3MJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| O10 | C6 | sing | 1.36Å | 1.39Å | |
| O22 | C1 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | C11 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C5 | O9 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C4 | O8 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| O8 | H17 | sing | 0.97Å | 0.95Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å | |
| O10 | H19 | sing | 0.97Å | 0.95Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 116.7° | 109.4° |
| C16 | C17 | C18 | 115.1° | 109.5° |
| C17 | C16 | H13 | 107.6° | 109.5° |
| C17 | C16 | H14 | 107.6° | 109.5° |
| C16 | C17 | H15 | 108.0° | 109.5° |
| C16 | C17 | H16 | 108.0° | 109.5° |
| C16 | C15 | C14 | 105.6° | 109.5° |
| C16 | C15 | H11 | 110.4° | 109.5° |
| C16 | C15 | H12 | 110.5° | 109.5° |
| C15 | C16 | H13 | 107.6° | 109.4° |
| C15 | C16 | H14 | 107.7° | 109.5° |
| C17 | C18 | C19 | 112.2° | 109.5° |
| C18 | C17 | H15 | 108.1° | 109.4° |
| C18 | C17 | H16 | 108.1° | 109.5° |
| C17 | C18 | H20 | 108.8° | 109.4° |
| C17 | C18 | H21 | 108.8° | 109.5° |
| O10 | C6 | C7 | 122.2° | 120.0° |
| O10 | C6 | C5 | 119.8° | 120.0° |
| C6 | O10 | H19 | 109.5° | 114.0° |
| O22 | C1 | C2 | 117.6° | 120.0° |
| O22 | C1 | C11 | 120.5° | 120.0° |
| C18 | C19 | C20 | 111.7° | 109.5° |
| C19 | C18 | H20 | 108.8° | 109.5° |
| C19 | C18 | H21 | 108.8° | 109.5° |
| C18 | C19 | H22 | 108.9° | 109.5° |
| C18 | C19 | H23 | 108.9° | 109.5° |
| C6 | C7 | C2 | 120.5° | 119.9° |
| C7 | C6 | C5 | 118.0° | 120.1° |
| C6 | C7 | H1 | 119.8° | 120.0° |
| C7 | C2 | C1 | 118.7° | 120.1° |
| C7 | C2 | C3 | 120.9° | 119.9° |
| C2 | C7 | H1 | 119.8° | 120.1° |
| C6 | C5 | O9 | 116.4° | 119.9° |
| C6 | C5 | C4 | 121.6° | 120.2° |
| C15 | C14 | C13 | 113.0° | 109.5° |
| C15 | C14 | H9 | 108.6° | 109.5° |
| C15 | C14 | H10 | 108.6° | 109.5° |
| C14 | C15 | H11 | 110.4° | 109.4° |
| C14 | C15 | H12 | 110.4° | 109.5° |
| C2 | C1 | C11 | 121.8° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C11 | C12 | 111.3° | 109.4° |
| C1 | C11 | H3 | 109.0° | 109.5° |
| C1 | C11 | H4 | 109.0° | 109.4° |
| C14 | C13 | C12 | 106.7° | 109.5° |
| C14 | C13 | H7 | 110.2° | 109.5° |
| C14 | C13 | H8 | 110.2° | 109.5° |
| C13 | C14 | H9 | 108.6° | 109.4° |
| C13 | C14 | H10 | 108.6° | 109.5° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C19 | C20 | C21 | 109.2° | 109.5° |
| C20 | C19 | H22 | 108.9° | 109.4° |
| C20 | C19 | H23 | 108.9° | 109.5° |
| C19 | C20 | H24 | 109.5° | 109.4° |
| C19 | C20 | H25 | 109.6° | 109.5° |
| O9 | C5 | C4 | 122.0° | 119.9° |
| C5 | O9 | H18 | 109.5° | 114.1° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C5 | C4 | O8 | 123.6° | 120.0° |
| C3 | C4 | O8 | 117.2° | 119.9° |
