EE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.47Å | 1.45Å | |
| C9 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C15 | sing | 1.47Å | 1.47Å | |
| C10 | C17 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | O28 | sing | 1.36Å | 1.37Å | |
| C12 | O27 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.34Å | 1.34Å | |
| C13 | C19 | sing | 1.51Å | 1.49Å | |
| C15 | O23 | sing | 1.35Å | 1.26Å | |
| C15 | O25 | doub | 1.21Å | 1.26Å | |
| C16 | C21 | sing | 1.51Å | 1.51Å | |
| C16 | O24 | doub | 1.21Å | 1.26Å | |
| C16 | O26 | sing | 1.34Å | 1.26Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.50Å | |
| C18 | O27 | sing | 1.43Å | 1.41Å | |
| C19 | O29 | sing | 1.43Å | 1.41Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | O28 | sing | 1.43Å | 1.41Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.0° | 120.1° |
| C1 | C2 | C5 | 120.3° | 120.2° |
| C2 | C1 | H1 | 119.5° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C1 | C3 | C7 | 118.0° | 120.1° |
| C3 | C1 | H1 | 119.5° | 119.9° |
| C1 | C3 | H3 | 121.0° | 120.0° |
| C2 | C5 | C10 | 118.4° | 120.3° |
| C5 | C2 | H2 | 119.8° | 119.9° |
| C2 | C5 | H5 | 120.8° | 119.8° |
| C3 | C7 | C10 | 121.0° | 119.3° |
| C3 | C7 | C13 | 130.0° | 130.1° |
| C7 | C3 | H3 | 121.0° | 119.9° |
| C6 | C4 | C8 | 120.2° | 120.2° |
| C4 | C6 | C11 | 119.8° | 120.7° |
| C6 | C4 | H4 | 119.9° | 119.9° |
| C4 | C6 | H6 | 120.1° | 119.7° |
| C4 | C8 | C9 | 120.4° | 119.5° |
| C4 | C8 | C14 | 115.2° | 120.3° |
| C8 | C4 | H4 | 119.9° | 119.9° |
| C5 | C10 | C7 | 121.2° | 119.9° |
| C5 | C10 | C17 | 126.1° | 130.5° |
| C10 | C5 | H5 | 120.8° | 119.8° |
| C6 | C11 | C12 | 120.4° | 120.1° |
| C6 | C11 | O28 | 115.2° | 119.2° |
| C11 | C6 | H6 | 120.1° | 119.6° |
| C10 | C7 | C13 | 109.0° | 110.6° |
| C7 | C10 | C17 | 112.7° | 109.6° |
| C7 | C13 | C14 | 128.2° | 125.9° |
| C7 | C13 | C19 | 108.0° | 108.1° |
| C9 | C8 | C14 | 124.4° | 120.2° |
| C8 | C9 | C12 | 119.3° | 119.6° |
| C8 | C9 | C15 | 122.9° | 120.2° |
| C8 | C14 | C13 | 123.0° | 120.0° |
| C8 | C14 | H14 | 118.5° | 120.1° |
| C12 | C9 | C15 | 117.9° | 120.2° |
| C9 | C12 | C11 | 120.0° | 119.8° |
| C9 | C12 | O27 | 117.7° | 119.3° |
| C9 | C15 | O23 | 116.3° | 120.0° |
| C9 | C15 | O25 | 116.9° | 120.0° |
| C10 | C17 | C19 | 103.2° | 106.3° |
| C10 | C17 | H171 | 111.0° | 110.1° |
| C10 | C17 | H172 | 111.0° | 110.1° |
| C12 | C11 | O28 | 124.5° | 120.7° |
| C11 | C12 | O27 | 122.3° | 120.8° |
| C11 | O28 | C20 | 108.5° | 116.7° |
| C12 | O27 | C18 | 104.2° | 116.8° |
| C14 | C13 | C19 | 123.8° | 126.0° |
| C13 | C14 | H14 | 118.5° | 119.9° |
| C13 | C19 | C17 | 106.5° | 105.3° |
| C13 | C19 | O29 | 109.3° | 110.2° |
| C13 | C19 | H19 | 109.8° | 110.3° |
| O23 | C15 | O25 | 126.8° | 120.0° |
| C15 | O23 | H23 | 109.5° | 117.0° |
| C21 | C16 | O24 | 114.3° | 120.0° |
| C21 | C16 | O26 | 114.6° | 120.0° |
