EI8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.39Å | |
| C12 | N3 | sing | 1.37Å | 1.34Å | |
| C11 | C10 | sing | 1.46Å | 1.39Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| N3 | C13 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.59Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | S2 | sing | 1.76Å | 1.59Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C13 | O1 | doub | 1.22Å | 1.25Å | |
| O5 | S2 | doub | 1.42Å | 1.44Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.52Å | |
| C15 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| S2 | O4 | doub | 1.42Å | 1.44Å | |
| C7 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.43Å | 1.28Å | |
| C1 | N1 | trip | 1.14Å | 1.15Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| S2 | F1 | sing | 1.61Å | 1.58Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C20 | C21 | C16 | 120.0° | 120.0° |
| C21 | C20 | H7 | 120.0° | 120.0° |
| C20 | C21 | H8 | 120.0° | 120.0° |
| C20 | C19 | C18 | 119.5° | 120.0° |
| C20 | C19 | H6 | 120.2° | 119.9° |
| C19 | C20 | H7 | 120.0° | 120.1° |
| C21 | C16 | S1 | 120.6° | 120.0° |
| C21 | C16 | C17 | 120.2° | 120.0° |
| C16 | C21 | H8 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.8° | 120.0° |
| C19 | C18 | S2 | 120.5° | 120.0° |
| C18 | C19 | H6 | 120.2° | 120.1° |
| C11 | C12 | N3 | 121.5° | 122.4° |
| C12 | C11 | C10 | 120.5° | 119.5° |
| C12 | C11 | H1 | 119.7° | 120.3° |
| C11 | C12 | H3 | 119.3° | 118.8° |
| C12 | N3 | C13 | 120.9° | 122.3° |
| N3 | C12 | H3 | 119.2° | 118.9° |
| C12 | N3 | H2 | 119.6° | 118.8° |
| C11 | C10 | C9 | 120.5° | 121.9° |
| C11 | C10 | C14 | 119.5° | 118.3° |
| C10 | C11 | H1 | 119.7° | 120.2° |
| O2 | S1 | C16 | 111.6° | 106.4° |
| O2 | S1 | O3 | 110.1° | 123.1° |
| O2 | S1 | N2 | 111.6° | 106.4° |
| N3 | C13 | C14 | 119.7° | 119.2° |
| N3 | C13 | O1 | 120.7° | 120.3° |
| C13 | N3 | H2 | 119.5° | 118.9° |
| C9 | C10 | C14 | 120.0° | 119.8° |
| C10 | C9 | C8 | 119.2° | 119.8° |
| C10 | C9 | H16 | 120.4° | 120.1° |
| C10 | C14 | C13 | 117.8° | 118.3° |
| C10 | C14 | C15 | 121.2° | 119.8° |
| S1 | C16 | C17 | 119.2° | 120.0° |
| C16 | S1 | O3 | 110.0° | 106.4° |
| C16 | S1 | N2 | 103.6° | 107.2° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C16 | C17 | H5 | 120.2° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.8° |
| C9 | C8 | H15 | 119.6° | 119.6° |
| C8 | C9 | H16 | 120.4° | 120.1° |
| C17 | C18 | S2 | 118.7° | 120.0° |
| C18 | C17 | H5 | 120.2° | 120.1° |
| C18 | S2 | O5 | 111.2° | 106.5° |
| C18 | S2 | O4 | 109.7° | 106.4° |
| C18 | S2 | F1 | 109.5° | 107.2° |
| C14 | C13 | O1 | 119.6° | 120.4° |
| C13 | C14 | C15 | 121.0° | 121.9° |
