4EK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.55Å | 1.55Å | |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.54Å | 1.57Å | |
| F1 | C2 | sing | 1.35Å | 1.32Å | |
| C7 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C8 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.39Å | 1.32Å | |
| C8 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.41Å | 1.50Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.29Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.46Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.30Å | Aromatic |
| C16 | N19 | doub | 1.33Å | 1.26Å | Aromatic |
| N15 | C21 | sing | 1.37Å | 1.32Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.52Å | |
| C21 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | N27 | doub | 1.33Å | 1.36Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N27 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 105.5° | 101.6° |
| C10 | C11 | N12 | 104.2° | 104.8° |
| C10 | C11 | H2 | 110.8° | 110.4° |
| C10 | C11 | H3 | 110.8° | 110.5° |
| C11 | C10 | H17 | 110.5° | 111.0° |
| C11 | C10 | H18 | 110.4° | 111.0° |
| C10 | C9 | C8 | 104.6° | 102.9° |
| C10 | C9 | H15 | 110.7° | 110.7° |
| C10 | C9 | H16 | 110.7° | 110.9° |
| C9 | C10 | H17 | 110.5° | 111.0° |
| C9 | C10 | H18 | 110.5° | 111.0° |
| C11 | N12 | C8 | 114.0° | 108.7° |
| C11 | N12 | C13 | 123.1° | 125.6° |
| N12 | C11 | H2 | 110.7° | 110.4° |
| N12 | C11 | H3 | 110.8° | 110.4° |
| C9 | C8 | N12 | 103.6° | 107.3° |
| C9 | C8 | C6 | 112.4° | 109.9° |
| C9 | C8 | H14 | 107.9° | 109.9° |
| C8 | C9 | H15 | 110.7° | 110.7° |
| C8 | C9 | H16 | 110.7° | 110.7° |
| F1 | C2 | C7 | 119.9° | 120.0° |
| F1 | C2 | C3 | 118.9° | 120.0° |
| C2 | C7 | C6 | 119.7° | 120.0° |
| C7 | C2 | C3 | 121.2° | 119.9° |
| C2 | C7 | H13 | 120.1° | 120.1° |
| C7 | C6 | C8 | 121.2° | 120.0° |
| C7 | C6 | C5 | 119.0° | 120.0° |
| C6 | C7 | H13 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H1 | 120.4° | 120.0° |
| C8 | N12 | C13 | 122.8° | 125.7° |
| N12 | C8 | C6 | 115.3° | 109.9° |
| N12 | C8 | H14 | 109.1° | 110.0° |
| N12 | C13 | C18 | 121.5° | 119.7° |
| N12 | C13 | N14 | 121.6° | 119.7° |
| C8 | C6 | C5 | 119.7° | 120.0° |
| C6 | C8 | H14 | 108.2° | 109.9° |
| C6 | C5 | C4 | 121.5° | 120.1° |
| C6 | C5 | H12 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | H1 | 120.4° | 120.0° |
| C3 | C4 | H11 | 120.4° | 120.0° |
| C13 | C18 | C17 | 119.8° | 120.0° |
| C18 | C13 | N14 | 116.9° | 120.7° |
| C13 | C18 | H5 | 120.1° | 120.0° |
| C18 | C17 | C16 | 117.2° | 119.3° |
| C18 | C17 | H4 | 121.4° | 120.3° |
| C17 | C18 | H5 | 120.1° | 120.0° |
| C5 | C4 | H11 | 120.4° | 120.0° |
| C4 | C5 | H12 | 119.3° | 119.9° |