| C4 | C3 | H2 | 120.0° | 120.1° |
| C11 | C12 | C13 | 113.6° | 109.5° |
| C12 | C11 | H3 | 109.0° | 109.5° |
| C12 | C11 | H4 | 109.0° | 109.5° |
| C11 | C12 | H5 | 108.5° | 109.5° |
| C11 | C12 | H6 | 108.4° | 109.4° |
| C4 | O8 | H17 | 109.5° | 114.0° |
| C13 | C12 | H5 | 108.4° | 109.5° |
| C13 | C12 | H6 | 108.5° | 109.5° |
| C12 | C13 | H7 | 110.1° | 109.4° |
| C12 | C13 | H8 | 110.2° | 109.5° |
| C21 | C20 | H24 | 109.5° | 109.5° |
| C21 | C20 | H25 | 109.5° | 109.5° |
| C20 | C21 | H26 | 109.5° | 109.5° |
| C20 | C21 | H27 | 109.5° | 109.5° |
| C20 | C21 | H28 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.5° |
| H26 | C21 | H27 | 109.5° | 109.4° |
| H26 | C21 | H28 | 109.4° | 109.4° |
| H27 | C21 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H13 | 121.0° | 120.0° |
| C17 | C16 | C15 | H14 | 121.0° | 120.0° |
| C16 | C17 | C18 | H15 | 120.8° | 120.0° |
| C16 | C17 | C18 | H16 | 120.8° | 120.1° |
| C16 | C17 | C18 | C19 | 128.9° | 180.0° |
| C17 | C16 | C15 | C14 | 120.5° | 180.0° |
| C17 | C16 | C15 | H11 | 120.1° | 60.1° |
| C17 | C16 | C15 | H12 | 1.2° | 60.0° |
| C17 | C16 | H13 | H14 | 116.7° | 120.1° |
| C16 | C17 | H15 | H16 | 117.4° | 120.1° |
| C16 | C17 | C18 | H20 | 8.5° | 60.0° |
| C16 | C17 | C18 | H21 | 110.6° | 59.9° |
| C15 | C16 | C17 | C18 | 39.7° | 180.0° |
| C16 | C15 | C14 | H11 | 119.4° | 119.9° |
| C16 | C15 | C14 | H12 | 119.4° | 120.1° |
| C16 | C15 | C14 | C13 | 176.1° | 180.0° |
| C16 | C15 | C14 | H9 | 63.4° | 60.1° |
| C16 | C15 | C14 | H10 | 55.6° | 59.9° |
| C16 | C15 | H11 | H12 | 121.8° | 120.1° |
| C15 | C16 | H13 | H14 | 116.7° | 120.0° |
| C15 | C16 | C17 | H15 | 160.6° | 60.1° |
| C15 | C16 | C17 | H16 | 81.1° | 59.9° |
| C17 | C18 | C19 | H20 | 120.4° | 119.9° |
| C17 | C18 | C19 | H21 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 119.6° | 180.0° |
| C18 | C17 | C16 | H13 | 160.8° | 60.1° |
| C18 | C17 | C16 | H14 | 81.3° | 60.0° |
| C18 | C17 | H15 | H16 | 117.5° | 120.0° |
| C17 | C18 | H20 | H21 | 118.7° | 120.0° |
| C17 | C18 | C19 | H22 | 120.0° | 60.1° |
| C17 | C18 | C19 | H23 | 0.7° | 60.0° |
| O10 | C6 | C7 | C5 | 179.9° | 180.0° |
| O10 | C6 | C7 | C2 | 179.4° | 180.0° |
| O10 | C6 | C5 | O9 | 0.3° | 0.1° |
| O10 | C6 | C5 | C4 | 179.5° | 180.0° |
| O10 | C6 | C7 | H1 | 0.6° | 0.3° |
| O22 | C1 | C2 | C7 | 22.1° | 0.0° |
| O22 | C1 | C2 | C11 | 178.7° | 180.0° |
| O22 | C1 | C2 | C3 | 157.4° | 180.0° |
| O22 | C1 | C11 | C12 | 48.1° | 0.0° |
| O22 | C1 | C11 | H3 | 168.4° | 120.0° |
| O22 | C1 | C11 | H4 | 72.2° | 120.0° |
| C18 | C19 | C20 | H22 | 120.3° | 119.9° |
| C18 | C19 | C20 | H23 | 120.3° | 120.0° |
| C18 | C19 | C20 | C21 | 160.2° | 180.0° |
| C19 | C18 | C17 | H15 | 110.3° | 60.0° |
| C19 | C18 | C17 | H16 | 8.1° | 59.9° |