| O5 | S2 | O4 | 110.5° | 123.2° |
| O5 | S2 | F1 | 108.0° | 106.4° |
| C14 | C15 | C7 | 118.6° | 119.3° |
| C14 | C15 | H4 | 120.7° | 120.4° |
| C8 | C7 | C15 | 120.1° | 120.6° |
| C8 | C7 | N2 | 116.8° | 119.7° |
| C7 | C8 | H15 | 119.6° | 119.6° |
| O3 | S1 | N2 | 109.8° | 106.4° |
| S1 | N2 | C7 | 121.2° | 120.0° |
| S1 | N2 | C6 | 119.7° | 120.0° |
| C15 | C7 | N2 | 123.1° | 119.7° |
| C7 | C15 | H4 | 120.7° | 120.3° |
| O4 | S2 | F1 | 107.9° | 106.4° |
| C7 | N2 | C6 | 118.8° | 120.0° |
| N2 | C6 | C5 | 115.0° | 109.5° |
| N2 | C6 | H13 | 108.1° | 109.5° |
| N2 | C6 | H14 | 108.1° | 109.5° |
| C6 | C5 | C4 | 122.9° | 119.8° |
| C6 | C5 | C22 | 117.0° | 119.9° |
| C5 | C6 | H13 | 108.1° | 109.5° |
| C5 | C6 | H14 | 108.1° | 109.5° |
| C5 | C4 | C3 | 120.0° | 120.2° |
| C4 | C5 | C22 | 120.1° | 120.3° |
| C5 | C4 | H12 | 120.0° | 119.9° |
| C4 | C3 | C2 | 119.9° | 119.8° |
| C4 | C3 | H11 | 120.1° | 120.1° |
| C3 | C4 | H12 | 120.0° | 119.9° |
| C5 | C22 | C23 | 120.0° | 120.2° |
| C5 | C22 | H9 | 120.0° | 119.9° |
| C3 | C2 | C23 | 120.1° | 119.7° |
| C3 | C2 | C1 | 120.5° | 120.1° |
| C2 | C3 | H11 | 120.1° | 120.1° |
| C22 | C23 | C2 | 119.9° | 119.9° |
| C23 | C22 | H9 | 120.0° | 119.9° |
| C22 | C23 | H10 | 120.1° | 120.1° |
| C23 | C2 | C1 | 119.3° | 120.2° |
| C2 | C23 | H10 | 120.1° | 120.0° |
| C2 | C1 | N1 | 175.9° | 180.0° |
| H13 | C6 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H7 | 180.0° | 179.4° |
| C20 | C21 | C16 | H8 | 180.0° | 179.3° |
| C21 | C20 | C19 | C18 | 0.2° | 0.3° |
| C20 | C21 | C16 | S1 | 179.2° | 179.7° |
| C20 | C21 | C16 | C17 | 1.1° | 0.7° |
| C21 | C20 | C19 | H6 | 179.8° | 179.7° |
| C19 | C20 | C21 | C16 | 0.5° | 0.7° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | S2 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 179.5° | 180.0° |
| C21 | C16 | S1 | O2 | 30.9° | 23.2° |
| C21 | C16 | S1 | C17 | 178.1° | 179.6° |
| C21 | C16 | C17 | C18 | 1.0° | 0.4° |
| C21 | C16 | S1 | O3 | 153.4° | 156.1° |
| C21 | C16 | S1 | N2 | 89.3° | 90.3° |
| C21 | C16 | C17 | H5 | 179.0° | 179.7° |
| C16 | C21 | C20 | H7 | 179.5° | 179.9° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | S2 | 179.7° | 180.0° |
| C19 | C18 | S2 | O5 | 9.2° | 90.0° |
| C19 | C18 | S2 | O4 | 131.8° | 137.0° |
| C19 | C18 | C17 | H5 | 179.7° | 180.0° |
| C18 | C19 | C20 | H7 | 179.7° | 179.7° |
| C19 | C18 | S2 | F1 | 110.1° | 23.6° |
| C11 | C12 | N3 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C12 | N3 | C13 | 0.1° | 0.3° |
| C12 | C11 | C10 | C9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C14 | 0.1° | 0.3° |
| C11 | C12 | N3 | H2 | 179.9° | 180.0° |
