EAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O3 | sing | 1.45Å | 1.43Å | |
| O3 | C16 | sing | 1.34Å | 1.45Å | |
| C16 | O2 | doub | 1.21Å | 1.21Å | |
| C16 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | C14 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | C4 | sing | 1.51Å | 1.52Å | |
| C14 | O | sing | 1.34Å | 1.45Å | |
| C15 | O | sing | 1.45Å | 1.43Å | |
| C1 | O4 | doub | 1.21Å | 1.21Å | |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C4 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C18 | 120.0° | 120.0° |
| C23 | C22 | H9 | 119.9° | 120.0° |
| C22 | C23 | H10 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C22 | C21 | H8 | 120.0° | 120.0° |
| C21 | C22 | H9 | 119.9° | 120.0° |
| C23 | C18 | C17 | 120.4° | 120.0° |
| C23 | C18 | C19 | 119.8° | 120.0° |
| C18 | C23 | H10 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.6° | 120.0° |
| C21 | C20 | H7 | 120.2° | 120.0° |
| C20 | C21 | H8 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | O3 | 107.8° | 109.5° |
| C18 | C17 | H4 | 109.9° | 109.5° |
| C18 | C17 | H5 | 109.9° | 109.5° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C18 | C19 | H6 | 119.8° | 120.0° |
| C20 | C19 | H6 | 119.8° | 120.0° |
| C19 | C20 | H7 | 120.2° | 120.0° |
| C17 | O3 | C16 | 121.3° | 117.0° |
| O3 | C17 | H4 | 109.9° | 109.5° |
| O3 | C17 | H5 | 109.9° | 109.4° |
| O3 | C16 | O2 | 118.9° | 120.0° |
| O3 | C16 | C2 | 120.4° | 120.0° |
| O2 | C16 | C2 | 120.7° | 120.0° |
| C16 | C2 | C3 | 112.2° | 109.7° |
| C16 | C2 | C1 | 109.9° | 109.6° |
| C16 | C2 | H3 | 108.1° | 109.8° |
| O1 | C14 | C4 | 123.7° | 120.0° |
| O1 | C14 | O | 117.7° | 120.0° |
| C3 | C2 | C1 | 110.7° | 108.5° |
| C2 | C3 | C4 | 112.2° | 109.4° |
| C2 | C3 | H1 | 108.8° | 109.4° |
| C2 | C3 | H2 | 108.8° | 109.5° |
| C3 | C2 | H3 | 107.7° | 109.6° |
| C2 | C1 | O4 | 120.0° | 120.9° |
| C2 | C1 | C6 | 120.2° | 118.3° |
| C1 | C2 | H3 | 108.1° | 109.6° |
| C3 | C4 | C14 | 112.1° | 109.4° |
| C3 | C4 | C7 | 111.4° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.8° |
| C4 | C3 | H1 | 108.8° | 109.5° |
| C4 | C3 | H2 | 108.8° | 109.5° |
| C4 | C14 | O | 118.6° | 120.0° |
| C14 | C4 | C7 | 105.7° | 109.4° |
| C14 | C4 | C5 | 109.3° | 109.4° |
| C14 | O | C15 | 120.1° | 117.0° |
| O | C15 | H18 | 109.5° | 109.5° |
| O | C15 | H19 | 109.5° | 109.4° |
| O | C15 | H20 | 109.5° | 109.5° |
| O4 | C1 | C6 | 119.9° | 120.8° |
| C1 | C6 | C5 | 106.8° | 108.6° |
| C1 | C6 | H11 | 110.2° | 109.7° |
| C1 | C6 | H12 | 110.1° | 109.6° |
| C7 | C4 | C5 | 107.4° | 109.4° |
| C4 | C7 | H15 | 109.5° | 109.5° |
| C4 | C7 | H16 | 109.5° | 109.5° |
| C4 | C7 | H17 | 109.5° | 109.5° |
| C4 | C5 | C6 | 111.6° | 109.4° |
| C4 | C5 | H13 | 109.0° | 109.4° |
| C4 | C5 | H14 | 108.9° | 109.5° |
| C5 | C6 | H11 | 110.1° | 109.6° |
| C5 | C6 | H12 | 110.1° | 109.6° |
| C6 | C5 | H13 | 108.9° | 109.5° |
| C6 | C5 | H14 | 108.9° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.7° |
| H13 | C5 | H14 | 109.4° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H17 | 109.4° | 109.4° |
