5U8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C13 | sing | 1.40Å | 1.41Å | |
| N3 | C15 | doub | 1.30Å | 1.31Å | |
| N3 | C14 | sing | 1.35Å | 1.38Å | |
| C15 | N4 | sing | 1.36Å | 1.35Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| N4 | C16 | sing | 1.36Å | 1.36Å | |
| N5 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | O | doub | 1.22Å | 1.23Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | C4 | 118.6° | 120.0° |
| F | C5 | C6 | 118.5° | 120.0° |
| C4 | C5 | C6 | 122.9° | 120.0° |
| C5 | C4 | C3 | 118.2° | 119.9° |
| C5 | C4 | H5 | 120.9° | 120.0° |
| C5 | C6 | C7 | 118.2° | 120.0° |
| C5 | C6 | H6 | 120.9° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C3 | C4 | H5 | 120.9° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C7 | C6 | H6 | 120.9° | 120.0° |
| C6 | C7 | H9 | 119.5° | 120.0° |
| C3 | C2 | C7 | 118.5° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C2 | C3 | H4 | 119.5° | 120.0° |
| C7 | C2 | C1 | 120.8° | 120.0° |
| C2 | C7 | H9 | 119.4° | 120.0° |
| C2 | C1 | N | 114.4° | 109.5° |
| C2 | C1 | H7 | 108.2° | 109.5° |
| C2 | C1 | H8 | 108.2° | 109.5° |
| C1 | N | C | 110.7° | 111.0° |
| C1 | N | C8 | 111.3° | 111.0° |
| N | C1 | H7 | 108.2° | 109.4° |
| N | C1 | H8 | 108.2° | 109.5° |
| C | N | C8 | 110.6° | 111.1° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.4° | 109.5° |
| N | C8 | C9 | 112.4° | 109.5° |
| N | C8 | H1 | 108.7° | 109.4° |
| N | C8 | H2 | 108.7° | 109.5° |
| C8 | C9 | C10 | 112.6° | 109.5° |
| C9 | C8 | H1 | 108.7° | 109.5° |
| C9 | C8 | H2 | 108.8° | 109.5° |
| C8 | C9 | H10 | 108.7° | 109.5° |
| C8 | C9 | H11 | 108.7° | 109.5° |
| C9 | C10 | C12 | 128.6° | 126.0° |
| C9 | C10 | C11 | 127.5° | 126.0° |
| C10 | C9 | H10 | 108.7° | 109.4° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| C12 | C10 | C11 | 103.9° | 108.0° |
| C10 | C12 | N2 | 112.4° | 108.4° |
| C10 | C12 | H13 | 123.8° | 125.8° |
| C10 | C11 | N1 | 107.1° | 107.6° |
| C10 | C11 | H12 | 126.5° | 126.2° |
| C12 | N2 | N1 | 104.6° | 108.3° |
| N2 | C12 | H13 | 123.8° | 125.8° |
| C11 | N1 | N2 | 111.9° | 107.7° |
| C11 | N1 | C13 | 127.9° | 126.1° |
| N1 | C11 | H12 | 126.4° | 126.2° |
| N2 | N1 | C13 | 120.2° | 126.1° |
| N1 | C13 | C14 | 120.8° | 120.0° |
| N1 | C13 | N5 | 113.2° | 120.1° |
| C15 | N3 | C14 | 115.9° | 121.5° |
| N3 | C15 | N4 | 125.2° | 123.5° |
| N3 | C15 | H14 | 117.4° | 118.2° |
| N3 | C14 | C13 | 122.3° | 122.5° |
| N3 | C14 | C17 | 122.9° | 119.0° |
| C15 | N4 | C16 | 123.1° | 120.6° |
| C15 | N4 | H3 | 118.5° | 119.7° |
| N4 | C15 | H14 | 117.4° | 118.3° |
| C14 | C13 | N5 | 125.8° | 119.9° |
| C13 | C14 | C17 | 114.9° | 118.5° |
| C13 | N5 | C19 | 116.4° | 122.7° |
| C14 | C17 | C16 | 118.5° | 118.2° |
| C14 | C17 | C18 | 120.7° | 118.9° |
| N4 | C16 | C17 | 114.6° | 117.2° |
| N4 | C16 | O | 122.2° | 121.3° |
| C16 | N4 | H3 | 118.4° | 119.7° |