| N3 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | N3 | C13 | H2 | 180.0° | 179.7° |
| C12 | N3 | C13 | C14 | 0.1° | 0.3° |
| C12 | N3 | C13 | O1 | 179.9° | 179.7° |
| N3 | C12 | C11 | H1 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 179.8° | 179.7° |
| C11 | C10 | C9 | C8 | 179.9° | 179.7° |
| C11 | C10 | C14 | C13 | 0.1° | 0.3° |
| C11 | C10 | C14 | C15 | 179.8° | 179.7° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | H16 | 0.1° | 0.3° |
| O2 | S1 | C16 | O3 | 122.5° | 132.9° |
| O2 | S1 | C16 | N2 | 120.2° | 113.6° |
| O2 | S1 | C16 | C17 | 151.0° | 156.4° |
| O2 | S1 | O3 | N2 | 123.3° | 122.9° |
| O2 | S1 | N2 | C7 | 31.0° | 29.0° |
| O2 | S1 | N2 | C6 | 154.6° | 151.0° |
| N3 | C13 | C14 | C10 | 0.0° | 0.0° |
| N3 | C13 | C14 | O1 | 179.8° | 180.0° |
| N3 | C13 | C14 | C15 | 180.0° | 180.0° |
| C13 | N3 | C12 | H3 | 179.9° | 179.7° |
| C10 | C9 | C8 | H16 | 180.0° | 180.0° |
| C9 | C10 | C14 | C13 | 179.9° | 179.9° |
| C9 | C10 | C14 | C15 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | H1 | 0.1° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C14 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C14 | C13 | C15 | 179.9° | 180.0° |
| C10 | C14 | C13 | O1 | 179.8° | 180.0° |
| C10 | C14 | C15 | C7 | 0.2° | 0.0° |
| C14 | C10 | C11 | H1 | 179.9° | 179.8° |
| C10 | C14 | C15 | H4 | 179.8° | 180.0° |
| C14 | C10 | C9 | H16 | 179.9° | 180.0° |
| S1 | C16 | C17 | C18 | 179.1° | 180.0° |
| C16 | S1 | O3 | N2 | 113.4° | 114.1° |
| C16 | S1 | N2 | C7 | 89.2° | 84.6° |
| C16 | S1 | N2 | C6 | 85.2° | 95.4° |
| S1 | C16 | C17 | H5 | 0.9° | 0.1° |
| S1 | C16 | C21 | H8 | 0.8° | 0.4° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | S2 | 179.4° | 180.0° |
| C17 | C16 | S1 | O3 | 28.5° | 23.5° |
| C17 | C16 | S1 | N2 | 88.8° | 90.0° |
| C17 | C16 | C21 | H8 | 178.8° | 180.0° |
| C9 | C8 | C7 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | C15 | 0.2° | 0.0° |
| C9 | C8 | C7 | N2 | 179.6° | 180.0° |
| C17 | C18 | S2 | O5 | 171.1° | 90.0° |
| C17 | C18 | S2 | O4 | 48.6° | 43.0° |
| C17 | C18 | C19 | H6 | 179.7° | 180.0° |
| C17 | C18 | S2 | F1 | 69.6° | 156.5° |
| C18 | S2 | O5 | O4 | 122.0° | 123.0° |
| C18 | S2 | O5 | F1 | 120.2° | 114.1° |
| C18 | S2 | O4 | F1 | 119.2° | 114.0° |
| S2 | C18 | C17 | H5 | 0.7° | 0.1° |
| S2 | C18 | C19 | H6 | 0.0° | 0.0° |
| C13 | C14 | C15 | C7 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 0.1° | 0.0° |
| C14 | C13 | N3 | H2 | 179.9° | 180.0° |
| O1 | C13 | C14 | C15 | 0.2° | 0.0° |
| O1 | C13 | N3 | H2 | 0.1° | 0.0° |
| O5 | S2 | O4 | F1 | 117.9° | 123.0° |
| C14 | C15 | C7 | C8 | 0.3° | 0.0° |
| C14 | C15 | C7 | H4 | 180.0° | 180.0° |
