JL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| O31 | C26 | sing | 1.36Å | 1.34Å | |
| C13 | C17 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.23Å | |
| O15 | C14 | sing | 1.34Å | 1.24Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.46Å | |
| C29 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| O11 | C4 | sing | 1.35Å | 1.35Å | |
| C28 | CL | sing | 1.74Å | 1.72Å | |
| C28 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C7 | sing | 1.48Å | 1.44Å | |
| C4 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C8 | sing | 1.42Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.51Å | 1.53Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.52Å | |
| C6 | S5 | sing | 1.75Å | 1.69Å | Aromatic |
| C10 | C22 | sing | 1.53Å | 1.53Å | |
| C9 | N3 | sing | 1.34Å | 1.32Å | Aromatic |
| C9 | S5 | sing | 1.76Å | 1.64Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| O31 | H14 | sing | 0.97Å | 0.95Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| O15 | H19 | sing | 0.97Å | 0.95Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C23 | C17 | 119.9° | 120.0° |
| C23 | C20 | C19 | 120.0° | 120.0° |
| C20 | C23 | H8 | 120.1° | 120.0° |
| C23 | C20 | H21 | 120.0° | 120.0° |
| C23 | C17 | C13 | 119.6° | 120.0° |
| C23 | C17 | C18 | 120.4° | 120.0° |
| C17 | C23 | H8 | 120.0° | 120.0° |
| C20 | C19 | C21 | 120.1° | 120.0° |
| C20 | C19 | H20 | 120.0° | 120.0° |
| C19 | C20 | H21 | 120.0° | 120.0° |
| O31 | C26 | C27 | 119.8° | 120.0° |
| O31 | C26 | C28 | 120.2° | 119.9° |
| C26 | O31 | H14 | 109.5° | 114.0° |
| C17 | C13 | C12 | 111.2° | 109.5° |
| C13 | C17 | C18 | 120.0° | 120.0° |
| C17 | C13 | H3 | 109.0° | 109.4° |
| C17 | C13 | H4 | 109.0° | 109.5° |
| C13 | C12 | C14 | 104.1° | 109.5° |
| C13 | C12 | O11 | 109.0° | 109.5° |
| C12 | C13 | H3 | 109.0° | 109.5° |
| C12 | C13 | H4 | 109.1° | 109.5° |
| C13 | C12 | H18 | 109.4° | 109.4° |
| C17 | C18 | C21 | 119.8° | 120.0° |
| C17 | C18 | H7 | 120.1° | 120.0° |
| C26 | C27 | C29 | 119.9° | 120.1° |
| C27 | C26 | C28 | 120.0° | 120.1° |
| C26 | C27 | H9 | 120.0° | 120.0° |
| C27 | C29 | C24 | 119.9° | 119.9° |
| C29 | C27 | H9 | 120.0° | 119.9° |
| C27 | C29 | H10 | 120.0° | 120.0° |
| O16 | C14 | O15 | 120.0° | 120.0° |
| O16 | C14 | C12 | 119.3° | 120.0° |
| O15 | C14 | C12 | 120.4° | 120.0° |
| C14 | O15 | H19 | 109.5° | 117.0° |
| C14 | C12 | O11 | 115.4° | 109.5° |
| C14 | C12 | H18 | 108.9° | 109.5° |
| C26 | C28 | CL | 120.2° | 120.0° |
| C26 | C28 | C25 | 120.0° | 120.0° |
| C19 | C21 | C18 | 119.8° | 120.0° |
| C19 | C21 | H5 | 120.1° | 120.0° |
| C21 | C19 | H20 | 120.0° | 120.0° |
| C12 | O11 | C4 | 112.9° | 117.0° |
| O11 | C12 | H18 | 109.8° | 109.5° |
| C29 | C24 | C25 | 120.3° | 119.8° |
| C29 | C24 | C7 | 120.0° | 120.1° |
| C24 | C29 | H10 | 120.1° | 120.0° |
| C18 | C21 | H5 | 120.1° | 120.0° |
| C21 | C18 | H7 | 120.1° | 119.9° |
