JLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | doub | 1.32Å | 1.36Å | Aromatic |
| N16 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C11 | sing | 1.39Å | 1.40Å | |
| N19 | C23 | sing | 1.39Å | 1.40Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C28 | sing | 1.43Å | 1.51Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | N27 | trip | 1.14Å | 1.17Å | |
| C13 | O17 | sing | 1.36Å | 1.36Å | |
| C21 | O26 | sing | 1.36Å | 1.43Å | |
| O17 | C18 | sing | 1.43Å | 1.39Å | |
| O26 | C41 | sing | 1.43Å | 1.42Å | |
| C42 | C41 | sing | 1.51Å | 1.52Å | |
| C42 | C43 | doub | 1.31Å | 1.36Å | |
| C45 | C43 | sing | 1.51Å | 1.50Å | |
| C43 | C44 | sing | 1.51Å | 1.49Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| N19 | H6 | sing | 0.97Å | 1.00Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C41 | H10 | sing | 1.09Å | 1.10Å | |
| C41 | H11 | sing | 1.09Å | 1.10Å | |
| C42 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| C44 | H15 | sing | 1.09Å | 1.10Å | |
| C45 | H16 | sing | 1.09Å | 1.10Å | |
| C45 | H17 | sing | 1.09Å | 1.10Å | |
| C45 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C11 | 120.9° | 120.9° |
| N16 | C15 | C14 | 120.1° | 119.2° |
| N16 | C15 | H2 | 119.9° | 120.3° |
| N16 | C11 | N19 | 118.3° | 119.2° |
| N16 | C11 | N12 | 120.7° | 121.6° |
| C25 | C24 | C23 | 120.7° | 120.2° |
| C24 | C25 | C20 | 120.0° | 119.9° |
| C25 | C24 | H8 | 119.7° | 119.9° |
| C24 | C25 | H9 | 120.0° | 120.0° |
| C24 | C23 | N19 | 117.2° | 119.9° |
| C24 | C23 | C22 | 118.6° | 120.3° |
| C23 | C24 | H8 | 119.7° | 119.9° |
| C11 | N19 | C23 | 127.2° | 120.0° |
| N19 | C11 | N12 | 121.0° | 119.2° |
| C11 | N19 | H6 | 116.4° | 119.9° |
| N19 | C23 | C22 | 124.2° | 119.8° |
| C23 | N19 | H6 | 116.4° | 120.0° |
| C15 | C14 | C13 | 117.3° | 118.5° |
| C15 | C14 | H1 | 121.4° | 120.7° |
| C14 | C15 | H2 | 120.0° | 120.4° |
| C25 | C20 | C28 | 119.1° | 120.1° |
| C25 | C20 | C21 | 120.2° | 119.8° |
| C20 | C25 | H9 | 120.0° | 120.0° |
| C11 | N12 | C13 | 120.8° | 120.6° |
| C23 | C22 | C21 | 121.4° | 120.0° |
| C23 | C22 | H7 | 119.3° | 120.1° |
| C14 | C13 | N12 | 120.3° | 119.0° |
| C14 | C13 | O17 | 120.4° | 120.5° |
| C13 | C14 | H1 | 121.4° | 120.7° |
| C28 | C20 | C21 | 120.7° | 120.1° |
| C20 | C28 | N27 | 175.4° | 180.0° |
| C20 | C21 | C22 | 119.1° | 119.8° |
| C20 | C21 | O26 | 118.4° | 120.1° |
| N12 | C13 | O17 | 119.3° | 120.5° |
| C22 | C21 | O26 | 122.5° | 120.1° |
| C21 | C22 | H7 | 119.3° | 119.9° |
| C13 | O17 | C18 | 118.1° | 117.0° |
| C21 | O26 | C41 | 124.5° | 117.0° |
| O17 | C18 | H3 | 109.5° | 109.5° |
| O17 | C18 | H4 | 109.4° | 109.5° |
| O17 | C18 | H5 | 109.5° | 109.4° |
| O26 | C41 | C42 | 121.0° | 109.4° |
| O26 | C41 | H10 | 106.5° | 109.5° |
| O26 | C41 | H11 | 106.5° | 109.5° |
| C41 | C42 | C43 | 122.1° | 120.0° |
