EK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.46Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C3 | doub | 1.22Å | 1.24Å | |
| N4 | C9 | doub | 1.33Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.48Å | |
| C8 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.47Å | 1.45Å | |
| C3 | N1 | sing | 1.35Å | 1.42Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.40Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.3° | 120.8° |
| C12 | C11 | C8 | 128.5° | 120.8° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C21 | C22 | H20 | 119.9° | 120.0° |
| C22 | C21 | H19 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H21 | 119.8° | 120.0° |
| C23 | C22 | H20 | 119.9° | 120.0° |
| C11 | C10 | N4 | 128.3° | 119.3° |
| C10 | C11 | C8 | 112.2° | 118.4° |
| C11 | C10 | H9 | 115.8° | 120.3° |
| C10 | N4 | C9 | 115.8° | 121.0° |
| N4 | C10 | H9 | 115.9° | 120.4° |
| C11 | C8 | C6 | 127.0° | 120.5° |
| C11 | C8 | N3 | 122.8° | 119.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C20 | C21 | H19 | 120.1° | 120.0° |
| C21 | C20 | H18 | 119.9° | 120.0° |
| C23 | C24 | C19 | 120.2° | 120.0° |
| C23 | C24 | H22 | 119.9° | 120.1° |
| C24 | C23 | H21 | 119.8° | 119.9° |
| O2 | C3 | C4 | 122.8° | 120.0° |
| O2 | C3 | N1 | 121.5° | 119.9° |
| N4 | C9 | N3 | 119.6° | 121.7° |
| N4 | C9 | C13 | 122.3° | 119.2° |
| C20 | C19 | C24 | 119.2° | 120.0° |
| C20 | C19 | C2 | 123.5° | 120.0° |
| C19 | C20 | H18 | 119.9° | 120.0° |
| C6 | C7 | C4 | 108.5° | 107.1° |
| C7 | C6 | C8 | 132.0° | 126.4° |
| C7 | C6 | C5 | 105.7° | 107.3° |
| C6 | C7 | H8 | 125.8° | 126.5° |
| C7 | C4 | C3 | 130.1° | 125.9° |
| C7 | C4 | N2 | 107.2° | 108.2° |
| C4 | C7 | H8 | 125.8° | 126.4° |
| C24 | C19 | C2 | 117.3° | 120.0° |
| C19 | C24 | H22 | 119.9° | 120.0° |
| C6 | C8 | N3 | 110.1° | 120.6° |
| C8 | C6 | C5 | 122.2° | 126.4° |
| C8 | N3 | C9 | 121.2° | 120.6° |
| C19 | C2 | N1 | 113.7° | 109.5° |
| C19 | C2 | C1 | 106.2° | 109.5° |
| C19 | C2 | H1 | 109.6° | 109.4° |
| C4 | C3 | N1 | 115.6° | 120.0° |
| C3 | C4 | N2 | 122.2° | 125.9° |
| C3 | N1 | C2 | 122.6° | 120.0° |
| C3 | N1 | H6 | 118.7° | 119.9° |
| C6 | C5 | N2 | 109.7° | 108.4° |
| C6 | C5 | H7 | 125.1° | 125.8° |
| C4 | N2 | C5 | 108.9° | 109.1° |
| C4 | N2 | H2 | 125.5° | 125.4° |
| N3 | C9 | C13 | 118.0° | 119.2° |
| C9 | C13 | C14 | 122.5° | 120.1° |
| C9 | C13 | C18 | 122.7° | 120.1° |
| N1 | C2 | C1 | 107.7° | 109.5° |
| C2 | N1 | H6 | 118.7° | 120.0° |
| N1 | C2 | H1 | 110.4° | 109.5° |
