E78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C6 | sing | 1.51Å | 1.49Å | |
| O24 | C10 | doub | 1.22Å | 1.22Å | |
| C6 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.50Å | |
| C10 | C4 | sing | 1.47Å | 1.46Å | |
| C10 | N22 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C20 | N22 | sing | 1.46Å | 1.45Å | |
| C20 | C15 | sing | 1.53Å | 1.49Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| N22 | C12 | sing | 1.47Å | 1.45Å | |
| O25 | C11 | doub | 1.21Å | 1.22Å | |
| C5 | C12 | sing | 1.51Å | 1.48Å | |
| C5 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.45Å | |
| S26 | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| S26 | C9 | sing | 1.71Å | 1.72Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.49Å | |
| C11 | N23 | sing | 1.35Å | 1.37Å | |
| C9 | N23 | sing | 1.39Å | 1.38Å | |
| C9 | N21 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | N21 | sing | 1.31Å | 1.37Å | Aromatic |
| C8 | C17 | sing | 1.51Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C6 | C2 | 120.2° | 120.0° |
| C16 | C6 | C4 | 123.4° | 120.0° |
| C6 | C16 | H10 | 109.5° | 109.5° |
| C6 | C16 | H11 | 109.5° | 109.5° |
| C6 | C16 | H12 | 109.5° | 109.5° |
| O24 | C10 | C4 | 124.6° | 124.8° |
| O24 | C10 | N22 | 130.2° | 124.8° |
| C2 | C6 | C4 | 116.4° | 120.0° |
| C6 | C2 | C3 | 122.2° | 120.1° |
| C6 | C2 | H2 | 118.9° | 119.9° |
| C6 | C4 | C10 | 129.1° | 132.2° |
| C6 | C4 | C5 | 122.5° | 119.6° |
| C14 | C13 | C15 | 60.1° | 60.0° |
| C13 | C14 | C15 | 60.1° | 60.0° |
| C14 | C13 | H5 | 120.0° | 117.5° |
| C14 | C13 | H6 | 120.0° | 117.5° |
| C13 | C14 | H7 | 120.0° | 117.5° |
| C13 | C14 | H8 | 120.0° | 117.5° |
| C13 | C15 | C14 | 59.8° | 60.0° |
| C13 | C15 | C20 | 117.0° | 117.5° |
| C15 | C13 | H5 | 120.0° | 117.5° |
| C15 | C13 | H6 | 120.0° | 117.5° |
| C13 | C15 | H9 | 116.1° | 117.5° |
| C4 | C10 | N22 | 105.2° | 110.4° |
| C10 | C4 | C5 | 108.4° | 108.3° |
| C10 | N22 | C20 | 122.1° | 125.6° |
| C10 | N22 | C12 | 114.2° | 108.8° |
| C2 | C3 | C1 | 119.7° | 119.9° |
| C2 | C3 | C7 | 120.2° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C4 | C5 | C12 | 111.8° | 106.4° |
| C4 | C5 | C1 | 120.6° | 120.5° |
| C14 | C15 | C20 | 119.7° | 117.4° |
| C15 | C14 | H7 | 120.0° | 117.5° |
| C15 | C14 | H8 | 120.0° | 117.5° |
| C14 | C15 | H9 | 116.1° | 117.5° |
| N22 | C20 | C15 | 111.4° | 109.5° |
| N22 | C20 | C19 | 110.6° | 109.5° |
| C20 | N22 | C12 | 122.8° | 125.6° |
| N22 | C20 | H16 | 108.0° | 109.5° |
| C15 | C20 | C19 | 111.9° | 109.5° |
| C20 | C15 | H9 | 116.3° | 115.6° |
| C15 | C20 | H16 | 107.5° | 109.4° |
| C20 | C19 | H13 | 109.5° | 109.5° |
| C20 | C19 | H14 | 109.5° | 109.5° |
| C20 | C19 | H15 | 109.5° | 109.5° |
| C19 | C20 | H16 | 107.2° | 109.5° |
| N22 | C12 | C5 | 100.4° | 106.2° |
| N22 | C12 | H3 | 111.7° | 110.1° |
| N22 | C12 | H4 | 111.7° | 110.2° |