| O11 | C4 | N1 | 120.4° | 120.5° |
| O11 | C4 | C8 | 120.2° | 120.5° |
| CL | C28 | C25 | 119.9° | 120.0° |
| C28 | C25 | C24 | 119.9° | 119.9° |
| C28 | C25 | C30 | 120.0° | 120.0° |
| C25 | C24 | C7 | 119.7° | 120.1° |
| C24 | C25 | C30 | 120.1° | 120.0° |
| C24 | C7 | C8 | 124.7° | 122.8° |
| C24 | C7 | C6 | 123.6° | 122.8° |
| N1 | C4 | C8 | 119.4° | 119.0° |
| C4 | N1 | C2 | 120.2° | 121.2° |
| C4 | C8 | C7 | 129.2° | 130.4° |
| C4 | C8 | C9 | 119.3° | 117.6° |
| C25 | C30 | H11 | 109.5° | 109.5° |
| C25 | C30 | H12 | 109.5° | 109.5° |
| C25 | C30 | H13 | 109.4° | 109.5° |
| N1 | C2 | N3 | 121.0° | 122.1° |
| N1 | C2 | H6 | 119.5° | 119.0° |
| C8 | C7 | C6 | 111.7° | 114.4° |
| C7 | C8 | C9 | 111.5° | 112.0° |
| C7 | C6 | C10 | 123.6° | 124.3° |
| C7 | C6 | S5 | 111.8° | 111.3° |
| C8 | C9 | N3 | 119.8° | 119.1° |
| C8 | C9 | S5 | 112.3° | 109.8° |
| C2 | N3 | C9 | 120.4° | 121.0° |
| N3 | C2 | H6 | 119.5° | 118.9° |
| C10 | C6 | S5 | 124.6° | 124.3° |
| C6 | C10 | C22 | 111.0° | 109.5° |
| C6 | C10 | H1 | 109.1° | 109.4° |
| C6 | C10 | H2 | 109.1° | 109.5° |
| C6 | S5 | C9 | 92.6° | 92.4° |
| C22 | C10 | H1 | 109.1° | 109.5° |
| C22 | C10 | H2 | 109.1° | 109.5° |
| C10 | C22 | H15 | 109.5° | 109.5° |
| C10 | C22 | H16 | 109.5° | 109.5° |
| C10 | C22 | H17 | 109.4° | 109.5° |
| N3 | C9 | S5 | 127.8° | 131.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H11 | C30 | H12 | 109.4° | 109.5° |
| H11 | C30 | H13 | 109.5° | 109.4° |
| H12 | C30 | H13 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C23 | C17 | H8 | 180.0° | 180.0° |
| C23 | C20 | C19 | H21 | 180.0° | 179.9° |
| C20 | C23 | C17 | C13 | 179.7° | 180.0° |
| C20 | C23 | C17 | C18 | 0.4° | 0.3° |
| C23 | C20 | C19 | C21 | 0.2° | 0.3° |
| C23 | C20 | C19 | H20 | 179.8° | 180.0° |
| C17 | C23 | C20 | C19 | 0.2° | 0.0° |
| C23 | C17 | C13 | C18 | 179.2° | 179.7° |
| C23 | C17 | C13 | C12 | 161.5° | 90.3° |
| C23 | C17 | C18 | C21 | 0.6° | 0.3° |
| C23 | C17 | C13 | H3 | 78.2° | 29.7° |
| C23 | C17 | C13 | H4 | 41.3° | 149.7° |
| C23 | C17 | C18 | H7 | 179.4° | 179.7° |
| C17 | C23 | C20 | H21 | 179.8° | 179.9° |
| C20 | C19 | C21 | H20 | 180.0° | 179.7° |
| C20 | C19 | C21 | C18 | 0.4° | 0.3° |
| C20 | C19 | C21 | H5 | 179.7° | 179.7° |
| C19 | C20 | C23 | H8 | 179.8° | 180.0° |
| O31 | C26 | C27 | C28 | 179.8° | 179.2° |
| O31 | C26 | C27 | C29 | 179.4° | 179.9° |
| O31 | C26 | C28 | CL | 0.9° | 0.3° |
| O31 | C26 | C28 | C25 | 179.3° | 179.7° |
| O31 | C26 | C27 | H9 | 0.6° | 0.8° |
| C17 | C13 | C12 | H3 | 120.3° | 120.0° |
| C17 | C13 | C12 | H4 | 120.3° | 120.0° |
| C17 | C13 | C12 | C14 | 168.1° | 175.0° |
| C17 | C13 | C12 | O11 | 68.2° | 65.0° |
| C13 | C17 | C18 | C21 | 179.8° | 180.0° |
| C17 | C13 | H3 | H4 | 119.2° | 119.9° |
| C13 | C17 | C18 | H7 | 0.2° | 0.0° |
| C13 | C17 | C23 | H8 | 0.4° | 0.0° |
