A1MHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C19 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| C6 | C12 | sing | 1.51Å | 1.45Å | |
| C8 | C14 | sing | 1.53Å | 1.52Å | |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.44Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C18 | sing | 1.53Å | 1.53Å | |
| C9 | C16 | sing | 1.53Å | 1.57Å | |
| C11 | C20 | sing | 1.53Å | 1.51Å | |
| C16 | C21 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H9C | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H83 | sing | 1.09Å | 1.10Å | |
| C14 | H84 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H88 | sing | 1.09Å | 1.10Å | |
| C16 | H89 | sing | 1.09Å | 1.10Å | |
| C18 | H85 | sing | 1.09Å | 1.10Å | |
| C18 | H86 | sing | 1.09Å | 1.10Å | |
| C18 | H87 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H2A | sing | 1.09Å | 1.10Å | |
| C19 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H9D | sing | 1.09Å | 1.10Å | |
| C20 | H9E | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H9A | sing | 1.09Å | 1.10Å | |
| C21 | H9B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C13 | C12 | 111.6° | 109.5° |
| C19 | C13 | H13 | 108.9° | 109.4° |
| C19 | C13 | H18 | 108.9° | 109.5° |
| C13 | C19 | H19 | 109.5° | 109.5° |
| C13 | C19 | H2A | 109.5° | 109.4° |
| C13 | C19 | H2B | 109.5° | 109.5° |
| C13 | C12 | C8 | 103.3° | 109.5° |
| C13 | C12 | C15 | 111.9° | 109.5° |
| C13 | C12 | C6 | 110.8° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H18 | 109.0° | 109.5° |
| C8 | C12 | C15 | 106.8° | 109.5° |
| C8 | C12 | C6 | 111.2° | 109.5° |
| C12 | C8 | C14 | 111.3° | 109.5° |
| C12 | C8 | H81 | 109.0° | 109.5° |
| C12 | C8 | H82 | 109.0° | 109.5° |
| C15 | C12 | C6 | 112.6° | 109.5° |
| C12 | C15 | H15 | 109.5° | 109.5° |
| C12 | C15 | H16 | 109.4° | 109.5° |
| C12 | C15 | H17 | 109.5° | 109.5° |
| C12 | C6 | C1 | 124.3° | 120.0° |
| C12 | C6 | C5 | 121.5° | 120.0° |
| C8 | C14 | H14 | 109.5° | 109.5° |
| C8 | C14 | H83 | 109.5° | 109.5° |
| C8 | C14 | H84 | 109.5° | 109.5° |
| C14 | C8 | H81 | 109.0° | 109.5° |
| C14 | C8 | H82 | 109.0° | 109.4° |
| C1 | C6 | C5 | 114.1° | 120.0° |
| C6 | C1 | C2 | 122.6° | 120.0° |
| C6 | C1 | O7 | 119.8° | 120.0° |
| C6 | C5 | C4 | 122.7° | 120.0° |
| C6 | C5 | H5 | 118.6° | 120.0° |
| C2 | C1 | O7 | 117.5° | 119.9° |
| C1 | C2 | C3 | 123.9° | 120.0° |
| C1 | C2 | H22 | 118.0° | 120.0° |
| C1 | O7 | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 114.0° | 120.0° |
