JUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O24 | sing | 1.43Å | 1.41Å | |
| O24 | C23 | sing | 1.36Å | 1.41Å | |
| C22 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C19 | C15 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.57Å | |
| C26 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N04 | sing | 1.41Å | 1.46Å | |
| N14 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
| C27 | N28 | sing | 1.40Å | 1.48Å | |
| C05 | N04 | sing | 1.39Å | 1.43Å | |
| C05 | N06 | doub | 1.33Å | 1.31Å | Aromatic |
| N04 | C03 | sing | 1.47Å | 1.43Å | |
| C07 | N06 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | N08 | sing | 1.38Å | 1.37Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | O11 | sing | 1.43Å | 1.44Å | |
| C13 | N08 | sing | 1.47Å | 1.47Å | |
| N28 | C02 | sing | 1.35Å | 1.45Å | |
| N08 | C09 | sing | 1.47Å | 1.48Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| O11 | C10 | sing | 1.43Å | 1.43Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| N28 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O24 | C23 | 115.1° | 116.9° |
| O24 | C25 | H19 | 109.5° | 109.4° |
| O24 | C25 | H20 | 109.5° | 109.5° |
| O24 | C25 | H21 | 109.5° | 109.5° |
| O24 | C23 | C22 | 121.1° | 119.9° |
| O24 | C23 | C26 | 119.1° | 119.8° |
| C23 | C22 | C21 | 120.3° | 120.2° |
| C22 | C23 | C26 | 119.9° | 120.3° |
| C23 | C22 | H18 | 119.9° | 119.9° |
| C22 | C21 | C20 | 119.8° | 119.8° |
| C22 | C21 | H17 | 120.1° | 120.1° |
| C21 | C22 | H18 | 119.8° | 119.9° |
| C23 | C26 | C27 | 119.4° | 119.7° |
| C23 | C26 | H22 | 120.3° | 120.1° |
| C19 | C18 | C17 | 106.1° | 102.4° |
| C18 | C19 | C15 | 107.1° | 105.2° |
| C19 | C18 | H13 | 110.3° | 110.8° |
| C19 | C18 | H14 | 110.3° | 110.8° |
| C18 | C19 | H15 | 110.1° | 110.3° |
| C18 | C19 | H16 | 110.1° | 110.3° |
| C18 | C17 | C16 | 104.5° | 105.1° |
| C18 | C17 | H11 | 110.7° | 110.3° |
| C18 | C17 | H12 | 110.7° | 110.4° |
| C17 | C18 | H13 | 110.3° | 110.8° |
| C17 | C18 | H14 | 110.3° | 110.8° |
| C19 | C15 | C16 | 108.5° | 109.7° |
| C19 | C15 | N14 | 132.4° | 131.1° |
| C15 | C19 | H15 | 110.0° | 110.2° |
| C15 | C19 | H16 | 110.1° | 110.3° |
| C21 | C20 | C27 | 119.7° | 120.3° |
| C21 | C20 | N04 | 122.4° | 121.1° |
| C20 | C21 | H17 | 120.1° | 120.1° |
| C17 | C16 | C15 | 110.1° | 109.9° |
| C17 | C16 | C05 | 131.1° | 131.4° |
| C16 | C17 | H11 | 110.7° | 110.3° |
| C16 | C17 | H12 | 110.7° | 110.3° |
| C26 | C27 | C20 | 121.0° | 119.8° |
| C26 | C27 | N28 | 119.4° | 120.6° |
| C27 | C26 | H22 | 120.3° | 120.2° |
| C16 | C15 | N14 | 119.1° | 119.1° |