| C16 | C21 | C22 | 100.4° | 109.5° |
| C16 | C21 | H211 | 111.7° | 109.5° |
| C16 | C21 | H212 | 111.7° | 109.5° |
| O24 | C16 | O26 | 131.1° | 120.0° |
| C16 | O26 | H26 | 109.5° | 117.0° |
| C17 | C19 | O29 | 111.0° | 110.2° |
| C19 | C17 | H171 | 111.0° | 110.2° |
| C19 | C17 | H172 | 111.0° | 110.0° |
| C17 | C19 | H19 | 109.3° | 110.4° |
| C20 | C18 | O27 | 106.5° | 108.2° |
| C18 | C20 | C22 | 109.8° | 109.7° |
| C18 | C20 | O28 | 108.4° | 108.2° |
| C20 | C18 | H181 | 110.2° | 109.7° |
| C20 | C18 | H182 | 110.2° | 109.7° |
| C18 | C20 | H20 | 110.2° | 109.7° |
| O27 | C18 | H181 | 110.2° | 109.8° |
| O27 | C18 | H182 | 110.2° | 109.7° |
| O29 | C19 | H19 | 110.8° | 110.3° |
| C19 | O29 | H29 | 109.5° | 114.0° |
| C22 | C20 | O28 | 106.7° | 109.7° |
| C20 | C22 | C21 | 107.7° | 109.5° |
| C20 | C22 | H221 | 109.9° | 109.5° |
| C20 | C22 | H222 | 109.9° | 109.5° |
| C22 | C20 | H20 | 110.1° | 109.7° |
| O28 | C20 | H20 | 111.5° | 109.7° |
| C22 | C21 | H211 | 111.7° | 109.5° |
| C22 | C21 | H212 | 111.7° | 109.4° |
| C21 | C22 | H221 | 109.9° | 109.5° |
| C21 | C22 | H222 | 109.9° | 109.5° |
| H171 | C17 | H172 | 109.5° | 110.1° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.8° |
| H221 | C22 | H222 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C7 | 0.0° | 0.0° |
| C1 | C2 | C5 | C10 | 0.1° | 0.1° |
| C2 | C1 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C5 | H5 | 179.9° | 180.0° |
| C3 | C1 | C2 | C5 | 0.1° | 0.0° |
| C1 | C3 | C7 | H3 | 180.0° | 179.9° |
| C1 | C3 | C7 | C10 | 0.1° | 0.0° |
| C1 | C3 | C7 | C13 | 180.0° | 180.0° |
| C3 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C5 | C10 | H5 | 180.0° | 179.9° |
| C2 | C5 | C10 | C7 | 0.1° | 0.1° |
| C2 | C5 | C10 | C17 | 180.0° | 179.9° |
| C5 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C7 | C10 | C5 | 0.0° | 0.1° |
| C3 | C7 | C10 | C13 | 179.9° | 180.0° |
| C3 | C7 | C10 | C17 | 179.9° | 180.0° |
| C3 | C7 | C13 | C14 | 6.8° | 0.0° |
| C3 | C7 | C13 | C19 | 174.8° | 180.0° |
| C7 | C3 | C1 | H1 | 180.0° | 179.7° |
| C6 | C4 | C8 | H4 | 180.0° | 179.8° |
| C4 | C6 | C11 | H6 | 180.0° | 179.9° |
| C6 | C4 | C8 | C9 | 0.5° | 0.1° |
| C6 | C4 | C8 | C14 | 179.2° | 179.9° |
| C4 | C6 | C11 | C12 | 0.2° | 0.2° |
| C4 | C6 | C11 | O28 | 179.9° | 179.7° |
| C8 | C4 | C6 | C11 | 0.1° | 0.1° |
| C4 | C8 | C9 | C14 | 178.6° | 180.0° |
| C4 | C8 | C9 | C12 | 0.6° | 0.1° |
| C4 | C8 | C9 | C15 | 179.7° | 180.0° |
| C4 | C8 | C14 | C13 | 54.3° | 48.3° |
| C8 | C4 | C6 | H6 | 179.9° | 180.0° |
| C4 | C8 | C14 | H14 | 125.7° | 131.6° |
| C5 | C10 | C7 | C17 | 179.9° | 179.9° |
| C5 | C10 | C7 | C13 | 179.9° | 179.9° |
| C5 | C10 | C17 | C19 | 175.1° | 179.9° |
| C10 | C5 | C2 | H2 | 179.9° | 179.9° |
| C5 | C10 | C17 | H171 | 66.0° | 60.8° |
| C5 | C10 | C17 | H172 | 56.1° | 60.7° |
| C6 | C11 | C12 | C9 | 0.0° | 0.2° |
