | C8 | 127.6° | 125.0° |
| C13 | C14 | C15 | 118.9° | 119.9° |
| C13 | C14 | H1 | 120.6° | 120.0° |
| N4 | C8 | C9 | 108.0° | 107.1° |
| N4 | C8 | N2 | 127.9° | 134.3° |
| C8 | C9 | C10 | 117.2° | 118.8° |
| C9 | C8 | N2 | 124.0° | 118.6° |
| C9 | C10 | N3 | 120.8° | 118.6° |
| C9 | C10 | H4 | 119.6° | 120.7° |
| C8 | N2 | C7 | 113.4° | 120.4° |
| C10 | N3 | C7 | 117.8° | 121.1° |
| N3 | C10 | H4 | 119.6° | 120.7° |
| O1 | C6 | C5 | 124.8° | 120.1° |
| O1 | C6 | C1 | 114.8° | 120.0° |
| C15 | C14 | H1 | 120.5° | 120.1° |
| C14 | C15 | H8 | 119.8° | 120.0° |
| N2 | C7 | N3 | 126.7° | 122.4° |
| N2 | C7 | N1 | 118.0° | 118.8° |
| N3 | C7 | N1 | 115.3° | 118.8° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C5 | C6 | C1 | 120.4° | 119.9° |
| C6 | C5 | H2 | 120.3° | 119.9° |
| C5 | C4 | N1 | 122.9° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C4 | C5 | H2 | 120.3° | 120.0° |
| C23 | O2 | C1 | 113.8° | 117.0° |
| O2 | C23 | H18 | 109.5° | 109.5° |
| O2 | C23 | H19 | 109.4° | 109.5° |
| O2 | C23 | H20 | 109.5° | 109.5° |
| C7 | N1 | C4 | 132.9° | 120.0° |
| C7 | N1 | H6 | 113.5° | 120.0° |
| C6 | C1 | O2 | 120.0° | 120.0° |
| C6 | C1 | C2 | 119.6° | 120.0° |
| N1 | C4 | C3 | 116.4° | 120.0° |
| C4 | N1 | H6 | 113.6° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.0° |
| C4 | C3 | H7 | 120.3° | 120.0° |
| O2 | C1 | C2 | 120.4° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | O3 | 114.8° | 120.0° |
| C3 | C2 | O3 | 124.7° | 120.0° |
| C2 | C3 | H7 | 120.3° | 120.0° |
| C2 | O3 | C24 | 116.8° | 117.0° |
| O3 | C24 | H21 | 109.5° | 109.5° |
| O3 | C24 | H22 | 109.5° | 109.5° |
| O3 | C24 | H23 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.4° |
| H21 | C24 | H23 | 109.4° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C17 | H11 | 120.5° | 120.0° |
| C20 | C19 | C17 | H12 | 120.6° | 120.0° |
| C19 | C20 | C21 | H13 | 120.5° | 120.0° |
| C19 | C20 | C21 | H14 | 120.5° | 120.0° |
| C20 | C19 | C17 | C18 | 78.0° | 90.0° |
| C20 | C19 | C17 | C16 | 102.9° | 89.8° |
| C19 | C20 | C21 | N5 | 30.6° | 9.3° |
| C20 | C19 | H11 | H12 | 118.3° | 120.0° |
| C19 | C20 | H13 | H14 | 118.4° | 120.1° |
| C17 | C19 | C20 | C21 | 68.0° | 180.0° |
| C19 | C17 | C18 | C16 | 179.1° | 179.8° |
| C19 | C17 | C18 | C13 | 177.6° | 180.0° |
| C19 | C17 | C16 | C15 | 178.3° | 180.0° |
| C19 | C17 | C16 | H9 | 1.7° | 0.1° |
| C19 | C17 | C18 | H10 | 2.4° | 0.2° |
| C17 | C19 | H11 | H12 | 118.3° | 120.0° |
| C17 | C19 | C20 | H13 | 171.5° | 60.0° |
| C17 | C19 | C20 | H14 | 52.5° | 60.1° |
| C21 | C20 | C19 | H11 | 171.5° | 60.0° |
| C21 | C20 | C19 | H12 | 52.6° | 60.0° |
| C21 | C20 | H13 | H14 | 118.5° | 119.9° |
| C17 | C18 | C13 | H10 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.9° | 0.2° |
| C17 | C18 | C13 | N4 | 179.3° | 180.0° |