| O25 | C11 | C18 | 121.8° | 119.9° |
| O25 | C11 | N23 | 127.5° | 120.0° |
| C12 | C5 | C1 | 127.6° | 133.1° |
| C5 | C12 | H3 | 111.7° | 110.1° |
| C5 | C12 | H4 | 111.7° | 110.1° |
| C5 | C1 | C3 | 118.6° | 119.8° |
| C5 | C1 | H1 | 120.7° | 120.1° |
| C1 | C3 | C7 | 120.1° | 120.1° |
| C3 | C1 | H1 | 120.7° | 120.1° |
| C3 | C7 | S26 | 121.1° | 126.1° |
| C3 | C7 | C8 | 130.0° | 126.0° |
| C7 | S26 | C9 | 89.9° | 90.4° |
| S26 | C7 | C8 | 108.8° | 107.9° |
| S26 | C9 | N23 | 120.9° | 124.8° |
| S26 | C9 | N21 | 115.1° | 110.3° |
| C7 | C8 | N21 | 115.9° | 114.3° |
| C7 | C8 | C17 | 127.3° | 122.9° |
| C18 | C11 | N23 | 110.7° | 120.0° |
| C11 | C18 | H21 | 109.5° | 109.5° |
| C11 | C18 | H22 | 109.5° | 109.5° |
| C11 | C18 | H23 | 109.4° | 109.5° |
| C11 | N23 | C9 | 123.1° | 120.0° |
| C11 | N23 | H17 | 118.5° | 120.0° |
| N23 | C9 | N21 | 124.0° | 124.8° |
| C9 | N23 | H17 | 118.5° | 120.0° |
| C9 | N21 | C8 | 110.2° | 117.1° |
| N21 | C8 | C17 | 116.8° | 122.8° |
| C8 | C17 | H18 | 109.5° | 109.5° |
| C8 | C17 | H19 | 109.5° | 109.5° |
| C8 | C17 | H20 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 110.1° |
| H5 | C13 | H6 | 109.5° | 115.5° |
| H7 | C14 | H8 | 109.5° | 115.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H12 | 109.4° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H18 | C17 | H20 | 109.4° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H21 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C6 | C2 | C4 | 179.5° | 179.7° |
| C16 | C6 | C4 | C10 | 0.0° | 0.1° |
| C16 | C6 | C2 | C3 | 179.8° | 179.9° |
| C16 | C6 | C4 | C5 | 179.7° | 180.0° |
| C16 | C6 | C2 | H2 | 0.2° | 0.0° |
| C6 | C16 | H10 | H11 | 120.0° | 120.0° |
| C6 | C16 | H10 | H12 | 120.0° | 120.0° |
| C6 | C16 | H11 | H12 | 120.0° | 120.0° |
| O24 | C10 | C4 | C6 | 1.9° | 0.0° |
| O24 | C10 | C4 | N22 | 178.5° | 180.0° |
| O24 | C10 | C4 | C5 | 177.9° | 180.0° |
| O24 | C10 | N22 | C20 | 8.2° | 0.1° |
| O24 | C10 | N22 | C12 | 177.4° | 180.0° |
| C2 | C6 | C4 | C10 | 179.5° | 179.7° |
| C6 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C6 | C4 | C5 | 0.2° | 0.3° |
| C6 | C2 | C3 | C1 | 0.1° | 0.1° |
| C6 | C2 | C3 | C7 | 178.3° | 179.9° |
| C2 | C6 | C16 | H10 | 90.2° | 90.0° |
| C2 | C6 | C16 | H11 | 149.8° | 150.0° |
| C2 | C6 | C16 | H12 | 29.7° | 30.0° |
| C6 | C4 | C10 | C5 | 179.8° | 180.0° |
| C6 | C4 | C10 | N22 | 179.6° | 180.0° |
| C4 | C6 | C2 | C3 | 0.3° | 0.3° |
| C6 | C4 | C5 | C12 | 179.9° | 180.0° |
| C6 | C4 | C5 | C1 | 0.0° | 0.1° |
| C4 | C6 | C2 | H2 | 179.7° | 179.7° |
| C4 | C6 | C16 | H10 | 90.3° | 89.7° |
| C4 | C6 | C16 | H11 | 29.7° | 30.3° |
| C4 | C6 | C16 | H12 | 149.8° | 150.3° |
| C14 | C13 | C15 | H5 | 109.5° | 107.5° |
| C14 | C13 | C15 | H6 | 109.5° | 107.5° |
| C13 | C14 | C15 | H7 | 109.5° | 107.4° |
| C13 | C14 | C15 | H8 | 109.5° | 107.5° |
