EMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C5 | doub | 1.22Å | 1.26Å | |
| C5 | C6 | sing | 1.47Å | 1.41Å | |
| C5 | C4 | sing | 1.49Å | 1.44Å | |
| O10 | C4 | sing | 1.35Å | 1.38Å | |
| C6 | C7 | doub | 1.35Å | 1.42Å | |
| C4 | C3 | doub | 1.35Å | 1.44Å | |
| C7 | O11 | sing | 1.35Å | 1.40Å | |
| C7 | C2 | sing | 1.49Å | 1.43Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C12 | sing | 1.51Å | 1.57Å | |
| C2 | O9 | doub | 1.21Å | 1.27Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O10 | H2 | sing | 0.97Å | 0.95Å | |
| O11 | H3 | sing | 0.97Å | 0.95Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C5 | C6 | 118.5° | 119.9° |
| O8 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H1 | 119.9° | 120.0° |
| C5 | C4 | O10 | 117.4° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| O10 | C4 | C3 | 121.6° | 120.0° |
| C4 | O10 | H2 | 109.5° | 114.0° |
| C6 | C7 | O11 | 120.2° | 120.0° |
| C6 | C7 | C2 | 120.2° | 120.0° |
| C7 | C6 | H1 | 119.9° | 120.0° |
| C4 | C3 | C2 | 117.2° | 120.0° |
| C4 | C3 | C12 | 117.0° | 120.0° |
| O11 | C7 | C2 | 119.6° | 120.0° |
| C7 | O11 | H3 | 109.5° | 114.0° |
| C7 | C2 | C3 | 120.7° | 120.0° |
| C7 | C2 | O9 | 115.5° | 120.0° |
| C2 | C3 | C12 | 125.8° | 120.0° |
| C3 | C2 | O9 | 123.8° | 120.0° |
| C3 | C12 | C13 | 116.0° | 109.5° |
| C3 | C12 | H4 | 107.8° | 109.5° |
| C3 | C12 | H25 | 107.8° | 109.4° |
| C12 | C13 | C14 | 116.9° | 109.5° |
| C13 | C12 | H4 | 107.8° | 109.5° |
| C12 | C13 | H5 | 107.6° | 109.5° |
| C13 | C12 | H25 | 107.8° | 109.5° |
| C12 | C13 | H26 | 107.6° | 109.5° |
| C13 | C14 | C15 | 105.0° | 109.5° |
| C14 | C13 | H5 | 107.6° | 109.5° |
| C13 | C14 | H6 | 110.6° | 109.5° |
| C13 | C14 | H7 | 110.6° | 109.4° |
| C14 | C13 | H26 | 107.6° | 109.5° |
| C14 | C15 | C16 | 116.3° | 109.5° |
| C15 | C14 | H6 | 110.6° | 109.5° |
| C15 | C14 | H7 | 110.6° | 109.5° |
| C14 | C15 | H8 | 107.8° | 109.5° |
| C14 | C15 | H9 | 107.8° | 109.5° |
| C15 | C16 | C17 | 106.8° | 109.5° |
| C16 | C15 | H8 | 107.7° | 109.5° |
| C16 | C15 | H9 | 107.7° | 109.5° |
| C15 | C16 | H10 | 110.1° | 109.4° |
| C15 | C16 | H11 | 110.1° | 109.5° |
| C16 | C17 | C18 | 114.0° | 109.4° |
| C17 | C16 | H10 | 110.1° | 109.4° |
| C17 | C16 | H11 | 110.2° | 109.5° |
| C16 | C17 | H12 | 108.3° | 109.4° |
| C16 | C17 | H13 | 108.4° | 109.5° |
| C17 | C18 | C19 | 108.3° | 109.4° |
| C18 | C17 | H12 | 108.3° | 109.5° |
| C18 | C17 | H13 | 108.3° | 109.5° |
| C17 | C18 | H14 | 109.8° | 109.5° |
| C17 | C18 | H15 | 109.7° | 109.5° |
| C18 | C19 | C20 | 112.5° | 109.4° |
| C19 | C18 | H14 | 109.8° | 109.4° |
| C19 | C18 | H15 | 109.8° | 109.5° |
| C18 | C19 | H16 | 108.7° | 109.4° |
