EK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C17 | sing | 1.43Å | 1.42Å | |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C1 | F3 | sing | 1.40Å | 1.31Å | |
| C1 | F2 | sing | 1.40Å | 1.33Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.40Å | |
| C12 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N4 | C16 | sing | 1.46Å | 1.46Å | |
| N4 | C15 | sing | 1.35Å | 1.34Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.47Å | 1.49Å | |
| C13 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.2° | 120.2° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | C2 | 120.5° | 120.3° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C5 | C4 | C8 | 120.5° | 120.1° |
| C5 | C4 | C3 | 119.1° | 119.7° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C7 | C2 | C3 | 119.0° | 120.1° |
| C7 | C2 | C1 | 120.9° | 119.9° |
| C2 | C7 | H7 | 119.7° | 119.9° |
| O2 | C17 | C16 | 111.7° | 109.5° |
| O2 | C17 | H12 | 108.9° | 109.5° |
| O2 | C17 | H13 | 108.9° | 109.5° |
| C17 | O2 | H14 | 109.5° | 114.0° |
| C8 | C4 | C3 | 120.4° | 120.1° |
| C4 | C8 | C9 | 122.7° | 126.3° |
| C4 | C8 | C10 | 133.9° | 126.3° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C4 | C3 | H4 | 119.5° | 120.0° |
| F1 | C1 | C2 | 113.9° | 109.4° |
| F1 | C1 | F3 | 104.9° | 109.5° |
| F1 | C1 | F2 | 105.9° | 109.5° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C2 | C3 | H4 | 119.5° | 120.1° |
| C2 | C1 | F3 | 112.8° | 109.4° |
| C2 | C1 | F2 | 113.5° | 109.4° |
| C8 | C9 | N1 | 112.8° | 108.5° |
| C9 | C8 | C10 | 103.5° | 107.3° |
| C8 | C9 | H8 | 123.6° | 125.7° |
| C9 | N1 | N2 | 105.7° | 109.1° |
| N1 | C9 | H8 | 123.6° | 125.7° |
| C8 | C10 | N2 | 104.9° | 107.0° |
| C8 | C10 | C11 | 134.5° | 126.6° |
| C17 | C16 | N4 | 109.2° | 109.5° |
| C17 | C16 | C18 | 106.8° | 109.4° |
| C17 | C16 | H3 | 108.9° | 109.5° |
| C16 | C17 | H12 | 108.9° | 109.4° |
| C16 | C17 | H13 | 108.9° | 109.5° |
| F3 | C1 | F2 | 105.2° | 109.5° |
| N1 | N2 | C10 | 113.1° | 108.1° |
| N1 | N2 | H1 | 123.5° | 125.9° |
| N2 | C10 | C11 | 120.5° | 126.5° |
| C10 | N2 | H1 | 123.4° | 125.9° |
| C10 | C11 | C12 | 128.7° | 126.4° |
| C10 | C11 | C14 | 126.3° | 126.4° |
| C11 | C12 | C13 | 107.0° | 107.1° |
| C12 | C11 | C14 | 104.8° | 107.2° |
| C11 | C12 | H9 | 126.5° | 126.4° |
| C12 | C13 | C15 | 130.3° | 125.9° |
| C12 | C13 | N3 | 110.1° | 108.2° |
| C13 | C12 | H9 | 126.5° | 126.4° |
| C16 | N4 | C15 | 122.4° | 120.0° |
| N4 | C16 | C18 | 112.9° | 109.5° |
| C16 | N4 | H11 | 118.8° | 120.0° |
| N4 | C16 | H3 | 109.7° | 109.5° |
