5IE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C10 | sing | 1.35Å | 1.36Å | |
| O1 | C11 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C10 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C17 | doub | 1.21Å | 1.22Å | |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C7 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | N4 | sing | 1.40Å | 1.42Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N4 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C19 | C21 | sing | 1.53Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | O3 | doub | 1.21Å | 1.22Å | |
| C20 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C22 | sing | 1.40Å | 1.42Å | |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | F2 | sing | 1.35Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C16 | C15 | 119.4° | 120.0° |
| F1 | C16 | C11 | 118.4° | 120.0° |
| C15 | C16 | C11 | 122.2° | 120.0° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C16 | C15 | H6 | 120.6° | 120.1° |
| C16 | C11 | O1 | 120.5° | 120.0° |
| C16 | C11 | C12 | 119.2° | 120.0° |
| C10 | O1 | C11 | 120.3° | 118.0° |
| O1 | C10 | N3 | 116.2° | 120.5° |
| O1 | C10 | C9 | 121.0° | 120.5° |
| O1 | C11 | C12 | 120.3° | 120.0° |
| C15 | C14 | N4 | 123.2° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | H6 | 120.6° | 120.0° |
| C10 | N3 | C7 | 117.5° | 120.6° |
| N3 | C10 | C9 | 122.8° | 119.0° |
| N3 | C7 | N1 | 119.0° | 119.2° |
| N3 | C7 | N2 | 124.6° | 121.6° |
| C10 | C9 | C8 | 115.8° | 118.5° |
| C10 | C9 | H19 | 122.1° | 120.7° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C1 | C6 | H3 | 120.0° | 120.0° |
| C6 | C1 | H11 | 119.7° | 120.0° |
| C6 | C5 | N1 | 118.1° | 120.1° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C5 | C6 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C2 | C1 | H11 | 119.7° | 119.9° |
| C1 | C2 | H15 | 120.1° | 119.9° |
| O2 | C17 | N4 | 124.7° | 120.0° |
| O2 | C17 | C18 | 120.8° | 120.0° |
| C7 | N1 | C5 | 131.0° | 120.0° |
| N1 | C7 | N2 | 116.4° | 119.2° |
| C7 | N1 | H1 | 114.5° | 120.0° |
| N1 | C5 | C4 | 122.9° | 120.1° |
| C5 | N1 | H1 | 114.5° | 120.0° |
| C7 | N2 | C8 | 115.8° | 120.9° |
| C5 | C4 | C3 | 120.4° | 119.9° |
| C5 | C4 | H2 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.1° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C9 | C8 | N2 | 123.5° | 119.2° |
| C9 | C8 | H4 | 118.2° | 120.3° |
| C8 | C9 | H19 | 122.1° | 120.7° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C3 | C2 | H15 | 120.1° | 119.9° |
| C2 | C3 | H18 | 119.9° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C4 | C3 | H18 | 119.9° | 119.9° |
| N2 | C8 | H4 | 118.3° | 120.4° |
| N4 | C14 | C13 | 117.1° | 120.0° |
| C14 | N4 | C17 | 128.1° | 120.0° |
| C14 | N4 | H20 | 116.0° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H5 | 119.8° | 120.0° |
| N4 | C17 | C18 | 114.5° | 120.0° |
| C17 | N4 | H20 | 115.9° | 120.0° |