| C17 | C13 | C12 | H18 | 51.9° | 55.0° |
| C12 | C13 | C17 | C18 | 19.2° | 90.0° |
| C13 | C12 | C14 | O16 | 81.2° | 115.0° |
| C13 | C12 | C14 | O15 | 93.9° | 65.0° |
| C13 | C12 | C14 | O11 | 119.4° | 120.0° |
| C13 | C12 | C14 | H18 | 116.6° | 120.0° |
| C13 | C12 | O11 | H18 | 119.8° | 120.0° |
| C13 | C12 | O11 | C4 | 174.9° | 150.0° |
| C12 | C13 | H3 | H4 | 119.2° | 120.0° |
| C17 | C18 | C21 | C19 | 0.6° | 0.0° |
| C17 | C18 | C21 | H7 | 180.0° | 179.9° |
| C18 | C17 | C13 | H3 | 101.0° | 150.0° |
| C18 | C17 | C13 | H4 | 139.5° | 30.0° |
| C17 | C18 | C21 | H5 | 179.5° | 180.0° |
| C18 | C17 | C23 | H8 | 179.6° | 179.7° |
| C26 | C27 | C29 | H9 | 180.0° | 179.3° |
| C26 | C27 | C29 | C24 | 0.2° | 0.4° |
| C27 | C26 | C28 | CL | 179.3° | 179.5° |
| C27 | C26 | C28 | C25 | 0.5° | 0.6° |
| C26 | C27 | C29 | H10 | 179.8° | 179.4° |
| C27 | C26 | O31 | H14 | 180.0° | 90.0° |
| C29 | C27 | C26 | C28 | 0.5° | 0.8° |
| C27 | C29 | C24 | H10 | 180.0° | 179.9° |
| C27 | C29 | C24 | C25 | 0.0° | 0.1° |
| C27 | C29 | C24 | C7 | 178.7° | 179.8° |
| O16 | C14 | O15 | C12 | 175.1° | 180.0° |
| O16 | C14 | C12 | O11 | 159.3° | 5.0° |
| O16 | C14 | C12 | H18 | 35.3° | 125.0° |
| O16 | C14 | O15 | H19 | 0.0° | 0.0° |
| O15 | C14 | C12 | O11 | 25.5° | 175.0° |
| O15 | C14 | C12 | H18 | 149.5° | 55.0° |
| C14 | C12 | O11 | H18 | 123.5° | 120.0° |
| C14 | C12 | O11 | C4 | 58.1° | 90.0° |
| C14 | C12 | C13 | H3 | 71.6° | 65.0° |
| C14 | C12 | C13 | H4 | 47.9° | 55.0° |
| C12 | C14 | O15 | H19 | 175.1° | 180.0° |
| C26 | C28 | CL | C25 | 179.8° | 180.0° |
| C26 | C28 | C25 | C24 | 0.3° | 0.1° |
| C26 | C28 | C25 | C30 | 179.5° | 180.0° |
| C28 | C26 | C27 | H9 | 179.5° | 180.0° |
| C28 | C26 | O31 | H14 | 0.2° | 89.2° |
| C19 | C21 | C18 | H5 | 180.0° | 180.0° |
| C19 | C21 | C18 | H7 | 179.5° | 180.0° |
| C21 | C19 | C20 | H21 | 179.8° | 179.6° |
| C12 | O11 | C4 | N1 | 0.4° | 0.1° |
| C12 | O11 | C4 | C8 | 180.0° | 179.8° |
| O11 | C12 | C13 | H3 | 52.1° | 55.0° |
| O11 | C12 | C13 | H4 | 171.6° | 175.0° |
| C29 | C24 | C25 | C28 | 0.1° | 0.2° |
| C29 | C24 | C25 | C7 | 178.7° | 179.7° |
| C29 | C24 | C25 | C30 | 179.3° | 179.7° |
| C29 | C24 | C7 | C8 | 70.7° | 90.3° |
| C29 | C24 | C7 | C6 | 109.6° | 89.7° |
| C24 | C29 | C27 | H9 | 179.8° | 179.7° |
| C18 | C21 | C19 | H20 | 179.6° | 180.0° |
| O11 | C4 | N1 | C8 | 179.6° | 179.7° |
| O11 | C4 | N1 | C2 | 179.4° | 180.0° |
| O11 | C4 | C8 | C7 | 0.0° | 0.2° |
| O11 | C4 | C8 | C9 | 179.8° | 179.8° |
| C4 | O11 | C12 | H18 | 65.4° | 30.0° |
| CL | C28 | C25 | C24 | 179.5° | 180.0° |
| CL | C28 | C25 | C30 | 0.3° | 0.1° |
| C28 | C25 | C24 | C30 | 179.2° | 179.9° |
| C28 | C25 | C24 | C7 | 178.6° | 179.9° |
| C28 | C25 | C30 | H11 | 89.6° | 90.1° |
| C28 | C25 | C30 | H12 | 150.4° | 30.0° |
| C28 | C25 | C30 | H13 | 30.4° | 150.0° |
| C25 | C24 | C7 | C8 | 110.6° | 90.0° |