| H16 | C7 | H17 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H9 | 180.0° | 179.4° |
| C22 | C23 | C18 | H10 | 180.0° | 179.5° |
| C23 | C22 | C21 | C20 | 0.2° | 0.3° |
| C22 | C23 | C18 | C17 | 179.9° | 179.7° |
| C22 | C23 | C18 | C19 | 0.7° | 0.6° |
| C23 | C22 | C21 | H8 | 179.7° | 179.8° |
| C21 | C22 | C23 | C18 | 0.5° | 0.6° |
| C22 | C21 | C20 | H8 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H7 | 179.9° | 180.0° |
| C21 | C22 | C23 | H10 | 179.5° | 179.9° |
| C23 | C18 | C17 | C19 | 179.2° | 179.7° |
| C23 | C18 | C19 | C20 | 0.6° | 0.3° |
| C23 | C18 | C17 | O3 | 145.4° | 90.3° |
| C23 | C18 | C17 | H4 | 25.7° | 29.8° |
| C23 | C18 | C17 | H5 | 94.8° | 149.8° |
| C23 | C18 | C19 | H6 | 179.4° | 179.8° |
| C18 | C23 | C22 | H9 | 179.5° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | H6 | 179.7° | 180.0° |
| C20 | C21 | C22 | H9 | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | C17 | O3 | H4 | 119.8° | 120.0° |
| C18 | C17 | O3 | H5 | 119.8° | 120.0° |
| C18 | C17 | O3 | C16 | 158.3° | 180.0° |
| C18 | C17 | H4 | H5 | 120.8° | 120.0° |
| C17 | C18 | C19 | H6 | 0.2° | 0.0° |
| C17 | C18 | C23 | H10 | 0.1° | 0.2° |
| C18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C19 | C18 | C17 | O3 | 33.8° | 90.0° |
| C19 | C18 | C17 | H4 | 153.5° | 150.0° |
| C19 | C18 | C17 | H5 | 86.0° | 30.0° |
| C18 | C19 | C20 | H7 | 179.7° | 180.0° |
| C19 | C18 | C23 | H10 | 179.3° | 179.9° |
| C19 | C20 | C21 | H8 | 179.9° | 180.0° |
| C17 | O3 | C16 | O2 | 23.8° | 0.1° |
| C17 | O3 | C16 | C2 | 158.9° | 180.0° |
| O3 | C17 | H4 | H5 | 120.7° | 120.0° |
| O3 | C16 | O2 | C2 | 177.3° | 179.9° |
| O3 | C16 | C2 | C3 | 144.4° | 180.0° |
| O3 | C16 | C2 | C1 | 92.0° | 60.9° |
| O3 | C16 | C2 | H3 | 25.8° | 59.5° |
| C16 | O3 | C17 | H4 | 82.0° | 60.0° |
| C16 | O3 | C17 | H5 | 38.5° | 60.0° |
| O2 | C16 | C2 | C3 | 38.4° | 0.0° |
| O2 | C16 | C2 | C1 | 85.2° | 119.0° |
| O2 | C16 | C2 | H3 | 157.0° | 120.5° |
| C16 | C2 | C3 | C1 | 123.1° | 119.7° |
| C16 | C2 | C3 | H3 | 118.9° | 120.6° |
| C16 | C2 | C1 | H3 | 117.8° | 120.6° |
| C16 | C2 | C3 | C4 | 168.1° | 174.3° |
| C16 | C2 | C1 | O4 | 9.6° | 8.9° |
| C16 | C2 | C1 | C6 | 171.0° | 171.0° |
| C16 | C2 | C3 | H1 | 71.5° | 65.7° |
| C16 | C2 | C3 | H2 | 47.7° | 54.3° |
| O1 | C14 | C4 | C3 | 26.9° | 0.0° |
| O1 | C14 | C4 | O | 179.8° | 180.0° |
| O1 | C14 | O | C15 | 16.6° | 0.0° |
| O1 | C14 | C4 | C7 | 148.4° | 119.9° |
| O1 | C14 | C4 | C5 | 96.4° | 120.3° |
| C3 | C2 | C1 | H3 | 117.8° | 119.7° |
| C2 | C3 | C4 | H1 | 120.4° | 120.0° |
| C2 | C3 | C4 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | C14 | 68.2° | 56.5° |
| C3 | C2 | C1 | O4 | 134.1° | 128.6° |
| C3 | C2 | C1 | C6 | 46.5° | 51.3° |
| C2 | C3 | C4 | C7 | 173.7° | 176.3° |
| C2 | C3 | C4 | C5 | 54.2° | 63.6° |
| C2 | C3 | H1 | H2 | 118.7° | 120.0° |
| C1 | C2 | C3 | C4 | 45.0° | 54.6° |
| C2 | C1 | O4 | C6 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 51.5° | 51.3° |
| C1 | C2 | C3 | H1 | 165.4° | 174.6° |