| C19 | C18 | H20 | H21 | 118.8° | 120.1° |
| C18 | C19 | H22 | H23 | 119.0° | 120.1° |
| C18 | C19 | C20 | H24 | 79.9° | 60.0° |
| C18 | C19 | C20 | H25 | 40.3° | 59.9° |
| C6 | C7 | C2 | H1 | 180.0° | 179.6° |
| C6 | C7 | C2 | C1 | 179.6° | 180.0° |
| C6 | C7 | C2 | C3 | 0.8° | 0.0° |
| C7 | C6 | C5 | O9 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | O10 | H19 | 180.0° | 89.9° |
| C2 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C2 | C1 | C3 | 179.6° | 180.0° |
| C7 | C2 | C1 | C11 | 159.1° | 180.0° |
| C7 | C2 | C3 | C4 | 1.0° | 0.0° |
| C7 | C2 | C3 | H2 | 179.0° | 179.9° |
| C6 | C5 | O9 | C4 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | O8 | 178.8° | 180.0° |
| C5 | C6 | C7 | H1 | 179.5° | 179.7° |
| C6 | C5 | O9 | H18 | 180.0° | 90.0° |
| C5 | C6 | O10 | H19 | 0.1° | 90.1° |
| C15 | C14 | C13 | H9 | 120.5° | 120.0° |
| C15 | C14 | C13 | H10 | 120.5° | 120.1° |
| C15 | C14 | C13 | C12 | 172.6° | 180.0° |
| C15 | C14 | C13 | H7 | 53.1° | 60.1° |
| C15 | C14 | C13 | H8 | 67.8° | 59.9° |
| C15 | C14 | H9 | H10 | 118.4° | 120.0° |
| C14 | C15 | H11 | H12 | 121.7° | 120.0° |
| C14 | C15 | C16 | H13 | 0.5° | 60.0° |
| C14 | C15 | C16 | H14 | 118.4° | 60.0° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C2 | C1 | C11 | C12 | 133.2° | 180.0° |
| C1 | C2 | C7 | H1 | 0.4° | 0.4° |
| C1 | C2 | C3 | H2 | 0.5° | 0.1° |
| C2 | C1 | C11 | H3 | 12.9° | 60.0° |
| C2 | C1 | C11 | H4 | 106.5° | 60.0° |
| C11 | C1 | C2 | C3 | 21.3° | 0.0° |
| C1 | C11 | C12 | H3 | 120.3° | 120.0° |
| C1 | C11 | C12 | H4 | 120.3° | 119.9° |
| C1 | C11 | C12 | C13 | 121.2° | 180.0° |
| C1 | C11 | H3 | H4 | 119.1° | 119.9° |
| C1 | C11 | C12 | H5 | 0.6° | 60.0° |
| C1 | C11 | C12 | H6 | 118.2° | 60.0° |
| C14 | C13 | C12 | C11 | 115.0° | 180.0° |
| C14 | C13 | C12 | H7 | 119.5° | 119.9° |
| C14 | C13 | C12 | H8 | 119.6° | 120.1° |
| C14 | C13 | C12 | H5 | 5.6° | 60.1° |
| C14 | C13 | C12 | H6 | 124.4° | 60.0° |
| C14 | C13 | H7 | H8 | 121.3° | 120.1° |
| C13 | C14 | H9 | H10 | 118.4° | 120.0° |
| C13 | C14 | C15 | H11 | 56.7° | 60.1° |
| C13 | C14 | C15 | H12 | 64.5° | 59.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | O8 | 179.2° | 180.0° |
| C3 | C2 | C7 | H1 | 179.2° | 179.7° |
| C19 | C20 | C21 | H24 | 119.9° | 119.9° |
| C19 | C20 | C21 | H25 | 120.0° | 120.0° |
| C20 | C19 | C18 | H20 | 0.7° | 60.1° |
| C20 | C19 | C18 | H21 | 119.9° | 60.0° |
| C20 | C19 | H22 | H23 | 119.0° | 120.0° |
| C19 | C20 | H24 | H25 | 120.2° | 120.0° |
| C19 | C20 | C21 | H26 | 180.0° | 60.1° |
| C19 | C20 | C21 | H27 | 60.0° | 59.9° |
| C19 | C20 | C21 | H28 | 60.0° | 180.0° |
| O9 | C5 | C4 | C3 | 179.7° | 180.0° |
| O9 | C5 | C4 | O8 | 1.3° | 0.0° |
| C5 | C4 | C3 | O8 | 178.4° | 180.0° |
| C5 | C4 | C3 | H2 | 179.2° | 179.9° |
