JE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | sing | 1.38Å | 1.42Å | |
| C17 | N19 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.36Å | Aromatic |
| N16 | C15 | trip | 1.14Å | 1.15Å | |
| C15 | C14 | sing | 1.43Å | 1.54Å | |
| C14 | C13 | sing | 1.47Å | 1.39Å | Aromatic |
| N20 | C13 | doub | 1.31Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C23 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.46Å | 1.45Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.57Å | |
| N09 | C25 | sing | 1.37Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.34Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.43Å | |
| C06 | C05 | sing | 1.53Å | 1.44Å | |
| C07 | C03 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C03 | N02 | sing | 1.47Å | 1.43Å | |
| C04 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | C01 | sing | 1.47Å | 1.21Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| N18 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 0.97Å | 1.00Å | |
| N19 | H22 | sing | 0.97Å | 1.00Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | N19 | 124.2° | 126.2° |
| N18 | C17 | C14 | 127.5° | 126.2° |
| C17 | N18 | H20 | 109.5° | 119.9° |
| C17 | N18 | H21 | 109.4° | 120.0° |
| N19 | C17 | C14 | 108.3° | 107.6° |
| C17 | N19 | N20 | 108.3° | 109.7° |
| C17 | N19 | H22 | 125.9° | 125.2° |
| C17 | C14 | C15 | 121.6° | 126.9° |
| C17 | C14 | C13 | 106.5° | 106.2° |
| N19 | N20 | C13 | 109.2° | 109.3° |
| N20 | N19 | H22 | 125.9° | 125.1° |
| N16 | C15 | C14 | 176.3° | 180.0° |
| C15 | C14 | C13 | 131.8° | 126.9° |
| C14 | C13 | N20 | 107.7° | 107.2° |
| C14 | C13 | C12 | 130.8° | 126.4° |
| N20 | C13 | C12 | 121.0° | 126.4° |
| C13 | C12 | C21 | 121.1° | 119.8° |
| C13 | C12 | C11 | 116.7° | 119.8° |
| C21 | C12 | C11 | 121.9° | 120.4° |
| C12 | C21 | C22 | 120.0° | 120.4° |
| C12 | C21 | H1 | 120.0° | 119.8° |
| C12 | C11 | C10 | 118.1° | 119.6° |
| C12 | C11 | H19 | 121.0° | 120.2° |
| C21 | C22 | C23 | 118.9° | 119.9° |
| C22 | C21 | H1 | 120.0° | 119.8° |
| C21 | C22 | H2 | 120.6° | 120.1° |
| C11 | C10 | C23 | 120.4° | 119.5° |
| C11 | C10 | N09 | 131.4° | 133.4° |
| C10 | C11 | H19 | 120.9° | 120.2° |
| C22 | C23 | C10 | 120.7° | 120.1° |
| C22 | C23 | C24 | 133.7° | 133.8° |
| C23 | C22 | H2 | 120.5° | 120.0° |
| C23 | C10 | N09 | 108.2° | 107.1° |
| C10 | C23 | C24 | 105.7° | 106.0° |
| C10 | N09 | C08 | 124.5° | 125.1° |
| C10 | N09 | C25 | 110.3° | 109.8° |
| C23 | C24 | C25 | 107.2° | 107.0° |
| C23 | C24 | H3 | 126.4° | 126.5° |
| N09 | C08 | C07 | 115.0° | 109.5° |
| C08 | N09 | C25 | 125.1° | 125.1° |
| N09 | C08 | H17 | 108.1° | 109.5° |
| N09 | C08 | H18 | 108.1° | 109.5° |
| C08 | C07 | C06 | 107.0° | 109.5° |
| C08 | C07 | C03 | 113.3° | 109.5° |
| C08 | C07 | H16 | 107.2° | 109.5° |
| C07 | C08 | H17 | 108.1° | 109.5° |
| C07 | C08 | H18 | 108.1° | 109.5° |
| N09 | C25 | C24 | 108.6° | 110.0° |
| N09 | C25 | H23 | 125.7° | 125.0° |