| C25 | C24 | C7 | C6 | 69.1° | 90.0° |
| C25 | C24 | C29 | H10 | 179.9° | 179.9° |
| C24 | C25 | C30 | H11 | 89.6° | 90.0° |
| C24 | C25 | C30 | H12 | 30.4° | 149.9° |
| C24 | C25 | C30 | H13 | 150.4° | 30.0° |
| C24 | C7 | C8 | C4 | 0.6° | 0.1° |
| C7 | C24 | C25 | C30 | 0.6° | 0.0° |
| C24 | C7 | C8 | C6 | 179.7° | 180.0° |
| C24 | C7 | C8 | C9 | 179.5° | 179.9° |
| C24 | C7 | C6 | C10 | 0.5° | 0.0° |
| C24 | C7 | C6 | S5 | 179.1° | 179.8° |
| C7 | C24 | C29 | H10 | 1.4° | 0.4° |
| N1 | C4 | C8 | C7 | 179.6° | 179.9° |
| N1 | C4 | C8 | C9 | 0.6° | 0.1° |
| C4 | N1 | C2 | N3 | 0.5° | 0.3° |
| C4 | N1 | C2 | H6 | 179.5° | 179.9° |
| C8 | C4 | N1 | C2 | 1.0° | 0.2° |
| C4 | C8 | C7 | C9 | 179.8° | 180.0° |
| C4 | C8 | C7 | C6 | 179.7° | 179.9° |
| C4 | C8 | C9 | N3 | 0.4° | 0.0° |
| C4 | C8 | C9 | S5 | 179.8° | 180.0° |
| C25 | C30 | H11 | H12 | 120.0° | 120.1° |
| C25 | C30 | H11 | H13 | 120.0° | 120.0° |
| C25 | C30 | H12 | H13 | 120.0° | 120.0° |
| N1 | C2 | N3 | H6 | 180.0° | 179.8° |
| N1 | C2 | N3 | C9 | 0.5° | 0.2° |
| C8 | C7 | C6 | C10 | 179.9° | 180.0° |
| C8 | C7 | C6 | S5 | 0.6° | 0.2° |
| C7 | C8 | C9 | N3 | 179.4° | 180.0° |
| C7 | C8 | C9 | S5 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C10 | S5 | 179.5° | 179.8° |
| C7 | C6 | C10 | C22 | 156.4° | 90.3° |
| C7 | C6 | S5 | C9 | 0.7° | 0.2° |
| C7 | C6 | C10 | H1 | 83.4° | 149.8° |
| C7 | C6 | C10 | H2 | 36.2° | 29.8° |
| C8 | C9 | N3 | C2 | 1.0° | 0.1° |
| C8 | C9 | S5 | C6 | 0.6° | 0.1° |
| C8 | C9 | N3 | S5 | 179.8° | 180.0° |
| C2 | N3 | C9 | S5 | 179.2° | 179.9° |
| C6 | C10 | C22 | H1 | 120.2° | 120.0° |
| C6 | C10 | C22 | H2 | 120.2° | 120.0° |
| C10 | C6 | S5 | C9 | 179.8° | 180.0° |
| C6 | C10 | H1 | H2 | 119.3° | 120.0° |
| C6 | C10 | C22 | H15 | 180.0° | 60.0° |
| C6 | C10 | C22 | H16 | 60.0° | 59.9° |
| C6 | C10 | C22 | H17 | 60.0° | 180.0° |
| S5 | C6 | C10 | C22 | 24.1° | 90.0° |
| C6 | S5 | C9 | N3 | 179.2° | 179.9° |
| S5 | C6 | C10 | H1 | 96.1° | 30.0° |
| S5 | C6 | C10 | H2 | 144.3° | 150.0° |
| C22 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | C22 | H15 | H16 | 120.0° | 120.0° |
| C10 | C22 | H15 | H17 | 120.0° | 120.0° |
| C10 | C22 | H16 | H17 | 120.0° | 120.0° |
| C9 | N3 | C2 | H6 | 179.5° | 180.0° |
| H1 | C10 | C22 | H15 | 59.8° | 179.9° |
| H1 | C10 | C22 | H16 | 179.8° | 60.0° |
| H1 | C10 | C22 | H17 | 60.2° | 60.0° |
| H2 | C10 | C22 | H15 | 59.8° | 60.0° |
| H2 | C10 | C22 | H16 | 60.2° | 180.0° |
| H2 | C10 | C22 | H17 | 179.8° | 60.0° |
| H3 | C13 | C12 | H18 | 172.1° | 175.0° |
| H4 | C13 | C12 | H18 | 68.4° | 65.0° |
| H5 | C21 | C18 | H7 | 0.5° | 0.0° |
| H5 | C21 | C19 | H20 | 0.4° | 0.0° |
| H8 | C23 | C20 | H21 | 0.2° | 0.0° |
| H9 | C27 | C29 | H10 | 0.3° | 0.2° |
| H11 | C30 | H12 | H13 | 120.0° | 120.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
| H20 | C19 | C20 | H21 | 0.2° | 0.1° |