| C2 | C3 | C9 | 119.6° | 120.0° |
| C3 | C2 | H22 | 118.0° | 120.0° |
| C5 | C4 | O10 | 119.3° | 120.0° |
| C5 | C4 | C3 | 122.5° | 120.0° |
| C4 | C5 | H5 | 118.7° | 120.0° |
| O10 | C4 | C3 | 118.2° | 120.0° |
| C4 | O10 | H10 | 109.5° | 114.0° |
| C4 | C3 | C9 | 126.2° | 120.0° |
| C3 | C9 | C11 | 116.2° | 109.5° |
| C3 | C9 | C18 | 104.6° | 109.4° |
| C3 | C9 | C16 | 117.0° | 109.5° |
| C11 | C9 | C18 | 103.4° | 109.5° |
| C11 | C9 | C16 | 110.8° | 109.5° |
| C9 | C11 | C20 | 112.9° | 109.5° |
| C9 | C11 | H11 | 108.6° | 109.4° |
| C9 | C11 | H9C | 108.6° | 109.4° |
| C18 | C9 | C16 | 102.6° | 109.5° |
| C9 | C18 | H85 | 109.5° | 109.5° |
| C9 | C18 | H86 | 109.5° | 109.5° |
| C9 | C18 | H87 | 109.5° | 109.5° |
| C9 | C16 | C21 | 121.2° | 109.5° |
| C9 | C16 | H88 | 106.5° | 109.5° |
| C9 | C16 | H89 | 106.5° | 109.5° |
| C20 | C11 | H11 | 108.6° | 109.5° |
| C20 | C11 | H9C | 108.6° | 109.5° |
| C11 | C20 | H20 | 109.5° | 109.5° |
| C11 | C20 | H9D | 109.5° | 109.5° |
| C11 | C20 | H9E | 109.5° | 109.5° |
| C21 | C16 | H88 | 106.5° | 109.5° |
| C21 | C16 | H89 | 106.5° | 109.4° |
| C16 | C21 | H21 | 109.5° | 109.5° |
| C16 | C21 | H9A | 109.5° | 109.5° |
| C16 | C21 | H9B | 109.5° | 109.5° |
| H11 | C11 | H9C | 109.5° | 109.5° |
| H13 | C13 | H18 | 109.5° | 109.5° |
| H14 | C14 | H83 | 109.5° | 109.4° |
| H14 | C14 | H84 | 109.4° | 109.4° |
| H83 | C14 | H84 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.4° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H88 | C16 | H89 | 109.5° | 109.5° |
| H85 | C18 | H86 | 109.5° | 109.5° |
| H85 | C18 | H87 | 109.4° | 109.4° |
| H86 | C18 | H87 | 109.5° | 109.4° |
| H19 | C19 | H2A | 109.5° | 109.5° |
| H19 | C19 | H2B | 109.5° | 109.5° |
| H2A | C19 | H2B | 109.5° | 109.4° |
| H20 | C20 | H9D | 109.5° | 109.5° |
| H20 | C20 | H9E | 109.4° | 109.5° |
| H9D | C20 | H9E | 109.4° | 109.4° |
| H21 | C21 | H9A | 109.5° | 109.4° |
| H21 | C21 | H9B | 109.5° | 109.5° |
| H9A | C21 | H9B | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C13 | C12 | H13 | 120.3° | 119.9° |
| C19 | C13 | C12 | H18 | 120.3° | 120.0° |
| C19 | C13 | C12 | C8 | 177.2° | 174.0° |
| C19 | C13 | C12 | C15 | 68.3° | 54.0° |
| C19 | C13 | C12 | C6 | 58.1° | 66.0° |
| C19 | C13 | H13 | H18 | 119.0° | 120.0° |
| C13 | C19 | H19 | H2A | 120.0° | 120.0° |
| C13 | C19 | H19 | H2B | 120.0° | 120.0° |
| C13 | C19 | H2A | H2B | 120.0° | 119.9° |
