D2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | O3 | sing | 1.45Å | 1.42Å | |
| O3 | C16 | sing | 1.34Å | 1.46Å | |
| C16 | O2 | doub | 1.21Å | 1.22Å | |
| C16 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O1 | C14 | doub | 1.21Å | 1.21Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C7 | C4 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C4 | C14 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C14 | O | sing | 1.34Å | 1.45Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C1 | C6 | sing | 1.51Å | 1.51Å | |
| O | C15 | sing | 1.45Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C19 | 110.7° | 109.5° |
| C18 | C17 | C20 | 110.1° | 109.4° |
| C18 | C17 | O3 | 107.3° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| C19 | C17 | C20 | 110.2° | 109.5° |
| C19 | C17 | O3 | 109.0° | 109.5° |
| C17 | C19 | H10 | 109.5° | 109.4° |
| C17 | C19 | H11 | 109.5° | 109.5° |
| C17 | C19 | H12 | 109.5° | 109.5° |
| C20 | C17 | O3 | 109.6° | 109.5° |
| C17 | C20 | H13 | 109.5° | 109.5° |
| C17 | C20 | H14 | 109.4° | 109.5° |
| C17 | C20 | H15 | 109.4° | 109.5° |
| C17 | O3 | C16 | 123.6° | 117.0° |
| O3 | C16 | O2 | 121.0° | 120.0° |
| O3 | C16 | C2 | 118.8° | 120.0° |
| O2 | C16 | C2 | 120.2° | 120.0° |
| C16 | C2 | C3 | 108.1° | 109.7° |
| C16 | C2 | C1 | 113.1° | 109.6° |
| C16 | C2 | H6 | 106.8° | 109.8° |
| C2 | C3 | C4 | 116.2° | 109.4° |
| C3 | C2 | C1 | 115.1° | 108.5° |
| C2 | C3 | H4 | 107.7° | 109.5° |
| C2 | C3 | H5 | 107.8° | 109.5° |
| C3 | C2 | H6 | 106.5° | 109.7° |
| C3 | C4 | C7 | 109.5° | 109.4° |
| C3 | C4 | C14 | 108.7° | 109.4° |
| C3 | C4 | C5 | 107.7° | 109.8° |
| C4 | C3 | H4 | 107.8° | 109.5° |
| C4 | C3 | H5 | 107.7° | 109.5° |
| O1 | C14 | C4 | 119.8° | 120.0° |
| O1 | C14 | O | 117.0° | 120.0° |
| C2 | C1 | O4 | 119.4° | 120.9° |
| C2 | C1 | C6 | 120.9° | 118.3° |
| C1 | C2 | H6 | 106.8° | 109.6° |
| C4 | C7 | C8 | 112.7° | 109.5° |
| C7 | C4 | C14 | 109.2° | 109.4° |
| C7 | C4 | C5 | 110.3° | 109.4° |
| C4 | C7 | H20 | 108.7° | 109.5° |
| C4 | C7 | H21 | 108.7° | 109.4° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C7 | C8 | C13 | 120.3° | 120.0° |
| C8 | C7 | H20 | 108.7° | 109.5° |
| C8 | C7 | H21 | 108.7° | 109.5° |
| C14 | C4 | C5 | 111.3° | 109.4° |
| C4 | C14 | O | 123.1° | 120.0° |
| C4 | C5 | C6 | 112.2° | 109.4° |
| C4 | C5 | H18 | 108.8° | 109.5° |
| C4 | C5 | H19 | 108.8° | 109.5° |
| C14 | O | C15 | 121.1° | 117.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | C13 | 119.3° | 120.0° |
| C8 | C9 | H22 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H22 | 119.8° | 120.0° |
| C9 | C10 | H23 | 120.0° | 120.0° |
| C8 | C13 | C12 | 120.2° | 120.0° |
| C8 | C13 | H26 | 119.9° | 120.0° |
| O4 | C1 | C6 | 119.7° | 120.8° |
| C1 | C6 | C5 | 110.1° | 108.5° |
