EI5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C16 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N | sing | 1.47Å | 1.45Å | |
| N | C9 | sing | 1.40Å | 1.38Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O | doub | 1.21Å | 1.22Å | |
| C6 | O1 | sing | 1.35Å | 1.31Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.3° | 120.1° |
| C21 | C22 | C17 | 120.8° | 120.0° |
| C22 | C21 | H22 | 119.8° | 119.9° |
| C21 | C22 | H23 | 119.6° | 120.0° |
| C21 | C20 | C19 | 118.6° | 119.9° |
| C21 | C20 | H21 | 120.7° | 120.0° |
| C20 | C21 | H22 | 119.8° | 120.0° |
| C22 | C17 | C16 | 120.9° | 120.0° |
| C22 | C17 | C18 | 118.9° | 120.0° |
| C17 | C22 | H23 | 119.6° | 120.0° |
| C20 | C19 | C18 | 121.9° | 120.0° |
| C20 | C19 | CL | 119.2° | 120.0° |
| C19 | C20 | H21 | 120.7° | 120.1° |
| O2 | C16 | C17 | 111.2° | 109.4° |
| O2 | C16 | C15 | 108.2° | 109.5° |
| O2 | C16 | H19 | 109.7° | 109.5° |
| C16 | O2 | H24 | 109.5° | 114.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | C15 | 110.7° | 109.5° |
| C17 | C16 | H19 | 108.5° | 109.5° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C17 | C18 | H20 | 120.2° | 120.0° |
| C18 | C19 | CL | 118.9° | 120.0° |
| C19 | C18 | H20 | 120.2° | 120.0° |
| C16 | C15 | N1 | 110.9° | 109.5° |
| C16 | C15 | H17 | 109.1° | 109.5° |
| C16 | C15 | H18 | 109.1° | 109.5° |
| C15 | C16 | H19 | 108.4° | 109.5° |
| C15 | N1 | C14 | 113.6° | 111.0° |
| C15 | N1 | H1 | 108.4° | 111.0° |
| N1 | C15 | H17 | 109.1° | 109.5° |
| N1 | C15 | H18 | 109.1° | 109.5° |
| N1 | C14 | C13 | 110.9° | 109.5° |
| C14 | N1 | H1 | 108.4° | 111.0° |
| N1 | C14 | H15 | 109.1° | 109.5° |
| N1 | C14 | H16 | 109.1° | 109.5° |
| C14 | C13 | N | 111.4° | 109.4° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| C13 | C14 | H15 | 109.1° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | N | C9 | 122.6° | 119.9° |
| C13 | N | H8 | 106.1° | 120.1° |
| N | C13 | H13 | 109.0° | 109.5° |
| N | C13 | H14 | 109.0° | 109.4° |
| N | C9 | C10 | 120.1° | 120.1° |
| N | C9 | C8 | 120.4° | 120.0° |
| C9 | N | H8 | 106.1° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.2° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C9 | C8 | C7 | 121.2° | 119.8° |
| C9 | C8 | H3 | 119.4° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C8 | C7 | C12 | 118.4° | 119.9° |
| C8 | C7 | C2 | 120.7° | 120.1° |
| C7 | C8 | H3 | 119.4° | 120.1° |
| C11 | C12 | C7 | 120.6° | 120.0° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C7 | C2 | 120.9° | 120.1° |
| C7 | C12 | H12 | 119.7° | 120.0° |
| C7 | C2 | C1 | 121.0° | 120.0° |
| C7 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | C | 120.6° | 120.1° |
| C1 | C2 | C3 | 118.6° | 119.9° |
| C2 | C1 | H5 | 119.7° | 119.9° |
| C1 | C | C5 | 120.2° | 120.3° |
| C | C1 | H5 | 119.7° | 119.9° |
| C1 | C | H9 | 119.9° | 119.8° |
| C2 | C3 | C4 | 121.0° | 119.7° |
| C2 | C3 | H7 | 119.5° | 120.2° |
| C | C5 | C4 | 120.2° | 120.1° |
| C | C5 | H6 | 119.9° | 119.9° |
| C5 | C | H9 | 119.9° | 119.9° |
| C3 | C4 | C5 | 119.3° | 119.8° |
| C3 | C4 | C6 | 119.9° | 120.1° |
| C4 | C3 | H7 | 119.5° | 120.1° |
| C5 | C4 | C6 | 120.8° | 120.1° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| C4 | C6 | O | 121.8° | 120.0° |