| C14 | C15 | C7 | N2 | 179.7° | 180.0° |
| C8 | C7 | N2 | S1 | 99.9° | 117.9° |
| C8 | C7 | C15 | N2 | 179.4° | 179.9° |
| C8 | C7 | N2 | C6 | 74.6° | 62.1° |
| C8 | C7 | C15 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| O3 | S1 | N2 | C7 | 153.3° | 161.9° |
| O3 | S1 | N2 | C6 | 32.2° | 18.2° |
| S1 | N2 | C7 | C15 | 80.6° | 62.1° |
| S1 | N2 | C7 | C6 | 174.5° | 180.0° |
| S1 | N2 | C6 | C5 | 99.9° | 95.1° |
| S1 | N2 | C6 | H13 | 139.3° | 145.0° |
| S1 | N2 | C6 | H14 | 20.9° | 25.0° |
| C15 | C7 | N2 | C6 | 104.9° | 118.0° |
| C15 | C7 | C8 | H15 | 179.8° | 179.9° |
| C7 | N2 | C6 | C5 | 85.5° | 85.0° |
| N2 | C7 | C15 | H4 | 0.3° | 0.0° |
| C7 | N2 | C6 | H13 | 35.3° | 35.0° |
| C7 | N2 | C6 | H14 | 153.7° | 155.0° |
| N2 | C7 | C8 | H15 | 0.3° | 0.1° |
| N2 | C6 | C5 | H13 | 120.8° | 120.0° |
| N2 | C6 | C5 | H14 | 120.8° | 120.1° |
| N2 | C6 | C5 | C4 | 20.1° | 90.0° |
| N2 | C6 | C5 | C22 | 160.7° | 89.8° |
| N2 | C6 | H13 | H14 | 117.5° | 120.0° |
| C6 | C5 | C4 | C22 | 179.2° | 179.8° |
| C6 | C5 | C4 | C3 | 179.6° | 180.0° |
| C6 | C5 | C22 | C23 | 179.8° | 179.7° |
| C6 | C5 | C22 | H9 | 0.2° | 0.2° |
| C6 | C5 | C4 | H12 | 0.4° | 0.3° |
| C5 | C6 | H13 | H14 | 117.5° | 120.0° |
| C5 | C4 | C3 | H12 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C22 | C23 | 0.6° | 0.5° |
| C4 | C5 | C22 | H9 | 179.4° | 179.9° |
| C5 | C4 | C3 | H11 | 179.5° | 180.0° |
| C4 | C5 | C6 | H13 | 141.0° | 150.0° |
| C4 | C5 | C6 | H14 | 100.7° | 30.0° |
| C3 | C4 | C5 | C22 | 0.5° | 0.2° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C23 | 0.7° | 0.0° |
| C4 | C3 | C2 | C1 | 178.9° | 179.7° |
| C5 | C22 | C23 | H9 | 180.0° | 179.6° |
| C5 | C22 | C23 | C2 | 0.8° | 0.5° |
| C5 | C22 | C23 | H10 | 179.2° | 179.5° |
| C22 | C5 | C4 | H12 | 179.5° | 179.9° |
| C22 | C5 | C6 | H13 | 39.8° | 30.2° |
| C22 | C5 | C6 | H14 | 78.5° | 150.2° |
| C3 | C2 | C23 | C22 | 0.8° | 0.2° |
| C3 | C2 | C23 | C1 | 178.3° | 179.7° |
| C3 | C2 | C1 | N1 | 51.0° | 127.2° |
| C3 | C2 | C23 | H10 | 179.2° | 179.8° |
| C2 | C3 | C4 | H12 | 179.5° | 179.7° |
| C22 | C23 | C2 | H10 | 180.0° | 180.0° |
| C22 | C23 | C2 | C1 | 179.1° | 180.0° |
| C23 | C2 | C1 | N1 | 130.8° | 52.5° |
| C2 | C23 | C22 | H9 | 179.3° | 179.9° |
| C23 | C2 | C3 | H11 | 179.3° | 180.0° |
| C1 | C2 | C23 | H10 | 0.9° | 0.0° |
| C1 | C2 | C3 | H11 | 1.1° | 0.3° |
| H1 | C11 | C12 | H3 | 0.0° | 0.0° |
| H3 | C12 | N3 | H2 | 0.1° | 0.0° |
| H6 | C19 | C20 | H7 | 0.2° | 0.3° |
| H7 | C20 | C21 | H8 | 0.5° | 0.6° |
| H9 | C22 | C23 | H10 | 0.8° | 0.1° |
| H11 | C3 | C4 | H12 | 0.5° | 0.3° |
| H15 | C8 | C9 | H16 | 0.0° | 0.1° |
