JEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | N04 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N04 | C05 | sing | 1.47Å | 1.46Å | |
| C05 | C09 | sing | 1.51Å | 1.54Å | |
| C05 | C06 | sing | 1.54Å | 1.51Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| C06 | C07 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.48Å | 1.41Å | |
| C14 | N18 | sing | 1.35Å | 1.33Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | O16 | sing | 1.21Å | 1.37Å | Aromatic |
| N26 | C25 | trip | 1.14Å | 1.14Å | |
| C17 | O16 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.41Å | |
| C24 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C23 | sing | 1.43Å | 1.53Å | |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | O27 | sing | 1.36Å | 1.43Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| N04 | H23 | sing | 1.01Å | 1.00Å | |
| O01 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.8° | 109.5° |
| O01 | C02 | H5 | 109.6° | 109.5° |
| O01 | C02 | H6 | 109.6° | 109.5° |
| C02 | O01 | H25 | 109.5° | 114.0° |
| C02 | C03 | N04 | 110.5° | 109.5° |
| C03 | C02 | H5 | 109.6° | 109.5° |
| C03 | C02 | H6 | 109.7° | 109.4° |
| C02 | C03 | H7 | 109.2° | 109.5° |
| C02 | C03 | H8 | 109.2° | 109.4° |
| C03 | N04 | C05 | 108.8° | 111.0° |
| N04 | C03 | H7 | 109.2° | 109.5° |
| N04 | C03 | H8 | 109.2° | 109.4° |
| C03 | N04 | H23 | 109.6° | 111.0° |
| C11 | C10 | C09 | 119.9° | 120.5° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.7° |
| C10 | C11 | H2 | 120.2° | 120.0° |
| C10 | C09 | C05 | 128.9° | 130.3° |
| C10 | C09 | C08 | 120.8° | 119.9° |
| C09 | C10 | H1 | 120.0° | 119.8° |
| C11 | C12 | C13 | 120.9° | 119.8° |
| C12 | C11 | H2 | 120.2° | 119.9° |
| C11 | C12 | H3 | 119.6° | 120.1° |
| N04 | C05 | C09 | 108.8° | 110.3° |
| N04 | C05 | C06 | 111.5° | 110.3° |
| N04 | C05 | H9 | 110.5° | 110.3° |
| C05 | N04 | H23 | 109.6° | 111.0° |
| C09 | C05 | C06 | 106.9° | 105.2° |
| C05 | C09 | C08 | 110.3° | 109.8° |
| C09 | C05 | H9 | 109.4° | 110.3° |
| C05 | C06 | C07 | 105.6° | 102.3° |
| C06 | C05 | H9 | 109.7° | 110.3° |
| C05 | C06 | H10 | 110.4° | 110.8° |
| C05 | C06 | H11 | 110.5° | 110.8° |
| C09 | C08 | C13 | 119.4° | 119.8° |
| C09 | C08 | C07 | 108.6° | 109.9° |
| C12 | C13 | C08 | 119.4° | 120.0° |
| C12 | C13 | C14 | 118.2° | 120.0° |
| C13 | C12 | H3 | 119.6° | 120.1° |
| C13 | C08 | C07 | 132.0° | 130.4° |
| C08 | C13 | C14 | 122.3° | 120.1° |
| C08 | C07 | C06 | 107.0° | 105.1° |
| C08 | C07 | H12 | 110.1° | 110.3° |
| C08 | C07 | H13 | 110.1° | 110.4° |