| C4 | C6 | O1 | 114.8° | 120.0° |
| O | C6 | O1 | 123.4° | 120.0° |
| C6 | O1 | H4 | 109.5° | 117.0° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H22 | 180.0° | 179.4° |
| C21 | C22 | C17 | H23 | 180.0° | 179.5° |
| C22 | C21 | C20 | C19 | 0.2° | 0.3° |
| C21 | C22 | C17 | C16 | 178.7° | 179.7° |
| C21 | C22 | C17 | C18 | 0.3° | 0.5° |
| C22 | C21 | C20 | H21 | 179.8° | 179.8° |
| C20 | C21 | C22 | C17 | 0.0° | 0.5° |
| C21 | C20 | C19 | H21 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C21 | C20 | C19 | CL | 179.9° | 180.0° |
| C20 | C21 | C22 | H23 | 180.0° | 180.0° |
| C22 | C17 | C16 | O2 | 8.8° | 39.7° |
| C22 | C17 | C16 | C18 | 179.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.4° | 0.3° |
| C22 | C17 | C16 | C15 | 129.2° | 80.2° |
| C22 | C17 | C16 | H19 | 112.0° | 159.7° |
| C22 | C17 | C18 | H20 | 179.6° | 179.8° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | CL | 180.0° | 180.0° |
| C20 | C19 | C18 | H20 | 179.8° | 180.0° |
| C19 | C20 | C21 | H22 | 179.8° | 179.7° |
| O2 | C16 | C17 | C15 | 120.3° | 120.0° |
| O2 | C16 | C17 | H19 | 120.8° | 120.0° |
| O2 | C16 | C17 | C18 | 172.2° | 140.0° |
| O2 | C16 | C15 | H19 | 119.0° | 120.0° |
| O2 | C16 | C15 | N1 | 61.3° | 65.0° |
| O2 | C16 | C15 | H17 | 178.5° | 55.0° |
| O2 | C16 | C15 | H18 | 58.9° | 175.0° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C17 | C16 | C15 | H19 | 118.9° | 120.0° |
| C17 | C16 | C15 | N1 | 176.6° | 175.0° |
| C17 | C16 | C15 | H17 | 56.4° | 65.0° |
| C17 | C16 | C15 | H18 | 63.2° | 55.0° |
| C16 | C17 | C18 | H20 | 1.4° | 0.0° |
| C16 | C17 | C22 | H23 | 1.3° | 0.2° |
| C17 | C16 | O2 | H24 | 180.0° | 60.0° |
| C17 | C18 | C19 | H20 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 51.8° | 100.0° |
| C18 | C17 | C16 | H19 | 67.0° | 20.0° |
| C18 | C17 | C22 | H23 | 179.6° | 180.0° |
| C18 | C19 | C20 | H21 | 179.8° | 180.0° |
| CL | C19 | C18 | H20 | 0.2° | 0.0° |
| CL | C19 | C20 | H21 | 0.2° | 0.0° |
| C16 | C15 | N1 | H17 | 120.2° | 120.0° |
| C16 | C15 | N1 | H18 | 120.2° | 120.0° |
| C16 | C15 | N1 | C14 | 179.2° | 180.0° |
| C16 | C15 | N1 | H1 | 60.2° | 56.1° |
| C16 | C15 | H17 | H18 | 119.3° | 120.0° |
| C15 | C16 | O2 | H24 | 58.2° | 59.9° |
| C15 | N1 | C14 | H1 | 120.6° | 124.0° |
| C15 | N1 | C14 | C13 | 85.4° | 180.0° |
| C15 | N1 | C14 | H15 | 154.4° | 60.0° |
| C15 | N1 | C14 | H16 | 34.8° | 60.0° |
| N1 | C15 | H17 | H18 | 119.3° | 120.0° |
| N1 | C15 | C16 | H19 | 57.7° | 55.0° |
| N1 | C14 | C13 | H15 | 120.2° | 120.0° |
| N1 | C14 | C13 | H16 | 120.2° | 120.0° |
| N1 | C14 | C13 | N | 155.4° | 180.0° |
| N1 | C14 | C13 | H13 | 84.3° | 60.0° |
| N1 | C14 | C13 | H14 | 35.1° | 60.0° |
| N1 | C14 | H15 | H16 | 119.4° | 120.0° |
| C14 | N1 | C15 | H17 | 59.0° | 60.0° |
| C14 | N1 | C15 | H18 | 60.6° | 60.0° |
| C14 | C13 | N | H13 | 120.3° | 120.0° |
| C14 | C13 | N | H14 | 120.3° | 120.0° |
| C14 | C13 | N | C9 | 95.3° | 180.0° |
| C13 | C14 | N1 | H1 | 35.2° | 56.0° |
| C14 | C13 | N | H8 | 142.9° | 0.0° |
| C14 | C13 | H13 | H14 | 119.1° | 120.0° |
| C13 | C14 | H15 | H16 | 119.4° | 120.0° |
| C13 | N | C9 | H8 | 121.8° | 180.0° |