| C13 | N14 | N15 | 123.9° | 120.6° |
| C17 | C16 | N15 | 119.9° | 119.2° |
| C17 | C16 | N19 | 128.4° | 132.2° |
| C16 | C17 | H4 | 121.4° | 120.4° |
| N14 | N15 | C16 | 122.2° | 120.2° |
| N14 | N15 | C21 | 129.7° | 132.7° |
| N15 | C16 | N19 | 111.6° | 108.5° |
| C16 | N15 | C21 | 108.1° | 107.1° |
| C16 | N19 | C20 | 108.1° | 109.5° |
| N15 | C21 | C22 | 128.2° | 126.7° |
| N15 | C21 | C20 | 109.9° | 106.7° |
| C24 | C23 | C22 | 120.2° | 119.0° |
| C23 | C24 | C25 | 119.4° | 118.6° |
| C24 | C23 | H7 | 119.9° | 120.5° |
| C23 | C24 | H8 | 120.3° | 120.7° |
| C23 | C22 | C21 | 123.0° | 119.7° |
| C23 | C22 | N27 | 118.8° | 120.5° |
| C22 | C23 | H7 | 119.9° | 120.5° |
| N19 | C20 | C21 | 102.3° | 108.2° |
| N19 | C20 | H6 | 128.9° | 125.9° |
| C22 | C21 | C20 | 121.8° | 126.7° |
| C21 | C22 | N27 | 118.1° | 119.7° |
| C21 | C20 | H6 | 128.9° | 125.9° |
| C24 | C25 | C26 | 118.5° | 119.4° |
| C25 | C24 | H8 | 120.3° | 120.7° |
| C24 | C25 | H9 | 120.8° | 120.3° |
| C22 | N27 | C26 | 122.4° | 121.6° |
| C25 | C26 | N27 | 120.7° | 120.9° |
| C26 | C25 | H9 | 120.7° | 120.3° |
| C25 | C26 | H10 | 119.7° | 119.6° |
| N27 | C26 | H10 | 119.6° | 119.5° |
| H2 | C11 | H3 | 109.5° | 110.4° |
| H15 | C9 | H16 | 109.5° | 110.7° |
| H17 | C10 | H18 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H17 | 119.4° | 118.0° |
| C11 | C10 | C9 | H18 | 119.3° | 118.1° |
| C10 | C11 | N12 | H2 | 119.2° | 118.8° |
| C10 | C11 | N12 | H3 | 119.2° | 118.9° |
| C11 | C10 | C9 | C8 | 28.7° | 35.5° |
| C10 | C11 | N12 | C8 | 6.9° | 24.2° |
| C10 | C11 | N12 | C13 | 175.5° | 155.9° |
| C10 | C11 | H2 | H3 | 122.4° | 122.4° |
| C11 | C10 | C9 | H15 | 147.9° | 153.9° |
| C11 | C10 | C9 | H16 | 90.5° | 82.9° |
| C11 | C10 | H17 | H18 | 121.8° | 123.9° |
| C9 | C10 | C11 | N12 | 22.1° | 37.0° |
| C10 | C9 | C8 | H15 | 119.3° | 118.3° |
| C10 | C9 | C8 | H16 | 119.2° | 118.5° |
| C10 | C9 | C8 | N12 | 24.1° | 22.2° |
| C10 | C9 | C8 | C6 | 101.1° | 141.6° |
| C9 | C10 | C11 | H2 | 97.0° | 155.9° |
| C9 | C10 | C11 | H3 | 141.3° | 81.8° |
| C10 | C9 | C8 | H14 | 139.7° | 97.4° |
| C10 | C9 | H15 | H16 | 122.3° | 123.3° |
| C9 | C10 | H17 | H18 | 121.8° | 123.9° |
| C11 | N12 | C8 | C9 | 10.8° | 1.1° |
| C11 | N12 | C8 | C13 | 177.6° | 179.9° |
| C11 | N12 | C8 | C6 | 112.5° | 118.4° |
| C11 | N12 | C13 | C18 | 2.4° | 0.4° |
| C11 | N12 | C13 | N14 | 175.6° | 180.0° |
| N12 | C11 | H2 | H3 | 122.4° | 122.2° |
| C11 | N12 | C8 | H14 | 125.6° | 120.5° |
| N12 | C11 | C10 | H17 | 97.3° | 155.1° |
| N12 | C11 | C10 | H18 | 141.5° | 81.1° |
| C9 | C8 | C6 | C7 | 84.8° | 78.5° |
| C9 | C8 | N12 | C6 | 123.2° | 119.4° |