| C13 | C14 | C15 | C20 | 105.9° | 107.5° |
| C14 | C13 | H5 | H6 | 144.7° | 145.7° |
| C13 | C14 | H7 | H8 | 144.7° | 145.7° |
| C14 | C13 | C15 | H9 | 106.3° | 107.5° |
| C13 | C15 | C20 | N22 | 92.4° | 180.0° |
| C13 | C15 | C20 | H9 | 143.4° | 145.7° |
| C13 | C15 | C20 | C19 | 143.2° | 60.0° |
| C15 | C13 | H5 | H6 | 144.7° | 145.7° |
| C13 | C15 | C20 | H16 | 25.8° | 60.0° |
| C4 | C10 | N22 | C20 | 170.2° | 179.9° |
| C4 | C10 | N22 | C12 | 1.0° | 0.0° |
| C10 | C4 | C5 | C12 | 0.1° | 0.0° |
| C10 | C4 | C5 | C1 | 179.8° | 180.0° |
| N22 | C10 | C4 | C5 | 0.7° | 0.0° |
| C10 | N22 | C20 | C12 | 168.2° | 179.9° |
| C10 | N22 | C20 | C15 | 109.8° | 60.1° |
| C10 | N22 | C20 | C19 | 125.1° | 59.9° |
| C10 | N22 | C12 | C5 | 1.0° | 0.0° |
| C10 | N22 | C12 | H3 | 117.6° | 119.2° |
| C10 | N22 | C12 | H4 | 119.5° | 119.2° |
| C10 | N22 | C20 | H16 | 8.1° | 180.0° |
| C2 | C3 | C1 | C5 | 0.1° | 0.3° |
| C2 | C3 | C1 | C7 | 178.2° | 180.0° |
| C2 | C3 | C7 | S26 | 27.4° | 47.9° |
| C2 | C3 | C7 | C8 | 151.2° | 132.4° |
| C2 | C3 | C1 | H1 | 179.9° | 180.0° |
| C4 | C5 | C12 | N22 | 0.5° | 0.0° |
| C4 | C5 | C12 | C1 | 179.9° | 179.9° |
| C4 | C5 | C1 | C3 | 0.2° | 0.3° |
| C4 | C5 | C1 | H1 | 179.8° | 179.9° |
| C4 | C5 | C12 | H3 | 118.1° | 119.2° |
| C4 | C5 | C12 | H4 | 119.0° | 119.2° |
| C14 | C15 | C20 | N22 | 161.3° | 111.4° |
| C14 | C15 | C20 | H9 | 147.7° | 145.7° |
| C14 | C15 | C20 | C19 | 74.3° | 8.6° |
| C15 | C14 | H7 | H8 | 144.7° | 145.7° |
| C14 | C15 | C20 | H16 | 43.2° | 128.6° |
| N22 | C20 | C15 | C19 | 124.4° | 120.1° |
| N22 | C20 | C15 | H16 | 118.2° | 119.9° |
| N22 | C20 | C19 | H16 | 117.5° | 120.0° |
| C20 | N22 | C12 | C5 | 170.0° | 180.0° |
| C20 | N22 | C12 | H3 | 51.5° | 60.8° |
| C20 | N22 | C12 | H4 | 71.5° | 60.7° |
| N22 | C20 | C15 | H9 | 51.0° | 34.3° |
| N22 | C20 | C19 | H13 | 180.0° | 60.0° |
| N22 | C20 | C19 | H14 | 60.0° | 60.0° |
| N22 | C20 | C19 | H15 | 60.0° | 180.0° |
| C15 | C20 | C19 | H16 | 117.6° | 120.0° |
| C15 | C20 | N22 | C12 | 58.4° | 120.0° |
| C20 | C15 | C13 | H5 | 0.7° | 0.1° |
| C20 | C15 | C13 | H6 | 140.3° | 145.1° |
| C20 | C15 | C14 | H7 | 144.6° | 145.0° |
| C20 | C15 | C14 | H8 | 3.6° | 0.0° |
| C15 | C20 | C19 | H13 | 55.1° | 180.0° |
| C15 | C20 | C19 | H14 | 175.2° | 60.0° |
| C15 | C20 | C19 | H15 | 64.9° | 60.0° |
| C19 | C20 | N22 | C12 | 66.7° | 120.0° |
| C19 | C20 | C15 | H9 | 73.4° | 154.3° |
| C20 | C19 | H13 | H14 | 120.0° | 120.0° |
| C20 | C19 | H13 | H15 | 120.0° | 120.0° |
| C20 | C19 | H14 | H15 | 120.0° | 120.1° |
| N22 | C12 | C5 | H3 | 118.5° | 119.2° |
| N22 | C12 | C5 | H4 | 118.5° | 119.2° |
| N22 | C12 | C5 | C1 | 179.6° | 180.0° |
| N22 | C12 | H3 | H4 | 124.3° | 121.6° |
| C12 | N22 | C20 | H16 | 176.3° | 0.0° |
| O25 | C11 | C18 | N23 | 179.5° | 180.0° |
| O25 | C11 | N23 | C9 | 6.1° | 0.0° |