| C15 | C16 | C05 | 118.8° | 118.6° |
| C15 | N14 | C07 | 119.2° | 121.0° |
| C16 | C05 | N04 | 124.7° | 120.5° |
| C16 | C05 | N06 | 118.8° | 119.0° |
| C27 | C20 | N04 | 117.9° | 118.6° |
| C20 | C27 | N28 | 119.6° | 119.6° |
| C20 | N04 | C05 | 123.5° | 121.1° |
| C20 | N04 | C03 | 119.7° | 117.8° |
| N14 | C07 | N06 | 122.8° | 121.7° |
| N14 | C07 | N08 | 122.3° | 119.2° |
| C27 | N28 | C02 | 121.7° | 120.8° |
| C27 | N28 | H23 | 119.1° | 119.6° |
| N04 | C05 | N06 | 116.5° | 120.5° |
| C05 | N04 | C03 | 116.5° | 121.1° |
| C05 | N06 | C07 | 121.3° | 120.6° |
| N04 | C03 | C02 | 113.0° | 109.0° |
| N04 | C03 | H1 | 108.6° | 109.6° |
| N04 | C03 | H2 | 108.6° | 109.6° |
| N06 | C07 | N08 | 114.8° | 119.2° |
| C07 | N08 | C13 | 123.5° | 111.0° |
| C07 | N08 | C09 | 121.0° | 111.0° |
| C13 | C12 | O11 | 109.8° | 109.3° |
| C12 | C13 | N08 | 108.7° | 109.2° |
| C13 | C12 | H7 | 109.4° | 109.6° |
| C13 | C12 | H8 | 109.4° | 109.4° |
| C12 | C13 | H9 | 109.7° | 109.5° |
| C12 | C13 | H10 | 109.7° | 109.5° |
| C12 | O11 | C10 | 113.8° | 113.7° |
| O11 | C12 | H7 | 109.4° | 109.5° |
| O11 | C12 | H8 | 109.4° | 109.5° |
| C13 | N08 | C09 | 115.4° | 110.8° |
| N08 | C13 | H9 | 109.7° | 109.6° |
| N08 | C13 | H10 | 109.7° | 109.5° |
| N28 | C02 | C03 | 115.0° | 120.8° |
| N28 | C02 | O01 | 121.6° | 119.6° |
| C02 | N28 | H23 | 119.2° | 119.6° |
| N08 | C09 | C10 | 109.4° | 109.3° |
| N08 | C09 | H3 | 109.5° | 109.5° |
| N08 | C09 | H4 | 109.5° | 109.5° |
| C03 | C02 | O01 | 123.5° | 119.6° |
| C02 | C03 | H1 | 108.6° | 109.6° |
| C02 | C03 | H2 | 108.6° | 109.5° |
| O11 | C10 | C09 | 107.6° | 109.3° |
| O11 | C10 | H5 | 109.9° | 109.5° |
| O11 | C10 | H6 | 109.9° | 109.5° |
| C10 | C09 | H3 | 109.5° | 109.5° |
| C10 | C09 | H4 | 109.5° | 109.5° |
| C09 | C10 | H5 | 110.0° | 109.5° |
| C09 | C10 | H6 | 109.9° | 109.5° |
| H1 | C03 | H2 | 109.5° | 109.5° |
| H3 | C09 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.6° |
| H9 | C13 | H10 | 109.4° | 109.6° |
| H11 | C17 | H12 | 109.5° | 110.3° |
| H13 | C18 | H14 | 109.5° | 110.9° |
| H15 | C19 | H16 | 109.5° | 110.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O24 | C23 | C22 | 9.6° | 0.0° |
| C25 | O24 | C23 | C26 | 170.5° | 180.0° |
| O24 | C25 | H19 | H20 | 120.0° | 120.0° |
| O24 | C25 | H19 | H21 | 120.0° | 120.0° |
| O24 | C25 | H20 | H21 | 120.0° | 120.1° |
| O24 | C23 | C22 | C26 | 179.8° | 180.0° |
| O24 | C23 | C22 | C21 | 179.9° | 179.9° |
| O24 | C23 | C26 | C27 | 179.8° | 180.0° |
| O24 | C23 | C22 | H18 | 0.1° | 0.1° |
| C23 | O24 | C25 | H19 | 180.0° | 180.0° |
