JL6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.49Å | |
| N2 | C6 | sing | 1.31Å | 1.32Å | Aromatic |
| C3 | O17 | doub | 1.22Å | 1.21Å | |
| C3 | N8 | sing | 1.35Å | 1.35Å | |
| N4 | C13 | sing | 1.48Å | 1.49Å | |
| N4 | C15 | sing | 1.49Å | 1.45Å | |
| N4 | C9 | sing | 1.39Å | 1.38Å | |
| C5 | N10 | sing | 1.39Å | 1.39Å | |
| C5 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C11 | sing | 1.53Å | 1.54Å | |
| C7 | C12 | sing | 1.53Å | 1.54Å | |
| N8 | C16 | sing | 1.47Å | 1.46Å | |
| C9 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C21 | sing | 1.40Å | 1.39Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C16 | sing | 1.54Å | 1.54Å | |
| N14 | C28 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C23 | sing | 1.55Å | 1.56Å | |
| C16 | C23 | sing | 1.55Å | 1.57Å | |
| N18 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| N19 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 119.8° | 120.4° |
| N2 | C1 | C3 | 117.2° | 119.8° |
| C1 | N2 | C6 | 122.4° | 121.8° |
| C5 | C1 | C3 | 123.0° | 119.8° |
| C1 | C5 | N10 | 114.1° | 120.6° |
| C1 | C5 | C20 | 120.3° | 118.9° |
| C1 | C3 | O17 | 121.4° | 120.0° |
| C1 | C3 | N8 | 117.0° | 120.0° |
| N2 | C6 | C7 | 110.6° | 119.5° |
| N2 | C6 | C22 | 121.2° | 121.1° |
| O17 | C3 | N8 | 121.5° | 120.0° |
| C3 | N8 | C16 | 123.1° | 120.0° |
| C3 | N8 | H11 | 118.4° | 120.0° |
| C13 | N4 | C15 | 115.8° | 105.8° |
| C13 | N4 | C9 | 121.1° | 111.0° |
| N4 | C13 | C16 | 100.0° | 107.1° |
| N4 | C13 | H2 | 111.8° | 109.9° |
| N4 | C13 | H3 | 111.8° | 110.1° |
| C15 | N4 | C9 | 122.9° | 111.0° |
| N4 | C15 | C23 | 100.1° | 103.2° |
| N4 | C15 | H4 | 111.8° | 110.7° |
| N4 | C15 | H5 | 111.7° | 110.8° |
| N4 | C9 | C27 | 119.5° | 119.7° |
| N4 | C9 | N14 | 118.5° | 119.7° |
| N10 | C5 | C20 | 125.5° | 120.6° |
| C5 | N10 | C21 | 122.9° | 120.0° |
| C5 | N10 | H12 | 118.6° | 120.0° |
| C5 | C20 | C22 | 118.0° | 118.4° |
| C5 | C20 | H6 | 121.0° | 120.8° |
| C7 | C6 | C22 | 128.2° | 119.4° |
| C6 | C7 | C11 | 110.3° | 117.6° |
| C6 | C7 | C12 | 122.2° | 117.5° |
| C6 | C7 | H1 | 117.1° | 115.5° |
| C6 | C22 | C20 | 118.2° | 119.5° |
| C6 | C22 | H7 | 120.9° | 120.2° |
| C11 | C7 | C12 | 59.8° | 60.0° |
| C7 | C11 | C12 | 60.0° | 60.0° |
| C11 | C7 | H1 | 116.7° | 117.5° |
| C7 | C11 | H13 | 120.0° | 117.5° |
| C7 | C11 | H14 | 120.0° | 117.5° |
| C7 | C12 | C11 | 60.2° | 60.0° |
| C12 | C7 | H1 | 116.7° | 117.5° |
| C7 | C12 | H15 | 120.0° | 117.5° |
