I66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O3 | sing | 1.45Å | 1.45Å | |
| O3 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C6 | sing | 1.47Å | 1.49Å | |
| C22 | C8 | sing | 1.51Å | 1.53Å | |
| C22 | N23 | sing | 1.47Å | 1.49Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.49Å | 1.49Å | |
| C24 | C25 | sing | 1.55Å | 1.55Å | |
| C6 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.49Å | |
| C15 | O14 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N23 | C27 | sing | 1.48Å | 1.47Å | |
| C25 | C26 | sing | 1.55Å | 1.57Å | |
| O14 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| O10 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.54Å | 1.54Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O3 | 107.7° | 109.5° |
| C5 | C4 | H1 | 109.9° | 109.4° |
| C5 | C4 | H2 | 109.9° | 109.4° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | O3 | C2 | 116.4° | 117.0° |
| O3 | C4 | H1 | 109.9° | 109.5° |
| O3 | C4 | H2 | 109.9° | 109.5° |
| O3 | C2 | O1 | 118.5° | 120.0° |
| O3 | C2 | C6 | 119.9° | 120.0° |
| O1 | C2 | C6 | 121.0° | 120.0° |
| C2 | C6 | C15 | 125.8° | 127.3° |
| C2 | C6 | C7 | 129.0° | 127.3° |
| C8 | C22 | N23 | 112.3° | 109.5° |
| C22 | C8 | C7 | 123.1° | 120.2° |
| C22 | C8 | C9 | 117.2° | 120.2° |
| C8 | C22 | H14 | 108.8° | 109.5° |
| C8 | C22 | H15 | 108.8° | 109.5° |
| C22 | N23 | C24 | 113.0° | 111.0° |
| C22 | N23 | C27 | 113.9° | 111.0° |
| N23 | C22 | H14 | 108.8° | 109.5° |
| N23 | C22 | H15 | 108.7° | 109.5° |
| C20 | C19 | C18 | 120.4° | 120.3° |
| C19 | C20 | C21 | 121.1° | 120.2° |
| C20 | C19 | H11 | 119.8° | 119.9° |
| C19 | C20 | H12 | 119.5° | 119.9° |
| C19 | C18 | C17 | 119.2° | 120.2° |
| C19 | C18 | H10 | 120.4° | 119.9° |
| C18 | C19 | H11 | 119.8° | 119.9° |
| C20 | C21 | C16 | 119.1° | 119.8° |
| C21 | C20 | H12 | 119.5° | 119.9° |
| C20 | C21 | H13 | 120.4° | 120.2° |
| N23 | C24 | C25 | 106.5° | 103.2° |
| C24 | N23 | C27 | 107.9° | 105.8° |
| N23 | C24 | H17 | 110.2° | 110.7° |
| N23 | C24 | H18 | 110.2° | 110.6° |
| C24 | C25 | C26 | 105.2° | 103.0° |
| C25 | C24 | H17 | 110.2° | 110.7° |
| C25 | C24 | H18 | 110.2° | 110.6° |
| C24 | C25 | H19 | 110.5° | 110.7° |
| C24 | C25 | H20 | 110.5° | 110.7° |
| C15 | C6 | C7 | 105.2° | 105.4° |
| C6 | C15 | C16 | 130.1° | 125.3° |
| C6 | C15 | O14 | 108.7° | 109.3° |
| C6 | C7 | C8 | 137.1° | 133.9° |
| C6 | C7 | C13 | 105.0° | 105.7° |
| C18 | C17 | C16 | 121.1° | 119.9° |
| C18 | C17 | H9 | 119.5° | 120.1° |
| C17 | C18 | H10 | 120.4° | 119.9° |
| C21 | C16 | C17 | 119.1° | 119.7° |
| C21 | C16 | C15 | 119.4° | 120.2° |
| C16 | C21 | H13 | 120.4° | 120.0° |
| C17 | C16 | C15 | 121.4° | 120.2° |
| C16 | C17 | H9 | 119.4° | 120.0° |
| C16 | C15 | O14 | 121.1° | 125.3° |
| C15 | O14 | C13 | 113.2° | 111.4° |
| C7 | C8 | C9 | 119.6° | 119.6° |
| C8 | C7 | C13 | 117.9° | 120.4° |