| C23 | O24 | C25 | H20 | 60.0° | 60.0° |
| C23 | O24 | C25 | H21 | 60.0° | 60.1° |
| O24 | C23 | C26 | H22 | 0.2° | 0.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C26 | C27 | 0.3° | 0.1° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C22 | C23 | C26 | H22 | 179.6° | 180.0° |
| C21 | C22 | C23 | C26 | 0.0° | 0.1° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C22 | C21 | C20 | C27 | 0.1° | 0.2° |
| C22 | C21 | C20 | N04 | 179.8° | 180.0° |
| C23 | C26 | C27 | H22 | 180.0° | 180.0° |
| C23 | C26 | C27 | C20 | 0.5° | 0.3° |
| C23 | C26 | C27 | N28 | 179.8° | 179.5° |
| C26 | C23 | C22 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H13 | 119.5° | 118.2° |
| C19 | C18 | C17 | H14 | 119.4° | 118.2° |
| C18 | C19 | C15 | H15 | 119.6° | 119.0° |
| C18 | C19 | C15 | H16 | 119.7° | 118.9° |
| C19 | C18 | C17 | C16 | 18.4° | 26.1° |
| C18 | C19 | C15 | C16 | 12.1° | 17.1° |
| C18 | C19 | C15 | N14 | 167.9° | 162.9° |
| C19 | C18 | C17 | H11 | 137.6° | 145.0° |
| C19 | C18 | C17 | H12 | 100.7° | 92.9° |
| C19 | C18 | H13 | H14 | 121.6° | 123.5° |
| C18 | C19 | H15 | H16 | 121.1° | 122.2° |
| C17 | C18 | C19 | C15 | 19.1° | 26.1° |
| C18 | C17 | C16 | H11 | 119.2° | 118.9° |
| C18 | C17 | C16 | H12 | 119.2° | 119.0° |
| C18 | C17 | C16 | C15 | 11.6° | 17.0° |
| C18 | C17 | C16 | C05 | 168.7° | 162.9° |
| C18 | C17 | H11 | H12 | 122.3° | 122.2° |
| C17 | C18 | H13 | H14 | 121.6° | 123.5° |
| C17 | C18 | C19 | H15 | 100.5° | 92.8° |
| C17 | C18 | C19 | H16 | 138.7° | 145.0° |
| C19 | C15 | C16 | C17 | 0.2° | 0.0° |
| C19 | C15 | C16 | N14 | 180.0° | 180.0° |
| C19 | C15 | C16 | C05 | 179.6° | 180.0° |
| C19 | C15 | N14 | C07 | 179.1° | 179.8° |
| C15 | C19 | C18 | H13 | 100.4° | 92.1° |
| C15 | C19 | C18 | H14 | 138.5° | 144.3° |
| C15 | C19 | H15 | H16 | 121.1° | 122.1° |
| C21 | C20 | C27 | C26 | 0.4° | 0.3° |
| C21 | C20 | C27 | N04 | 179.7° | 179.8° |
| C21 | C20 | C27 | N28 | 179.6° | 179.5° |
| C21 | C20 | N04 | C05 | 37.5° | 29.3° |
| C21 | C20 | N04 | C03 | 149.7° | 150.6° |
| C20 | C21 | C22 | H18 | 179.9° | 180.0° |
| C17 | C16 | C15 | C05 | 179.8° | 179.9° |
| C17 | C16 | C15 | N14 | 179.8° | 179.9° |
| C17 | C16 | C05 | N04 | 1.0° | 0.1° |
| C17 | C16 | C05 | N06 | 178.7° | 179.7° |
| C16 | C17 | H11 | H12 | 122.3° | 122.1° |
| C16 | C17 | C18 | H13 | 101.1° | 92.1° |
| C16 | C17 | C18 | H14 | 137.9° | 144.3° |
| C26 | C27 | C20 | N28 | 179.2° | 179.8° |
| C26 | C27 | C20 | N04 | 179.9° | 179.9° |
| C26 | C27 | N28 | C02 | 165.8° | 166.0° |
| C26 | C27 | N28 | H23 | 14.2° | 14.0° |
| C16 | C15 | N14 | C07 | 0.8° | 0.2° |