| C7 | C12 | H16 | 120.0° | 117.5° |
| N8 | C16 | C13 | 116.0° | 110.3° |
| N8 | C16 | C23 | 113.2° | 110.3° |
| C16 | N8 | H11 | 118.5° | 120.0° |
| N8 | C16 | H17 | 108.5° | 110.2° |
| C27 | C9 | N14 | 121.9° | 120.6° |
| C9 | C27 | C29 | 116.6° | 119.1° |
| C9 | C27 | H21 | 121.7° | 120.5° |
| C9 | N14 | C28 | 121.8° | 121.6° |
| N10 | C21 | C25 | 120.2° | 120.9° |
| N10 | C21 | C26 | 118.6° | 120.9° |
| C21 | N10 | H12 | 118.5° | 120.1° |
| C12 | C11 | H13 | 120.0° | 117.6° |
| C12 | C11 | H14 | 120.0° | 117.5° |
| C11 | C12 | H15 | 119.9° | 117.6° |
| C11 | C12 | H16 | 120.0° | 117.5° |
| C13 | C16 | C23 | 104.0° | 105.2° |
| C16 | C13 | H2 | 111.8° | 109.9° |
| C16 | C13 | H3 | 111.8° | 109.9° |
| C13 | C16 | H17 | 107.6° | 110.3° |
| N14 | C28 | C30 | 120.5° | 120.8° |
| N14 | C28 | H10 | 119.7° | 119.6° |
| C15 | C23 | C16 | 100.3° | 102.9° |
| C23 | C15 | H4 | 111.8° | 110.7° |
| C23 | C15 | H5 | 111.8° | 110.6° |
| C15 | C23 | H18 | 111.7° | 110.7° |
| C15 | C23 | H19 | 111.7° | 110.7° |
| C23 | C16 | H17 | 107.2° | 110.4° |
| C16 | C23 | H18 | 111.7° | 110.7° |
| C16 | C23 | H19 | 111.7° | 110.8° |
| C24 | N18 | C25 | 117.8° | 120.8° |
| N18 | C24 | N19 | 124.0° | 122.0° |
| N18 | C24 | H8 | 118.0° | 119.0° |
| N18 | C25 | C21 | 119.3° | 119.1° |
| N18 | C25 | H20 | 120.4° | 120.5° |
| C26 | N19 | C24 | 121.8° | 120.9° |
| N19 | C26 | C21 | 115.9° | 119.0° |
| N19 | C26 | H9 | 122.0° | 120.5° |
| N19 | C24 | H8 | 118.0° | 119.0° |
| C22 | C20 | H6 | 121.0° | 120.7° |
| C20 | C22 | H7 | 120.9° | 120.3° |
| C25 | C21 | C26 | 121.2° | 118.2° |
| C21 | C25 | H20 | 120.4° | 120.5° |
| C21 | C26 | H9 | 122.1° | 120.5° |
| C27 | C29 | C30 | 121.7° | 118.5° |
| C29 | C27 | H21 | 121.7° | 120.4° |
| C27 | C29 | H22 | 119.2° | 120.8° |
| C28 | C30 | C29 | 117.4° | 119.4° |
| C30 | C28 | H10 | 119.7° | 119.6° |
| C28 | C30 | H23 | 121.3° | 120.3° |
| C30 | C29 | H22 | 119.1° | 120.8° |
| C29 | C30 | H23 | 121.3° | 120.3° |
| H2 | C13 | H3 | 109.5° | 109.9° |
| H4 | C15 | H5 | 109.5° | 110.6° |
| H13 | C11 | H14 | 109.5° | 115.5° |
| H15 | C12 | H16 | 109.5° | 115.5° |
| H18 | C23 | H19 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | C3 | 177.8° | 180.0° |
| N2 | C1 | C3 | O17 | 178.6° | 176.3° |
| N2 | C1 | C3 | N8 | 5.3° | 3.7° |
| N2 | C1 | C5 | N10 | 178.4° | 180.0° |
| N2 | C1 | C5 | C20 | 3.7° | 0.3° |
| C1 | N2 | C6 | C7 | 179.5° | 179.9° |
| C1 | N2 | C6 | C22 | 1.7° | 0.3° |