| C07 | C06 | H10 | 110.5° | 110.8° |
| C07 | C06 | H11 | 110.4° | 110.9° |
| C06 | C07 | H12 | 110.1° | 110.3° |
| C06 | C07 | H13 | 110.1° | 110.3° |
| C13 | C14 | N18 | 126.6° | 126.4° |
| C13 | C14 | N15 | 124.9° | 126.3° |
| N18 | C14 | N15 | 108.5° | 107.4° |
| C14 | N18 | C17 | 108.8° | 105.5° |
| C14 | N15 | O16 | 107.6° | 110.3° |
| N18 | C17 | O16 | 107.9° | 106.8° |
| N18 | C17 | C19 | 127.6° | 126.6° |
| N15 | O16 | C17 | 107.2° | 109.9° |
| N26 | C25 | C23 | 179.1° | 180.0° |
| O16 | C17 | C19 | 124.5° | 126.5° |
| C17 | C19 | C24 | 120.7° | 120.0° |
| C17 | C19 | C20 | 119.2° | 120.0° |
| C19 | C24 | C23 | 120.3° | 119.7° |
| C24 | C19 | C20 | 120.1° | 120.0° |
| C19 | C24 | H15 | 119.9° | 120.1° |
| C24 | C23 | C25 | 119.0° | 120.1° |
| C24 | C23 | C22 | 119.8° | 119.8° |
| C23 | C24 | H15 | 119.9° | 120.2° |
| C25 | C23 | C22 | 121.2° | 120.1° |
| C19 | C20 | C21 | 119.7° | 120.2° |
| C19 | C20 | H4 | 120.1° | 119.9° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C22 | O27 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.2° |
| C21 | C20 | H4 | 120.1° | 119.9° |
| C20 | C21 | H14 | 119.8° | 119.9° |
| C21 | C22 | O27 | 120.5° | 120.0° |
| C22 | C21 | H14 | 119.8° | 119.9° |
| C22 | O27 | C28 | 116.9° | 117.0° |
| O27 | C28 | C30 | 109.3° | 109.5° |
| O27 | C28 | C29 | 106.9° | 109.5° |
| O27 | C28 | H16 | 111.1° | 109.5° |
| C30 | C28 | C29 | 110.6° | 109.5° |
| C30 | C28 | H16 | 109.5° | 109.5° |
| C28 | C30 | H20 | 109.5° | 109.5° |
| C28 | C30 | H21 | 109.5° | 109.5° |
| C28 | C30 | H22 | 109.5° | 109.5° |
| C29 | C28 | H16 | 109.5° | 109.5° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| C28 | C29 | H18 | 109.5° | 109.5° |
| C28 | C29 | H19 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.4° | 109.5° |
| H10 | C06 | H11 | 109.4° | 110.9° |
| H12 | C07 | H13 | 109.5° | 110.3° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H19 | 109.5° | 109.4° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.4° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H5 | 119.9° | 120.1° |
| O01 | C02 | C03 | H6 | 119.9° | 120.0° |
| O01 | C02 | C03 | N04 | 156.7° | 65.0° |
| O01 | C02 | H5 | H6 | 120.3° | 120.0° |
| O01 | C02 | C03 | H7 | 36.5° | 175.0° |
| O01 | C02 | C03 | H8 | 83.1° | 55.0° |
| C02 | C03 | N04 | H7 | 120.1° | 120.0° |
| C02 | C03 | N04 | H8 | 120.2° | 119.9° |
| C02 | C03 | N04 | C05 | 132.6° | 180.0° |
| C03 | C02 | H5 | H6 | 120.3° | 119.9° |
| C02 | C03 | H7 | H8 | 119.5° | 120.0° |