| C8 | C9 | O10 | 119.5° | 120.0° |
| C8 | C9 | C11 | 121.2° | 120.1° |
| C7 | C13 | O14 | 107.9° | 108.1° |
| C7 | C13 | C12 | 121.7° | 119.3° |
| N23 | C27 | C26 | 105.8° | 107.1° |
| N23 | C27 | H23 | 110.4° | 109.9° |
| N23 | C27 | H24 | 110.4° | 109.9° |
| C25 | C26 | C27 | 101.9° | 105.1° |
| C26 | C25 | H19 | 110.5° | 110.7° |
| C26 | C25 | H20 | 110.5° | 110.7° |
| C25 | C26 | H21 | 111.3° | 110.3° |
| C25 | C26 | H22 | 111.3° | 110.3° |
| O14 | C13 | C12 | 130.4° | 132.6° |
| O10 | C9 | C11 | 119.3° | 120.0° |
| C9 | O10 | H6 | 109.5° | 114.0° |
| C9 | C11 | C12 | 119.6° | 120.6° |
| C9 | C11 | H7 | 120.2° | 119.7° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | H8 | 120.0° | 119.9° |
| C12 | C11 | H7 | 120.2° | 119.7° |
| C11 | C12 | H8 | 120.0° | 120.0° |
| C27 | C26 | H21 | 111.3° | 110.3° |
| C27 | C26 | H22 | 111.3° | 110.4° |
| C26 | C27 | H23 | 110.4° | 110.0° |
| C26 | C27 | H24 | 110.4° | 109.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H17 | C24 | H18 | 109.5° | 110.8° |
| H19 | C25 | H20 | 109.5° | 110.8° |
| H21 | C26 | H22 | 109.5° | 110.3° |
| H23 | C27 | H24 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O3 | H1 | 119.8° | 120.0° |
| C5 | C4 | O3 | H2 | 119.7° | 119.9° |
| C5 | C4 | O3 | C2 | 177.3° | 180.0° |
| C5 | C4 | H1 | H2 | 120.8° | 119.9° |
| C4 | C5 | H3 | H4 | 120.0° | 120.1° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | O3 | C2 | O1 | 14.2° | 0.0° |
| C4 | O3 | C2 | C6 | 174.6° | 179.7° |
| O3 | C4 | H1 | H2 | 120.8° | 120.1° |
| O3 | C4 | C5 | H3 | 180.0° | 179.9° |
| O3 | C4 | C5 | H4 | 60.0° | 60.0° |
| O3 | C4 | C5 | H5 | 60.0° | 60.0° |
| O3 | C2 | O1 | C6 | 171.1° | 179.7° |
| O3 | C2 | C6 | C15 | 37.4° | 90.3° |
| O3 | C2 | C6 | C7 | 143.2° | 90.0° |
| C2 | O3 | C4 | H1 | 63.0° | 60.1° |
| C2 | O3 | C4 | H2 | 57.5° | 60.0° |
| O1 | C2 | C6 | C15 | 151.6° | 90.0° |
| O1 | C2 | C6 | C7 | 27.7° | 89.7° |
| C2 | C6 | C15 | C7 | 179.5° | 179.7° |
| C2 | C6 | C15 | C16 | 1.3° | 0.0° |
| C2 | C6 | C15 | O14 | 179.3° | 179.8° |
| C2 | C6 | C7 | C8 | 0.7° | 0.0° |
| C2 | C6 | C7 | C13 | 179.3° | 180.0° |
| C8 | C22 | N23 | H14 | 120.4° | 120.0° |
| C8 | C22 | N23 | H15 | 120.4° | 120.1° |
| C8 | C22 | N23 | C24 | 172.5° | 72.5° |
| C22 | C8 | C7 | C6 | 0.1° | 0.0° |
| C22 | C8 | C7 | C9 | 179.4° | 180.0° |
| C22 | C8 | C7 | C13 | 179.8° | 180.0° |
| C8 | C22 | N23 | C27 | 63.9° | 170.0° |
| C22 | C8 | C9 | O10 | 0.5° | 0.0° |
| C22 | C8 | C9 | C11 | 179.4° | 180.0° |
| C8 | C22 | H14 | H15 | 118.7° | 120.0° |
| C22 | N23 | C24 | C27 | 126.8° | 120.6° |
| C22 | N23 | C24 | C25 | 140.8° | 159.7° |
| N23 | C22 | C8 | C7 | 82.3° | 90.0° |
| N23 | C22 | C8 | C9 | 98.3° | 90.0° |
| C22 | N23 | C27 | C26 | 158.1° | 145.9° |
| N23 | C22 | H14 | H15 | 118.7° | 120.0° |
| C22 | N23 | C24 | H17 | 99.7° | 81.8° |