| C18 | C19 | H17 | 108.7° | 109.5° |
| C19 | C20 | C21 | 110.0° | 109.5° |
| C20 | C19 | H16 | 108.7° | 109.5° |
| C20 | C19 | H17 | 108.7° | 109.5° |
| C19 | C20 | H18 | 109.3° | 109.5° |
| C19 | C20 | H19 | 109.4° | 109.5° |
| C20 | C21 | C22 | 111.0° | 109.5° |
| C21 | C20 | H18 | 109.3° | 109.5° |
| C21 | C20 | H19 | 109.3° | 109.4° |
| C20 | C21 | H20 | 109.1° | 109.5° |
| C20 | C21 | H21 | 109.1° | 109.5° |
| C22 | C21 | H20 | 109.1° | 109.4° |
| C22 | C21 | H21 | 109.1° | 109.4° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H23 | 109.5° | 109.4° |
| C21 | C22 | H24 | 109.5° | 109.4° |
| H4 | C12 | H25 | 109.5° | 109.5° |
| H5 | C13 | H26 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.6° |
| H22 | C22 | H24 | 109.5° | 109.5° |
| H23 | C22 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C5 | C6 | C4 | 179.9° | 179.7° |
| O8 | C5 | C4 | O10 | 0.3° | 0.2° |
| O8 | C5 | C6 | C7 | 179.7° | 180.0° |
| O8 | C5 | C4 | C3 | 179.8° | 179.7° |
| O8 | C5 | C6 | H1 | 0.3° | 0.3° |
| C6 | C5 | C4 | O10 | 179.8° | 179.9° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | O11 | 179.8° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C5 | C4 | O10 | C3 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C12 | 179.8° | 180.0° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C5 | C4 | O10 | H2 | 0.1° | 0.0° |
| O10 | C4 | C3 | C2 | 180.0° | 179.9° |
| O10 | C4 | C3 | C12 | 0.2° | 0.0° |
| C6 | C7 | O11 | C2 | 179.9° | 179.5° |
| C6 | C7 | C2 | C3 | 0.1° | 0.5° |
| C6 | C7 | C2 | O9 | 180.0° | 179.7° |
| C6 | C7 | O11 | H3 | 179.9° | 0.0° |
| C4 | C3 | C2 | C7 | 0.2° | 0.3° |
| C4 | C3 | C2 | C12 | 179.8° | 180.0° |
| C4 | C3 | C2 | O9 | 179.9° | 180.0° |
| C4 | C3 | C12 | C13 | 179.2° | 95.0° |
| C3 | C4 | O10 | H2 | 179.9° | 179.9° |
| C4 | C3 | C12 | H4 | 59.8° | 145.0° |
| C4 | C3 | C12 | H25 | 58.3° | 25.0° |
| O11 | C7 | C2 | C3 | 180.0° | 179.9° |
| O11 | C7 | C2 | O9 | 0.1° | 0.2° |
| O11 | C7 | C6 | H1 | 0.2° | 0.2° |
| C7 | C2 | C3 | O9 | 179.9° | 179.7° |
| C7 | C2 | C3 | C12 | 179.6° | 179.8° |
| C2 | C7 | C6 | H1 | 179.9° | 179.8° |
| C2 | C7 | O11 | H3 | 0.0° | 179.5° |
| C2 | C3 | C12 | C13 | 0.6° | 85.0° |
| C2 | C3 | C12 | H4 | 120.4° | 35.0° |
| C2 | C3 | C12 | H25 | 121.5° | 155.0° |
| C12 | C3 | C2 | O9 | 0.3° | 0.0° |
| C3 | C12 | C13 | H4 | 120.9° | 120.0° |
| C3 | C12 | C13 | H25 | 120.9° | 119.9° |
| C3 | C12 | C13 | C14 | 179.8° | 180.0° |
| C3 | C12 | H4 | H25 | 117.0° | 119.9° |
| C3 | C12 | C13 | H5 | 58.8° | 60.0° |
| C3 | C12 | C13 | H26 | 59.1° | 60.0° |
| C12 | C13 | C14 | H5 | 121.1° | 120.0° |
| C12 | C13 | C14 | H26 | 121.1° | 120.0° |
| C12 | C13 | C14 | C15 | 161.3° | 180.0° |