| C13 | N | C9 | C10 | 0.2° | 0.0° |
| C13 | N | C9 | C8 | 179.9° | 180.0° |
| N | C13 | H13 | H14 | 119.1° | 120.0° |
| N | C13 | C14 | H15 | 35.2° | 60.0° |
| N | C13 | C14 | H16 | 84.4° | 60.0° |
| N | C9 | C10 | C8 | 179.6° | 180.0° |
| N | C9 | C10 | C11 | 179.4° | 180.0° |
| N | C9 | C8 | C7 | 179.4° | 180.0° |
| N | C9 | C8 | H3 | 0.6° | 0.0° |
| N | C9 | C10 | H10 | 0.6° | 0.1° |
| C9 | N | C13 | H13 | 25.0° | 60.0° |
| C9 | N | C13 | H14 | 144.4° | 60.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H3 | 179.7° | 180.0° |
| C10 | C9 | N | H8 | 122.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C9 | C8 | C7 | C2 | 179.5° | 179.8° |
| C8 | C9 | N | H8 | 58.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | C2 | 179.7° | 179.7° |
| C8 | C7 | C2 | C1 | 28.7° | 0.2° |
| C8 | C7 | C2 | C3 | 151.6° | 179.7° |
| C8 | C7 | C12 | H12 | 179.9° | 179.7° |
| C11 | C12 | C7 | H12 | 180.0° | 179.8° |
| C11 | C12 | C7 | C2 | 179.7° | 179.8° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C7 | C2 | C1 | 151.5° | 180.0° |
| C12 | C7 | C2 | C3 | 28.1° | 0.0° |
| C12 | C7 | C8 | H3 | 179.8° | 180.0° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C7 | C2 | C1 | C3 | 179.7° | 179.9° |
| C7 | C2 | C1 | C | 179.6° | 180.0° |
| C7 | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C7 | C8 | H3 | 0.5° | 0.2° |
| C7 | C2 | C1 | H5 | 0.4° | 0.3° |
| C7 | C2 | C3 | H7 | 0.5° | 0.1° |
| C2 | C7 | C12 | H12 | 0.3° | 0.0° |
| C2 | C1 | C | H5 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H7 | 179.9° | 180.0° |
| C2 | C1 | C | H9 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C | C5 | H9 | 180.0° | 179.9° |
| C1 | C | C5 | C4 | 0.0° | 0.1° |
| C1 | C | C5 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H5 | 179.9° | 179.7° |
| C | C5 | C4 | C3 | 0.1° | 0.0° |
| C | C5 | C4 | H6 | 180.0° | 179.9° |
| C | C5 | C4 | C6 | 180.0° | 180.0° |
| C5 | C | C1 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 180.0° | 179.9° |
| C3 | C4 | C6 | O | 0.5° | 0.1° |
| C3 | C4 | C6 | O1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C5 | C4 | C6 | O | 179.4° | 180.0° |
| C5 | C4 | C6 | O1 | 0.6° | 0.1° |
| C5 | C4 | C3 | H7 | 179.8° | 180.0° |
| C4 | C5 | C | H9 | 179.9° | 180.0° |
| C4 | C6 | O | O1 | 179.9° | 179.9° |
| C4 | C6 | O1 | H4 | 179.9° | 180.0° |
| C6 | C4 | C5 | H6 | 0.0° | 0.1° |
| C6 | C4 | C3 | H7 | 0.1° | 0.0° |
| O | C6 | O1 | H4 | 0.0° | 0.1° |
| H1 | N1 | C14 | H15 | 85.0° | 176.1° |
| H1 | N1 | C14 | H16 | 155.3° | 63.9° |
| H1 | N1 | C15 | H17 | 179.6° | 64.0° |
| H1 | N1 | C15 | H18 | 60.0° | 176.1° |
| H5 | C1 | C | H9 | 0.1° | 0.3° |
| H6 | C5 | C | H9 | 0.1° | 0.1° |
| H8 | N | C13 | H13 | 96.8° | 120.0° |
| H8 | N | C13 | H14 | 22.6° | 120.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.2° |
| H13 | C13 | C14 | H15 | 155.5° | 60.0° |
| H13 | C13 | C14 | H16 | 35.9° | NaN° |
| H14 | C13 | C14 | H15 | 85.1° | 180.0° |
| H14 | C13 | C14 | H16 | 155.3° | 59.9° |
| H17 | C15 | C16 | H19 | 62.5° | 175.0° |
| H18 | C15 | C16 | H19 | 177.9° | 65.0° |
| H19 | C16 | O2 | H24 | 59.9° | 180.0° |
| H21 | C20 | C21 | H22 | 0.2° | 0.3° |
| H22 | C21 | C22 | H23 | 0.1° | 0.5° |