| C25 | C24 | H3 | 126.4° | 126.5° |
| C24 | C25 | H23 | 125.7° | 125.0° |
| C07 | C06 | C05 | 113.9° | 109.2° |
| C06 | C07 | C03 | 112.4° | 109.3° |
| C07 | C06 | H14 | 108.3° | 109.5° |
| C07 | C06 | H15 | 108.3° | 109.5° |
| C06 | C07 | H16 | 109.0° | 109.5° |
| C06 | C05 | C04 | 114.9° | 109.3° |
| C06 | C05 | H12 | 108.1° | 109.5° |
| C06 | C05 | H13 | 108.1° | 109.6° |
| C05 | C06 | H14 | 108.3° | 109.5° |
| C05 | C06 | H15 | 108.4° | 109.5° |
| C07 | C03 | N02 | 113.4° | 109.5° |
| C07 | C03 | H8 | 108.5° | 109.4° |
| C07 | C03 | H9 | 108.5° | 109.5° |
| C03 | C07 | H16 | 107.8° | 109.5° |
| C05 | C04 | N02 | 115.4° | 109.5° |
| C05 | C04 | H10 | 108.0° | 109.5° |
| C05 | C04 | H11 | 108.0° | 109.5° |
| C04 | C05 | H12 | 108.1° | 109.5° |
| C04 | C05 | H13 | 108.1° | 109.5° |
| C03 | N02 | C04 | 116.1° | 111.2° |
| C03 | N02 | C01 | 110.1° | 111.0° |
| N02 | C03 | H8 | 108.5° | 109.4° |
| N02 | C03 | H9 | 108.5° | 109.5° |
| C04 | N02 | C01 | 109.6° | 111.0° |
| N02 | C04 | H10 | 108.0° | 109.4° |
| N02 | C04 | H11 | 108.0° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.4° |
| H12 | C05 | H13 | 109.5° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.4° | 109.5° |
| H20 | N18 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N19 | C14 | 178.9° | 179.9° |
| N18 | C17 | N19 | N20 | 179.5° | 179.9° |
| N18 | C17 | C14 | C15 | 2.6° | 0.1° |
| N18 | C17 | C14 | C13 | 178.5° | 179.9° |
| C17 | N18 | H20 | H21 | 120.0° | 180.0° |
| N18 | C17 | N19 | H22 | 0.5° | 0.0° |
| C17 | N19 | N20 | H22 | 180.0° | 180.0° |
| N19 | C17 | C14 | C15 | 178.5° | 179.9° |
| N19 | C17 | C14 | C13 | 2.6° | 0.2° |
| C17 | N19 | N20 | C13 | 1.8° | 0.2° |
| N19 | C17 | N18 | H20 | 180.0° | 0.0° |
| N19 | C17 | N18 | H21 | 60.0° | 180.0° |
| C14 | C17 | N19 | N20 | 0.6° | 0.0° |
| C17 | C14 | C15 | N16 | 3.4° | 6.5° |
| C17 | C14 | C15 | C13 | 174.7° | 179.9° |
| C17 | C14 | C13 | N20 | 3.7° | 0.3° |
| C17 | C14 | C13 | C12 | 174.8° | 180.0° |
| C14 | C17 | N18 | H20 | 1.3° | 180.0° |
| C14 | C17 | N18 | H21 | 121.3° | 0.1° |
| C14 | C17 | N19 | H22 | 179.4° | 180.0° |
| N19 | N20 | C13 | C14 | 3.5° | 0.3° |
| N19 | N20 | C13 | C12 | 175.6° | 180.0° |
| N16 | C15 | C14 | C13 | 178.1° | 173.5° |
| C15 | C14 | C13 | N20 | 179.1° | 179.8° |
| C15 | C14 | C13 | C12 | 9.9° | 0.1° |
| C14 | C13 | N20 | C12 | 172.1° | 179.7° |
| C14 | C13 | C12 | C21 | 3.5° | 35.0° |
| C14 | C13 | C12 | C11 | 169.9° | 145.0° |
| N20 | C13 | C12 | C21 | 173.5° | 144.7° |
| N20 | C13 | C12 | C11 | 0.2° | 35.4° |
| C13 | N20 | N19 | H22 | 178.2° | 179.8° |
| C13 | C12 | C21 | C11 | 173.0° | 180.0° |
| C13 | C12 | C21 | C22 | 175.5° | 179.8° |
| C13 | C12 | C11 | C10 | 176.2° | 180.0° |
| C13 | C12 | C21 | H1 | 4.5° | 0.3° |
| C13 | C12 | C11 | H19 | 3.8° | 0.0° |
| C12 | C21 | C22 | H1 | 180.0° | 179.5° |
| C21 | C12 | C11 | C10 | 2.8° | 0.0° |
| C12 | C21 | C22 | C23 | 0.6° | 0.5° |