| C02 | C03 | N04 | H23 | 107.5° | 56.0° |
| C03 | C02 | O01 | H25 | 180.0° | 179.9° |
| C03 | N04 | C05 | H23 | 119.9° | 124.0° |
| C03 | N04 | C05 | C09 | 113.0° | 86.4° |
| C03 | N04 | C05 | C06 | 129.3° | 157.8° |
| N04 | C03 | C02 | H5 | 83.4° | 175.0° |
| N04 | C03 | C02 | H6 | 36.8° | 55.0° |
| N04 | C03 | H7 | H8 | 119.5° | 120.0° |
| C03 | N04 | C05 | H9 | 7.1° | 35.8° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C09 | C05 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.4° | 0.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H3 | 179.3° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C09 | C05 | N04 | 51.5° | 43.9° |
| C10 | C09 | C05 | C08 | 179.7° | 180.0° |
| C10 | C09 | C05 | C06 | 172.0° | 162.8° |
| C10 | C09 | C08 | C13 | 0.9° | 0.0° |
| C10 | C09 | C08 | C07 | 179.8° | 180.0° |
| C09 | C10 | C11 | H2 | 179.7° | 180.0° |
| C10 | C09 | C05 | H9 | 69.2° | 78.3° |
| C11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | C08 | 1.2° | 0.1° |
| C11 | C12 | C13 | C14 | 178.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| N04 | C05 | C09 | C06 | 120.5° | 118.9° |
| N04 | C05 | C09 | H9 | 120.8° | 122.2° |
| N04 | C05 | C06 | H9 | 122.7° | 122.1° |
| N04 | C05 | C09 | C08 | 128.2° | 136.1° |
| N04 | C05 | C06 | C07 | 130.8° | 145.3° |
| C05 | N04 | C03 | H7 | 12.5° | 60.0° |
| C05 | N04 | C03 | H8 | 107.2° | 60.1° |
| N04 | C05 | C06 | H10 | 109.8° | 96.5° |
| N04 | C05 | C06 | H11 | 11.4° | 27.0° |
| C09 | C05 | C06 | H9 | 118.5° | 119.0° |
| C05 | C09 | C08 | C13 | 179.3° | 180.0° |
| C05 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C05 | C06 | C07 | 12.0° | 26.3° |
| C05 | C09 | C10 | H1 | 0.1° | 0.3° |
| C09 | C05 | C06 | H10 | 131.4° | 144.5° |
| C09 | C05 | C06 | H11 | 107.4° | 91.9° |
| C09 | C05 | N04 | H23 | 127.1° | 149.6° |
| C06 | C05 | C09 | C08 | 7.7° | 17.2° |
| C05 | C06 | C07 | C08 | 12.1° | 26.3° |
| C05 | C06 | C07 | H10 | 119.4° | 118.2° |
| C05 | C06 | C07 | H11 | 119.4° | 118.2° |
| C05 | C06 | H10 | H11 | 121.8° | 123.5° |
| C05 | C06 | C07 | H12 | 131.7° | 92.6° |
| C05 | C06 | C07 | H13 | 107.5° | 145.3° |
| C06 | C05 | N04 | H23 | 9.4° | 33.8° |
| C09 | C08 | C13 | C12 | 1.3° | 0.0° |
| C09 | C08 | C13 | C07 | 179.1° | 179.9° |
| C09 | C08 | C07 | C06 | 7.7° | 17.2° |
| C09 | C08 | C13 | C14 | 179.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C08 | C09 | C05 | H9 | 111.0° | 101.7° |
| C09 | C08 | C07 | H12 | 127.3° | 101.7° |
| C09 | C08 | C07 | H13 | 111.9° | 136.1° |
| C12 | C13 | C08 | C14 | 177.7° | 179.9° |