| C5 | C1 | N2 | C6 | 3.9° | 0.0° |
| C5 | C1 | C3 | O17 | 0.8° | 3.7° |
| C5 | C1 | C3 | N8 | 176.9° | 176.3° |
| C1 | C5 | N10 | C20 | 177.8° | 179.7° |
| C1 | C5 | N10 | C21 | 168.4° | 79.0° |
| C1 | C5 | C20 | C22 | 1.2° | 0.2° |
| C1 | C5 | C20 | H6 | 178.8° | 179.7° |
| C1 | C5 | N10 | H12 | 11.6° | 101.0° |
| C3 | C1 | N2 | C6 | 178.2° | 180.0° |
| C1 | C3 | O17 | N8 | 175.9° | 180.0° |
| C3 | C1 | C5 | N10 | 0.6° | 0.0° |
| C3 | C1 | C5 | C20 | 178.5° | 179.7° |
| C1 | C3 | N8 | C16 | 177.3° | 180.0° |
| C1 | C3 | N8 | H11 | 2.7° | 0.0° |
| N2 | C6 | C7 | C22 | 178.7° | 179.8° |
| N2 | C6 | C7 | C11 | 7.9° | 95.2° |
| N2 | C6 | C7 | C12 | 74.3° | 163.8° |
| N2 | C6 | C22 | C20 | 0.8° | 0.3° |
| N2 | C6 | C7 | H1 | 128.7° | 50.5° |
| N2 | C6 | C22 | H7 | 179.2° | 179.7° |
| O17 | C3 | N8 | C16 | 6.6° | 0.1° |
| O17 | C3 | N8 | H11 | 173.4° | 180.0° |
| C3 | N8 | C16 | H11 | 180.0° | 180.0° |
| C3 | N8 | C16 | C13 | 71.7° | 155.0° |
| C3 | N8 | C16 | C23 | 168.2° | 89.2° |
| C3 | N8 | C16 | H17 | 49.4° | 32.9° |
| C13 | N4 | C15 | C9 | 174.8° | 120.5° |
| N4 | C13 | C16 | N8 | 155.0° | 120.2° |
| C13 | N4 | C9 | C27 | 159.2° | 179.9° |
| C13 | N4 | C9 | N14 | 17.5° | 0.0° |
| N4 | C13 | C16 | H2 | 118.5° | 119.3° |
| N4 | C13 | C16 | H3 | 118.5° | 119.6° |
| C13 | N4 | C15 | C23 | 22.4° | 39.2° |
| N4 | C13 | C16 | C23 | 30.0° | 1.2° |
| N4 | C13 | H2 | H3 | 124.4° | 121.3° |
| C13 | N4 | C15 | H4 | 96.1° | 157.7° |
| C13 | N4 | C15 | H5 | 140.9° | 79.3° |
| N4 | C13 | C16 | H17 | 83.4° | 117.8° |
| C15 | N4 | C9 | C27 | 15.3° | 62.6° |
| C15 | N4 | C9 | N14 | 168.0° | 117.3° |
| C15 | N4 | C13 | C16 | 4.7° | 25.3° |
| N4 | C15 | C23 | H4 | 118.5° | 118.4° |
| N4 | C15 | C23 | H5 | 118.4° | 118.6° |
| N4 | C15 | C23 | C16 | 38.9° | 37.4° |
| C15 | N4 | C13 | H2 | 113.7° | 94.0° |
| C15 | N4 | C13 | H3 | 123.2° | 144.8° |
| N4 | C15 | H4 | H5 | 124.3° | 123.2° |
| N4 | C15 | C23 | H18 | 157.4° | 80.9° |
| N4 | C15 | C23 | H19 | 79.6° | 155.8° |
| N4 | C9 | C27 | N14 | 176.6° | 179.9° |
| C9 | N4 | C13 | C16 | 179.6° | 145.8° |
| N4 | C9 | N14 | C28 | 179.2° | 180.0° |
| C9 | N4 | C15 | C23 | 152.4° | 159.7° |
| N4 | C9 | C27 | C29 | 178.6° | 179.8° |
| C9 | N4 | C13 | H2 | 61.2° | 26.5° |
| C9 | N4 | C13 | H3 | 61.9° | 94.7° |
| C9 | N4 | C15 | H4 | 89.1° | 81.8° |
| C9 | N4 | C15 | H5 | 33.9° | 41.2° |
| N4 | C9 | C27 | H21 | 1.4° | 0.1° |
| C5 | N10 | C21 | H12 | 180.0° | 180.0° |
| N10 | C5 | C20 | C22 | 178.9° | 179.9° |
