E2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O | sing | 1.45Å | 1.42Å | |
| O1 | C14 | doub | 1.21Å | 1.20Å | |
| O | C14 | sing | 1.34Å | 1.43Å | |
| C14 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C16 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| O2 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | O3 | sing | 1.34Å | 1.45Å | |
| C1 | O4 | doub | 1.21Å | 1.21Å | |
| C1 | C6 | sing | 1.51Å | 1.48Å | |
| O3 | C17 | sing | 1.45Å | 1.42Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C23 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O | C14 | 116.4° | 117.0° |
| O | C15 | H6 | 109.5° | 109.5° |
| O | C15 | H7 | 109.5° | 109.5° |
| O | C15 | H8 | 109.4° | 109.5° |
| O1 | C14 | O | 118.6° | 119.9° |
| O1 | C14 | C4 | 117.8° | 120.0° |
| O | C14 | C4 | 123.4° | 120.0° |
| C14 | C4 | C5 | 97.9° | 109.4° |
| C14 | C4 | C3 | 112.6° | 109.5° |
| C14 | C4 | C7 | 114.8° | 109.4° |
| C4 | C5 | C6 | 105.2° | 109.4° |
| C5 | C4 | C3 | 117.4° | 109.8° |
| C5 | C4 | C7 | 100.2° | 109.4° |
| C4 | C5 | H9 | 110.5° | 109.5° |
| C4 | C5 | H10 | 110.5° | 109.5° |
| C5 | C6 | C1 | 98.1° | 108.5° |
| C6 | C5 | H9 | 110.5° | 109.5° |
| C6 | C5 | H10 | 110.5° | 109.5° |
| C5 | C6 | H11 | 112.2° | 109.7° |
| C5 | C6 | H12 | 112.2° | 109.6° |
| C3 | C2 | C16 | 118.7° | 109.7° |
| C3 | C2 | C1 | 114.8° | 108.5° |
| C2 | C3 | C4 | 106.5° | 109.4° |
| C2 | C3 | H1 | 110.2° | 109.5° |
| C2 | C3 | H2 | 110.2° | 109.5° |
| C3 | C2 | H13 | 105.1° | 109.6° |
| C16 | C2 | C1 | 105.7° | 109.6° |
| C2 | C16 | O2 | 121.2° | 120.0° |
| C2 | C16 | O3 | 123.0° | 120.0° |
| C16 | C2 | H13 | 105.7° | 109.6° |
| C2 | C1 | O4 | 123.8° | 120.9° |
| C2 | C1 | C6 | 120.2° | 118.3° |
| C1 | C2 | H13 | 105.8° | 109.8° |
| C3 | C4 | C7 | 112.7° | 109.4° |
| C4 | C3 | H1 | 110.2° | 109.5° |
| C4 | C3 | H2 | 110.2° | 109.4° |
| C4 | C7 | H3 | 109.5° | 109.4° |
| C4 | C7 | H4 | 109.5° | 109.5° |
| C4 | C7 | H5 | 109.5° | 109.5° |
| O2 | C16 | O3 | 115.7° | 120.0° |
| C16 | O3 | C17 | 116.6° | 117.0° |
| O4 | C1 | C6 | 115.9° | 120.9° |
| C1 | C6 | H11 | 112.2° | 109.6° |
| C1 | C6 | H12 | 112.2° | 109.8° |
| O3 | C17 | C18 | 108.2° | 109.5° |
| O3 | C17 | H14 | 109.8° | 109.5° |
| O3 | C17 | H15 | 109.8° | 109.5° |
| C17 | C18 | C23 | 119.2° | 120.0° |
| C17 | C18 | C19 | 118.8° | 120.0° |
| C18 | C17 | H14 | 109.8° | 109.5° |
| C18 | C17 | H15 | 109.8° | 109.5° |
| C18 | C23 | C22 | 117.2° | 120.0° |
| C23 | C18 | C19 | 121.9° | 120.0° |
| C18 | C23 | H16 | 121.4° | 120.0° |
| C23 | C22 | C21 | 121.6° | 120.0° |
| C22 | C23 | H16 | 121.4° | 120.0° |
| C23 | C22 | H17 | 119.2° | 120.1° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H20 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C21 | C22 | H17 | 119.2° | 119.9° |
| C22 | C21 | H18 | 119.8° | 120.1° |
| C19 | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | H19 | 120.6° | 120.0° |
| C20 | C19 | H20 | 119.9° | 120.0° |
| C20 | C21 | H18 | 119.8° | 119.9° |