| N4 | C15 | C13 | 116.3° | 120.0° |
| N4 | C15 | O1 | 122.8° | 120.0° |
| C15 | N4 | H11 | 118.8° | 120.0° |
| C16 | C18 | C23 | 120.7° | 120.0° |
| C16 | C18 | C19 | 120.2° | 120.0° |
| C18 | C16 | H3 | 109.1° | 109.5° |
| C11 | C14 | N3 | 111.9° | 108.4° |
| C11 | C14 | H10 | 124.0° | 125.8° |
| C15 | C13 | N3 | 119.5° | 125.9° |
| C13 | C15 | O1 | 120.9° | 120.0° |
| C13 | N3 | C14 | 106.1° | 109.1° |
| C13 | N3 | H2 | 126.9° | 125.5° |
| C23 | C18 | C19 | 118.5° | 120.0° |
| C18 | C23 | C22 | 120.7° | 120.0° |
| C18 | C23 | H19 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C18 | C19 | H15 | 119.7° | 120.0° |
| C14 | N3 | H2 | 127.0° | 125.5° |
| N3 | C14 | H10 | 124.1° | 125.8° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C22 | C23 | H19 | 119.7° | 120.0° |
| C23 | C22 | H18 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C19 | C20 | H16 | 119.9° | 120.0° |
| C20 | C19 | H15 | 119.7° | 120.0° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C21 | C22 | H18 | 119.9° | 120.0° |
| C22 | C21 | H17 | 120.1° | 120.0° |
| C20 | C21 | H17 | 120.2° | 120.0° |
| C21 | C20 | H16 | 119.9° | 120.0° |
| H12 | C17 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.2° |
| C6 | C5 | C4 | C8 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.7° |
| C6 | C7 | C2 | C3 | 0.9° | 0.2° |
| C6 | C7 | C2 | C1 | 174.9° | 180.0° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C5 | C4 | C8 | C3 | 179.5° | 179.8° |
| C5 | C4 | C3 | C2 | 1.5° | 0.2° |
| C5 | C4 | C8 | C9 | 43.2° | 124.1° |
| C5 | C4 | C8 | C10 | 138.5° | 56.3° |
| C5 | C4 | C3 | H4 | 178.5° | 179.8° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 1.8° | 0.0° |
| C7 | C2 | C1 | F1 | 0.3° | 120.0° |
| C7 | C2 | C3 | C1 | 175.8° | 179.8° |
| C7 | C2 | C1 | F3 | 119.6° | 0.0° |
| C7 | C2 | C1 | F2 | 121.0° | 120.0° |
| C7 | C2 | C3 | H4 | 178.2° | 180.0° |
| C2 | C7 | C6 | H6 | 179.7° | 179.8° |
| O2 | C17 | C16 | H12 | 120.3° | 120.0° |
| O2 | C17 | C16 | H13 | 120.3° | 120.0° |
| O2 | C17 | C16 | N4 | 48.3° | 65.0° |
| O2 | C17 | C16 | C18 | 170.8° | 55.0° |
| O2 | C17 | C16 | H3 | 71.5° | 175.0° |
| O2 | C17 | H12 | H13 | 119.0° | 120.0° |
| C8 | C4 | C3 | C2 | 178.0° | 180.0° |
| C4 | C8 | C9 | C10 | 178.7° | 179.7° |
| C4 | C8 | C9 | N1 | 177.8° | 180.0° |
| C4 | C8 | C10 | N2 | 176.7° | 180.0° |
| C4 | C8 | C10 | C11 | 0.3° | 0.2° |
| C4 | C8 | C9 | H8 | 2.2° | 0.3° |
| C8 | C4 | C3 | H4 | 2.0° | 0.0° |
| C8 | C4 | C5 | H5 | 0.8° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 174.0° | 179.8° |
| C3 | C4 | C8 | C9 | 137.3° | 55.6° |