| C13 | C12 | C8 | C15 | 118.1° | 120.0° |
| C13 | C12 | C8 | C6 | 118.8° | 120.0° |
| C13 | C12 | C15 | C6 | 125.5° | 120.0° |
| C13 | C12 | C8 | C14 | 178.4° | 60.0° |
| C13 | C12 | C6 | C1 | 54.2° | 176.8° |
| C13 | C12 | C6 | C5 | 125.7° | 3.8° |
| C12 | C13 | H13 | H18 | 119.0° | 120.0° |
| C13 | C12 | C15 | H15 | 180.0° | 60.0° |
| C13 | C12 | C15 | H16 | 60.0° | 180.0° |
| C13 | C12 | C15 | H17 | 60.0° | 60.0° |
| C12 | C13 | C19 | H19 | 180.0° | 173.4° |
| C12 | C13 | C19 | H2A | 60.0° | 53.3° |
| C12 | C13 | C19 | H2B | 60.0° | 66.6° |
| C13 | C12 | C8 | H81 | 61.3° | 179.9° |
| C13 | C12 | C8 | H82 | 58.1° | 60.0° |
| C8 | C12 | C15 | C6 | 122.2° | 120.0° |
| C12 | C8 | C14 | H81 | 120.3° | 120.0° |
| C12 | C8 | C14 | H82 | 120.3° | 120.0° |
| C8 | C12 | C6 | C1 | 60.0° | 63.3° |
| C8 | C12 | C6 | C5 | 120.1° | 116.2° |
| C8 | C12 | C13 | H13 | 56.9° | 54.1° |
| C8 | C12 | C13 | H18 | 62.5° | 65.9° |
| C12 | C8 | C14 | H14 | 180.0° | 180.0° |
| C12 | C8 | C14 | H83 | 60.0° | 60.0° |
| C12 | C8 | C14 | H84 | 60.0° | 60.0° |
| C8 | C12 | C15 | H15 | 67.7° | 180.0° |
| C8 | C12 | C15 | H16 | 52.3° | 60.0° |
| C8 | C12 | C15 | H17 | 172.3° | 60.0° |
| C12 | C8 | H81 | H82 | 119.2° | 120.0° |
| C15 | C12 | C8 | C14 | 60.3° | 60.0° |
| C15 | C12 | C6 | C1 | 179.7° | 56.7° |
| C15 | C12 | C6 | C5 | 0.4° | 123.8° |
| C15 | C12 | C13 | H13 | 171.3° | 65.9° |
| C15 | C12 | C13 | H18 | 52.0° | 174.1° |
| C12 | C15 | H15 | H16 | 120.0° | 120.0° |
| C12 | C15 | H15 | H17 | 120.0° | 120.0° |
| C12 | C15 | H16 | H17 | 120.0° | 119.9° |
| C15 | C12 | C8 | H81 | 179.4° | 60.0° |
| C15 | C12 | C8 | H82 | 60.0° | 180.0° |
| C6 | C12 | C8 | C14 | 62.8° | 180.0° |
| C12 | C6 | C1 | C5 | 179.9° | 179.5° |
| C12 | C6 | C1 | C2 | 179.4° | 180.0° |
| C12 | C6 | C1 | O7 | 0.0° | 0.2° |
| C12 | C6 | C5 | C4 | 179.7° | 179.9° |
| C6 | C12 | C13 | H13 | 62.2° | 174.1° |
| C6 | C12 | C13 | H18 | 178.4° | 54.1° |
| C6 | C12 | C15 | H15 | 54.5° | 60.0° |
| C6 | C12 | C15 | H16 | 174.5° | 60.0° |
| C6 | C12 | C15 | H17 | 65.5° | 180.0° |
| C12 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C12 | C8 | H81 | 57.5° | 60.0° |
| C6 | C12 | C8 | H82 | 176.9° | 60.0° |
| C8 | C14 | H14 | H83 | 120.0° | 120.0° |
| C8 | C14 | H14 | H84 | 120.0° | 120.0° |
| C8 | C14 | H83 | H84 | 120.0° | 120.0° |
| C14 | C8 | H81 | H82 | 119.2° | 120.0° |
| C6 | C1 | C2 | O7 | 179.4° | 179.8° |