| C21 | C20 | H19 | 120.6° | 120.0° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.6° |
| H14 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O | C14 | O1 | 30.5° | 0.0° |
| C15 | O | C14 | C4 | 144.4° | 180.0° |
| O | C15 | H6 | H7 | 120.0° | 120.0° |
| O | C15 | H6 | H8 | 120.0° | 120.0° |
| O | C15 | H7 | H8 | 120.0° | 120.0° |
| O1 | C14 | O | C4 | 175.0° | 180.0° |
| O1 | C14 | C4 | C5 | 62.4° | 120.3° |
| O1 | C14 | C4 | C3 | 61.7° | 0.0° |
| O1 | C14 | C4 | C7 | 167.6° | 119.9° |
| O | C14 | C4 | C5 | 112.6° | 59.7° |
| O | C14 | C4 | C3 | 123.3° | 180.0° |
| O | C14 | C4 | C7 | 7.5° | 60.1° |
| C14 | O | C15 | H6 | 180.0° | 60.0° |
| C14 | O | C15 | H7 | 60.0° | 180.0° |
| C14 | O | C15 | H8 | 60.0° | 60.0° |
| C14 | C4 | C5 | C3 | 120.6° | 120.1° |
| C14 | C4 | C5 | C7 | 117.1° | 119.8° |
| C14 | C4 | C5 | C6 | 176.0° | 176.3° |
| C14 | C4 | C3 | C2 | 106.8° | 176.3° |
| C14 | C4 | C3 | C7 | 131.8° | 119.9° |
| C14 | C4 | C3 | H1 | 133.7° | 63.6° |
| C14 | C4 | C3 | H2 | 12.8° | 56.4° |
| C14 | C4 | C7 | H3 | 180.0° | 75.0° |
| C14 | C4 | C7 | H4 | 60.0° | 45.0° |
| C14 | C4 | C7 | H5 | 60.0° | 165.1° |
| C14 | C4 | C5 | H9 | 64.7° | 56.4° |
| C14 | C4 | C5 | H10 | 56.7° | 63.7° |
| C4 | C5 | C6 | H9 | 119.3° | 120.0° |
| C4 | C5 | C6 | H10 | 119.3° | 120.0° |
| C5 | C4 | C3 | C2 | 5.8° | 63.6° |
| C5 | C4 | C3 | C7 | 115.6° | 120.0° |
| C4 | C5 | C6 | C1 | 78.9° | 54.7° |
| C5 | C4 | C3 | H1 | 113.7° | 56.4° |
| C5 | C4 | C3 | H2 | 125.3° | 176.4° |
| C5 | C4 | C7 | H3 | 76.3° | 165.2° |
| C5 | C4 | C7 | H4 | 163.7° | 74.8° |
| C5 | C4 | C7 | H5 | 43.7° | 45.3° |
| C4 | C5 | H9 | H10 | 122.0° | 120.0° |
| C4 | C5 | C6 | H11 | 39.2° | 65.1° |
| C4 | C5 | C6 | H12 | 163.0° | 174.5° |
| C5 | C6 | C1 | C2 | 47.9° | 51.4° |
| C6 | C5 | C4 | C3 | 55.3° | 63.6° |
| C6 | C5 | C4 | C7 | 66.9° | 56.5° |
| C5 | C6 | C1 | O4 | 128.9° | 128.6° |
| C5 | C6 | C1 | H11 | 118.1° | 119.7° |
| C5 | C6 | C1 | H12 | 118.1° | 119.8° |
| C6 | C5 | H9 | H10 | 122.0° | 120.1° |
| C5 | C6 | H11 | H12 | 125.3° | 120.4° |
| C3 | C2 | C16 | C1 | 130.6° | 119.0° |
| C3 | C2 | C16 | H13 | 117.6° | 120.4° |
| C3 | C2 | C1 | H13 | 115.4° | 119.8° |
| C2 | C3 | C4 | H1 | 119.6° | 120.1° |
| C2 | C3 | C4 | H2 | 119.5° | 119.9° |
| C2 | C3 | C4 | C7 | 121.4° | 56.4° |
| C3 | C2 | C16 | O2 | 175.5° | 128.7° |
| C3 | C2 | C16 | O3 | 1.9° | 51.3° |
| C3 | C2 | C1 | O4 | 172.5° | 128.6° |
| C3 | C2 | C1 | C6 | 11.0° | 51.4° |
| C2 | C3 | H1 | H2 | 121.3° | 120.0° |
| C16 | C2 | C1 | H13 | 111.8° | 120.5° |
| C16 | C2 | C3 | C4 | 164.3° | 65.0° |
| C2 | C16 | O2 | O3 | 177.6° | 180.0° |
| C16 | C2 | C1 | O4 | 39.7° | 111.6° |
| C16 | C2 | C1 | C6 | 143.8° | 68.4° |
| C2 | C16 | O3 | C17 | 165.1° | 180.0° |
| C16 | C2 | C3 | H1 | 44.7° | 174.9° |
| C16 | C2 | C3 | H2 | 76.2° | 54.9° |
| C1 | C2 | C3 | C4 | 37.9° | 54.7° |
| C1 | C2 | C16 | O2 | 44.9° | 9.6° |
| C1 | C2 | C16 | O3 | 132.4° | 170.3° |
| C2 | C1 | O4 | C6 | 176.6° | 180.0° |