| C12 | C21 | C22 | H2 | 179.4° | 179.5° |
| C21 | C12 | C11 | H19 | 177.2° | 180.0° |
| C11 | C12 | C21 | C22 | 2.5° | 0.3° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C23 | 1.4° | 0.0° |
| C12 | C11 | C10 | N09 | 178.8° | 179.7° |
| C11 | C12 | C21 | H1 | 177.5° | 179.8° |
| C21 | C22 | C23 | H2 | 180.0° | 180.0° |
| C21 | C22 | C23 | C10 | 0.8° | 0.5° |
| C21 | C22 | C23 | C24 | 179.9° | 179.5° |
| C11 | C10 | C23 | C22 | 0.4° | 0.2° |
| C11 | C10 | C23 | N09 | 179.9° | 179.8° |
| C11 | C10 | C23 | C24 | 179.7° | 179.8° |
| C11 | C10 | N09 | C08 | 2.1° | 0.3° |
| C11 | C10 | N09 | C25 | 179.6° | 179.7° |
| C22 | C23 | C10 | C24 | 179.3° | 180.0° |
| C22 | C23 | C10 | N09 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C23 | C22 | C21 | H1 | 179.4° | 180.0° |
| C22 | C23 | C24 | H3 | 0.1° | 0.0° |
| C23 | C10 | N09 | C08 | 178.0° | 180.0° |
| C23 | C10 | N09 | C25 | 0.6° | 0.0° |
| C10 | C23 | C24 | C25 | 0.7° | 0.0° |
| C10 | C23 | C22 | H2 | 179.2° | 179.5° |
| C10 | C23 | C24 | H3 | 179.3° | 180.0° |
| C23 | C10 | C11 | H19 | 178.6° | 180.0° |
| N09 | C10 | C23 | C24 | 0.1° | 0.0° |
| C10 | N09 | C08 | C25 | 177.1° | 180.0° |
| C10 | N09 | C08 | C07 | 76.6° | 85.0° |
| C10 | N09 | C25 | C24 | 1.0° | 0.0° |
| C10 | N09 | C08 | H17 | 44.2° | 35.0° |
| C10 | N09 | C08 | H18 | 162.6° | 155.0° |
| N09 | C10 | C11 | H19 | 1.2° | 0.3° |
| C10 | N09 | C25 | H23 | 179.0° | 180.0° |
| C23 | C24 | C25 | N09 | 1.1° | 0.0° |
| C23 | C24 | C25 | H3 | 180.0° | 180.0° |
| C24 | C23 | C22 | H2 | 0.1° | 0.5° |
| C23 | C24 | C25 | H23 | 178.9° | 180.0° |
| N09 | C08 | C07 | H17 | 120.8° | 120.0° |
| N09 | C08 | C07 | H18 | 120.8° | 120.0° |
| C08 | N09 | C25 | C24 | 178.5° | 180.0° |
| N09 | C08 | C07 | C06 | 174.5° | 175.0° |
| N09 | C08 | C07 | C03 | 61.2° | 65.2° |
| N09 | C08 | C07 | H16 | 57.7° | 54.9° |
| N09 | C08 | H17 | H18 | 117.5° | 120.0° |
| C08 | N09 | C25 | H23 | 1.5° | 0.0° |
| C07 | C08 | N09 | C25 | 106.3° | 95.0° |
| C08 | C07 | C06 | C03 | 124.9° | 119.9° |
| C08 | C07 | C06 | H16 | 115.7° | 120.1° |
| C08 | C07 | C06 | C05 | 176.6° | 177.6° |
| C08 | C07 | C03 | H16 | 118.5° | 120.1° |
| C08 | C07 | C03 | N02 | 171.8° | 179.1° |
| C08 | C07 | C03 | H8 | 51.2° | 60.9° |
| C08 | C07 | C03 | H9 | 67.7° | 59.1° |
| C08 | C07 | C06 | H14 | 62.8° | 57.7° |
| C08 | C07 | C06 | H15 | 55.9° | 62.5° |
| C07 | C08 | H17 | H18 | 117.5° | 120.0° |
| N09 | C25 | C24 | H23 | 180.0° | 180.0° |
| N09 | C25 | C24 | H3 | 178.9° | 180.0° |
| C25 | N09 | C08 | H17 | 132.9° | 145.0° |
| C25 | N09 | C08 | H18 | 14.5° | 25.0° |
| C07 | C06 | C05 | H14 | 120.6° | 119.9° |
| C07 | C06 | C05 | H15 | 120.7° | 119.9° |
| C06 | C07 | C03 | H16 | 120.1° | 120.0° |
| C07 | C06 | C05 | C04 | 46.3° | 57.7° |
| C06 | C07 | C03 | N02 | 50.4° | 59.2° |
| C06 | C07 | C03 | H8 | 70.2° | 179.2° |
| C06 | C07 | C03 | H9 | 170.9° | 60.8° |
| C07 | C06 | C05 | H12 | 74.5° | 177.6° |
