E2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.30Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.51Å | Aromatic |
| O9 | C10 | sing | 1.36Å | 1.40Å | |
| O9 | C8 | sing | 1.36Å | 1.43Å | |
| C7 | N6 | doub | 1.32Å | 1.27Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.50Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.49Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.31Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.49Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.30Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.27Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.75Å | |
| C11 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | N2 | sing | 1.41Å | 1.46Å | |
| C3 | N2 | sing | 1.40Å | 1.45Å | |
| C3 | C4 | sing | 1.39Å | 1.49Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.31Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C19 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | N23 | sing | 1.47Å | 1.45Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H19 | sing | 1.01Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C10 | 120.1° | 120.0° |
| C15 | C14 | C13 | 117.6° | 120.3° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C15 | C14 | H23 | 121.2° | 119.9° |
| C15 | C10 | O9 | 116.8° | 119.9° |
| C15 | C10 | C11 | 122.0° | 119.6° |
| C10 | C15 | H4 | 119.9° | 119.9° |
| C10 | O9 | C8 | 115.4° | 119.6° |
| O9 | C10 | C11 | 121.2° | 120.6° |
| O9 | C8 | C7 | 109.9° | 120.8° |
| O9 | C8 | C3 | 126.1° | 120.4° |
| N6 | C7 | C8 | 117.3° | 120.5° |
| C7 | N6 | C5 | 120.8° | 122.3° |
| N6 | C7 | H3 | 121.3° | 119.8° |
| C7 | C8 | C3 | 123.9° | 118.8° |
| C8 | C7 | H3 | 121.3° | 119.8° |
| C14 | C13 | C12 | 122.9° | 120.0° |
| C14 | C13 | CL1 | 122.3° | 120.0° |
| C13 | C14 | H23 | 121.2° | 119.8° |
| C10 | C11 | C12 | 116.7° | 120.3° |
| C10 | C11 | N2 | 123.8° | 119.3° |
| N6 | C5 | C4 | 121.5° | 120.8° |
| N6 | C5 | H2 | 119.2° | 119.6° |
| C8 | C3 | N2 | 118.6° | 119.5° |
| C8 | C3 | C4 | 117.4° | 119.0° |
| C12 | C13 | CL1 | 114.8° | 120.0° |
| C13 | C12 | C11 | 120.7° | 119.8° |
| C13 | C12 | H20 | 119.7° | 120.1° |
| C12 | C11 | N2 | 119.6° | 120.4° |
| C11 | C12 | H20 | 119.6° | 120.1° |
| C11 | N2 | C3 | 114.8° | 117.7° |
| C11 | N2 | C1 | 114.6° | 121.2° |
| N2 | C3 | C4 | 124.0° | 121.5° |
| C3 | N2 | C1 | 130.6° | 121.1° |
| C3 | C4 | C5 | 119.0° | 118.7° |
| C3 | C4 | H1 | 120.5° | 120.6° |
| C5 | C4 | H1 | 120.5° | 120.7° |
| C4 | C5 | H2 | 119.3° | 119.6° |
| N2 | C1 | C17 | 122.4° | 109.4° |
| N2 | C1 | H16 | 106.2° | 109.4° |
| N2 | C1 | H17 | 106.2° | 109.5° |
| C1 | C17 | C18 | 111.5° | 109.5° |
| C1 | C17 | H5 | 109.0° | 109.4° |
| C1 | C17 | H6 | 109.0° | 109.5° |
| C17 | C1 | H16 | 106.1° | 109.5° |
| C17 | C1 | H17 | 106.1° | 109.5° |
| C17 | C18 | C21 | 112.0° | 109.5° |
| C18 | C17 | H5 | 109.0° | 109.5° |
| C18 | C17 | H6 | 109.0° | 109.5° |
| C17 | C18 | H14 | 108.8° | 109.5° |