| C1 | C2 | C3 | H1 | 81.7° | 65.3° |
| C1 | C2 | C3 | H2 | 157.5° | 174.6° |
| C2 | C1 | C6 | H11 | 70.2° | 68.3° |
| C2 | C1 | C6 | H12 | 166.0° | 171.2° |
| C4 | C3 | H1 | H2 | 121.4° | 120.0° |
| C3 | C4 | C7 | H3 | 49.3° | 44.9° |
| C3 | C4 | C7 | H4 | 70.7° | 164.9° |
| C3 | C4 | C7 | H5 | 169.3° | 75.0° |
| C3 | C4 | C5 | H9 | 174.6° | 176.5° |
| C3 | C4 | C5 | H10 | 64.0° | 56.4° |
| C4 | C3 | C2 | H13 | 77.9° | 174.5° |
| C7 | C4 | C3 | H1 | 1.9° | 176.5° |
| C7 | C4 | C3 | H2 | 119.0° | 63.5° |
| C4 | C7 | H3 | H4 | 120.0° | 120.0° |
| C4 | C7 | H3 | H5 | 120.0° | 120.0° |
| C4 | C7 | H4 | H5 | 120.0° | 120.1° |
| C7 | C4 | C5 | H9 | 52.4° | 63.5° |
| C7 | C4 | C5 | H10 | 173.8° | 176.5° |
| O2 | C16 | O3 | C17 | 12.4° | 0.0° |
| O2 | C16 | C2 | H13 | 66.9° | 110.9° |
| C16 | O3 | C17 | C18 | 149.1° | 180.0° |
| O3 | C16 | C2 | H13 | 115.7° | 69.1° |
| C16 | O3 | C17 | H14 | 29.3° | 60.0° |
| C16 | O3 | C17 | H15 | 91.1° | 60.0° |
| O4 | C1 | C6 | H11 | 113.0° | 111.6° |
| O4 | C1 | C6 | H12 | 10.8° | 8.8° |
| O4 | C1 | C2 | H13 | 72.1° | 8.9° |
| C1 | C6 | C5 | H9 | 161.8° | 174.6° |
| C1 | C6 | C5 | H10 | 40.4° | 65.3° |
| C1 | C6 | H11 | H12 | 125.3° | 120.5° |
| C6 | C1 | C2 | H13 | 104.4° | 171.2° |
| O3 | C17 | C18 | H14 | 119.8° | 120.0° |
| O3 | C17 | C18 | H15 | 119.8° | 120.0° |
| O3 | C17 | C18 | C23 | 27.5° | 89.7° |
| O3 | C17 | C18 | C19 | 153.1° | 90.0° |
| O3 | C17 | H14 | H15 | 120.6° | 120.0° |
| C17 | C18 | C23 | C19 | 179.3° | 179.7° |
| C17 | C18 | C23 | C22 | 179.1° | 180.0° |
| C17 | C18 | C19 | C20 | 179.1° | 179.8° |
| C18 | C17 | H14 | H15 | 120.6° | 120.0° |
| C17 | C18 | C23 | H16 | 0.8° | 0.0° |
| C17 | C18 | C19 | H20 | 0.9° | 0.1° |
| C18 | C23 | C22 | H16 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C18 | C19 | C20 | 0.2° | 0.5° |
| C23 | C18 | C17 | H14 | 147.3° | 30.3° |
| C23 | C18 | C17 | H15 | 92.3° | 150.3° |
| C18 | C23 | C22 | H17 | 179.9° | 180.0° |
| C23 | C18 | C19 | H20 | 179.8° | 179.8° |
| C22 | C23 | C18 | C19 | 0.2° | 0.3° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.5° |
| C19 | C18 | C17 | H14 | 33.3° | 150.0° |
| C19 | C18 | C17 | H15 | 87.1° | 30.0° |
| C19 | C18 | C23 | H16 | 179.8° | 179.7° |
| C18 | C19 | C20 | H19 | 179.8° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | H16 | 179.9° | 180.0° |
| C22 | C21 | C20 | H19 | 179.9° | 180.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | H18 | 180.0° | 179.8° |
| C20 | C21 | C22 | H17 | 179.9° | 180.0° |
| C21 | C20 | C19 | H20 | 179.8° | 179.8° |
| H1 | C3 | C2 | H13 | 162.6° | 54.5° |
| H2 | C3 | C2 | H13 | 41.7° | 65.5° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C6 | H11 | 80.1° | 54.9° |
| H9 | C5 | C6 | H12 | 43.7° | 65.5° |
| H10 | C5 | C6 | H11 | 158.5° | 175.0° |
| H10 | C5 | C6 | H12 | 77.7° | 54.6° |
| H16 | C23 | C22 | H17 | 0.1° | 0.0° |
| H17 | C22 | C21 | H18 | 0.0° | 0.1° |
| H18 | C21 | C20 | H19 | 0.1° | 0.0° |
| H19 | C20 | C19 | H20 | 0.2° | 0.0° |