| C5 | N10 | C21 | C25 | 179.8° | 174.1° |
| C5 | N10 | C21 | C26 | 1.6° | 5.6° |
| N10 | C5 | C20 | H6 | 1.1° | 0.0° |
| C5 | C20 | C22 | C6 | 1.0° | 0.0° |
| C20 | C5 | N10 | C21 | 13.7° | 100.7° |
| C5 | C20 | C22 | H6 | 180.0° | 179.9° |
| C5 | C20 | C22 | H7 | 179.0° | 180.0° |
| C20 | C5 | N10 | H12 | 166.3° | 79.3° |
| C6 | C7 | C11 | C12 | 116.3° | 107.5° |
| C6 | C7 | C11 | H1 | 136.8° | 145.0° |
| C6 | C7 | C12 | H1 | 157.1° | 145.0° |
| C7 | C6 | C22 | C20 | 177.7° | 179.9° |
| C7 | C6 | C22 | H7 | 2.3° | 0.1° |
| C6 | C7 | C11 | H13 | 134.2° | 145.0° |
| C6 | C7 | C11 | H14 | 6.9° | 0.0° |
| C6 | C7 | C12 | H15 | 13.4° | 0.0° |
| C6 | C7 | C12 | H16 | 154.3° | 145.0° |
| C22 | C6 | C7 | C11 | 173.4° | 85.0° |
| C22 | C6 | C7 | C12 | 107.1° | 16.4° |
| C6 | C22 | C20 | H7 | 180.0° | 180.0° |
| C22 | C6 | C7 | H1 | 50.0° | 129.3° |
| C6 | C22 | C20 | H6 | 179.0° | 180.0° |
| C11 | C7 | C12 | H1 | 106.7° | 107.4° |
| C7 | C11 | C12 | H13 | 109.4° | 107.5° |
| C7 | C11 | C12 | H14 | 109.5° | 107.5° |
| C7 | C11 | H13 | H14 | 144.7° | 145.7° |
| C11 | C7 | C12 | H15 | 109.5° | 107.6° |
| C11 | C7 | C12 | H16 | 109.5° | 107.5° |
| C7 | C12 | H15 | H16 | 144.6° | 145.6° |
| N8 | C16 | C13 | C23 | 124.9° | 119.0° |
| N8 | C16 | C13 | H17 | 121.6° | 122.0° |
| N8 | C16 | C23 | C15 | 170.8° | 97.0° |
| N8 | C16 | C23 | H17 | 119.5° | 122.1° |
| N8 | C16 | C13 | H2 | 36.5° | 0.8° |
| N8 | C16 | C13 | H3 | 86.6° | 120.3° |
| N8 | C16 | C23 | H18 | 70.7° | 144.7° |
| N8 | C16 | C23 | H19 | 52.3° | 21.4° |
| C27 | C9 | N14 | C28 | 2.6° | 0.1° |
| C9 | C27 | C29 | H21 | 180.0° | 179.8° |
| C9 | C27 | C29 | C30 | 0.5° | 0.5° |
| C9 | C27 | C29 | H22 | 179.5° | 180.0° |
| N14 | C9 | C27 | C29 | 2.0° | 0.1° |
| C9 | N14 | C28 | C30 | 1.5° | 0.0° |
| C9 | N14 | C28 | H10 | 178.5° | 179.6° |
| N14 | C9 | C27 | H21 | 178.0° | 180.0° |
| N10 | C21 | C25 | N18 | 178.6° | 179.7° |
| N10 | C21 | C26 | N19 | 178.7° | 179.7° |
| N10 | C21 | C25 | C26 | 178.6° | 179.8° |
| N10 | C21 | C26 | H9 | 1.4° | 0.2° |
| N10 | C21 | C25 | H20 | 1.4° | 0.3° |
| C12 | C11 | H13 | H14 | 144.8° | 145.6° |
| C11 | C12 | H15 | H16 | 144.6° | 145.7° |
| C13 | C16 | C23 | C15 | 44.1° | 22.0° |
| C13 | C16 | C23 | H17 | 113.7° | 119.0° |
| C16 | C13 | H2 | H3 | 124.4° | 121.1° |
| C13 | C16 | N8 | H11 | 108.3° | 25.0° |
| C13 | C16 | C23 | H18 | 162.6° | 96.3° |
| C13 | C16 | C23 | H19 | 74.4° | 140.3° |
| N14 | C28 | C30 | H10 | 180.0° | 179.6° |