| C17 | C18 | C13 | C14 | 1.8° | 0.1° |
| C18 | C17 | C16 | H9 | 179.1° | 179.7° |
| C18 | C17 | C19 | H11 | 42.6° | 149.9° |
| C18 | C17 | C19 | H12 | 161.5° | 30.0° |
| C16 | C17 | C18 | C13 | 1.5° | 0.2° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C17 | C16 | C15 | H8 | 179.4° | 179.9° |
| C16 | C17 | C18 | H10 | 178.5° | 180.0° |
| C16 | C17 | C19 | H11 | 136.5° | 30.3° |
| C16 | C17 | C19 | H12 | 17.6° | 150.3° |
| C18 | C13 | N4 | C11 | 24.0° | 50.0° |
| C18 | C13 | N4 | C14 | 178.9° | 180.0° |
| C18 | C13 | N4 | C8 | 153.0° | 130.0° |
| C18 | C13 | C14 | C15 | 1.5° | 0.3° |
| C18 | C13 | C14 | H1 | 178.5° | 180.0° |
| N5 | C21 | C20 | H13 | 89.9° | 110.7° |
| N5 | C21 | C20 | H14 | 151.1° | 129.3° |
| C12 | C11 | N4 | H3 | 180.0° | 179.7° |
| C11 | C12 | C9 | H5 | 180.0° | 180.0° |
| C12 | C11 | N4 | C13 | 177.7° | 180.0° |
| C12 | C11 | N4 | C8 | 0.2° | 0.0° |
| C11 | C12 | C9 | C8 | 0.5° | 0.1° |
| C11 | C12 | C9 | C10 | 178.8° | 180.0° |
| N4 | C11 | C12 | C9 | 0.5° | 0.0° |
| C11 | N4 | C13 | C8 | 177.0° | 180.0° |
| C11 | N4 | C13 | C14 | 155.0° | 130.0° |
| C11 | N4 | C8 | C9 | 0.1° | 0.0° |
| C11 | N4 | C8 | N2 | 178.3° | 180.0° |
| N4 | C11 | C12 | H5 | 179.5° | 180.0° |
| C12 | C9 | C8 | N4 | 0.4° | 0.1° |
| C12 | C9 | C8 | C10 | 178.6° | 179.9° |
| C12 | C9 | C8 | N2 | 178.6° | 180.0° |
| C12 | C9 | C10 | N3 | 179.9° | 180.0° |
| C9 | C12 | C11 | H3 | 179.5° | 179.7° |
| C12 | C9 | C10 | H4 | 0.2° | 0.0° |
| C22 | O1 | C6 | C5 | 4.6° | 0.0° |
| C22 | O1 | C6 | C1 | 177.9° | 180.0° |
| O1 | C22 | H15 | H16 | 120.0° | 120.0° |
| O1 | C22 | H15 | H17 | 120.0° | 120.0° |
| O1 | C22 | H16 | H17 | 119.9° | 120.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.3° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | H1 | 179.2° | 180.0° |
| C13 | N4 | C8 | C9 | 177.3° | 179.9° |
| C13 | N4 | C8 | N2 | 0.9° | 0.0° |
| N4 | C13 | C14 | C15 | 179.6° | 179.7° |
| N4 | C13 | C14 | H1 | 0.4° | 0.0° |
| C13 | N4 | C11 | H3 | 2.3° | 0.2° |
| N4 | C13 | C18 | H10 | 0.8° | 0.2° |
| C14 | C13 | N4 | C8 | 28.1° | 50.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H8 | 179.2° | 179.7° |
| C14 | C13 | C18 | H10 | 178.2° | 179.7° |
| N4 | C8 | C9 | N2 | 178.2° | 179.9° |
| N4 | C8 | C9 | C10 | 179.0° | 180.0° |
| N4 | C8 | N2 | C7 | 179.1° | 180.0° |
| C8 | N4 | C11 | H3 | 179.8° | 179.7° |
| C8 | C9 | C10 | N3 | 2.0° | 0.1° |
| C9 | C8 | N2 | C7 | 3.0° | 0.1° |
| C8 | C9 | C10 | H4 | 177.9° | 179.9° |
| C8 | C9 | C12 | H5 | 179.5° | 179.9° |
| C10 | C9 | C8 | N2 | 2.7° | 0.1° |
| C9 | C10 | N3 | H4 | 180.0° | 180.0° |
| C9 | C10 | N3 | C7 | 1.8° | 0.1° |
| C10 | C9 | C12 | H5 | 1.3° | 0.0° |
| C8 | N2 | C7 | N3 | 2.8° | 0.1° |
| C8 | N2 | C7 | N1 | 179.4° | 180.0° |
| C10 | N3 | C7 | N2 | 2.3° | 0.1° |