| C9 | C8 | N12 | H14 | 114.8° | 119.5° |
| C9 | C8 | N12 | C13 | 166.8° | 179.0° |
| C9 | C8 | C6 | H14 | 119.1° | 121.0° |
| C9 | C8 | C6 | C5 | 96.9° | 101.7° |
| C8 | C9 | H15 | H16 | 122.2° | 123.2° |
| C8 | C9 | C10 | H17 | 90.7° | 153.5° |
| C8 | C9 | C10 | H18 | 148.0° | 82.6° |
| F1 | C2 | C7 | C3 | 178.8° | 179.8° |
| F1 | C2 | C7 | C6 | 178.8° | 179.8° |
| F1 | C2 | C3 | C4 | 179.6° | 179.9° |
| F1 | C2 | C3 | H1 | 0.4° | 0.1° |
| F1 | C2 | C7 | H13 | 1.2° | 0.3° |
| C2 | C7 | C6 | H13 | 180.0° | 179.6° |
| C2 | C7 | C6 | C8 | 179.9° | 179.8° |
| C2 | C7 | C6 | C5 | 1.8° | 0.4° |
| C7 | C2 | C3 | C4 | 1.6° | 0.2° |
| C7 | C2 | C3 | H1 | 178.3° | 179.7° |
| C6 | C7 | C2 | C3 | 2.4° | 0.4° |
| C7 | C6 | C8 | N12 | 33.7° | 39.3° |
| C7 | C6 | C8 | C5 | 178.3° | 179.8° |
| C7 | C6 | C5 | C4 | 0.4° | 0.1° |
| C7 | C6 | C5 | H12 | 179.6° | 179.8° |
| C7 | C6 | C8 | H14 | 156.2° | 160.5° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H11 | 179.8° | 180.0° |
| C3 | C2 | C7 | H13 | 177.6° | 180.0° |
| N12 | C8 | C6 | H14 | 122.5° | 121.2° |
| N12 | C8 | C6 | C5 | 144.6° | 140.5° |
| C8 | N12 | C13 | C18 | 179.7° | 179.7° |
| C8 | N12 | C13 | N14 | 1.7° | 0.1° |
| C8 | N12 | C11 | H2 | 112.2° | 143.0° |
| C8 | N12 | C11 | H3 | 126.1° | 94.8° |
| N12 | C8 | C9 | H15 | 143.3° | 140.5° |
| N12 | C8 | C9 | H16 | 95.2° | 96.3° |
| C13 | N12 | C8 | C6 | 70.0° | 61.5° |
| N12 | C13 | C18 | N14 | 178.1° | 179.6° |
| N12 | C13 | C18 | C17 | 177.3° | 179.7° |
| N12 | C13 | N14 | N15 | 179.0° | 179.7° |
| C13 | N12 | C11 | H2 | 65.3° | 37.1° |
| C13 | N12 | C11 | H3 | 56.4° | 85.1° |
| N12 | C13 | C18 | H5 | 2.7° | 0.3° |
| C13 | N12 | C8 | H14 | 52.0° | 59.6° |
| C8 | C6 | C5 | C4 | 178.7° | 180.0° |
| C8 | C6 | C5 | H12 | 1.3° | 0.0° |
| C8 | C6 | C7 | H13 | 0.1° | 0.2° |
| C6 | C8 | C9 | H15 | 18.2° | 100.0° |
| C6 | C8 | C9 | H16 | 139.7° | 23.1° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H12 | 180.0° | 179.9° |
| C6 | C5 | C4 | H11 | 179.6° | 180.0° |
| C5 | C6 | C7 | H13 | 178.3° | 179.9° |
| C5 | C6 | C8 | H14 | 22.1° | 19.3° |
| C3 | C4 | C5 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | H12 | 179.6° | 180.0° |
| C13 | C18 | C17 | H5 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.4° | 0.0° |
| C18 | C13 | N14 | N15 | 0.9° | 0.0° |
| C13 | C18 | C17 | H4 | 178.6° | 179.9° |
| C17 | C18 | C13 | N14 | 0.8° | 0.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | N15 | 0.5° | 0.1° |
| C18 | C17 | C16 | N19 | 179.4° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C13 | N14 | N15 | C16 | 1.9° | 0.0° |
| C13 | N14 | N15 | C21 | 179.9° | 180.0° |
| N14 | C13 | C18 | H5 | 179.2° | 180.0° |
| C17 | C16 | N15 | N14 | 1.1° | 0.1° |