| C1 | C6 | H16 | 109.3° | 109.7° |
| C1 | C6 | H17 | 109.3° | 109.6° |
| O | C15 | H1 | 109.5° | 109.5° |
| O | C15 | H2 | 109.5° | 109.5° |
| O | C15 | H3 | 109.5° | 109.5° |
| C5 | C6 | H16 | 109.3° | 109.6° |
| C5 | C6 | H17 | 109.3° | 109.8° |
| C6 | C5 | H18 | 108.8° | 109.5° |
| C6 | C5 | H19 | 108.8° | 109.5° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H23 | 120.0° | 120.0° |
| C10 | C11 | H24 | 120.1° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H25 | 119.9° | 120.0° |
| C12 | C13 | H26 | 119.9° | 120.0° |
| C12 | C11 | H24 | 120.1° | 120.0° |
| C11 | C12 | H25 | 119.9° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H7 | C18 | H9 | 109.4° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.4° | 109.7° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C19 | C20 | 122.0° | 120.0° |
| C18 | C17 | C19 | O3 | 117.8° | 120.0° |
| C18 | C17 | C20 | O3 | 117.8° | 120.0° |
| C18 | C17 | O3 | C16 | 176.2° | 60.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H9 | 120.0° | 120.1° |
| C17 | C18 | H8 | H9 | 120.0° | 120.1° |
| C18 | C17 | C19 | H10 | 180.0° | 180.0° |
| C18 | C17 | C19 | H11 | 60.0° | 60.0° |
| C18 | C17 | C19 | H12 | 60.0° | 60.0° |
| C18 | C17 | C20 | H13 | 180.0° | 180.0° |
| C18 | C17 | C20 | H14 | 60.0° | 60.0° |
| C18 | C17 | C20 | H15 | 60.0° | 60.0° |
| C19 | C17 | C20 | O3 | 119.9° | 120.0° |
| C19 | C17 | O3 | C16 | 63.9° | 180.0° |
| C19 | C17 | C18 | H7 | 180.0° | 60.0° |
| C19 | C17 | C18 | H8 | 60.0° | 60.0° |
| C19 | C17 | C18 | H9 | 60.0° | 180.0° |
| C17 | C19 | H10 | H11 | 120.0° | 119.9° |
| C17 | C19 | H10 | H12 | 120.0° | 120.0° |
| C17 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | C17 | C20 | H13 | 57.7° | 60.1° |
| C19 | C17 | C20 | H14 | 62.3° | 60.0° |
| C19 | C17 | C20 | H15 | 177.7° | 180.0° |
| C20 | C17 | O3 | C16 | 56.7° | 60.0° |
| C20 | C17 | C18 | H7 | 58.0° | 60.0° |
| C20 | C17 | C18 | H8 | 62.0° | 179.9° |
| C20 | C17 | C18 | H9 | 178.0° | 60.0° |
| C20 | C17 | C19 | H10 | 58.0° | 60.1° |
| C20 | C17 | C19 | H11 | 178.0° | 180.0° |
| C20 | C17 | C19 | H12 | 62.0° | 59.9° |
| C17 | C20 | H13 | H14 | 120.0° | 120.0° |
| C17 | C20 | H13 | H15 | 120.0° | 120.0° |
| C17 | C20 | H14 | H15 | 120.0° | 120.0° |
| C17 | O3 | C16 | O2 | 10.7° | 0.0° |
| C17 | O3 | C16 | C2 | 167.8° | 180.0° |
| O3 | C17 | C18 | H7 | 61.2° | 180.0° |
| O3 | C17 | C18 | H8 | 178.8° | 60.0° |
| O3 | C17 | C18 | H9 | 58.8° | 60.0° |
| O3 | C17 | C19 | H10 | 62.2° | 60.0° |
| O3 | C17 | C19 | H11 | 57.7° | 60.0° |
| O3 | C17 | C19 | H12 | 177.8° | 180.0° |
| O3 | C17 | C20 | H13 | 62.2° | 60.0° |
| O3 | C17 | C20 | H14 | 177.8° | 180.0° |
| O3 | C17 | C20 | H15 | 57.8° | 60.0° |
| O3 | C16 | O2 | C2 | 178.5° | 180.0° |
| O3 | C16 | C2 | C3 | 25.3° | 180.0° |
| O3 | C16 | C2 | C1 | 153.9° | 61.0° |