| C2 | C1 | O1 | 111.4° | 109.5° |
| C1 | C2 | H1 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C2 | C1 | H5 | 109.0° | 109.5° |
| C13 | C14 | C15 | 122.1° | 119.9° |
| C14 | C13 | C18 | 114.6° | 119.8° |
| C13 | C14 | H13 | 118.9° | 120.1° |
| C14 | C15 | C16 | 122.0° | 120.2° |
| C14 | C15 | H14 | 119.0° | 119.9° |
| C15 | C14 | H13 | 118.9° | 120.1° |
| C13 | C18 | C17 | 121.7° | 119.9° |
| C13 | C18 | H17 | 119.1° | 120.1° |
| N2 | C5 | H7 | 125.2° | 125.8° |
| C5 | N2 | H2 | 125.6° | 125.5° |
| C15 | C16 | C17 | 117.6° | 120.2° |
| C15 | C16 | H15 | 121.2° | 119.9° |
| C16 | C15 | H14 | 119.0° | 119.9° |
| O1 | C1 | H4 | 109.0° | 109.4° |
| O1 | C1 | H5 | 109.0° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C18 | C17 | C16 | 122.0° | 120.1° |
| C17 | C18 | H17 | 119.2° | 120.1° |
| C18 | C17 | H16 | 119.0° | 120.0° |
| C16 | C17 | H16 | 119.0° | 119.9° |
| C17 | C16 | H15 | 121.2° | 119.9° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H12 | C12 | H10 | 109.5° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | C8 | 179.4° | 179.9° |
| C12 | C11 | C10 | N4 | 179.4° | 180.0° |
| C12 | C11 | C8 | C6 | 5.6° | 0.0° |
| C12 | C11 | C8 | N3 | 178.7° | 179.7° |
| C11 | C12 | H12 | H10 | 120.0° | 120.0° |
| C11 | C12 | H12 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C10 | H9 | 0.6° | 0.0° |
| C21 | C22 | C23 | H20 | 180.0° | 179.8° |
| C22 | C21 | C20 | H19 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C20 | C19 | 0.6° | 0.5° |
| C21 | C22 | C23 | H21 | 179.9° | 180.0° |
| C22 | C21 | C20 | H18 | 179.4° | 180.0° |
| C23 | C22 | C21 | C20 | 0.8° | 0.2° |
| C22 | C23 | C24 | H21 | 180.0° | 179.8° |
| C22 | C23 | C24 | C19 | 0.8° | 0.1° |
| C22 | C23 | C24 | H22 | 179.3° | 179.9° |
| C23 | C22 | C21 | H19 | 179.2° | 179.9° |
| C11 | C10 | N4 | H9 | 180.0° | 180.0° |
| C11 | C10 | N4 | C9 | 1.1° | 0.1° |
| C10 | C11 | C8 | C6 | 175.1° | 180.0° |
| C10 | C11 | C8 | N3 | 0.6° | 0.2° |
| C10 | C11 | C12 | H12 | 90.3° | 89.9° |
| C10 | C11 | C12 | H10 | 149.7° | 30.0° |
| C10 | C11 | C12 | H11 | 29.7° | 150.1° |
| N4 | C10 | C11 | C8 | 1.2° | 0.1° |
| C10 | N4 | C9 | N3 | 0.8° | 0.2° |
| C10 | N4 | C9 | C13 | 178.8° | 180.0° |
| C11 | C8 | C6 | C7 | 5.7° | 145.3° |
| C11 | C8 | C6 | N3 | 176.2° | 179.8° |
| C11 | C8 | C6 | C5 | 178.8° | 34.7° |
| C11 | C8 | N3 | C9 | 2.4° | 0.5° |
| C8 | C11 | C12 | H12 | 90.4° | 90.0° |
| C8 | C11 | C12 | H10 | 29.6° | 150.0° |
| C8 | C11 | C12 | H11 | 149.5° | 30.0° |
| C8 | C11 | C10 | H9 | 178.8° | 180.0° |