| C42 | C41 | H10 | 106.5° | 109.5° |
| C42 | C41 | H11 | 106.5° | 109.4° |
| C41 | C42 | H12 | 119.0° | 120.0° |
| C42 | C43 | C45 | 119.3° | 120.0° |
| C42 | C43 | C44 | 121.9° | 120.0° |
| C43 | C42 | H12 | 119.0° | 120.0° |
| C45 | C43 | C44 | 118.8° | 119.9° |
| C43 | C45 | H16 | 109.5° | 109.4° |
| C43 | C45 | H17 | 109.4° | 109.4° |
| C43 | C45 | H18 | 109.5° | 109.5° |
| C43 | C44 | H13 | 109.5° | 109.5° |
| C43 | C44 | H14 | 109.4° | 109.5° |
| C43 | C44 | H15 | 109.5° | 109.4° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H3 | C18 | H5 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.4° |
| H10 | C41 | H11 | 109.5° | 109.5° |
| H13 | C44 | H14 | 109.5° | 109.5° |
| H13 | C44 | H15 | 109.4° | 109.5° |
| H14 | C44 | H15 | 109.5° | 109.5° |
| H16 | C45 | H17 | 109.5° | 109.4° |
| H16 | C45 | H18 | 109.5° | 109.5° |
| H17 | C45 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N16 | C11 | N19 | 178.7° | 179.8° |
| N16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | N16 | C11 | N12 | 0.2° | 0.0° |
| N16 | C15 | C14 | C13 | 0.4° | 0.0° |
| N16 | C15 | C14 | H1 | 179.6° | 180.0° |
| N16 | C11 | N19 | N12 | 178.5° | 179.7° |
| N16 | C11 | N19 | C23 | 156.3° | 5.4° |
| C11 | N16 | C15 | C14 | 0.2° | 0.0° |
| N16 | C11 | N12 | C13 | 0.5° | 0.0° |
| C11 | N16 | C15 | H2 | 179.8° | 180.0° |
| N16 | C11 | N19 | H6 | 23.7° | 174.5° |
| C25 | C24 | C23 | H8 | 180.0° | 179.5° |
| C25 | C24 | C23 | N19 | 179.7° | 179.8° |
| C24 | C25 | C20 | H9 | 180.0° | 179.5° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C24 | C25 | C20 | C28 | 179.6° | 179.7° |
| C24 | C25 | C20 | C21 | 0.3° | 0.5° |
| C24 | C23 | N19 | C11 | 175.9° | 33.8° |
| C24 | C23 | N19 | C22 | 179.7° | 179.9° |
| C23 | C24 | C25 | C20 | 0.2° | 0.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | N19 | H6 | 4.1° | 146.3° |
| C24 | C23 | C22 | H7 | 179.9° | 179.9° |
| C23 | C24 | C25 | H9 | 179.8° | 180.0° |
| C11 | N19 | C23 | H6 | 180.0° | 179.9° |
| C11 | N19 | C23 | C22 | 4.4° | 146.3° |
| N19 | C11 | N12 | C13 | 178.9° | 179.7° |
| C23 | N19 | C11 | N12 | 25.3° | 174.8° |
| N19 | C23 | C22 | C21 | 179.6° | 180.0° |
| N19 | C23 | C22 | H7 | 0.4° | 0.0° |
| N19 | C23 | C24 | H8 | 0.3° | 0.3° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 0.7° | 0.0° |
| C15 | C14 | C13 | O17 | 179.3° | 180.0° |
| C25 | C20 | C28 | C21 | 179.3° | 179.7° |
| C25 | C20 | C21 | C22 | 0.4° | 0.3° |
| C25 | C20 | C28 | N27 | 110.5° | 150.7° |
| C25 | C20 | C21 | O26 | 179.0° | 179.8° |
| C20 | C25 | C24 | H8 | 179.8° | 180.0° |
| C11 | N12 | C13 | C14 | 0.7° | 0.0° |
| C11 | N12 | C13 | O17 | 179.3° | 180.0° |
| N12 | C11 | N19 | H6 | 154.7° | 5.3° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | H7 | 180.0° | 180.0° |
| C23 | C22 | C21 | O26 | 179.1° | 180.0° |