| C07 | C06 | C05 | H13 | 167.1° | 62.3° |
| C07 | C06 | H14 | H15 | 117.9° | 120.1° |
| C06 | C07 | C08 | H17 | 53.6° | 65.0° |
| C06 | C07 | C08 | H18 | 64.7° | 55.0° |
| C05 | C06 | C07 | C03 | 51.6° | 57.7° |
| C06 | C05 | C04 | H12 | 120.8° | 119.9° |
| C06 | C05 | C04 | H13 | 120.8° | 120.0° |
| C06 | C05 | C04 | N02 | 38.9° | 59.1° |
| C06 | C05 | C04 | H10 | 159.8° | 60.9° |
| C06 | C05 | C04 | H11 | 81.9° | 179.2° |
| C06 | C05 | H12 | H13 | 117.5° | 120.1° |
| C05 | C06 | H14 | H15 | 118.0° | 120.1° |
| C05 | C06 | C07 | H16 | 67.8° | 62.3° |
| C07 | C03 | N02 | H8 | 120.6° | 120.0° |
| C07 | C03 | N02 | H9 | 120.6° | 120.0° |
| C07 | C03 | N02 | C04 | 44.0° | 61.7° |
| C07 | C03 | N02 | C01 | 169.2° | 174.1° |
| C07 | C03 | H8 | H9 | 118.2° | 120.0° |
| C03 | C07 | C06 | H14 | 172.3° | 62.2° |
| C03 | C07 | C06 | H15 | 69.0° | 177.6° |
| C03 | C07 | C08 | H17 | 178.0° | 54.8° |
| C03 | C07 | C08 | H18 | 59.6° | 174.8° |
| C05 | C04 | N02 | C03 | 38.5° | 61.7° |
| C05 | C04 | N02 | H10 | 120.8° | 120.0° |
| C05 | C04 | N02 | H11 | 120.9° | 120.1° |
| C05 | C04 | N02 | C01 | 164.0° | 174.1° |
| C05 | C04 | H10 | H11 | 117.3° | 120.0° |
| C04 | C05 | H12 | H13 | 117.5° | 120.0° |
| C04 | C05 | C06 | H14 | 166.9° | 62.3° |
| C04 | C05 | C06 | H15 | 74.4° | 177.6° |
| C03 | N02 | C04 | C01 | 125.5° | 124.2° |
| C03 | N02 | C01 | H4 | 180.0° | 60.0° |
| C03 | N02 | C01 | H5 | 60.0° | 180.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| N02 | C03 | H8 | H9 | 118.3° | 120.0° |
| C03 | N02 | C04 | H10 | 159.4° | 58.3° |
| C03 | N02 | C04 | H11 | 82.4° | 178.2° |
| N02 | C03 | C07 | H16 | 69.7° | 60.8° |
| C04 | N02 | C01 | H4 | 51.1° | 175.8° |
| C04 | N02 | C01 | H5 | 68.9° | 55.7° |
| C04 | N02 | C01 | H6 | 171.1° | 64.3° |
| C04 | N02 | C03 | H8 | 76.5° | 178.3° |
| C04 | N02 | C03 | H9 | 164.6° | 58.3° |
| N02 | C04 | H10 | H11 | 117.3° | 119.9° |
| N02 | C04 | C05 | H12 | 81.9° | 179.1° |
| N02 | C04 | C05 | H13 | 159.7° | 60.9° |
| N02 | C01 | H4 | H5 | 120.0° | 120.1° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 48.7° | 54.2° |
| C01 | N02 | C03 | H9 | 70.2° | 65.8° |
| C01 | N02 | C04 | H10 | 75.2° | 65.9° |
| C01 | N02 | C04 | H11 | 43.1° | 54.0° |
| H1 | C21 | C22 | H2 | 0.6° | 0.0° |
| H3 | C24 | C25 | H23 | 1.0° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 119.9° |
| H8 | C03 | C07 | H16 | 169.7° | 59.2° |
| H9 | C03 | C07 | H16 | 50.8° | 179.2° |
| H10 | C04 | C05 | H12 | 39.0° | 59.1° |
| H10 | C04 | C05 | H13 | 79.4° | 179.1° |
| H11 | C04 | C05 | H12 | 157.3° | 60.9° |
| H11 | C04 | C05 | H13 | 38.8° | 59.2° |
| H12 | C05 | C06 | H14 | 46.1° | 57.7° |
| H12 | C05 | C06 | H15 | 164.9° | 62.5° |
| H13 | C05 | C06 | H14 | 72.3° | 177.8° |
| H13 | C05 | C06 | H15 | 46.4° | 57.6° |
| H14 | C06 | C07 | H16 | 52.9° | 177.8° |
| H15 | C06 | C07 | H16 | 171.6° | 57.6° |
| H16 | C07 | C08 | H17 | 63.2° | 174.9° |
| H16 | C07 | C08 | H18 | 178.5° | 65.1° |