| C6 | C11 | C12 | O28 | 179.9° | 179.9° |
| C6 | C11 | C12 | O27 | 180.0° | 179.6° |
| C6 | C11 | O28 | C20 | 170.5° | 162.8° |
| C11 | C6 | C4 | H4 | 179.9° | 179.8° |
| C10 | C7 | C13 | C14 | 173.1° | 180.0° |
| C10 | C7 | C13 | C19 | 5.2° | 0.1° |
| C7 | C10 | C17 | C19 | 5.0° | 0.1° |
| C10 | C7 | C3 | H3 | 179.9° | 179.9° |
| C7 | C10 | C5 | H5 | 179.9° | 180.0° |
| C7 | C10 | C17 | H171 | 114.0° | 119.3° |
| C7 | C10 | C17 | H172 | 124.0° | 119.2° |
| C7 | C13 | C14 | C8 | 3.7° | 11.5° |
| C13 | C7 | C10 | C17 | 0.0° | 0.0° |
| C7 | C13 | C14 | C19 | 178.1° | 180.0° |
| C7 | C13 | C19 | C17 | 8.2° | 0.1° |
| C7 | C13 | C19 | O29 | 128.2° | 119.0° |
| C13 | C7 | C3 | H3 | 0.0° | 0.0° |
| C7 | C13 | C14 | H14 | 176.3° | 168.6° |
| C7 | C13 | C19 | H19 | 110.1° | 119.0° |
| C8 | C9 | C12 | C15 | 179.7° | 180.0° |
| C8 | C9 | C12 | C11 | 0.4° | 0.1° |
| C8 | C9 | C12 | O27 | 179.6° | 179.7° |
| C9 | C8 | C14 | C13 | 127.0° | 131.7° |
| C8 | C9 | C15 | O23 | 131.8° | 90.0° |
| C8 | C9 | C15 | O25 | 49.0° | 90.0° |
| C9 | C8 | C4 | H4 | 179.5° | 179.7° |
| C9 | C8 | C14 | H14 | 53.0° | 48.4° |
| C14 | C8 | C9 | C12 | 179.2° | 180.0° |
| C14 | C8 | C9 | C15 | 1.1° | 0.0° |
| C8 | C14 | C13 | H14 | 180.0° | 179.9° |
| C8 | C14 | C13 | C19 | 178.2° | 168.5° |
| C14 | C8 | C4 | H4 | 0.8° | 0.3° |
| C9 | C12 | C11 | O27 | 180.0° | 179.8° |
| C9 | C12 | C11 | O28 | 179.9° | 179.6° |
| C12 | C9 | C15 | O23 | 47.9° | 90.1° |
| C12 | C9 | C15 | O25 | 131.3° | 90.0° |
| C9 | C12 | O27 | C18 | 152.1° | 162.8° |
| C15 | C9 | C12 | C11 | 179.9° | 179.9° |
| C15 | C9 | C12 | O27 | 0.1° | 0.3° |
| C9 | C15 | O23 | O25 | 179.1° | 179.9° |
| C9 | C15 | O23 | H23 | 179.1° | 180.0° |
| C10 | C17 | C19 | C13 | 7.8° | 0.1° |
| C10 | C17 | C19 | H171 | 119.0° | 119.3° |
| C10 | C17 | C19 | H172 | 119.0° | 119.2° |
| C10 | C17 | C19 | O29 | 126.7° | 119.0° |
| C17 | C10 | C5 | H5 | 0.1° | 0.1° |
| C10 | C17 | H171 | H172 | 122.9° | 121.6° |
| C10 | C17 | C19 | H19 | 110.7° | 118.9° |
| C11 | C12 | O27 | C18 | 28.0° | 17.4° |
| C12 | C11 | O28 | C20 | 9.5° | 17.4° |
| C12 | C11 | C6 | H6 | 179.8° | 179.9° |
| O28 | C11 | C12 | O27 | 0.1° | 0.6° |
| C11 | O28 | C20 | C18 | 44.8° | 46.2° |
| C11 | O28 | C20 | C22 | 163.1° | 165.9° |
| O28 | C11 | C6 | H6 | 0.1° | 0.3° |
| C11 | O28 | C20 | H20 | 76.7° | 73.5° |
| C12 | O27 | C18 | C20 | 62.9° | 46.3° |
| C12 | O27 | C18 | H181 | 56.6° | 73.4° |
| C12 | O27 | C18 | H182 | 177.6° | 165.9° |
| C14 | C13 | C19 | C17 | 170.2° | 179.9° |
| C14 | C13 | C19 | O29 | 50.2° | 61.1° |
| C14 | C13 | C19 | H19 | 71.5° | 61.0° |
| C13 | C19 | C17 | O29 | 118.9° | 118.9° |
| C13 | C19 | C17 | H19 | 118.5° | 119.0° |
| C13 | C19 | O29 | H19 | 121.1° | 122.0° |
| C19 | C13 | C14 | H14 | 1.8° | 11.4° |
| C13 | C19 | C17 | H171 | 111.2° | 119.2° |
| C13 | C19 | C17 | H172 | 126.8° | 119.3° |