| C12 | C13 | C08 | C07 | 179.6° | 180.0° |
| C12 | C13 | C14 | N18 | 27.5° | 0.1° |
| C12 | C13 | C14 | N15 | 149.4° | 179.7° |
| C13 | C12 | C11 | H2 | 179.3° | 180.0° |
| C13 | C08 | C07 | C06 | 173.2° | 162.8° |
| C08 | C13 | C14 | N18 | 154.9° | 180.0° |
| C08 | C13 | C14 | N15 | 28.3° | 0.3° |
| C08 | C13 | C12 | H3 | 178.8° | 180.0° |
| C13 | C08 | C07 | H12 | 53.6° | 78.2° |
| C13 | C08 | C07 | H13 | 67.2° | 43.9° |
| C08 | C07 | C06 | H12 | 119.6° | 118.9° |
| C08 | C07 | C06 | H13 | 119.6° | 119.0° |
| C07 | C08 | C13 | C14 | 2.0° | 0.1° |
| C08 | C07 | C06 | H10 | 131.5° | 144.5° |
| C08 | C07 | C06 | H11 | 107.3° | 91.9° |
| C08 | C07 | H12 | H13 | 121.1° | 122.2° |
| C07 | C06 | C05 | H9 | 106.5° | 92.6° |
| C07 | C06 | H10 | H11 | 121.8° | 123.6° |
| C06 | C07 | H12 | H13 | 121.1° | 122.1° |
| C13 | C14 | N18 | N15 | 177.3° | 179.8° |
| C13 | C14 | N18 | C17 | 178.1° | 180.0° |
| C13 | C14 | N15 | O16 | 178.2° | 180.0° |
| C14 | C13 | C12 | H3 | 1.1° | 0.0° |
| N18 | C14 | N15 | O16 | 0.9° | 0.2° |
| C14 | N18 | C17 | O16 | 0.5° | 0.2° |
| C14 | N18 | C17 | C19 | 179.7° | 179.9° |
| N15 | C14 | N18 | C17 | 0.9° | 0.2° |
| C14 | N15 | O16 | C17 | 0.5° | 0.1° |
| N18 | C17 | O16 | N15 | 0.0° | 0.1° |
| N18 | C17 | O16 | C19 | 179.7° | 180.0° |
| N18 | C17 | C19 | C24 | 2.0° | 179.7° |
| N18 | C17 | C19 | C20 | 178.2° | 0.0° |
| N15 | O16 | C17 | C19 | 179.7° | 180.0° |
| N26 | C25 | C23 | C24 | 4.4° | 41.8° |
| N26 | C25 | C23 | C22 | 175.2° | 138.4° |
| O16 | C17 | C19 | C24 | 177.7° | 0.3° |
| O16 | C17 | C19 | C20 | 2.1° | 179.9° |
| C17 | C19 | C24 | C20 | 179.8° | 179.7° |
| C17 | C19 | C24 | C23 | 179.9° | 179.7° |
| C17 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C19 | C20 | H4 | 0.1° | 0.0° |
| C17 | C19 | C24 | H15 | 0.1° | 0.0° |
| C19 | C24 | C23 | H15 | 180.0° | 179.7° |
| C19 | C24 | C23 | C25 | 179.7° | 179.8° |
| C19 | C24 | C23 | C22 | 0.0° | 0.5° |
| C24 | C19 | C20 | C21 | 0.3° | 0.3° |
| C24 | C19 | C20 | H4 | 179.7° | 179.8° |
| C24 | C23 | C25 | C22 | 179.7° | 179.7° |
| C23 | C24 | C19 | C20 | 0.3° | 0.5° |
| C24 | C23 | C22 | C21 | 0.4° | 0.3° |
| C24 | C23 | C22 | O27 | 179.9° | 179.7° |
| C25 | C23 | C22 | C21 | 179.9° | 180.0° |
| C25 | C23 | C22 | O27 | 0.2° | 0.0° |
| C25 | C23 | C24 | H15 | 0.2° | 0.0° |
| C19 | C20 | C21 | H4 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H14 | 179.8° | 180.0° |
| C20 | C19 | C24 | H15 | 179.7° | 179.8° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C23 | C22 | C21 | O27 | 179.7° | 180.0° |