| C6 | C1 | C2 | C3 | 1.9° | 0.2° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C6 | C1 | C2 | H22 | 178.1° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 179.4° |
| C6 | C1 | O7 | H7 | 180.0° | 90.2° |
| C5 | C6 | C1 | C2 | 0.6° | 0.5° |
| C5 | C6 | C1 | O7 | 180.0° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | O10 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.1° |
| C1 | C2 | C3 | H22 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.6° | 0.1° |
| C1 | C2 | C3 | C9 | 178.3° | 180.0° |
| C2 | C1 | O7 | H7 | 0.5° | 90.0° |
| O7 | C1 | C2 | C3 | 178.7° | 180.0° |
| O7 | C1 | C2 | H22 | 1.3° | 0.1° |
| C2 | C3 | C4 | C5 | 2.3° | 0.1° |
| C2 | C3 | C4 | O10 | 178.7° | 179.7° |
| C2 | C3 | C4 | C9 | 175.4° | 179.9° |
| C2 | C3 | C9 | C11 | 141.0° | 0.1° |
| C2 | C3 | C9 | C18 | 105.8° | 120.1° |
| C2 | C3 | C9 | C16 | 6.9° | 120.0° |
| C5 | C4 | O10 | C3 | 179.1° | 179.9° |
| C5 | C4 | C3 | C9 | 177.7° | 180.0° |
| C5 | C4 | O10 | H10 | 180.0° | 90.1° |
| O10 | C4 | C3 | C9 | 3.3° | 0.2° |
| O10 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C3 | C9 | C11 | 43.9° | 179.9° |
| C4 | C3 | C9 | C18 | 69.4° | 60.1° |
| C4 | C3 | C9 | C16 | 177.9° | 59.9° |
| C4 | C3 | C2 | H22 | 177.4° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 179.8° |
| C3 | C4 | O10 | H10 | 0.9° | 89.8° |
| C3 | C9 | C11 | C18 | 113.9° | 120.0° |
| C3 | C9 | C11 | C16 | 136.7° | 120.0° |
| C3 | C9 | C18 | C16 | 122.6° | 120.0° |
| C3 | C9 | C11 | C20 | 57.8° | 180.0° |
| C3 | C9 | C16 | C21 | 61.6° | 60.0° |
| C3 | C9 | C11 | H11 | 178.4° | 60.0° |
| C3 | C9 | C11 | H9C | 62.7° | 60.0° |
| C3 | C9 | C16 | H88 | 60.0° | 60.0° |
| C3 | C9 | C16 | H89 | 176.7° | 180.0° |
| C3 | C9 | C18 | H85 | 180.0° | 60.0° |
| C3 | C9 | C18 | H86 | 60.0° | 179.9° |
| C3 | C9 | C18 | H87 | 60.0° | 60.0° |
| C9 | C3 | C2 | H22 | 1.7° | 0.1° |
| C11 | C9 | C18 | C16 | 115.3° | 120.0° |
| C9 | C11 | C20 | H11 | 120.5° | 120.0° |
| C9 | C11 | C20 | H9C | 120.5° | 120.0° |
| C11 | C9 | C16 | C21 | 74.7° | 60.0° |
| C9 | C11 | H11 | H9C | 118.4° | 119.9° |
| C11 | C9 | C16 | H88 | 163.7° | 180.0° |
| C11 | C9 | C16 | H89 | 46.9° | 60.0° |
| C11 | C9 | C18 | H85 | 57.9° | 180.0° |
| C11 | C9 | C18 | H86 | 178.0° | 60.0° |
| C11 | C9 | C18 | H87 | 62.0° | 60.0° |
| C9 | C11 | C20 | H20 | 180.0° | 180.0° |
| C9 | C11 | C20 | H9D | 60.0° | 60.0° |
| C9 | C11 | C20 | H9E | 60.0° | 60.0° |
| C18 | C9 | C11 | C20 | 171.8° | 60.0° |
| C18 | C9 | C16 | C21 | 175.5° | 180.0° |