| C15 | C16 | C05 | N04 | 179.3° | 180.0° |
| C15 | C16 | C05 | N06 | 1.6° | 0.3° |
| C15 | C16 | C17 | H11 | 130.8° | 135.9° |
| C15 | C16 | C17 | H12 | 107.6° | 102.0° |
| C16 | C15 | C19 | H15 | 107.5° | 101.9° |
| C16 | C15 | C19 | H16 | 131.8° | 136.0° |
| N14 | C15 | C16 | C05 | 0.4° | 0.0° |
| C15 | N14 | C07 | N06 | 1.1° | 0.2° |
| C15 | N14 | C07 | N08 | 179.7° | 179.7° |
| N14 | C15 | C19 | H15 | 72.5° | 78.2° |
| N14 | C15 | C19 | H16 | 48.2° | 44.0° |
| C16 | C05 | N04 | C20 | 40.3° | 172.6° |
| C16 | C05 | N04 | N06 | 177.8° | 179.8° |
| C16 | C05 | N04 | C03 | 132.7° | 7.4° |
| C16 | C05 | N06 | C07 | 1.4° | 0.3° |
| C05 | C16 | C17 | H11 | 49.5° | 44.0° |
| C05 | C16 | C17 | H12 | 72.1° | 78.1° |
| C27 | C20 | N04 | C05 | 142.8° | 150.5° |
| C27 | C20 | N04 | C03 | 30.0° | 29.6° |
| C20 | C27 | N28 | C02 | 15.0° | 14.2° |
| C27 | C20 | C21 | H17 | 179.9° | 179.8° |
| C20 | C27 | C26 | H22 | 179.4° | 179.8° |
| C20 | C27 | N28 | H23 | 165.0° | 165.8° |
| N04 | C20 | C27 | N28 | 0.7° | 0.3° |
| C20 | N04 | C05 | C03 | 173.0° | 179.9° |
| C20 | N04 | C05 | N06 | 142.0° | 7.2° |
| C20 | N04 | C03 | C02 | 43.4° | 42.1° |
| C20 | N04 | C03 | H1 | 77.1° | 77.9° |
| C20 | N04 | C03 | H2 | 164.0° | 161.9° |
| N04 | C20 | C21 | H17 | 0.2° | 0.0° |
| N14 | C07 | N06 | C05 | 0.1° | 0.1° |
| N14 | C07 | N06 | N08 | 179.3° | 179.9° |
| N14 | C07 | N08 | C13 | 14.5° | 179.9° |
| N14 | C07 | N08 | C09 | 161.2° | 56.3° |
| C27 | N28 | C02 | H23 | 180.0° | 180.0° |
| C27 | N28 | C02 | C03 | 0.2° | 2.2° |
| C27 | N28 | C02 | O01 | 179.9° | 177.6° |
| N28 | C27 | C26 | H22 | 0.2° | 0.5° |
| N04 | C05 | N06 | C07 | 179.3° | 180.0° |
| C05 | N04 | C03 | C02 | 129.9° | 138.0° |
| C05 | N04 | C03 | H1 | 109.6° | 102.1° |
| C05 | N04 | C03 | H2 | 9.3° | 18.2° |
| N06 | C05 | N04 | C03 | 45.0° | 172.9° |
| C05 | N06 | C07 | N08 | 179.2° | 179.9° |
| N04 | C03 | C02 | N28 | 27.3° | 28.9° |
| N04 | C03 | C02 | H1 | 120.5° | 120.0° |
| N04 | C03 | C02 | H2 | 120.5° | 119.9° |
| N04 | C03 | C02 | O01 | 152.5° | 150.8° |
| N04 | C03 | H1 | H2 | 118.4° | 120.3° |
| N06 | C07 | N08 | C13 | 164.8° | 0.1° |
| N06 | C07 | N08 | C09 | 19.5° | 123.6° |
| C07 | N08 | C13 | C12 | 131.9° | 177.6° |
| C07 | N08 | C13 | C09 | 176.0° | 123.8° |
| C07 | N08 | C09 | C10 | 129.9° | 177.6° |
| C07 | N08 | C09 | H3 | 110.1° | 57.6° |
| C07 | N08 | C09 | H4 | 9.9° | 62.5° |
| C07 | N08 | C13 | H9 | 108.2° | 62.5° |
| C07 | N08 | C13 | H10 | 12.0° | 57.7° |
| C13 | C12 | O11 | H7 | 120.0° | 120.0° |
| C13 | C12 | O11 | H8 | 120.0° | 119.8° |
| C12 | C13 | N08 | H9 | 119.9° | 119.9° |