| O3 | C16 | C2 | H6 | 89.0° | 59.4° |
| O2 | C16 | C2 | C3 | 156.2° | 0.0° |
| O2 | C16 | C2 | C1 | 27.6° | 119.0° |
| O2 | C16 | C2 | H6 | 89.5° | 120.5° |
| C16 | C2 | C3 | C1 | 127.5° | 119.7° |
| C16 | C2 | C3 | H6 | 114.4° | 120.6° |
| C16 | C2 | C3 | C4 | 138.6° | 174.3° |
| C16 | C2 | C1 | H6 | 117.2° | 120.5° |
| C16 | C2 | C1 | O4 | 24.1° | 9.0° |
| C16 | C2 | C1 | C6 | 158.2° | 171.1° |
| C16 | C2 | C3 | H4 | 17.6° | 54.3° |
| C16 | C2 | C3 | H5 | 100.4° | 65.7° |
| C2 | C3 | C4 | H4 | 121.0° | 120.0° |
| C2 | C3 | C4 | H5 | 121.0° | 120.0° |
| C3 | C2 | C1 | H6 | 117.9° | 119.7° |
| C2 | C3 | C4 | C7 | 156.1° | 56.4° |
| C2 | C3 | C4 | C14 | 84.6° | 176.3° |
| C2 | C3 | C4 | C5 | 36.1° | 63.7° |
| C3 | C2 | C1 | O4 | 149.0° | 128.7° |
| C3 | C2 | C1 | C6 | 33.3° | 51.4° |
| C2 | C3 | H4 | H5 | 116.9° | 120.0° |
| C3 | C4 | C14 | O1 | 55.3° | 0.0° |
| C4 | C3 | C2 | C1 | 11.1° | 54.7° |
| C3 | C4 | C7 | C14 | 119.0° | 119.8° |
| C3 | C4 | C7 | C5 | 118.4° | 120.4° |
| C3 | C4 | C7 | C8 | 178.1° | 180.0° |
| C3 | C4 | C14 | C5 | 118.5° | 120.3° |
| C3 | C4 | C14 | O | 125.8° | 180.0° |
| C3 | C4 | C5 | C6 | 68.5° | 63.6° |
| C4 | C3 | H4 | H5 | 116.9° | 120.1° |
| C4 | C3 | C2 | H6 | 107.0° | 65.0° |
| C3 | C4 | C5 | H18 | 171.1° | 176.4° |
| C3 | C4 | C5 | H19 | 51.9° | 56.3° |
| C3 | C4 | C7 | H20 | 57.7° | 60.0° |
| C3 | C4 | C7 | H21 | 61.4° | 60.0° |
| O1 | C14 | C4 | C7 | 64.2° | 119.9° |
| O1 | C14 | C4 | O | 178.9° | 180.0° |
| O1 | C14 | C4 | C5 | 173.8° | 120.3° |
| O1 | C14 | O | C15 | 3.2° | 0.0° |
| C2 | C1 | O4 | C6 | 177.7° | 179.9° |
| C2 | C1 | C6 | C5 | 3.6° | 51.4° |
| C1 | C2 | C3 | H4 | 109.9° | 65.4° |
| C1 | C2 | C3 | H5 | 132.1° | 174.6° |
| C2 | C1 | C6 | H16 | 116.5° | 68.3° |
| C2 | C1 | C6 | H17 | 123.7° | 171.2° |
| C4 | C7 | C8 | H20 | 120.5° | 120.0° |
| C4 | C7 | C8 | H21 | 120.5° | 120.0° |
| C7 | C4 | C14 | C5 | 122.0° | 119.8° |
| C7 | C4 | C14 | O | 114.7° | 60.2° |
| C4 | C7 | C8 | C9 | 81.8° | 89.7° |
| C4 | C7 | C8 | C13 | 98.3° | 90.0° |
| C7 | C4 | C5 | C6 | 172.0° | 56.5° |
| C7 | C4 | C3 | H4 | 82.9° | 176.4° |
| C7 | C4 | C3 | H5 | 35.1° | 63.5° |
| C7 | C4 | C5 | H18 | 51.6° | 63.5° |
| C7 | C4 | C5 | H19 | 67.6° | 176.5° |
| C4 | C7 | H20 | H21 | 118.5° | 120.0° |
| C8 | C7 | C4 | C14 | 59.2° | 60.2° |
| C8 | C7 | C4 | C5 | 63.4° | 59.7° |
| C7 | C8 | C9 | C13 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 179.4° | 180.0° |
| C7 | C8 | C13 | C12 | 179.4° | 179.8° |
| C8 | C7 | H20 | H21 | 118.5° | 120.0° |
| C7 | C8 | C9 | H22 | 0.6° | 0.0° |
| C7 | C8 | C13 | H26 | 0.6° | 0.0° |
| C4 | C14 | O | C15 | 175.7° | 180.0° |
| C14 | C4 | C5 | C6 | 50.6° | 176.3° |
| C14 | C4 | C3 | H4 | 36.4° | 63.8° |
| C14 | C4 | C3 | H5 | 154.4° | 56.3° |
| C14 | C4 | C5 | H18 | 69.8° | 56.3° |