| C22 | N23 | C24 | H18 | 21.2° | 41.4° |
| C22 | N23 | C27 | H23 | 38.6° | 26.5° |
| C22 | N23 | C27 | H24 | 82.5° | 94.8° |
| C20 | C19 | C18 | H11 | 180.0° | 179.7° |
| C19 | C20 | C21 | H12 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | C16 | 0.5° | 0.6° |
| C20 | C19 | C18 | H10 | 179.6° | 180.0° |
| C19 | C20 | C21 | H13 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.3° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.2° | 0.0° |
| C19 | C18 | C17 | H9 | 178.8° | 180.0° |
| C18 | C19 | C20 | H12 | 179.2° | 180.0° |
| C20 | C21 | C16 | H13 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 2.1° | 0.6° |
| C20 | C21 | C16 | C15 | 178.2° | 179.7° |
| C21 | C20 | C19 | H11 | 179.2° | 180.0° |
| N23 | C24 | C25 | H17 | 119.5° | 118.5° |
| N23 | C24 | C25 | H18 | 119.6° | 118.4° |
| N23 | C24 | C25 | C26 | 8.7° | 37.4° |
| C24 | N23 | C27 | C26 | 31.8° | 25.3° |
| C24 | N23 | C22 | H14 | 52.1° | 47.5° |
| C24 | N23 | C22 | H15 | 67.1° | 167.4° |
| N23 | C24 | H17 | H18 | 121.4° | 123.1° |
| N23 | C24 | C25 | H19 | 128.0° | 81.0° |
| N23 | C24 | C25 | H20 | 110.6° | 155.7° |
| C24 | N23 | C27 | H23 | 87.7° | 94.1° |
| C24 | N23 | C27 | H24 | 151.2° | 144.6° |
| C25 | C24 | N23 | C27 | 14.0° | 39.2° |
| C24 | C25 | C26 | H19 | 119.3° | 118.4° |
| C24 | C25 | C26 | H20 | 119.3° | 118.4° |
| C24 | C25 | C26 | C27 | 26.6° | 21.9° |
| C25 | C24 | H17 | H18 | 121.3° | 123.1° |
| C24 | C25 | H19 | H20 | 121.9° | 123.2° |
| C24 | C25 | C26 | H21 | 92.1° | 140.9° |
| C24 | C25 | C26 | H22 | 145.4° | 97.1° |
| C6 | C15 | C16 | C21 | 151.1° | 0.3° |
| C6 | C15 | C16 | C17 | 32.9° | 180.0° |
| C6 | C15 | C16 | O14 | 177.8° | 179.8° |
| C15 | C6 | C7 | C8 | 179.9° | 179.7° |
| C15 | C6 | C7 | C13 | 0.2° | 0.2° |
| C6 | C15 | O14 | C13 | 0.1° | 0.5° |
| C7 | C6 | C15 | C16 | 178.2° | 179.7° |
| C7 | C6 | C15 | O14 | 0.2° | 0.4° |
| C6 | C7 | C8 | C13 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C13 | O14 | 0.1° | 0.0° |
| C6 | C7 | C13 | C12 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 2.5° | 0.3° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 178.5° | 180.0° |
| C17 | C18 | C19 | H11 | 179.6° | 179.7° |
| C21 | C16 | C17 | C15 | 176.0° | 179.7° |
| C21 | C16 | C15 | O14 | 31.1° | 179.9° |
| C21 | C16 | C17 | H9 | 177.5° | 179.7° |
| C16 | C21 | C20 | H12 | 179.4° | 179.7° |
| C17 | C16 | C15 | O14 | 144.9° | 0.2° |
| C16 | C17 | C18 | H10 | 178.8° | 180.0° |
| C17 | C16 | C21 | H13 | 177.9° | 180.0° |
| C16 | C15 | O14 | C13 | 178.3° | 179.7° |
| C15 | C16 | C17 | H9 | 1.5° | 0.0° |
| C15 | C16 | C21 | H13 | 1.8° | 0.3° |
| C15 | O14 | C13 | C7 | 0.0° | 0.3° |
| C15 | O14 | C13 | C12 | 179.9° | 179.8° |
| C8 | C7 | C13 | O14 | 179.9° | 180.0° |
| C7 | C8 | C9 | O10 | 179.9° | 180.0° |
| C7 | C8 | C9 | C11 | 1.1° | 0.1° |
| C8 | C7 | C13 | C12 | 0.0° | 0.1° |