| C10 | N3 | C7 | N1 | 179.9° | 179.9° |
| O1 | C6 | C5 | C1 | 177.4° | 180.0° |
| O1 | C6 | C5 | C4 | 179.5° | 180.0° |
| O1 | C6 | C1 | O2 | 3.6° | 0.0° |
| O1 | C6 | C1 | C2 | 179.7° | 180.0° |
| O1 | C6 | C5 | H2 | 0.5° | 0.1° |
| C6 | O1 | C22 | H15 | 180.0° | 179.9° |
| C6 | O1 | C22 | H16 | 60.0° | 60.0° |
| C6 | O1 | C22 | H17 | 60.0° | 60.0° |
| C14 | C15 | C16 | H9 | 179.4° | 179.9° |
| N2 | C7 | N3 | N1 | 177.8° | 179.8° |
| N2 | C7 | N1 | C4 | 6.3° | 174.5° |
| N2 | C7 | N1 | H6 | 173.7° | 5.5° |
| N3 | C7 | N1 | C4 | 171.7° | 5.7° |
| C7 | N3 | C10 | H4 | 178.2° | 179.9° |
| N3 | C7 | N1 | H6 | 8.3° | 174.4° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | N1 | 177.6° | 179.7° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C6 | C1 | O2 | 178.7° | 179.9° |
| C5 | C6 | C1 | C2 | 2.0° | 0.0° |
| C5 | C4 | N1 | C7 | 16.8° | 33.8° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C5 | C4 | N1 | C3 | 178.6° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | N1 | H6 | 163.2° | 146.2° |
| C5 | C4 | C3 | H7 | 179.9° | 180.0° |
| C23 | O2 | C1 | C6 | 81.4° | 90.0° |
| C23 | O2 | C1 | C2 | 95.2° | 90.0° |
| O2 | C23 | H18 | H19 | 120.0° | 120.0° |
| O2 | C23 | H18 | H20 | 120.0° | 120.0° |
| O2 | C23 | H19 | H20 | 120.0° | 120.0° |
| C7 | N1 | C4 | H6 | 180.0° | 179.9° |
| C7 | N1 | C4 | C3 | 164.5° | 146.5° |
| C6 | C1 | O2 | C2 | 176.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| C6 | C1 | C2 | O3 | 177.1° | 180.0° |
| C1 | C6 | C5 | H2 | 177.9° | 180.0° |
| N1 | C4 | C3 | C2 | 178.8° | 179.7° |
| N1 | C4 | C5 | H2 | 2.4° | 0.2° |
| N1 | C4 | C3 | H7 | 1.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C4 | C3 | C2 | O3 | 178.0° | 179.9° |
| C3 | C4 | C5 | H2 | 179.0° | 179.9° |
| C3 | C4 | N1 | H6 | 15.5° | 33.5° |
| O2 | C1 | C2 | C3 | 177.5° | 180.0° |
| O2 | C1 | C2 | O3 | 0.5° | 0.0° |
| C1 | O2 | C23 | H18 | 180.0° | 60.0° |
| C1 | O2 | C23 | H19 | 60.0° | 60.0° |
| C1 | O2 | C23 | H20 | 60.0° | 180.0° |
| C1 | C2 | C3 | O3 | 177.8° | 180.0° |
| C1 | C2 | O3 | C24 | 164.3° | 179.9° |
| C1 | C2 | C3 | H7 | 179.8° | 180.0° |
| C3 | C2 | O3 | C24 | 13.6° | 0.0° |
| O3 | C2 | C3 | H7 | 2.1° | 0.0° |
| C2 | O3 | C24 | H21 | 180.0° | 60.0° |
| C2 | O3 | C24 | H22 | 60.0° | 59.9° |
| C2 | O3 | C24 | H23 | 60.0° | 180.0° |
| O3 | C24 | H21 | H22 | 120.0° | 120.0° |
| O3 | C24 | H21 | H23 | 120.0° | 120.0° |
| O3 | C24 | H22 | H23 | 120.0° | 120.0° |
| H1 | C14 | C15 | H8 | 0.8° | 0.0° |
| H3 | C11 | C12 | H5 | 0.5° | 0.3° |
| H8 | C15 | C16 | H9 | 0.5° | 0.0° |
| H11 | C19 | C20 | H13 | 51.0° | 179.9° |
| H11 | C19 | C20 | H14 | 68.0° | 60.0° |
| H12 | C19 | C20 | H13 | 68.0° | 60.0° |
| H12 | C19 | C20 | H14 | 173.1° | 180.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| H21 | C24 | H22 | H23 | 120.0° | 120.0° |