| C5 | C4 | O8 | H17 | 180.0° | 90.0° |
| C4 | C5 | O9 | H18 | 0.1° | 89.9° |
| C3 | C4 | O8 | H17 | 1.6° | 90.0° |
| C11 | C12 | C13 | H5 | 120.6° | 120.0° |
| C11 | C12 | C13 | H6 | 120.6° | 120.0° |
| C12 | C11 | H3 | H4 | 119.2° | 120.1° |
| C11 | C12 | H5 | H6 | 118.1° | 120.0° |
| C11 | C12 | C13 | H7 | 4.5° | 60.0° |
| C11 | C12 | C13 | H8 | 125.4° | 59.9° |
| O8 | C4 | C3 | H2 | 0.8° | 0.1° |
| C13 | C12 | C11 | H3 | 118.5° | 60.0° |
| C13 | C12 | C11 | H4 | 1.0° | 60.0° |
| C13 | C12 | H5 | H6 | 118.1° | 120.0° |
| C12 | C13 | H7 | H8 | 121.3° | 120.0° |
| C12 | C13 | C14 | H9 | 66.9° | 60.0° |
| C12 | C13 | C14 | H10 | 52.1° | 59.9° |
| C21 | C20 | C19 | H22 | 39.9° | 60.1° |
| C21 | C20 | C19 | H23 | 79.5° | 60.0° |
| C21 | C20 | H24 | H25 | 120.1° | 120.1° |
| C20 | C21 | H26 | H27 | 120.0° | 120.1° |
| C20 | C21 | H26 | H28 | 120.0° | 120.0° |
| C20 | C21 | H27 | H28 | 120.0° | 120.1° |
| H3 | C11 | C12 | H5 | 120.9° | 180.0° |
| H3 | C11 | C12 | H6 | 2.1° | 60.0° |
| H4 | C11 | C12 | H5 | 119.7° | 60.0° |
| H4 | C11 | C12 | H6 | 121.6° | 180.0° |
| H5 | C12 | C13 | H7 | 125.2° | 180.0° |
| H5 | C12 | C13 | H8 | 113.9° | 60.1° |
| H6 | C12 | C13 | H7 | 116.0° | 60.0° |
| H6 | C12 | C13 | H8 | 4.8° | 179.9° |
| H7 | C13 | C14 | H9 | 173.6° | 179.9° |
| H7 | C13 | C14 | H10 | 67.4° | 60.0° |
| H8 | C13 | C14 | H9 | 52.7° | 60.1° |
| H8 | C13 | C14 | H10 | 171.7° | 180.0° |
| H9 | C14 | C15 | H11 | 177.2° | 180.0° |
| H9 | C14 | C15 | H12 | 56.0° | 60.0° |
| H10 | C14 | C15 | H11 | 63.8° | 60.0° |
| H10 | C14 | C15 | H12 | 175.0° | 180.0° |
| H11 | C15 | C16 | H13 | 118.9° | 179.9° |
| H11 | C15 | C16 | H14 | 0.9° | 59.9° |
| H12 | C15 | C16 | H13 | 119.9° | 60.0° |
| H12 | C15 | C16 | H14 | 122.2° | 180.0° |
| H13 | C16 | C17 | H15 | 78.4° | 180.0° |
| H13 | C16 | C17 | H16 | 39.9° | 60.0° |
| H14 | C16 | C17 | H15 | 39.5° | 59.9° |
| H14 | C16 | C17 | H16 | 157.8° | 179.9° |
| H15 | C17 | C18 | H20 | 129.3° | 180.0° |
| H15 | C17 | C18 | H21 | 10.2° | 60.0° |
| H16 | C17 | C18 | H20 | 112.3° | 60.1° |
| H16 | C17 | C18 | H21 | 128.6° | 180.0° |
| H20 | C18 | C19 | H22 | 119.6° | 180.0° |
| H20 | C18 | C19 | H23 | 121.1° | 59.9° |
| H21 | C18 | C19 | H22 | 0.4° | 60.0° |
| H21 | C18 | C19 | H23 | 119.7° | 180.0° |
| H22 | C19 | C20 | H24 | 159.8° | 180.0° |
| H22 | C19 | C20 | H25 | 80.1° | 60.0° |
| H23 | C19 | C20 | H24 | 40.5° | 60.0° |
| H23 | C19 | C20 | H25 | 160.6° | 180.0° |
| H24 | C20 | C21 | H26 | 60.0° | 180.0° |
| H24 | C20 | C21 | H27 | 179.9° | 60.0° |
| H24 | C20 | C21 | H28 | 59.9° | 60.1° |
| H25 | C20 | C21 | H26 | 60.0° | 60.0° |
| H25 | C20 | C21 | H27 | 60.0° | 180.0° |
| H25 | C20 | C21 | H28 | 180.0° | 60.0° |
| H26 | C21 | H27 | H28 | 120.0° | 119.9° |