| C7 | C8 | C22 | H14 | 38.2° | 150.0° |
| C7 | C8 | C22 | H15 | 157.3° | 30.0° |
| C9 | C8 | C7 | C13 | 0.8° | 0.1° |
| C8 | C9 | O10 | C11 | 179.0° | 179.9° |
| C8 | C9 | C11 | C12 | 0.6° | 0.1° |
| C8 | C9 | O10 | H6 | 180.0° | 90.0° |
| C8 | C9 | C11 | H7 | 179.4° | 180.0° |
| C9 | C8 | C22 | H14 | 141.3° | 30.0° |
| C9 | C8 | C22 | H15 | 22.1° | 149.9° |
| C7 | C13 | O14 | C12 | 179.9° | 179.9° |
| C7 | C13 | C12 | C11 | 0.5° | 0.1° |
| C7 | C13 | C12 | H8 | 179.6° | 180.0° |
| N23 | C27 | C26 | C25 | 35.8° | 1.2° |
| N23 | C27 | C26 | H23 | 119.4° | 119.3° |
| N23 | C27 | C26 | H24 | 119.4° | 119.3° |
| C27 | N23 | C22 | H14 | 175.6° | 70.0° |
| C27 | N23 | C22 | H15 | 56.5° | 50.0° |
| C27 | N23 | C24 | H17 | 133.5° | 157.7° |
| C27 | N23 | C24 | H18 | 105.6° | 79.2° |
| N23 | C27 | C26 | H21 | 83.0° | 117.7° |
| N23 | C27 | C26 | H22 | 154.6° | 120.2° |
| N23 | C27 | H23 | H24 | 121.7° | 121.2° |
| C25 | C26 | C27 | H21 | 118.7° | 118.9° |
| C25 | C26 | C27 | H22 | 118.8° | 118.9° |
| C26 | C25 | C24 | H17 | 110.9° | 155.8° |
| C26 | C25 | C24 | H18 | 128.3° | 81.0° |
| C26 | C25 | H19 | H20 | 122.0° | 123.2° |
| C25 | C26 | H21 | H22 | 123.5° | 122.1° |
| C25 | C26 | C27 | H23 | 83.6° | 118.1° |
| C25 | C26 | C27 | H24 | 155.2° | 120.6° |
| O14 | C13 | C12 | C11 | 179.5° | 180.0° |
| O14 | C13 | C12 | H8 | 0.5° | 0.1° |
| O10 | C9 | C11 | C12 | 179.6° | 180.0° |
| O10 | C9 | C11 | H7 | 0.4° | 0.0° |
| C9 | C11 | C12 | C13 | 0.1° | 0.1° |
| C9 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C9 | O10 | H6 | 1.0° | 89.9° |
| C9 | C11 | C12 | H8 | 179.9° | 180.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | H7 | 179.9° | 179.9° |
| C27 | C26 | C25 | H19 | 145.9° | 96.4° |
| C27 | C26 | C25 | H20 | 92.7° | 140.3° |
| C27 | C26 | H21 | H22 | 123.5° | 122.2° |
| C26 | C27 | H23 | H24 | 121.7° | 121.2° |
| H1 | C4 | C5 | H3 | 60.3° | 59.9° |
| H1 | C4 | C5 | H4 | 59.7° | 180.0° |
| H1 | C4 | C5 | H5 | 179.7° | 60.0° |
| H2 | C4 | C5 | H3 | 60.3° | 60.1° |
| H2 | C4 | C5 | H4 | 179.7° | 60.0° |
| H2 | C4 | C5 | H5 | 59.7° | 180.0° |
| H3 | C5 | H4 | H5 | 120.0° | 119.9° |
| H7 | C11 | C12 | H8 | 0.1° | 0.1° |
| H9 | C17 | C18 | H10 | 1.2° | 0.0° |
| H10 | C18 | C19 | H11 | 0.4° | 0.3° |
| H11 | C19 | C20 | H12 | 0.8° | 0.3° |
| H12 | C20 | C21 | H13 | 0.5° | 0.3° |
| H17 | C24 | C25 | H19 | 8.5° | 37.5° |
| H17 | C24 | C25 | H20 | 129.8° | 85.8° |
| H18 | C24 | C25 | H19 | 112.4° | 160.7° |
| H18 | C24 | C25 | H20 | 8.9° | 37.4° |
| H19 | C25 | C26 | H21 | 27.2° | 22.5° |
| H19 | C25 | C26 | H22 | 95.3° | 144.6° |
| H20 | C25 | C26 | H21 | 148.6° | 100.7° |
| H20 | C25 | C26 | H22 | 26.1° | 21.3° |
| H21 | C26 | C27 | H23 | 157.6° | 123.0° |
| H21 | C26 | C27 | H24 | 36.4° | 1.6° |
| H22 | C26 | C27 | H23 | 35.1° | 0.8° |
| H22 | C26 | C27 | H24 | 86.0° | 120.5° |