| C21 | C20 | C19 | H18 | 180.0° | 179.4° |
| C21 | C20 | C19 | C24 | 0.2° | 0.6° |
| C21 | C20 | C19 | C2 | 178.1° | 179.7° |
| C20 | C21 | C22 | H20 | 179.2° | 180.0° |
| C23 | C24 | C19 | C20 | 0.9° | 0.3° |
| C23 | C24 | C19 | H22 | 180.0° | 180.0° |
| C23 | C24 | C19 | C2 | 177.5° | 180.0° |
| C24 | C23 | C22 | H20 | 179.9° | 179.7° |
| O2 | C3 | C4 | C7 | 16.6° | 0.2° |
| O2 | C3 | C4 | N1 | 178.8° | 179.7° |
| O2 | C3 | C4 | N2 | 172.3° | 180.0° |
| O2 | C3 | N1 | C2 | 8.1° | 0.0° |
| O2 | C3 | N1 | H6 | 171.8° | 179.9° |
| N4 | C9 | N3 | C8 | 2.5° | 0.5° |
| N4 | C9 | N3 | C13 | 178.2° | 179.8° |
| N4 | C9 | C13 | C14 | 6.2° | 179.7° |
| N4 | C9 | C13 | C18 | 170.0° | 0.1° |
| C9 | N4 | C10 | H9 | 178.9° | 180.0° |
| C20 | C19 | C24 | C2 | 178.4° | 179.8° |
| C20 | C19 | C2 | N1 | 16.9° | 39.7° |
| C20 | C19 | C2 | C1 | 101.4° | 80.3° |
| C20 | C19 | C2 | H1 | 141.0° | 159.8° |
| C20 | C19 | C24 | H22 | 179.1° | 179.7° |
| C19 | C20 | C21 | H19 | 179.4° | 179.7° |
| C6 | C7 | C4 | H8 | 180.0° | 179.9° |
| C7 | C6 | C8 | C5 | 175.4° | 180.0° |
| C7 | C6 | C8 | N3 | 170.5° | 35.0° |
| C6 | C7 | C4 | C3 | 170.5° | 180.0° |
| C6 | C7 | C4 | N2 | 1.5° | 0.2° |
| C7 | C6 | C5 | N2 | 0.3° | 0.3° |
| C7 | C6 | C5 | H7 | 179.7° | 180.0° |
| C4 | C7 | C6 | C8 | 174.9° | 180.0° |
| C7 | C4 | C3 | N2 | 171.1° | 179.8° |
| C7 | C4 | C3 | N1 | 164.6° | 179.9° |
| C4 | C7 | C6 | C5 | 1.1° | 0.0° |
| C7 | C4 | N2 | C5 | 1.4° | 0.4° |
| C7 | C4 | N2 | H2 | 178.6° | 179.8° |
| C24 | C19 | C2 | N1 | 164.7° | 140.0° |
| C24 | C19 | C2 | C1 | 76.9° | 100.0° |
| C24 | C19 | C2 | H1 | 40.7° | 20.0° |
| C19 | C24 | C23 | H21 | 179.2° | 179.9° |
| C24 | C19 | C20 | H18 | 179.8° | 180.0° |
| C6 | C8 | N3 | C9 | 174.0° | 179.7° |
| C8 | C6 | C5 | N2 | 176.2° | 179.7° |
| C8 | C6 | C7 | H8 | 5.1° | 0.0° |
| C8 | C6 | C5 | H7 | 3.8° | 0.0° |
| N3 | C8 | C6 | C5 | 5.0° | 145.0° |
| C8 | N3 | C9 | C13 | 179.3° | 179.7° |
| C19 | C2 | N1 | C3 | 87.0° | 155.0° |
| C19 | C2 | N1 | C1 | 117.5° | 120.0° |
| C19 | C2 | N1 | H1 | 123.6° | 120.0° |
| C19 | C2 | C1 | H1 | 118.0° | 119.9° |
| C19 | C2 | C1 | O1 | 176.8° | 55.0° |
| C19 | C2 | N1 | H6 | 93.0° | 25.0° |
| C2 | C19 | C24 | H22 | 2.5° | 0.0° |
| C2 | C19 | C20 | H18 | 1.9° | 0.3° |
| C19 | C2 | C1 | H4 | 62.9° | 175.0° |
| C19 | C2 | C1 | H5 | 56.5° | 65.0° |
| C4 | C3 | N1 | C2 | 170.6° | 179.7° |
| C3 | C4 | N2 | C5 | 171.5° | 179.8° |
| C4 | C3 | N1 | H6 | 9.4° | 0.3° |
| C3 | C4 | C7 | H8 | 9.5° | 0.1° |