| N14 | C28 | C30 | C29 | 0.0° | 0.3° |
| N14 | C28 | C30 | H23 | 179.9° | 179.7° |
| C15 | C23 | C16 | H18 | 118.5° | 118.3° |
| C15 | C23 | C16 | H19 | 118.5° | 118.4° |
| C23 | C15 | H4 | H5 | 124.4° | 123.0° |
| C15 | C23 | C16 | H17 | 69.7° | 140.9° |
| C15 | C23 | H18 | H19 | 124.3° | 123.3° |
| C23 | C16 | C13 | H2 | 88.4° | 118.1° |
| C23 | C16 | C13 | H3 | 148.5° | 120.8° |
| C16 | C23 | C15 | H4 | 79.5° | 155.8° |
| C16 | C23 | C15 | H5 | 157.3° | 81.2° |
| C23 | C16 | N8 | H11 | 11.8° | 90.7° |
| C16 | C23 | H18 | H19 | 124.2° | 123.3° |
| N18 | C24 | N19 | C26 | 0.3° | 0.0° |
| N18 | C24 | N19 | H8 | 180.0° | 180.0° |
| C24 | N18 | C25 | C21 | 0.2° | 0.0° |
| C24 | N18 | C25 | H20 | 179.8° | 180.0° |
| C25 | N18 | C24 | N19 | 0.3° | 0.0° |
| N18 | C25 | C21 | H20 | 180.0° | 180.0° |
| N18 | C25 | C21 | C26 | 0.0° | 0.0° |
| C25 | N18 | C24 | H8 | 179.7° | 180.0° |
| N19 | C26 | C21 | C25 | 0.0° | 0.0° |
| N19 | C26 | C21 | H9 | 180.0° | 180.0° |
| C26 | N19 | C24 | H8 | 179.7° | 180.0° |
| C24 | N19 | C26 | C21 | 0.1° | 0.0° |
| C24 | N19 | C26 | H9 | 179.9° | 180.0° |
| C25 | C21 | C26 | H9 | 180.0° | 180.0° |
| C25 | C21 | N10 | H12 | 0.2° | 5.9° |
| C26 | C21 | N10 | H12 | 178.4° | 174.3° |
| C26 | C21 | C25 | H20 | 180.0° | 180.0° |
| C27 | C29 | C30 | C28 | 0.4° | 0.6° |
| C27 | C29 | C30 | H22 | 180.0° | 179.5° |
| C27 | C29 | C30 | H23 | 179.6° | 179.5° |
| C28 | C30 | C29 | H23 | 180.0° | 180.0° |
| C28 | C30 | C29 | H22 | 179.6° | 179.9° |
| C29 | C30 | C28 | H10 | 180.0° | 180.0° |
| C30 | C29 | C27 | H21 | 179.5° | 179.7° |
| H1 | C7 | C11 | H13 | 2.6° | 0.0° |
| H1 | C7 | C11 | H14 | 143.7° | 145.0° |
| H1 | C7 | C12 | H15 | 143.7° | 145.0° |
| H1 | C7 | C12 | H16 | 2.8° | 0.0° |
| H2 | C13 | C16 | H17 | 158.1° | 122.8° |
| H3 | C13 | C16 | H17 | 35.0° | 1.8° |
| H4 | C15 | C23 | H18 | 38.9° | 37.6° |
| H4 | C15 | C23 | H19 | 161.9° | 85.7° |
| H5 | C15 | C23 | H18 | 84.2° | 160.5° |
| H5 | C15 | C23 | H19 | 38.8° | 37.2° |
| H6 | C20 | C22 | H7 | 0.9° | 0.0° |
| H10 | C28 | C30 | H23 | 0.1° | 0.1° |
| H11 | N8 | C16 | H17 | 130.6° | 147.1° |
| H13 | C11 | C12 | H15 | 141.0° | 145.0° |
| H13 | C11 | C12 | H16 | 0.1° | 0.0° |
| H14 | C11 | C12 | H15 | 0.1° | 0.0° |
| H14 | C11 | C12 | H16 | 141.0° | 145.0° |
| H17 | C16 | C23 | H18 | 48.9° | 22.7° |
| H17 | C16 | C23 | H19 | 171.8° | 100.7° |
| H21 | C27 | C29 | H22 | 0.5° | 0.2° |
| H22 | C29 | C30 | H23 | 0.4° | 0.0° |