| C17 | C16 | N15 | N19 | 179.9° | 180.0° |
| C17 | C16 | N15 | C21 | 179.7° | 180.0° |
| C17 | C16 | N19 | C20 | 179.9° | 179.9° |
| C16 | C17 | C18 | H5 | 178.6° | 180.0° |
| N14 | N15 | C16 | C21 | 178.6° | 180.0° |
| N14 | N15 | C16 | N19 | 178.9° | 180.0° |
| N14 | N15 | C21 | C22 | 2.3° | 0.0° |
| N14 | N15 | C21 | C20 | 178.8° | 180.0° |
| N15 | C16 | N19 | C20 | 0.2° | 0.0° |
| C16 | N15 | C21 | C22 | 179.2° | 180.0° |
| C16 | N15 | C21 | C20 | 0.3° | 0.0° |
| N15 | C16 | C17 | H4 | 179.5° | 180.0° |
| N19 | C16 | N15 | C21 | 0.3° | 0.0° |
| C16 | N19 | C20 | C21 | 0.0° | 0.1° |
| N19 | C16 | C17 | H4 | 0.5° | 0.1° |
| C16 | N19 | C20 | H6 | 180.0° | 180.0° |
| N15 | C21 | C22 | C23 | 2.8° | 0.2° |
| N15 | C21 | C20 | N19 | 0.2° | 0.1° |
| N15 | C21 | C22 | C20 | 178.8° | 179.9° |
| N15 | C21 | C22 | N27 | 179.0° | 180.0° |
| N15 | C21 | C20 | H6 | 179.8° | 180.0° |
| C24 | C23 | C22 | H7 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 179.2° | 180.0° |
| C23 | C24 | C25 | H8 | 180.0° | 179.9° |
| C24 | C23 | C22 | N27 | 1.1° | 0.3° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | N27 | 178.2° | 179.7° |
| C23 | C22 | C21 | C20 | 175.9° | 179.7° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C23 | C22 | N27 | C26 | 1.2° | 0.6° |
| C22 | C23 | C24 | H8 | 179.5° | 179.9° |
| N19 | C20 | C21 | C22 | 179.2° | 180.0° |
| N19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C21 | C22 | N27 | C26 | 179.5° | 179.7° |
| C22 | C21 | C20 | H6 | 0.9° | 0.0° |
| C21 | C22 | C23 | H7 | 0.8° | 0.1° |
| C20 | C21 | C22 | N27 | 2.2° | 0.0° |
| C24 | C25 | C26 | H9 | 180.0° | 179.9° |
| C24 | C25 | C26 | N27 | 0.1° | 0.3° |
| C25 | C24 | C23 | H7 | 179.5° | 179.9° |
| C24 | C25 | C26 | H10 | 179.9° | 180.0° |
| C22 | N27 | C26 | C25 | 0.8° | 0.6° |
| N27 | C22 | C23 | H7 | 178.9° | 179.8° |
| C22 | N27 | C26 | H10 | 179.2° | 179.7° |
| C25 | C26 | N27 | H10 | 180.0° | 179.7° |
| C26 | C25 | C24 | H8 | 180.0° | 179.9° |
| N27 | C26 | C25 | H9 | 179.9° | 179.7° |
| H1 | C3 | C4 | H11 | 0.3° | 0.1° |
| H2 | C11 | C10 | H17 | 143.6° | 86.1° |
| H2 | C11 | C10 | H18 | 22.3° | 37.8° |
| H3 | C11 | C10 | H17 | 21.9° | 36.2° |
| H3 | C11 | C10 | H18 | 99.3° | 160.1° |
| H4 | C17 | C18 | H5 | 1.4° | 0.1° |
| H7 | C23 | C24 | H8 | 0.5° | 0.0° |
| H8 | C24 | C25 | H9 | 0.0° | 0.1° |
| H9 | C25 | C26 | H10 | 0.1° | 0.0° |
| H11 | C4 | C5 | H12 | 0.4° | 0.0° |
| H14 | C8 | C9 | H15 | 101.0° | 21.0° |
| H14 | C8 | C9 | H16 | 20.5° | 144.1° |
| H15 | C9 | C10 | H17 | 28.5° | 88.1° |
| H15 | C9 | C10 | H18 | 92.7° | 35.8° |
| H16 | C9 | C10 | H17 | 150.1° | 35.1° |
| H16 | C9 | C10 | H18 | 28.8° | 159.0° |