| C3 | C4 | N2 | H2 | 8.6° | 0.0° |
| N1 | C3 | C4 | N2 | 6.5° | 0.3° |
| C3 | N1 | C2 | H6 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 155.5° | 85.0° |
| C3 | N1 | C2 | H1 | 36.6° | 35.1° |
| C6 | C5 | N2 | C4 | 0.7° | 0.4° |
| C6 | C5 | N2 | H7 | 180.0° | 179.7° |
| C5 | C6 | C7 | H8 | 178.9° | 180.0° |
| C6 | C5 | N2 | H2 | 179.3° | 179.7° |
| C4 | N2 | C5 | H2 | 180.0° | 179.8° |
| N2 | C4 | C7 | H8 | 178.4° | 179.7° |
| C4 | N2 | C5 | H7 | 179.3° | 179.9° |
| N3 | C9 | C13 | C14 | 175.7° | 0.0° |
| N3 | C9 | C13 | C18 | 8.1° | 179.7° |
| C9 | C13 | C14 | C18 | 176.6° | 179.7° |
| C9 | C13 | C14 | C15 | 177.6° | 179.8° |
| C9 | C13 | C18 | C17 | 177.1° | 180.0° |
| C9 | C13 | C18 | H17 | 2.9° | 0.1° |
| C9 | C13 | C14 | H13 | 2.4° | 0.0° |
| N1 | C2 | C1 | H1 | 119.8° | 120.1° |
| N1 | C2 | C1 | O1 | 54.6° | 65.0° |
| N1 | C2 | C1 | H4 | 174.9° | 55.0° |
| N1 | C2 | C1 | H5 | 65.7° | 175.0° |
| C2 | C1 | O1 | H4 | 120.3° | 120.0° |
| C2 | C1 | O1 | H5 | 120.3° | 120.1° |
| C1 | C2 | N1 | H6 | 24.5° | 95.0° |
| C2 | C1 | H4 | H5 | 119.1° | 120.0° |
| C2 | C1 | O1 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.7° | 0.5° |
| C14 | C13 | C18 | C17 | 0.5° | 0.3° |
| C14 | C13 | C18 | H17 | 179.5° | 179.8° |
| C13 | C14 | C15 | H14 | 179.3° | 179.8° |
| C15 | C14 | C13 | C18 | 1.0° | 0.5° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | H15 | 179.8° | 179.8° |
| C13 | C18 | C17 | H17 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C13 | C18 | C17 | H16 | 179.6° | 180.0° |
| C18 | C13 | C14 | H13 | 178.9° | 179.7° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 179.2° | 180.0° |
| C16 | C15 | C14 | H13 | 179.3° | 179.7° |
| O1 | C1 | C2 | H1 | 65.2° | 175.0° |
| O1 | C1 | H4 | H5 | 119.1° | 120.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 179.2° | 180.0° |
| C16 | C17 | C18 | H17 | 179.6° | 180.0° |
| C17 | C16 | C15 | H14 | 179.7° | 180.0° |
| H6 | N1 | C2 | H1 | 143.4° | 144.9° |
| H1 | C2 | C1 | H4 | 55.1° | 65.1° |
| H1 | C2 | C1 | H5 | 174.5° | 54.9° |
| H22 | C24 | C23 | H21 | 0.8° | 0.1° |
| H21 | C23 | C22 | H20 | 0.1° | 0.1° |
| H20 | C22 | C21 | H19 | 0.8° | 0.2° |
| H19 | C21 | C20 | H18 | 0.6° | 0.3° |
| H4 | C1 | O1 | H3 | 59.7° | 60.0° |
| H5 | C1 | O1 | H3 | 59.7° | 60.0° |
| H7 | C5 | N2 | H2 | 0.7° | 0.1° |
| H12 | C12 | H10 | H11 | 120.0° | 120.0° |
| H17 | C18 | C17 | H16 | 0.4° | 0.1° |
| H16 | C17 | C16 | H15 | 0.8° | 0.0° |
| H15 | C16 | C15 | H14 | 0.2° | 0.0° |
| H14 | C15 | C14 | H13 | 0.7° | 0.0° |