| C12 | C13 | N08 | H10 | 119.9° | 119.9° |
| C12 | C13 | N08 | C09 | 52.1° | 58.6° |
| C13 | C12 | O11 | C10 | 62.0° | 58.7° |
| C13 | C12 | H7 | H8 | 119.9° | 120.1° |
| C12 | C13 | H9 | H10 | 120.3° | 120.1° |
| O11 | C12 | C13 | N08 | 53.0° | 56.9° |
| C12 | O11 | C10 | C09 | 62.4° | 58.6° |
| C12 | O11 | C10 | H5 | 57.4° | 178.6° |
| C12 | O11 | C10 | H6 | 177.9° | 61.3° |
| O11 | C12 | H7 | H8 | 119.9° | 120.1° |
| O11 | C12 | C13 | H9 | 66.9° | 63.1° |
| O11 | C12 | C13 | H10 | 172.8° | 176.8° |
| C13 | N08 | C09 | C10 | 54.0° | 58.6° |
| C13 | N08 | C09 | H3 | 66.0° | 178.6° |
| C13 | N08 | C09 | H4 | 174.1° | 61.3° |
| N08 | C13 | C12 | H7 | 67.1° | 63.1° |
| N08 | C13 | C12 | H8 | 173.0° | 176.7° |
| N08 | C13 | H9 | H10 | 120.3° | 120.2° |
| N28 | C02 | C03 | O01 | 179.8° | 179.7° |
| N28 | C02 | C03 | H1 | 93.2° | 91.1° |
| N28 | C02 | C03 | H2 | 147.9° | 148.8° |
| N08 | C09 | C10 | O11 | 55.4° | 56.8° |
| N08 | C09 | C10 | H3 | 120.0° | 120.0° |
| N08 | C09 | C10 | H4 | 120.0° | 120.0° |
| N08 | C09 | H3 | H4 | 120.0° | 120.1° |
| N08 | C09 | C10 | H5 | 64.3° | 176.7° |
| N08 | C09 | C10 | H6 | 175.1° | 63.2° |
| C09 | N08 | C13 | H9 | 67.8° | 61.3° |
| C09 | N08 | C13 | H10 | 172.0° | 178.5° |
| C02 | C03 | H1 | H2 | 118.4° | 120.1° |
| C03 | C02 | N28 | H23 | 179.7° | 177.8° |
| O11 | C10 | C09 | H5 | 119.7° | 119.9° |
| O11 | C10 | C09 | H6 | 119.7° | 119.9° |
| O11 | C10 | C09 | H3 | 64.6° | 176.8° |
| O11 | C10 | C09 | H4 | 175.4° | 63.2° |
| O11 | C10 | H5 | H6 | 120.9° | 120.1° |
| C10 | O11 | C12 | H7 | 58.1° | 61.3° |
| C10 | O11 | C12 | H8 | 178.0° | 178.6° |
| O01 | C02 | C03 | H1 | 87.0° | 89.2° |
| O01 | C02 | C03 | H2 | 32.0° | 31.0° |
| O01 | C02 | N28 | H23 | 0.1° | 2.4° |
| C10 | C09 | H3 | H4 | 120.0° | 120.0° |
| C09 | C10 | H5 | H6 | 120.9° | 120.1° |
| H3 | C09 | C10 | H5 | 175.7° | 63.3° |
| H3 | C09 | C10 | H6 | 55.1° | 56.9° |
| H4 | C09 | C10 | H5 | 55.7° | 56.8° |
| H4 | C09 | C10 | H6 | 64.9° | 176.9° |
| H7 | C12 | C13 | H9 | 173.0° | 176.9° |
| H7 | C12 | C13 | H10 | 52.8° | 56.8° |
| H8 | C12 | C13 | H9 | 53.1° | 56.8° |
| H8 | C12 | C13 | H10 | 67.1° | 63.4° |
| H11 | C17 | C18 | H13 | 18.1° | 26.8° |
| H11 | C17 | C18 | H14 | 102.9° | 96.8° |
| H12 | C17 | C18 | H13 | 139.8° | 148.9° |
| H12 | C17 | C18 | H14 | 18.7° | 25.3° |
| H13 | C18 | C19 | H15 | 140.0° | 149.0° |
| H13 | C18 | C19 | H16 | 19.2° | 26.8° |
| H14 | C18 | C19 | H15 | 18.9° | 25.4° |
| H14 | C18 | C19 | H16 | 101.8° | 96.8° |
| H17 | C21 | C22 | H18 | 0.1° | 0.0° |
| H19 | C25 | H20 | H21 | 120.0° | 120.0° |