| C17 | C18 | C19 | 114.3° | 117.5° |
| C17 | C18 | C21 | 115.0° | 117.5° |
| C17 | C18 | C20 | 119.1° | 115.5° |
| C21 | C19 | C18 | 61.1° | 60.0° |
| C19 | C21 | C18 | 60.9° | 60.0° |
| C19 | C21 | H7 | 119.9° | 117.5° |
| C19 | C21 | H8 | 119.9° | 117.5° |
| C21 | C19 | H13 | 119.8° | 117.5° |
| C21 | C19 | H14 | 119.8° | 117.5° |
| C19 | C18 | C21 | 58.0° | 60.0° |
| C19 | C18 | C20 | 118.6° | 117.5° |
| C18 | C19 | H13 | 119.8° | 117.5° |
| C18 | C19 | H14 | 119.8° | 117.5° |
| C12 | C13 | H5 | 119.8° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C21 | C18 | C20 | 117.2° | 117.5° |
| C18 | C21 | H7 | 119.9° | 117.5° |
| C18 | C21 | H8 | 119.9° | 117.5° |
| C18 | C20 | O3 | 120.9° | 120.0° |
| C18 | C20 | N5 | 116.9° | 120.1° |
| O3 | C20 | N5 | 122.2° | 119.9° |
| C20 | N5 | C22 | 121.8° | 120.1° |
| C20 | N5 | H21 | 119.1° | 120.0° |
| N5 | C22 | C27 | 119.4° | 120.0° |
| N5 | C22 | C23 | 120.4° | 120.0° |
| C22 | N5 | H21 | 119.1° | 120.0° |
| C27 | C22 | C23 | 120.1° | 119.9° |
| C22 | C27 | C26 | 120.0° | 120.0° |
| C22 | C27 | H17 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H16 | 120.1° | 120.0° |
| C27 | C26 | C25 | 118.2° | 120.0° |
| C27 | C26 | H10 | 120.9° | 120.0° |
| C26 | C27 | H17 | 120.0° | 120.0° |
| C23 | C24 | C25 | 118.4° | 120.0° |
| C23 | C24 | H9 | 120.8° | 120.0° |
| C24 | C23 | H16 | 120.1° | 120.0° |
| C26 | C25 | C24 | 123.5° | 120.1° |
| C26 | C25 | F2 | 118.0° | 120.0° |
| C25 | C26 | H10 | 120.9° | 120.0° |
| C24 | C25 | F2 | 118.5° | 119.9° |
| C25 | C24 | H9 | 120.8° | 120.0° |
| H7 | C21 | H8 | 109.4° | 115.6° |
| H13 | C19 | H14 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C16 | C15 | C11 | 179.2° | 179.6° |
| F1 | C16 | C11 | O1 | 0.1° | 0.1° |
| F1 | C16 | C15 | C14 | 179.7° | 180.0° |
| F1 | C16 | C11 | C12 | 178.6° | 180.0° |
| F1 | C16 | C15 | H6 | 0.3° | 0.1° |
| C15 | C16 | C11 | O1 | 179.3° | 179.7° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.6° | 0.3° |
| C16 | C15 | C14 | N4 | 179.1° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.1° |
| C16 | C11 | O1 | C10 | 122.3° | 77.5° |
| C16 | C11 | O1 | C12 | 178.7° | 179.9° |
| C11 | C16 | C15 | C14 | 0.5° | 0.4° |
| C16 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C16 | C15 | H6 | 179.5° | 179.7° |
| C16 | C11 | C12 | H12 | 179.0° | 180.0° |
| O1 | C10 | N3 | C9 | 180.0° | 179.9° |
| O1 | C10 | N3 | C7 | 179.5° | 180.0° |
| C10 | O1 | C11 | C12 | 56.4° | 102.5° |
| O1 | C10 | C9 | C8 | 179.8° | 180.0° |
| O1 | C10 | C9 | H19 | 0.2° | 0.1° |
| C11 | O1 | C10 | N3 | 151.9° | 5.3° |
| C11 | O1 | C10 | C9 | 28.1° | 174.8° |
| O1 | C11 | C12 | C13 | 179.7° | 180.0° |
| O1 | C11 | C12 | H12 | 0.3° | 0.1° |
| C15 | C14 | N4 | C13 | 177.9° | 179.9° |
| C15 | C14 | N4 | C17 | 7.5° | 149.9° |
| C15 | C14 | C13 | C12 | 0.9° | 0.2° |
| C15 | C14 | C13 | H5 | 179.1° | 180.0° |