| C17 | C18 | H15 | 108.8° | 109.5° |
| C18 | C21 | C20 | 109.0° | 109.5° |
| C18 | C21 | C22 | 107.5° | 109.5° |
| C18 | C21 | H9 | 107.8° | 109.5° |
| C21 | C18 | H14 | 108.9° | 109.5° |
| C21 | C18 | H15 | 108.8° | 109.5° |
| C21 | C20 | C19 | 114.1° | 109.2° |
| C20 | C21 | C22 | 117.2° | 109.3° |
| C21 | C20 | H7 | 108.3° | 109.5° |
| C21 | C20 | H8 | 108.3° | 109.6° |
| C20 | C21 | H9 | 107.5° | 109.4° |
| C20 | C19 | C24 | 106.4° | 109.3° |
| C19 | C20 | H7 | 108.3° | 109.4° |
| C19 | C20 | H8 | 108.3° | 109.5° |
| C20 | C19 | H21 | 110.2° | 109.5° |
| C20 | C19 | H22 | 110.2° | 109.4° |
| C21 | C22 | N23 | 112.8° | 109.5° |
| C22 | C21 | H9 | 107.5° | 109.5° |
| C21 | C22 | H10 | 108.6° | 109.5° |
| C21 | C22 | H11 | 108.7° | 109.4° |
| C19 | C24 | N23 | 111.7° | 109.5° |
| C19 | C24 | H12 | 108.9° | 109.4° |
| C19 | C24 | H13 | 108.9° | 109.5° |
| C24 | C19 | H21 | 110.2° | 109.5° |
| C24 | C19 | H22 | 110.2° | 109.5° |
| C22 | N23 | C24 | 111.3° | 111.2° |
| N23 | C22 | H10 | 108.7° | 109.5° |
| N23 | C22 | H11 | 108.6° | 109.4° |
| C22 | N23 | H19 | 109.0° | 111.0° |
| N23 | C24 | H12 | 108.9° | 109.5° |
| N23 | C24 | H13 | 108.9° | 109.5° |
| C24 | N23 | H19 | 109.0° | 111.0° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.6° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C10 | H4 | 180.0° | 180.0° |
| C14 | C15 | C10 | O9 | 179.5° | 179.7° |
| C15 | C14 | C13 | H23 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.1° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | CL1 | 180.0° | 179.9° |
| C15 | C10 | O9 | C11 | 180.0° | 179.8° |
| C15 | C10 | O9 | C8 | 178.6° | 165.8° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | C12 | 0.9° | 0.2° |
| C15 | C10 | C11 | N2 | 179.7° | 179.8° |
| C10 | C15 | C14 | H23 | 180.0° | 180.0° |
| C10 | O9 | C8 | C7 | 179.2° | 165.7° |
| C10 | O9 | C8 | C3 | 1.1° | 14.2° |
| O9 | C10 | C11 | C12 | 179.1° | 179.7° |
| O9 | C10 | C11 | N2 | 0.4° | 0.4° |
| O9 | C10 | C15 | H4 | 0.5° | 0.3° |
| O9 | C8 | C7 | N6 | 179.9° | 179.8° |
| O9 | C8 | C7 | C3 | 179.7° | 179.9° |
| C8 | O9 | C10 | C11 | 1.4° | 14.3° |
| O9 | C8 | C3 | N2 | 0.2° | 0.1° |
| O9 | C8 | C3 | C4 | 179.9° | 179.9° |
| O9 | C8 | C7 | H3 | 0.1° | 0.1° |
| N6 | C7 | C8 | H3 | 180.0° | 179.7° |
| N6 | C7 | C8 | C3 | 0.2° | 0.3° |
| C7 | N6 | C5 | C4 | 0.9° | 0.1° |
| C7 | N6 | C5 | H2 | 179.2° | 180.0° |
| C8 | C7 | N6 | C5 | 0.3° | 0.3° |
| C7 | C8 | C3 | N2 | 179.4° | 179.8° |
| C7 | C8 | C3 | C4 | 0.5° | 0.1° |
| C14 | C13 | C12 | CL1 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H20 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C10 | C11 | C12 | N2 | 179.5° | 180.0° |
| C10 | C11 | N2 | C3 | 1.0° | 13.4° |
| C10 | C11 | N2 | C1 | 179.4° | 166.7° |
| C11 | C10 | C15 | H4 | 179.5° | 179.9° |
| C10 | C11 | C12 | H20 | 179.2° | 179.9° |
| N6 | C5 | C4 | C3 | 1.1° | 0.2° |
| N6 | C5 | C4 | H2 | 180.0° | 179.9° |
| N6 | C5 | C4 | H1 | 178.8° | 179.9° |