| C14 | C4 | C5 | H19 | 171.0° | 63.7° |
| C14 | C4 | C7 | H20 | 61.3° | 59.8° |
| C14 | C4 | C7 | H21 | 179.6° | 179.8° |
| C5 | C4 | C14 | O | 7.3° | 59.6° |
| C4 | C5 | C6 | C1 | 47.8° | 54.7° |
| C4 | C5 | C6 | H18 | 120.4° | 120.0° |
| C4 | C5 | C6 | H19 | 120.4° | 120.0° |
| C5 | C4 | C3 | H4 | 157.1° | 56.3° |
| C5 | C4 | C3 | H5 | 84.9° | 176.4° |
| C4 | C5 | C6 | H16 | 167.9° | 65.1° |
| C4 | C5 | C6 | H17 | 72.3° | 174.4° |
| C4 | C5 | H18 | H19 | 118.7° | 120.1° |
| C5 | C4 | C7 | H20 | 176.1° | 179.6° |
| C5 | C4 | C7 | H21 | 57.0° | 60.4° |
| C14 | O | C15 | H1 | 180.0° | 180.0° |
| C14 | O | C15 | H2 | 60.0° | 60.0° |
| C14 | O | C15 | H3 | 60.0° | 60.0° |
| C8 | C9 | C10 | H22 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.5° |
| C9 | C8 | C7 | H20 | 38.7° | 150.3° |
| C9 | C8 | C7 | H21 | 157.8° | 30.3° |
| C8 | C9 | C10 | H23 | 179.6° | 179.9° |
| C9 | C8 | C13 | H26 | 179.3° | 179.7° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C9 | C10 | C11 | H23 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H24 | 179.8° | 180.0° |
| C8 | C13 | C12 | H26 | 180.0° | 179.8° |
| C8 | C13 | C12 | C11 | 0.4° | 0.4° |
| C13 | C8 | C7 | H20 | 141.2° | 30.0° |
| C13 | C8 | C7 | H21 | 22.1° | 150.0° |
| C13 | C8 | C9 | H22 | 179.4° | 179.7° |
| C8 | C13 | C12 | H25 | 179.6° | 179.8° |
| O4 | C1 | C6 | C5 | 178.7° | 128.7° |
| O4 | C1 | C2 | H6 | 93.1° | 111.6° |
| O4 | C1 | C6 | H16 | 61.2° | 111.6° |
| O4 | C1 | C6 | H17 | 58.6° | 8.9° |
| C1 | C6 | C5 | H16 | 120.1° | 119.7° |
| C1 | C6 | C5 | H17 | 120.1° | 119.8° |
| C6 | C1 | C2 | H6 | 84.6° | 68.3° |
| C1 | C6 | H16 | H17 | 119.7° | 120.4° |
| C1 | C6 | C5 | H18 | 168.2° | 174.6° |
| C1 | C6 | C5 | H19 | 72.6° | 65.4° |
| O | C15 | H1 | H2 | 120.0° | 120.0° |
| O | C15 | H1 | H3 | 120.0° | 120.0° |
| O | C15 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H16 | H17 | 119.7° | 120.6° |
| C6 | C5 | H18 | H19 | 118.8° | 120.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | C12 | H24 | 180.0° | 180.0° |
| C11 | C10 | C9 | H22 | 179.6° | 180.0° |
| C10 | C11 | C12 | H25 | 179.8° | 180.0° |
| C13 | C12 | C11 | H25 | 180.0° | 179.8° |
| C13 | C12 | C11 | H24 | 179.8° | 179.8° |
| C12 | C11 | C10 | H23 | 179.8° | 180.0° |
| C11 | C12 | C13 | H26 | 179.6° | 179.8° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C2 | H6 | 132.0° | 174.9° |
| H5 | C3 | C2 | H6 | 14.0° | 54.9° |
| H7 | C18 | H8 | H9 | 119.9° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C6 | C5 | H18 | 71.7° | 54.9° |
| H16 | C6 | C5 | H19 | 47.5° | 174.9° |
| H17 | C6 | C5 | H18 | 48.1° | 65.6° |
| H17 | C6 | C5 | H19 | 167.3° | 54.4° |
| H22 | C9 | C10 | H23 | 0.4° | 0.0° |
| H23 | C10 | C11 | H24 | 0.2° | 0.0° |
| H24 | C11 | C12 | H25 | 0.2° | 0.0° |
| H25 | C12 | C13 | H26 | 0.4° | 0.0° |