| C15 | C14 | N4 | H20 | 172.5° | 30.0° |
| C10 | N3 | C7 | N1 | 179.5° | 179.9° |
| C10 | N3 | C7 | N2 | 1.8° | 0.0° |
| N3 | C10 | C9 | C8 | 0.2° | 0.1° |
| N3 | C10 | C9 | H19 | 179.8° | 180.0° |
| C7 | N3 | C10 | C9 | 0.6° | 0.1° |
| N3 | C7 | N1 | N2 | 178.8° | 179.9° |
| N3 | C7 | N1 | C5 | 17.2° | 175.0° |
| N3 | C7 | N2 | C8 | 2.5° | 0.0° |
| N3 | C7 | N1 | H1 | 162.9° | 4.7° |
| C10 | C9 | C8 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | N2 | 1.0° | 0.0° |
| C10 | C9 | C8 | H4 | 178.9° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | H11 | 180.0° | 179.9° |
| C1 | C6 | C5 | N1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H15 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | C5 | N1 | C7 | 176.0° | 38.2° |
| C6 | C5 | N1 | C4 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C6 | C5 | N1 | H1 | 4.0° | 141.5° |
| C6 | C5 | C4 | H2 | 179.5° | 179.7° |
| C5 | C6 | C1 | H11 | 179.8° | 180.0° |
| C1 | C2 | C3 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | H3 | 179.8° | 179.9° |
| C1 | C2 | C3 | H18 | 179.5° | 179.7° |
| O2 | C17 | N4 | C14 | 5.5° | 4.4° |
| O2 | C17 | N4 | C18 | 179.9° | 180.0° |
| O2 | C17 | C18 | C19 | 29.9° | 59.3° |
| O2 | C17 | C18 | C21 | 34.6° | 9.4° |
| O2 | C17 | C18 | C20 | 178.5° | 155.1° |
| O2 | C17 | N4 | H20 | 174.5° | 175.7° |
| C7 | N1 | C5 | H1 | 180.0° | 179.7° |
| C7 | N1 | C5 | C4 | 4.3° | 141.8° |
| N1 | C7 | N2 | C8 | 178.7° | 180.0° |
| C5 | N1 | C7 | N2 | 164.0° | 5.1° |
| N1 | C5 | C4 | C3 | 179.8° | 179.9° |
| N1 | C5 | C4 | H2 | 0.1° | 0.3° |
| N1 | C5 | C6 | H3 | 0.0° | 0.0° |
| C7 | N2 | C8 | C9 | 2.1° | 0.0° |
| N2 | C7 | N1 | H1 | 16.0° | 175.3° |
| C7 | N2 | C8 | H4 | 177.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | N1 | H1 | 175.7° | 38.5° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | H18 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C9 | C8 | N2 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H18 | 180.0° | 179.7° |
| C2 | C3 | C4 | H2 | 179.4° | 179.7° |
| C3 | C2 | C1 | H11 | 179.7° | 180.0° |
| C4 | C3 | C2 | H15 | 179.5° | 180.0° |
| N2 | C8 | C9 | H19 | 178.9° | 180.0° |
| C14 | N4 | C17 | H20 | 180.0° | 179.9° |
| C14 | N4 | C17 | C18 | 174.7° | 175.6° |
| N4 | C14 | C13 | C12 | 178.9° | 179.7° |
| N4 | C14 | C13 | H5 | 1.1° | 0.1° |
| N4 | C14 | C15 | H6 | 0.9° | 0.0° |
| C13 | C14 | N4 | C17 | 174.6° | 30.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C13 | C14 | C15 | H6 | 178.7° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.7° |
| C13 | C14 | N4 | H20 | 5.4° | 149.9° |
| N4 | C17 | C18 | C19 | 150.2° | 120.7° |
| N4 | C17 | C18 | C21 | 145.3° | 170.6° |
| N4 | C17 | C18 | C20 | 1.6° | 24.9° |
| C17 | C18 | C21 | C19 | 104.2° | 107.5° |
| C17 | C18 | C19 | C20 | 148.8° | 144.9° |
| C17 | C18 | C21 | C20 | 147.5° | 145.0° |
| C17 | C18 | C20 | O3 | 1.8° | 126.3° |
| C17 | C18 | C20 | N5 | 177.9° | 53.7° |