| C3 | C4 | C8 | C10 | 41.0° | 124.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.7° |
| F1 | C1 | C2 | C3 | 175.5° | 59.8° |
| F1 | C1 | C2 | F3 | 119.3° | 120.0° |
| F1 | C1 | C2 | F2 | 121.2° | 120.0° |
| F1 | C1 | F3 | F2 | 111.4° | 120.1° |
| C3 | C2 | C1 | F3 | 56.2° | 179.8° |
| C3 | C2 | C1 | F2 | 63.3° | 60.2° |
| C3 | C2 | C7 | H7 | 179.1° | 180.0° |
| C2 | C1 | F3 | F2 | 124.2° | 120.0° |
| C1 | C2 | C3 | H4 | 6.0° | 0.2° |
| C1 | C2 | C7 | H7 | 5.1° | 0.3° |
| C8 | C9 | N1 | H8 | 180.0° | 179.7° |
| C8 | C9 | N1 | N2 | 0.4° | 0.2° |
| C9 | C8 | C10 | N2 | 1.8° | 0.4° |
| C9 | C8 | C10 | C11 | 178.8° | 179.9° |
| N1 | C9 | C8 | C10 | 0.9° | 0.4° |
| C9 | N1 | N2 | C10 | 1.7° | 0.0° |
| C9 | N1 | N2 | H1 | 178.3° | 180.0° |
| C8 | C10 | N2 | N1 | 2.2° | 0.2° |
| C8 | C10 | N2 | C11 | 177.5° | 179.7° |
| C8 | C10 | C11 | C12 | 12.5° | 46.6° |
| C8 | C10 | C11 | C14 | 161.0° | 133.5° |
| C8 | C10 | N2 | H1 | 177.8° | 179.8° |
| C10 | C8 | C9 | H8 | 179.1° | 179.9° |
| C17 | C16 | N4 | C18 | 118.7° | 120.0° |
| C17 | C16 | N4 | H3 | 119.3° | 120.0° |
| C17 | C16 | N4 | C15 | 170.1° | 85.0° |
| C17 | C16 | C18 | H3 | 117.6° | 120.0° |
| C17 | C16 | C18 | C23 | 84.5° | 100.0° |
| C17 | C16 | C18 | C19 | 85.8° | 80.2° |
| C17 | C16 | N4 | H11 | 9.8° | 95.0° |
| C16 | C17 | H12 | H13 | 119.0° | 120.0° |
| C16 | C17 | O2 | H14 | 180.0° | 180.0° |
| N1 | N2 | C10 | H1 | 180.0° | 180.0° |
| N1 | N2 | C10 | C11 | 179.7° | 180.0° |
| N2 | N1 | C9 | H8 | 179.6° | 179.9° |
| N2 | C10 | C11 | C12 | 170.8° | 133.7° |
| N2 | C10 | C11 | C14 | 15.6° | 46.2° |
| C10 | C11 | C12 | C14 | 174.6° | 179.9° |
| C10 | C11 | C12 | C13 | 176.7° | 180.0° |
| C10 | C11 | C14 | N3 | 176.1° | 179.9° |
| C10 | C11 | C12 | H9 | 3.3° | 0.0° |
| C10 | C11 | C14 | H10 | 3.9° | 0.1° |
| C11 | C10 | N2 | H1 | 0.2° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 175.9° | 180.0° |
| C11 | C12 | C13 | N3 | 2.2° | 0.2° |
| C12 | C11 | C14 | N3 | 1.3° | 0.0° |
| C12 | C11 | C14 | H10 | 178.7° | 179.9° |
| C12 | C13 | C15 | N4 | 1.5° | 180.0° |
| C13 | C12 | C11 | C14 | 2.1° | 0.1° |
| C12 | C13 | C15 | N3 | 178.0° | 179.8° |
| C12 | C13 | C15 | O1 | 177.7° | 0.3° |
| C12 | C13 | N3 | C14 | 1.4° | 0.2° |
| C12 | C13 | N3 | H2 | 178.6° | 179.7° |
| C16 | N4 | C15 | H11 | 180.0° | 180.0° |
| N4 | C16 | C18 | H3 | 122.3° | 120.0° |
| C16 | N4 | C15 | C13 | 166.6° | 179.7° |
| C16 | N4 | C15 | O1 | 14.2° | 0.0° |
| N4 | C16 | C18 | C23 | 35.6° | 140.0° |
| N4 | C16 | C18 | C19 | 154.0° | 39.7° |