| C13 | C12 | H4 | H25 | 117.0° | 120.0° |
| C12 | C13 | H5 | H26 | 116.6° | 120.0° |
| C12 | C13 | C14 | H6 | 79.4° | 59.9° |
| C12 | C13 | C14 | H7 | 42.0° | 60.0° |
| C13 | C14 | C15 | H6 | 119.3° | 120.1° |
| C13 | C14 | C15 | H7 | 119.3° | 120.0° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C14 | C13 | C12 | H4 | 59.2° | 59.9° |
| C14 | C13 | H5 | H26 | 116.6° | 120.0° |
| C13 | C14 | H6 | H7 | 122.1° | 119.9° |
| C13 | C14 | C15 | H8 | 60.2° | 59.9° |
| C13 | C14 | C15 | H9 | 57.8° | 60.0° |
| C14 | C13 | C12 | H25 | 58.9° | 60.1° |
| C14 | C15 | C16 | H8 | 121.0° | 120.0° |
| C14 | C15 | C16 | H9 | 121.0° | 120.0° |
| C14 | C15 | C16 | C17 | 178.8° | 180.0° |
| C15 | C14 | C13 | H5 | 40.2° | 60.0° |
| C15 | C14 | H6 | H7 | 122.1° | 120.0° |
| C14 | C15 | H8 | H9 | 116.9° | 119.9° |
| C14 | C15 | C16 | H10 | 59.2° | 60.0° |
| C14 | C15 | C16 | H11 | 61.6° | 60.0° |
| C15 | C14 | C13 | H26 | 77.6° | 60.0° |
| C15 | C16 | C17 | H10 | 119.6° | 120.0° |
| C15 | C16 | C17 | H11 | 119.6° | 120.0° |
| C15 | C16 | C17 | C18 | 178.2° | 180.0° |
| C16 | C15 | C14 | H6 | 59.5° | 59.9° |
| C16 | C15 | C14 | H7 | 61.9° | 60.0° |
| C16 | C15 | H8 | H9 | 116.9° | 120.0° |
| C15 | C16 | H10 | H11 | 121.2° | 120.0° |
| C15 | C16 | C17 | H12 | 61.1° | 60.0° |
| C15 | C16 | C17 | H13 | 57.6° | 60.0° |
| C16 | C17 | C18 | H12 | 120.7° | 120.0° |
| C16 | C17 | C18 | H13 | 120.7° | 120.0° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C17 | C16 | C15 | H8 | 60.2° | 60.0° |
| C17 | C16 | C15 | H9 | 57.8° | 59.9° |
| C17 | C16 | H10 | H11 | 121.3° | 120.0° |
| C16 | C17 | H12 | H13 | 118.0° | 120.0° |
| C16 | C17 | C18 | H14 | 59.9° | 60.0° |
| C16 | C17 | C18 | H15 | 60.4° | 60.0° |
| C17 | C18 | C19 | H14 | 119.8° | 120.0° |
| C17 | C18 | C19 | H15 | 119.8° | 120.0° |
| C17 | C18 | C19 | C20 | 179.1° | 180.0° |
| C18 | C17 | C16 | H10 | 58.6° | 60.0° |
| C18 | C17 | C16 | H11 | 62.2° | 60.0° |
| C18 | C17 | H12 | H13 | 117.9° | 120.0° |
| C17 | C18 | H14 | H15 | 120.5° | 120.0° |
| C17 | C18 | C19 | H16 | 60.5° | 60.0° |
| C17 | C18 | C19 | H17 | 58.6° | 60.0° |
| C18 | C19 | C20 | H16 | 120.4° | 120.0° |
| C18 | C19 | C20 | H17 | 120.4° | 120.0° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | C18 | C17 | H12 | 59.6° | 60.0° |
| C19 | C18 | C17 | H13 | 59.0° | 60.0° |
| C19 | C18 | H14 | H15 | 120.5° | 120.0° |
| C18 | C19 | H16 | H17 | 118.6° | 120.1° |
| C18 | C19 | C20 | H18 | 60.2° | 60.0° |
| C18 | C19 | C20 | H19 | 59.7° | 60.0° |
| C19 | C20 | C21 | H18 | 120.0° | 120.0° |
| C19 | C20 | C21 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H14 | 59.2° | 60.0° |
| C20 | C19 | C18 | H15 | 61.1° | 60.0° |