| C5 | N6 | C7 | H3 | 179.7° | 180.0° |
| C8 | C3 | N2 | C11 | 1.2° | 13.5° |
| C8 | C3 | N2 | C4 | 179.9° | 179.8° |
| C8 | C3 | C4 | C5 | 1.0° | 0.2° |
| C8 | C3 | N2 | C1 | 179.4° | 166.5° |
| C8 | C3 | C4 | H1 | 179.0° | 179.9° |
| C3 | C8 | C7 | H3 | 179.8° | 180.0° |
| C13 | C12 | C11 | H20 | 180.0° | 180.0° |
| C13 | C12 | C11 | N2 | 179.7° | 179.9° |
| C12 | C13 | C14 | H23 | 180.0° | 179.9° |
| CL1 | C13 | C12 | C11 | 179.6° | 180.0° |
| CL1 | C13 | C12 | H20 | 0.4° | 0.0° |
| CL1 | C13 | C14 | H23 | 0.0° | 0.0° |
| C12 | C11 | N2 | C3 | 179.6° | 166.6° |
| C12 | C11 | N2 | C1 | 1.1° | 13.4° |
| C11 | N2 | C3 | C1 | 178.1° | 180.0° |
| C11 | N2 | C3 | C4 | 178.9° | 166.3° |
| C11 | N2 | C1 | C17 | 169.1° | 90.0° |
| C11 | N2 | C1 | H16 | 47.3° | 30.0° |
| C11 | N2 | C1 | H17 | 69.1° | 150.0° |
| N2 | C11 | C12 | H20 | 0.3° | 0.2° |
| N2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C3 | N2 | C1 | C17 | 12.7° | 90.1° |
| N2 | C3 | C4 | H1 | 1.1° | 0.3° |
| C3 | N2 | C1 | H16 | 134.5° | 150.0° |
| C3 | N2 | C1 | H17 | 109.1° | 29.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | N2 | C1 | 0.8° | 13.6° |
| C3 | C4 | C5 | H2 | 178.9° | 179.7° |
| N2 | C1 | C17 | H16 | 121.8° | 119.9° |
| N2 | C1 | C17 | H17 | 121.8° | 120.0° |
| N2 | C1 | C17 | C18 | 158.9° | 180.0° |
| N2 | C1 | C17 | H5 | 80.8° | 60.0° |
| N2 | C1 | C17 | H6 | 38.6° | 60.0° |
| N2 | C1 | H16 | H17 | 114.2° | 120.1° |
| C1 | C17 | C18 | H5 | 120.3° | 119.9° |
| C1 | C17 | C18 | H6 | 120.3° | 120.0° |
| C1 | C17 | C18 | C21 | 75.5° | 180.0° |
| C1 | C17 | H5 | H6 | 119.1° | 120.0° |
| C1 | C17 | C18 | H14 | 164.1° | 59.9° |
| C1 | C17 | C18 | H15 | 44.8° | 60.0° |
| C17 | C1 | H16 | H17 | 114.1° | 120.0° |
| C17 | C18 | C21 | H14 | 120.4° | 120.0° |
| C17 | C18 | C21 | H15 | 120.4° | 120.0° |
| C17 | C18 | C21 | C20 | 113.8° | 175.0° |
| C17 | C18 | C21 | C22 | 118.2° | 65.2° |
| C18 | C17 | H5 | H6 | 119.1° | 120.0° |
| C17 | C18 | C21 | H9 | 2.6° | 55.0° |
| C17 | C18 | H14 | H15 | 118.8° | 120.0° |
| C18 | C17 | C1 | H16 | 37.1° | 60.1° |
| C18 | C17 | C1 | H17 | 79.3° | 60.0° |
| C18 | C21 | C20 | C22 | 122.3° | 120.0° |
| C18 | C21 | C20 | H9 | 116.6° | 120.1° |
| C18 | C21 | C20 | C19 | 155.0° | 177.6° |
| C18 | C21 | C22 | H9 | 115.8° | 120.2° |
| C18 | C21 | C22 | N23 | 155.1° | 179.1° |
| C21 | C18 | C17 | H5 | 44.8° | 60.0° |
| C21 | C18 | C17 | H6 | 164.2° | 60.0° |
| C18 | C21 | C20 | H7 | 34.3° | 57.7° |
| C18 | C21 | C20 | H8 | 84.3° | 62.5° |
| C18 | C21 | C22 | H10 | 84.4° | 60.8° |
| C18 | C21 | C22 | H11 | 34.6° | 59.1° |
| C21 | C18 | H14 | H15 | 118.8° | 120.1° |
| C21 | C20 | C19 | H7 | 120.7° | 119.9° |
| C21 | C20 | C19 | H8 | 120.7° | 120.0° |
| C20 | C21 | C22 | H9 | 121.1° | 119.9° |
| C21 | C20 | C19 | C24 | 46.6° | 57.6° |
| C20 | C21 | C22 | N23 | 32.1° | 59.1° |
| C21 | C20 | H7 | H8 | 117.9° | 120.2° |
| C20 | C21 | C22 | H10 | 152.6° | 179.2° |