| N4 | C16 | C17 | H12 | 72.0° | 55.0° |
| N4 | C16 | C17 | H13 | 168.7° | 175.0° |
| C15 | N4 | C16 | C18 | 71.1° | 155.0° |
| N4 | C15 | C13 | O1 | 179.2° | 179.7° |
| N4 | C15 | C13 | N3 | 179.5° | 0.3° |
| C15 | N4 | C16 | H3 | 50.8° | 35.0° |
| C16 | C18 | C23 | C19 | 170.5° | 179.8° |
| C16 | C18 | C23 | C22 | 166.3° | 180.0° |
| C16 | C18 | C19 | C20 | 167.1° | 179.8° |
| C18 | C16 | N4 | H11 | 108.9° | 25.0° |
| C16 | C18 | C23 | H19 | 13.6° | 0.0° |
| C16 | C18 | C19 | H15 | 12.9° | 0.0° |
| C18 | C16 | C17 | H12 | 50.5° | 175.0° |
| C18 | C16 | C17 | H13 | 68.9° | 65.0° |
| C11 | C14 | N3 | C13 | 0.0° | 0.1° |
| C11 | C14 | N3 | H10 | 180.0° | 179.9° |
| C14 | C11 | C12 | H9 | 178.0° | 179.9° |
| C11 | C14 | N3 | H2 | 180.0° | 179.8° |
| C15 | C13 | N3 | C14 | 177.0° | 180.0° |
| C13 | C15 | N4 | H11 | 13.4° | 0.3° |
| C15 | C13 | C12 | H9 | 4.0° | 0.0° |
| C15 | C13 | N3 | H2 | 3.0° | 0.1° |
| N3 | C13 | C15 | O1 | 0.3° | 180.0° |
| C13 | N3 | C14 | H2 | 180.0° | 179.9° |
| N3 | C13 | C12 | H9 | 177.8° | 179.8° |
| C13 | N3 | C14 | H10 | 180.0° | 180.0° |
| O1 | C15 | N4 | H11 | 165.8° | 180.0° |
| C18 | C23 | C22 | H19 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 3.4° | 0.5° |
| C18 | C23 | C22 | C21 | 1.5° | 0.0° |
| C23 | C18 | C16 | H3 | 157.9° | 20.0° |
| C18 | C23 | C22 | H18 | 178.5° | 180.0° |
| C23 | C18 | C19 | H15 | 176.5° | 179.8° |
| C19 | C18 | C23 | C22 | 4.2° | 0.2° |
| C18 | C19 | C20 | H15 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.0° | 0.5° |
| C19 | C18 | C16 | H3 | 31.7° | 159.8° |
| C19 | C18 | C23 | H19 | 175.8° | 179.7° |
| C18 | C19 | C20 | H16 | 180.0° | 179.7° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 2.0° | 0.0° |
| C23 | C22 | C21 | H17 | 178.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.7° | 0.2° |
| C19 | C20 | C21 | H16 | 180.0° | 179.8° |
| C19 | C20 | C21 | H17 | 177.2° | 179.8° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | H19 | 178.5° | 180.0° |
| C22 | C21 | C20 | H16 | 177.2° | 180.0° |
| C20 | C21 | C22 | H18 | 178.0° | 180.0° |
| C21 | C20 | C19 | H15 | 180.0° | 179.8° |
| H11 | N4 | C16 | H3 | 129.2° | 145.0° |
| H3 | C16 | C17 | H12 | 168.2° | 65.0° |
| H3 | C16 | C17 | H13 | 48.8° | 55.0° |
| H19 | C23 | C22 | H18 | 1.5° | 0.0° |
| H18 | C22 | C21 | H17 | 2.0° | 0.0° |
| H17 | C21 | C20 | H16 | 2.8° | 0.0° |
| H16 | C20 | C19 | H15 | 0.0° | 0.0° |
| H12 | C17 | O2 | H14 | 59.7° | 60.0° |
| H13 | C17 | O2 | H14 | 59.7° | 60.0° |
| H2 | N3 | C14 | H10 | 0.0° | 0.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