| C22 | C23 | N19 | H6 | 175.6° | 33.6° |
| C22 | C23 | C24 | H8 | 180.0° | 179.8° |
| C14 | C13 | N12 | O17 | 180.0° | 180.0° |
| C14 | C13 | O17 | C18 | 171.7° | 180.0° |
| C13 | C14 | C15 | H2 | 179.6° | 180.0° |
| C28 | C20 | C21 | C22 | 179.6° | 180.0° |
| C28 | C20 | C21 | O26 | 0.3° | 0.1° |
| C28 | C20 | C25 | H9 | 0.4° | 0.3° |
| C20 | C21 | C22 | O26 | 179.3° | 179.9° |
| C21 | C20 | C28 | N27 | 70.2° | 29.0° |
| C20 | C21 | O26 | C41 | 178.7° | 180.0° |
| C20 | C21 | C22 | H7 | 179.8° | 180.0° |
| C21 | C20 | C25 | H9 | 179.7° | 180.0° |
| N12 | C13 | O17 | C18 | 8.3° | 0.1° |
| N12 | C13 | C14 | H1 | 179.3° | 180.0° |
| C22 | C21 | O26 | C41 | 2.0° | 0.1° |
| O17 | C13 | C14 | H1 | 0.7° | 0.0° |
| C13 | O17 | C18 | H3 | 180.0° | 59.9° |
| C13 | O17 | C18 | H4 | 60.0° | 60.1° |
| C13 | O17 | C18 | H5 | 60.0° | 180.0° |
| C21 | O26 | C41 | C42 | 64.7° | 180.0° |
| O26 | C21 | C22 | H7 | 0.9° | 0.0° |
| C21 | O26 | C41 | H10 | 173.7° | 60.0° |
| C21 | O26 | C41 | H11 | 56.9° | 60.1° |
| O17 | C18 | H3 | H4 | 120.0° | 120.0° |
| O17 | C18 | H3 | H5 | 120.0° | 120.0° |
| O17 | C18 | H4 | H5 | 120.0° | 119.9° |
| O26 | C41 | C42 | H10 | 121.6° | 120.0° |
| O26 | C41 | C42 | H11 | 121.6° | 120.0° |
| O26 | C41 | C42 | C43 | 100.5° | 135.8° |
| O26 | C41 | H10 | H11 | 114.8° | 120.0° |
| O26 | C41 | C42 | H12 | 79.5° | 44.3° |
| C41 | C42 | C43 | H12 | 180.0° | 180.0° |
| C41 | C42 | C43 | C45 | 166.6° | 174.2° |
| C41 | C42 | C43 | C44 | 13.9° | 5.7° |
| C42 | C41 | H10 | H11 | 114.8° | 120.0° |
| C42 | C43 | C45 | C44 | 179.5° | 179.9° |
| C43 | C42 | C41 | H10 | 21.1° | 104.2° |
| C43 | C42 | C41 | H11 | 137.9° | 15.8° |
| C42 | C43 | C44 | H13 | 180.0° | 91.4° |
| C42 | C43 | C44 | H14 | 60.0° | 148.5° |
| C42 | C43 | C44 | H15 | 60.0° | 28.5° |
| C42 | C43 | C45 | H16 | 180.0° | 0.1° |
| C42 | C43 | C45 | H17 | 60.0° | 120.0° |
| C42 | C43 | C45 | H18 | 60.0° | 120.0° |
| C45 | C43 | C42 | H12 | 13.4° | 5.8° |
| C45 | C43 | C44 | H13 | 0.5° | 88.5° |
| C45 | C43 | C44 | H14 | 120.5° | 31.5° |
| C45 | C43 | C44 | H15 | 119.5° | 151.5° |
| C43 | C45 | H16 | H17 | 120.0° | 119.9° |
| C43 | C45 | H16 | H18 | 120.0° | 120.0° |
| C43 | C45 | H17 | H18 | 120.0° | 120.0° |
| C44 | C43 | C42 | H12 | 166.1° | 174.3° |
| C43 | C44 | H13 | H14 | 120.0° | 120.0° |
| C43 | C44 | H13 | H15 | 120.0° | 119.9° |
| C43 | C44 | H14 | H15 | 120.0° | 119.9° |
| C44 | C43 | C45 | H16 | 0.5° | 180.0° |
| C44 | C43 | C45 | H17 | 119.5° | 60.1° |
| C44 | C43 | C45 | H18 | 120.5° | 60.0° |
| H1 | C14 | C15 | H2 | 0.4° | 0.0° |
| H3 | C18 | H4 | H5 | 120.0° | 120.0° |
| H8 | C24 | C25 | H9 | 0.2° | 0.5° |
| H10 | C41 | C42 | H12 | 158.9° | 75.8° |
| H11 | C41 | C42 | H12 | 42.1° | 164.2° |
| H13 | C44 | H14 | H15 | 120.0° | 120.0° |
| H16 | C45 | H17 | H18 | 120.0° | 120.0° |