| C20 | C21 | C22 | H11 | 88.4° | 60.8° |
| C20 | C21 | C18 | H14 | 125.8° | 65.1° |
| C20 | C21 | C18 | H15 | 6.6° | 55.0° |
| C21 | C20 | C19 | H21 | 166.1° | 177.6° |
| C21 | C20 | C19 | H22 | 72.9° | 62.3° |
| C19 | C20 | C21 | C22 | 32.7° | 57.6° |
| C20 | C19 | C24 | H21 | 119.5° | 120.0° |
| C20 | C19 | C24 | H22 | 119.5° | 119.9° |
| C20 | C19 | C24 | N23 | 66.0° | 59.2° |
| C19 | C20 | H7 | H8 | 117.9° | 120.1° |
| C19 | C20 | C21 | H9 | 88.4° | 62.4° |
| C20 | C19 | C24 | H12 | 54.4° | 179.2° |
| C20 | C19 | C24 | H13 | 173.7° | 60.9° |
| C20 | C19 | H21 | H22 | 121.4° | 120.0° |
| C21 | C22 | N23 | H10 | 120.5° | 120.0° |
| C21 | C22 | N23 | H11 | 120.5° | 120.0° |
| C21 | C22 | N23 | C24 | 48.5° | 61.7° |
| C22 | C21 | C20 | H7 | 88.0° | 62.2° |
| C22 | C21 | C20 | H8 | 153.4° | 177.5° |
| C21 | C22 | H10 | H11 | 118.5° | 120.0° |
| C22 | C21 | C18 | H14 | 2.1° | 54.8° |
| C22 | C21 | C18 | H15 | 121.4° | 174.8° |
| C21 | C22 | N23 | H19 | 71.7° | 62.4° |
| C19 | C24 | N23 | C22 | 69.0° | 61.7° |
| C19 | C24 | N23 | H12 | 120.4° | 120.0° |
| C19 | C24 | N23 | H13 | 120.3° | 120.0° |
| C24 | C19 | C20 | H7 | 74.1° | 62.3° |
| C24 | C19 | C20 | H8 | 167.3° | 177.6° |
| C19 | C24 | H12 | H13 | 119.0° | 120.0° |
| C19 | C24 | N23 | H19 | 51.3° | 62.4° |
| C24 | C19 | H21 | H22 | 121.4° | 120.1° |
| C22 | N23 | C24 | H19 | 120.3° | 124.1° |
| N23 | C22 | C21 | H9 | 89.1° | 60.8° |
| N23 | C22 | H10 | H11 | 118.5° | 119.9° |
| C22 | N23 | C24 | H12 | 51.4° | 178.3° |
| C22 | N23 | C24 | H13 | 170.7° | 58.3° |
| C24 | N23 | C22 | H10 | 169.0° | 178.2° |
| C24 | N23 | C22 | H11 | 72.0° | 58.2° |
| N23 | C24 | H12 | H13 | 118.9° | 120.0° |
| N23 | C24 | C19 | H21 | 174.5° | 179.1° |
| N23 | C24 | C19 | H22 | 53.5° | 60.7° |
| H1 | C4 | C5 | H2 | 1.2° | 0.0° |
| H4 | C15 | C14 | H23 | 0.0° | 0.0° |
| H5 | C17 | C18 | H14 | 75.6° | 60.0° |
| H5 | C17 | C18 | H15 | 165.2° | 179.9° |
| H5 | C17 | C1 | H16 | 157.4° | 180.0° |
| H5 | C17 | C1 | H17 | 41.0° | 60.0° |
| H6 | C17 | C18 | H14 | 43.8° | 179.9° |
| H6 | C17 | C18 | H15 | 75.5° | 60.0° |
| H6 | C17 | C1 | H16 | 83.2° | 59.9° |
| H6 | C17 | C1 | H17 | 160.4° | 180.0° |
| H7 | C20 | C21 | H9 | 150.9° | 177.8° |
| H7 | C20 | C19 | H21 | 45.4° | 57.7° |
| H7 | C20 | C19 | H22 | 166.4° | 177.8° |
| H8 | C20 | C21 | H9 | 32.3° | 57.6° |
| H8 | C20 | C19 | H21 | 73.2° | 62.4° |
| H8 | C20 | C19 | H22 | 47.8° | 57.7° |
| H9 | C21 | C22 | H10 | 31.5° | 59.3° |
| H9 | C21 | C22 | H11 | 150.4° | 179.3° |
| H9 | C21 | C18 | H14 | 117.7° | 175.0° |
| H9 | C21 | C18 | H15 | 123.0° | 65.0° |
| H10 | C22 | N23 | H19 | 48.8° | 57.6° |
| H11 | C22 | N23 | H19 | 167.7° | 177.6° |
| H12 | C24 | N23 | H19 | 171.7° | 57.6° |
| H12 | C24 | C19 | H21 | 65.1° | 60.9° |
| H12 | C24 | C19 | H22 | 173.9° | 59.3° |
| H13 | C24 | N23 | H19 | 69.0° | 177.6° |
| H13 | C24 | C19 | H21 | 54.2° | 59.1° |
| H13 | C24 | C19 | H22 | 66.8° | 179.3° |