| C1 | C2 | C3 | H2 | 75.4° | 65.4° |
| C2 | C1 | C6 | H11 | 171.1° | 171.0° |
| C2 | C1 | C6 | H12 | 68.0° | 68.4° |
| C3 | C4 | C14 | C7 | 121.5° | 119.8° |
| C3 | C4 | C14 | C5 | 123.2° | 120.3° |
| C3 | C4 | C14 | O | 153.3° | 180.0° |
| C3 | C4 | C7 | C5 | 121.5° | 120.4° |
| C3 | C4 | C5 | C6 | 61.3° | 63.6° |
| C4 | C3 | H1 | H2 | 118.8° | 120.0° |
| C4 | C3 | C2 | H3 | 73.0° | 65.0° |
| C3 | C4 | C5 | H13 | 178.4° | 56.4° |
| C3 | C4 | C5 | H14 | 59.1° | 176.4° |
| C3 | C4 | C7 | H15 | 180.0° | 60.0° |
| C3 | C4 | C7 | H16 | 60.0° | 180.0° |
| C3 | C4 | C7 | H17 | 60.0° | 60.0° |
| C4 | C14 | O | C15 | 163.3° | 180.0° |
| C14 | C4 | C7 | C5 | 116.6° | 119.8° |
| C14 | C4 | C5 | C6 | 62.7° | 56.5° |
| C14 | C4 | C3 | H1 | 52.2° | 63.5° |
| C14 | C4 | C3 | H2 | 171.4° | 176.5° |
| C14 | C4 | C5 | H13 | 57.7° | 176.5° |
| C14 | C4 | C5 | H14 | 177.0° | 63.5° |
| C14 | C4 | C7 | H15 | 58.1° | 179.9° |
| C14 | C4 | C7 | H16 | 62.0° | 60.2° |
| C14 | C4 | C7 | H17 | 178.1° | 59.9° |
| O | C14 | C4 | C7 | 31.8° | 60.2° |
| O | C14 | C4 | C5 | 83.4° | 59.6° |
| C14 | O | C15 | H18 | 180.0° | 180.0° |
| C14 | O | C15 | H19 | 60.0° | 60.0° |
| C14 | O | C15 | H20 | 60.0° | 59.9° |
| O | C15 | H18 | H19 | 120.0° | 120.0° |
| O | C15 | H18 | H20 | 120.0° | 120.1° |
| O | C15 | H19 | H20 | 120.0° | 120.0° |
| O4 | C1 | C6 | C5 | 129.1° | 128.6° |
| O4 | C1 | C2 | H3 | 108.1° | 111.7° |
| O4 | C1 | C6 | H11 | 9.5° | 8.9° |
| O4 | C1 | C6 | H12 | 111.4° | 111.7° |
| C1 | C6 | C5 | C4 | 56.6° | 54.6° |
| C1 | C6 | C5 | H11 | 119.6° | 119.8° |
| C1 | C6 | C5 | H12 | 119.6° | 119.8° |
| C6 | C1 | C2 | H3 | 71.3° | 68.4° |
| C1 | C6 | H11 | H12 | 121.2° | 120.5° |
| C1 | C6 | C5 | H13 | 176.9° | 65.3° |
| C1 | C6 | C5 | H14 | 63.8° | 174.6° |
| C7 | C4 | C5 | C6 | 176.8° | 176.3° |
| C7 | C4 | C3 | H1 | 65.9° | 56.3° |
| C7 | C4 | C3 | H2 | 53.3° | 63.7° |
| C7 | C4 | C5 | H13 | 56.5° | 63.7° |
| C7 | C4 | C5 | H14 | 62.8° | 56.3° |
| C4 | C7 | H15 | H16 | 120.0° | 120.0° |
| C4 | C7 | H15 | H17 | 120.0° | 120.0° |
| C4 | C7 | H16 | H17 | 120.0° | 120.0° |
| C4 | C5 | C6 | H13 | 120.4° | 119.9° |
| C4 | C5 | C6 | H14 | 120.4° | 120.0° |
| C5 | C4 | C3 | H1 | 174.6° | 176.5° |
| C5 | C4 | C3 | H2 | 66.2° | 56.4° |
| C4 | C5 | C6 | H11 | 176.2° | 174.4° |
| C4 | C5 | C6 | H12 | 63.0° | 65.2° |
| C4 | C5 | H13 | H14 | 119.0° | 120.0° |
| C5 | C4 | C7 | H15 | 58.5° | 60.4° |
| C5 | C4 | C7 | H16 | 178.5° | 59.6° |
| C5 | C4 | C7 | H17 | 61.5° | 179.6° |
| C5 | C6 | H11 | H12 | 121.2° | 120.4° |
| C6 | C5 | H13 | H14 | 119.0° | 120.1° |
| H1 | C3 | C2 | H3 | 47.4° | 55.0° |
| H2 | C3 | C2 | H3 | 166.6° | 175.0° |
| H6 | C19 | C20 | H7 | 0.3° | 0.0° |
| H7 | C20 | C21 | H8 | 0.1° | 0.1° |
| H8 | C21 | C22 | H9 | 0.2° | 0.4° |
| H9 | C22 | C23 | H10 | 0.5° | 0.5° |
| H11 | C6 | C5 | H13 | 63.4° | 54.4° |
| H11 | C6 | C5 | H14 | 55.8° | 65.6° |
| H12 | C6 | C5 | H13 | 57.4° | 174.9° |
| H12 | C6 | C5 | H14 | 176.7° | 54.9° |
| H15 | C7 | H16 | H17 | 120.0° | 119.9° |
| H18 | C15 | H19 | H20 | 120.0° | 120.0° |