| C23 | C22 | O27 | C28 | 176.1° | 174.6° |
| C23 | C22 | C21 | H14 | 179.5° | 180.0° |
| C22 | C23 | C24 | H15 | 179.9° | 179.8° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | O27 | 179.8° | 180.0° |
| C21 | C22 | O27 | C28 | 4.2° | 5.5° |
| C22 | C21 | C20 | H4 | 179.9° | 180.0° |
| C22 | O27 | C28 | C30 | 60.3° | 155.2° |
| C22 | O27 | C28 | C29 | 180.0° | 84.8° |
| O27 | C22 | C21 | H14 | 0.2° | 0.0° |
| C22 | O27 | C28 | H16 | 60.6° | 35.2° |
| O27 | C28 | C30 | C29 | 117.4° | 120.0° |
| O27 | C28 | C30 | H16 | 121.9° | 120.0° |
| O27 | C28 | C29 | H16 | 120.4° | 120.0° |
| O27 | C28 | C29 | H17 | 180.0° | 60.0° |
| O27 | C28 | C29 | H18 | 60.0° | 180.0° |
| O27 | C28 | C29 | H19 | 60.0° | 60.0° |
| O27 | C28 | C30 | H20 | 180.0° | 60.0° |
| O27 | C28 | C30 | H21 | 60.0° | 60.0° |
| O27 | C28 | C30 | H22 | 60.0° | 180.0° |
| C30 | C28 | C29 | H16 | 120.7° | 120.0° |
| C30 | C28 | C29 | H17 | 61.1° | 60.0° |
| C30 | C28 | C29 | H18 | 178.9° | 60.0° |
| C30 | C28 | C29 | H19 | 58.9° | 179.9° |
| C28 | C30 | H20 | H21 | 120.0° | 120.0° |
| C28 | C30 | H20 | H22 | 120.0° | 120.0° |
| C28 | C30 | H21 | H22 | 120.0° | 120.0° |
| C28 | C29 | H17 | H18 | 120.0° | 120.0° |
| C28 | C29 | H17 | H19 | 120.0° | 120.0° |
| C28 | C29 | H18 | H19 | 120.0° | 120.0° |
| C29 | C28 | C30 | H20 | 62.6° | 60.0° |
| C29 | C28 | C30 | H21 | 57.4° | 180.0° |
| C29 | C28 | C30 | H22 | 177.4° | 60.0° |
| H1 | C10 | C11 | H2 | 0.3° | 0.4° |
| H2 | C11 | C12 | H3 | 0.7° | 0.0° |
| H4 | C20 | C21 | H14 | 0.2° | 0.0° |
| H5 | C02 | C03 | H7 | 156.4° | 54.9° |
| H5 | C02 | C03 | H8 | 36.8° | 65.1° |
| H5 | C02 | O01 | H25 | 60.1° | 60.1° |
| H6 | C02 | C03 | H7 | 83.3° | 65.0° |
| H6 | C02 | C03 | H8 | 157.0° | 175.0° |
| H6 | C02 | O01 | H25 | 60.1° | 59.9° |
| H7 | C03 | N04 | H23 | 132.4° | 176.0° |
| H8 | C03 | N04 | H23 | 12.7° | 63.9° |
| H9 | C05 | C06 | H10 | 12.9° | 25.6° |
| H9 | C05 | C06 | H11 | 134.1° | 149.1° |
| H9 | C05 | N04 | H23 | 112.8° | 88.2° |
| H10 | C06 | C07 | H12 | 108.9° | 25.6° |
| H10 | C06 | C07 | H13 | 11.9° | 96.5° |
| H11 | C06 | C07 | H12 | 12.3° | 149.2° |
| H11 | C06 | C07 | H13 | 133.1° | 27.1° |
| H16 | C28 | C29 | H17 | 59.6° | 180.0° |
| H16 | C28 | C29 | H18 | 60.4° | 60.0° |
| H16 | C28 | C29 | H19 | 179.6° | 60.1° |
| H16 | C28 | C30 | H20 | 58.1° | NaN° |
| H16 | C28 | C30 | H21 | 178.1° | 60.0° |
| H16 | C28 | C30 | H22 | 61.9° | 60.0° |
| H17 | C29 | H18 | H19 | 120.0° | 120.0° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