| O25 | C11 | N23 | H17 | 173.9° | 180.0° |
| O25 | C11 | C18 | H21 | 0.0° | 89.9° |
| O25 | C11 | C18 | H22 | 120.0° | 30.0° |
| O25 | C11 | C18 | H23 | 120.0° | 150.0° |
| C12 | C5 | C1 | C3 | 179.7° | 179.8° |
| C12 | C5 | C1 | H1 | 0.3° | 0.0° |
| C5 | C12 | H3 | H4 | 124.2° | 121.6° |
| C5 | C1 | C3 | H1 | 180.0° | 179.7° |
| C5 | C1 | C3 | C7 | 178.1° | 179.7° |
| C1 | C5 | C12 | H3 | 61.8° | 60.8° |
| C1 | C5 | C12 | H4 | 61.1° | 60.7° |
| C1 | C3 | C7 | S26 | 154.4° | 132.1° |
| C1 | C3 | C7 | C8 | 27.0° | 47.6° |
| C1 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C7 | S26 | C8 | 178.9° | 179.7° |
| C3 | C7 | S26 | C9 | 178.9° | 180.0° |
| C3 | C7 | C8 | N21 | 178.9° | 179.9° |
| C3 | C7 | C8 | C17 | 1.2° | 0.0° |
| C7 | C3 | C1 | H1 | 1.9° | 0.0° |
| C7 | C3 | C2 | H2 | 1.6° | 0.0° |
| C7 | S26 | C9 | N23 | 180.0° | 179.9° |
| C7 | S26 | C9 | N21 | 0.0° | 0.3° |
| S26 | C7 | C8 | N21 | 0.1° | 0.2° |
| S26 | C7 | C8 | C17 | 179.9° | 179.8° |
| C9 | S26 | C7 | C8 | 0.0° | 0.3° |
| S26 | C9 | N23 | C11 | 1.6° | 179.7° |
| S26 | C9 | N23 | N21 | 180.0° | 179.7° |
| S26 | C9 | N21 | C8 | 0.1° | 0.3° |
| S26 | C9 | N23 | H17 | 178.3° | 0.3° |
| C7 | C8 | N21 | C9 | 0.2° | 0.1° |
| C7 | C8 | N21 | C17 | 179.9° | 179.9° |
| C7 | C8 | C17 | H18 | 179.9° | 84.7° |
| C7 | C8 | C17 | H19 | 60.1° | 155.3° |
| C7 | C8 | C17 | H20 | 59.9° | 35.2° |
| C18 | C11 | N23 | C9 | 174.5° | 180.0° |
| C18 | C11 | N23 | H17 | 5.5° | 0.0° |
| C11 | C18 | H21 | H22 | 120.0° | 120.0° |
| C11 | C18 | H21 | H23 | 120.0° | 120.0° |
| C11 | C18 | H22 | H23 | 120.0° | 120.0° |
| C11 | N23 | C9 | H17 | 180.0° | 180.0° |
| C11 | N23 | C9 | N21 | 178.3° | 0.0° |
| N23 | C11 | C18 | H21 | 179.5° | 90.0° |
| N23 | C11 | C18 | H22 | 59.4° | 150.0° |
| N23 | C11 | C18 | H23 | 60.5° | 30.0° |
| N23 | C9 | N21 | C8 | 179.9° | 180.0° |
| C9 | N21 | C8 | C17 | 179.9° | 180.0° |
| N21 | C9 | N23 | H17 | 1.7° | 180.0° |
| N21 | C8 | C17 | H18 | 0.0° | 95.2° |
| N21 | C8 | C17 | H19 | 120.0° | 24.8° |
| N21 | C8 | C17 | H20 | 120.0° | 144.8° |
| C8 | C17 | H18 | H19 | 120.0° | 120.0° |
| C8 | C17 | H18 | H20 | 120.0° | 120.0° |
| C8 | C17 | H19 | H20 | 120.0° | 120.0° |
| H5 | C13 | C14 | H7 | 141.0° | 145.0° |
| H5 | C13 | C14 | H8 | 0.0° | 0.0° |
| H5 | C13 | C15 | H9 | 144.2° | 145.0° |
| H6 | C13 | C14 | H7 | 0.0° | 0.0° |
| H6 | C13 | C14 | H8 | 141.0° | 145.0° |
| H6 | C13 | C15 | H9 | 3.2° | 0.0° |
| H7 | C14 | C15 | H9 | 3.2° | 0.0° |
| H8 | C14 | C15 | H9 | 144.2° | 145.0° |
| H9 | C15 | C20 | H16 | 169.1° | 85.7° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | H14 | H15 | 120.0° | 119.9° |
| H13 | C19 | C20 | H16 | 62.4° | 60.0° |
| H14 | C19 | C20 | H16 | 57.6° | 180.0° |
| H15 | C19 | C20 | H16 | 177.5° | 60.0° |
| H18 | C17 | H19 | H20 | 120.0° | 119.9° |
| H21 | C18 | H22 | H23 | 120.0° | 120.0° |