| C17 | C18 | C21 | H7 | 146.1° | 0.0° |
| C17 | C18 | C21 | H8 | 5.6° | 145.1° |
| C17 | C18 | C19 | H13 | 4.4° | 0.1° |
| C17 | C18 | C19 | H14 | 144.9° | 145.0° |
| C18 | C17 | N4 | H20 | 5.3° | 4.4° |
| C21 | C19 | C18 | H13 | 109.8° | 107.4° |
| C21 | C19 | C18 | H14 | 109.8° | 107.5° |
| C19 | C21 | C18 | H7 | 109.7° | 107.4° |
| C19 | C21 | C18 | H8 | 109.7° | 107.5° |
| C21 | C19 | C18 | C20 | 105.9° | 107.5° |
| C19 | C21 | H7 | H8 | 144.2° | 145.7° |
| C21 | C19 | H13 | H14 | 144.2° | 145.7° |
| C19 | C18 | C20 | O3 | 149.1° | 88.1° |
| C19 | C18 | C20 | N5 | 30.6° | 91.9° |
| C18 | C19 | H13 | H14 | 144.1° | 145.8° |
| C21 | C18 | C20 | O3 | 144.3° | 19.4° |
| C21 | C18 | C20 | N5 | 35.9° | 160.6° |
| C18 | C21 | H7 | H8 | 144.3° | 145.7° |
| C18 | C20 | O3 | N5 | 179.7° | 180.0° |
| C18 | C20 | N5 | C22 | 178.5° | 176.1° |
| C20 | C18 | C21 | H7 | 1.4° | 145.0° |
| C20 | C18 | C21 | H8 | 142.0° | 0.0° |
| C20 | C18 | C19 | H13 | 144.3° | 145.1° |
| C20 | C18 | C19 | H14 | 3.9° | 0.0° |
| C18 | C20 | N5 | H21 | 1.5° | 3.9° |
| O3 | C20 | N5 | C22 | 1.2° | 4.0° |
| O3 | C20 | N5 | H21 | 178.8° | 176.1° |
| C20 | N5 | C22 | H21 | 180.0° | 179.9° |
| C20 | N5 | C22 | C27 | 51.5° | 135.1° |
| C20 | N5 | C22 | C23 | 124.8° | 45.1° |
| N5 | C22 | C27 | C23 | 176.4° | 179.7° |
| N5 | C22 | C27 | C26 | 177.7° | 179.7° |
| N5 | C22 | C23 | C24 | 177.2° | 179.8° |
| N5 | C22 | C23 | H16 | 2.8° | 0.3° |
| N5 | C22 | C27 | H17 | 2.3° | 0.2° |
| C22 | C27 | C26 | H17 | 180.0° | 180.0° |
| C27 | C22 | C23 | C24 | 0.9° | 0.0° |
| C22 | C27 | C26 | C25 | 1.1° | 0.0° |
| C22 | C27 | C26 | H10 | 179.0° | 180.0° |
| C27 | C22 | C23 | H16 | 179.1° | 180.0° |
| C27 | C22 | N5 | H21 | 128.5° | 44.9° |
| C23 | C22 | C27 | C26 | 1.3° | 0.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H9 | 179.8° | 180.0° |
| C23 | C22 | C27 | H17 | 178.7° | 180.0° |
| C23 | C22 | N5 | H21 | 55.2° | 134.8° |
| C27 | C26 | C25 | H10 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C27 | C26 | C25 | F2 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | F2 | 179.7° | 180.0° |
| C26 | C25 | C24 | F2 | 179.6° | 180.0° |
| C26 | C25 | C24 | H9 | 179.9° | 180.0° |
| C25 | C26 | C27 | H17 | 178.9° | 180.0° |
| C24 | C25 | C26 | H10 | 179.6° | 180.0° |
| C25 | C24 | C23 | H16 | 179.7° | 179.9° |
| F2 | C25 | C24 | H9 | 0.3° | 0.0° |
| F2 | C25 | C26 | H10 | 0.1° | 0.0° |
| H2 | C4 | C3 | H18 | 0.6° | 0.1° |
| H3 | C6 | C1 | H11 | 0.2° | 0.0° |
| H4 | C8 | C9 | H19 | 1.1° | 0.0° |
| H5 | C13 | C12 | H12 | 0.2° | 0.1° |
| H7 | C21 | C19 | H13 | 140.5° | 0.0° |
| H7 | C21 | C19 | H14 | 0.0° | 145.0° |
| H8 | C21 | C19 | H13 | 0.0° | 145.0° |
| H8 | C21 | C19 | H14 | 140.5° | 0.0° |
| H9 | C24 | C23 | H16 | 0.2° | 0.0° |
| H10 | C26 | C27 | H17 | 1.0° | 0.0° |
| H11 | C1 | C2 | H15 | 0.3° | 0.1° |
| H15 | C2 | C3 | H18 | 0.5° | 0.3° |