| C13 | C19 | O29 | H29 | 180.0° | 180.0° |
| O25 | C15 | O23 | H23 | 0.0° | 0.1° |
| C21 | C16 | O24 | O26 | 179.2° | 179.9° |
| C16 | C21 | C22 | C20 | 167.4° | 180.0° |
| C16 | C21 | C22 | H211 | 118.5° | 120.0° |
| C16 | C21 | C22 | H212 | 118.5° | 120.1° |
| C16 | C21 | H211 | H212 | 124.2° | 120.1° |
| C21 | C16 | O26 | H26 | 179.2° | 180.0° |
| C16 | C21 | C22 | H221 | 72.9° | 60.0° |
| C16 | C21 | C22 | H222 | 47.6° | 60.0° |
| O24 | C16 | C21 | C22 | 47.1° | 0.1° |
| O24 | C16 | C21 | H211 | 71.4° | 120.0° |
| O24 | C16 | C21 | H212 | 165.7° | 119.9° |
| O24 | C16 | O26 | H26 | 0.0° | 0.0° |
| O26 | C16 | C21 | C22 | 133.5° | 180.0° |
| O26 | C16 | C21 | H211 | 108.0° | 60.0° |
| O26 | C16 | C21 | H212 | 15.0° | 60.0° |
| C17 | C19 | O29 | H19 | 121.7° | 122.1° |
| C19 | C17 | H171 | H172 | 122.9° | 121.5° |
| C17 | C19 | O29 | H29 | 62.8° | 64.1° |
| C20 | C18 | O27 | H181 | 119.5° | 119.7° |
| C20 | C18 | O27 | H182 | 119.5° | 119.6° |
| C18 | C20 | C22 | O28 | 117.3° | 118.8° |
| C18 | C20 | C22 | H20 | 121.5° | 120.6° |
| C18 | C20 | O28 | H20 | 121.5° | 119.7° |
| C18 | C20 | C22 | C21 | 97.0° | 175.0° |
| C20 | C18 | H181 | H182 | 121.4° | 120.6° |
| C18 | C20 | C22 | H221 | 22.7° | 55.0° |
| C18 | C20 | C22 | H222 | 143.2° | 64.9° |
| O27 | C18 | C20 | C22 | 166.1° | 179.3° |
| O27 | C18 | C20 | O28 | 77.7° | 59.7° |
| O27 | C18 | H181 | H182 | 121.4° | 120.7° |
| O27 | C18 | C20 | H20 | 44.6° | 60.0° |
| O29 | C19 | C17 | H171 | 7.7° | 0.3° |
| O29 | C19 | C17 | H172 | 114.3° | 121.8° |
| C22 | C20 | O28 | H20 | 120.2° | 120.6° |
| C20 | C22 | C21 | H221 | 119.7° | 120.0° |
| C20 | C22 | C21 | H222 | 119.7° | 120.0° |
| C20 | C22 | C21 | H211 | 74.2° | 60.0° |
| C20 | C22 | C21 | H212 | 48.8° | 60.0° |
| C22 | C20 | C18 | H181 | 74.4° | 59.6° |
| C22 | C20 | C18 | H182 | 46.5° | 61.0° |
| C20 | C22 | H221 | H222 | 120.8° | 120.0° |
| O28 | C20 | C22 | C21 | 145.7° | 66.2° |
| O28 | C20 | C18 | H181 | 41.8° | 60.1° |
| O28 | C20 | C18 | H182 | 162.8° | 179.3° |
| O28 | C20 | C22 | H221 | 94.6° | 173.8° |
| O28 | C20 | C22 | H222 | 25.9° | 53.8° |
| C22 | C21 | H211 | H212 | 124.3° | 119.9° |
| C21 | C22 | H221 | H222 | 120.8° | 120.0° |
| C21 | C22 | C20 | H20 | 24.5° | 54.4° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C3 | H3 | 0.1° | 0.3° |
| H2 | C2 | C5 | H5 | 0.1° | 0.1° |
| H4 | C4 | C6 | H6 | 0.1° | 0.3° |
| H171 | C17 | C19 | H19 | 130.3° | 121.8° |
| H172 | C17 | C19 | H19 | 8.2° | 0.3° |
| H19 | C19 | O29 | H29 | 58.9° | 58.0° |
| H211 | C21 | C22 | H221 | 45.6° | 60.0° |
| H211 | C21 | C22 | H222 | 166.1° | 180.0° |
| H212 | C21 | C22 | H221 | 168.6° | 180.0° |
| H212 | C21 | C22 | H222 | 70.9° | 60.1° |
| H181 | C18 | C20 | H20 | 164.1° | 179.8° |
| H182 | C18 | C20 | H20 | 74.9° | 59.6° |
| H221 | C22 | C20 | H20 | 144.2° | 65.6° |
| H222 | C22 | C20 | H20 | 95.2° | 174.4° |