| C20 | C19 | H16 | H17 | 118.6° | 120.0° |
| C19 | C20 | H18 | H19 | 119.8° | 120.0° |
| C19 | C20 | C21 | H20 | 59.9° | 60.0° |
| C19 | C20 | C21 | H21 | 59.6° | 60.0° |
| C20 | C21 | C22 | H20 | 120.2° | 120.1° |
| C20 | C21 | C22 | H21 | 120.2° | 120.0° |
| C21 | C20 | C19 | H16 | 59.3° | 60.0° |
| C21 | C20 | C19 | H17 | 59.8° | 60.0° |
| C21 | C20 | H18 | H19 | 119.8° | 120.0° |
| C20 | C21 | H20 | H21 | 119.3° | 120.1° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | C22 | H23 | 60.0° | 59.9° |
| C20 | C21 | C22 | H24 | 60.0° | 60.0° |
| C22 | C21 | C20 | H18 | 59.8° | 60.0° |
| C22 | C21 | C20 | H19 | 60.0° | 60.0° |
| C22 | C21 | H20 | H21 | 119.3° | 119.9° |
| C21 | C22 | H22 | H23 | 120.0° | 120.0° |
| C21 | C22 | H22 | H24 | 120.0° | 120.0° |
| C21 | C22 | H23 | H24 | 120.0° | 119.9° |
| H4 | C12 | C13 | H5 | 179.7° | 180.0° |
| H4 | C12 | C13 | H26 | 61.9° | 60.1° |
| H5 | C13 | C14 | H6 | 159.5° | 179.9° |
| H5 | C13 | C14 | H7 | 79.1° | 60.0° |
| H5 | C13 | C12 | H25 | 62.2° | 60.0° |
| H6 | C14 | C15 | H8 | 179.5° | 180.0° |
| H6 | C14 | C15 | H9 | 61.5° | 60.1° |
| H6 | C14 | C13 | H26 | 41.7° | 60.1° |
| H7 | C14 | C15 | H8 | 59.1° | 60.0° |
| H7 | C14 | C15 | H9 | 177.1° | 180.0° |
| H7 | C14 | C13 | H26 | 163.1° | 180.0° |
| H8 | C15 | C16 | H10 | 179.8° | 180.0° |
| H8 | C15 | C16 | H11 | 59.4° | 60.0° |
| H9 | C15 | C16 | H10 | 61.8° | 60.0° |
| H9 | C15 | C16 | H11 | 177.4° | 180.0° |
| H10 | C16 | C17 | H12 | 179.3° | NaN° |
| H10 | C16 | C17 | H13 | 62.0° | 60.0° |
| H11 | C16 | C17 | H12 | 58.4° | 60.0° |
| H11 | C16 | C17 | H13 | 177.1° | 180.0° |
| H12 | C17 | C18 | H14 | 179.5° | NaN° |
| H12 | C17 | C18 | H15 | 60.2° | 59.9° |
| H13 | C17 | C18 | H14 | 60.8° | 59.9° |
| H13 | C17 | C18 | H15 | 178.9° | 180.0° |
| H14 | C18 | C19 | H16 | 179.7° | 180.0° |
| H14 | C18 | C19 | H17 | 61.2° | 60.0° |
| H15 | C18 | C19 | H16 | 59.3° | 60.0° |
| H15 | C18 | C19 | H17 | 178.4° | 180.0° |
| H16 | C19 | C20 | H18 | 179.4° | NaN° |
| H16 | C19 | C20 | H19 | 60.8° | 59.9° |
| H17 | C19 | C20 | H18 | 60.2° | 60.0° |
| H17 | C19 | C20 | H19 | 179.9° | 180.0° |
| H18 | C20 | C21 | H20 | 180.0° | 180.0° |
| H18 | C20 | C21 | H21 | 60.4° | 60.0° |
| H19 | C20 | C21 | H20 | 60.2° | 60.0° |
| H19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H20 | C21 | C22 | H22 | 59.8° | 59.9° |
| H20 | C21 | C22 | H23 | 179.8° | 180.0° |
| H20 | C21 | C22 | H24 | 60.3° | 60.1° |
| H21 | C21 | C22 | H22 | 59.8° | 60.0° |
| H21 | C21 | C22 | H23 | 60.3° | 60.1° |
| H21 | C21 | C22 | H24 | 179.8° | 180.0° |
| H22 | C22 | H23 | H24 | 120.0° | 120.0° |
| H25 | C12 | C13 | H26 | 180.0° | 179.9° |