| C18 | C9 | C11 | H11 | 67.7° | 60.0° |
| C18 | C9 | C11 | H9C | 51.3° | 180.0° |
| C18 | C9 | C16 | H88 | 53.8° | 60.0° |
| C18 | C9 | C16 | H89 | 62.9° | 60.0° |
| C9 | C18 | H85 | H86 | 120.0° | 120.0° |
| C9 | C18 | H85 | H87 | 120.0° | 120.0° |
| C9 | C18 | H86 | H87 | 120.0° | 120.0° |
| C16 | C9 | C11 | C20 | 78.9° | 60.0° |
| C9 | C16 | C21 | H88 | 121.6° | 120.0° |
| C9 | C16 | C21 | H89 | 121.6° | 120.0° |
| C16 | C9 | C11 | H11 | 41.6° | 180.0° |
| C16 | C9 | C11 | H9C | 160.6° | 60.0° |
| C9 | C16 | H88 | H89 | 114.7° | 120.0° |
| C16 | C9 | C18 | H85 | 57.4° | 60.0° |
| C16 | C9 | C18 | H86 | 62.6° | 60.1° |
| C16 | C9 | C18 | H87 | 177.4° | 180.0° |
| C9 | C16 | C21 | H21 | 180.0° | 180.0° |
| C9 | C16 | C21 | H9A | 60.0° | 60.1° |
| C9 | C16 | C21 | H9B | 60.0° | 60.0° |
| C20 | C11 | H11 | H9C | 118.4° | 120.1° |
| C11 | C20 | H20 | H9D | 120.0° | 120.0° |
| C11 | C20 | H20 | H9E | 120.0° | 120.1° |
| C11 | C20 | H9D | H9E | 120.0° | 120.0° |
| C21 | C16 | H88 | H89 | 114.7° | 120.0° |
| C16 | C21 | H21 | H9A | 120.0° | 120.0° |
| C16 | C21 | H21 | H9B | 120.0° | 120.1° |
| C16 | C21 | H9A | H9B | 120.0° | 120.1° |
| H11 | C11 | C20 | H20 | 59.5° | 60.0° |
| H11 | C11 | C20 | H9D | 179.5° | 60.0° |
| H11 | C11 | C20 | H9E | 60.5° | 179.9° |
| H9C | C11 | C20 | H20 | 59.5° | 60.0° |
| H9C | C11 | C20 | H9D | 60.6° | 180.0° |
| H9C | C11 | C20 | H9E | 179.5° | 60.0° |
| H13 | C13 | C19 | H19 | 59.7° | 66.7° |
| H13 | C13 | C19 | H2A | 60.3° | 173.3° |
| H13 | C13 | C19 | H2B | 179.7° | 53.4° |
| H18 | C13 | C19 | H19 | 59.7° | 53.3° |
| H18 | C13 | C19 | H2A | 179.7° | 66.7° |
| H18 | C13 | C19 | H2B | 60.3° | 173.4° |
| H14 | C14 | H83 | H84 | 120.0° | 119.9° |
| H14 | C14 | C8 | H81 | 59.7° | 60.0° |
| H14 | C14 | C8 | H82 | 59.8° | 60.0° |
| H83 | C14 | C8 | H81 | 179.8° | 179.9° |
| H83 | C14 | C8 | H82 | 60.3° | 60.0° |
| H84 | C14 | C8 | H81 | 60.3° | 60.0° |
| H84 | C14 | C8 | H82 | 179.8° | 180.0° |
| H15 | C15 | H16 | H17 | 119.9° | 120.0° |
| H88 | C16 | C21 | H21 | 58.4° | 59.9° |
| H88 | C16 | C21 | H9A | 178.4° | 60.0° |
| H88 | C16 | C21 | H9B | 61.6° | 180.0° |
| H89 | C16 | C21 | H21 | 58.4° | 60.1° |
| H89 | C16 | C21 | H9A | 61.6° | 180.0° |
| H89 | C16 | C21 | H9B | 178.4° | 60.0° |
| H85 | C18 | H86 | H87 | 120.0° | 120.0° |
| H19 | C19 | H2A | H2B | 120.0° | 120.1° |
| H20 | C20 | H9D | H9E | 120.0° | 120.0° |
| H21 | C21 | H9A | H9B | 120.0° | 120.0° |