| N5 | C19 | C18 | 124.1° | 121.5° |
| N5 | C19 | H16 | 118.0° | 119.3° |
| C16 | C17 | C18 | 120.8° | 122.8° |
| C17 | C16 | O | 123.2° | 121.5° |
| C17 | C18 | C19 | 118.0° | 118.5° |
| C17 | C18 | H15 | 121.0° | 120.8° |
| C19 | C18 | H15 | 121.0° | 120.7° |
| C18 | C19 | H16 | 117.9° | 119.2° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C5 | C4 | C6 | 179.6° | 180.0° |
| F | C5 | C4 | C3 | 179.4° | 180.0° |
| F | C5 | C6 | C7 | 179.4° | 179.7° |
| F | C5 | C4 | H5 | 0.5° | 0.0° |
| F | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.5° |
| C6 | C7 | C2 | H9 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 179.8° | 179.7° |
| C3 | C2 | C7 | C1 | 179.9° | 179.7° |
| C3 | C2 | C1 | N | 110.7° | 90.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 128.5° | 150.0° |
| C3 | C2 | C1 | H8 | 10.0° | 30.0° |
| C3 | C2 | C7 | H9 | 179.8° | 180.0° |
| C7 | C2 | C1 | N | 69.4° | 89.7° |
| C7 | C2 | C3 | H4 | 179.8° | 179.7° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C7 | C2 | C1 | H7 | 51.4° | 30.3° |
| C7 | C2 | C1 | H8 | 169.9° | 150.3° |
| C2 | C1 | N | H7 | 120.7° | 120.0° |
| C2 | C1 | N | H8 | 120.7° | 120.1° |
| C2 | C1 | N | C | 62.9° | 66.0° |
| C2 | C1 | N | C8 | 173.7° | 170.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C2 | C1 | H7 | H8 | 117.7° | 120.0° |
| C1 | C2 | C7 | H9 | 0.2° | 0.3° |
| C1 | N | C | C8 | 123.8° | 124.0° |
| C1 | N | C8 | C9 | 173.3° | 170.0° |
| C1 | N | C8 | H1 | 52.8° | 70.0° |
| C1 | N | C8 | H2 | 66.3° | 50.0° |
| N | C1 | H7 | H8 | 117.8° | 120.0° |
| C1 | N | C | H18 | 180.0° | 60.0° |
| C1 | N | C | H19 | 60.0° | 180.0° |
| C1 | N | C | H20 | 60.0° | 60.1° |
| C | N | C8 | C9 | 63.3° | 66.0° |
| C | N | C8 | H1 | 176.3° | 53.9° |
| C | N | C8 | H2 | 57.2° | 173.9° |
| C | N | C1 | H7 | 176.3° | 174.0° |
| C | N | C1 | H8 | 57.8° | 54.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 120.1° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C8 | C9 | H1 | 120.4° | 120.0° |
| N | C8 | C9 | H2 | 120.4° | 120.1° |
| N | C8 | C9 | C10 | 175.2° | 180.0° |
| N | C8 | H1 | H2 | 118.6° | 120.0° |
| C8 | N | C1 | H7 | 52.9° | 50.0° |
| C8 | N | C1 | H8 | 65.6° | 70.0° |
| N | C8 | C9 | H10 | 64.3° | 60.0° |
| N | C8 | C9 | H11 | 54.7° | 60.0° |
| C8 | N | C | H18 | 56.2° | 176.0° |
| C8 | N | C | H19 | 63.8° | 56.0° |
| C8 | N | C | H20 | 176.2° | 63.9° |
| C8 | C9 | C10 | H10 | 120.5° | 120.0° |
| C8 | C9 | C10 | H11 | 120.5° | 120.0° |
| C8 | C9 | C10 | C12 | 84.7° | 90.0° |
| C8 | C9 | C10 | C11 | 93.7° | 89.9° |
| C9 | C8 | H1 | H2 | 118.7° | 120.0° |
| C8 | C9 | H10 | H11 | 118.6° | 120.0° |
| C9 | C10 | C12 | C11 | 178.7° | 179.9° |
| C9 | C10 | C12 | N2 | 178.4° | 179.9° |
| C9 | C10 | C11 | N1 | 178.2° | 179.8° |
| C10 | C9 | C8 | H1 | 54.8° | 60.0° |
| C10 | C9 | C8 | H2 | 64.4° | 60.0° |
| C10 | C9 | H10 | H11 | 118.6° | 120.0° |
| C9 | C10 | C11 | H12 | 1.8° | 0.2° |
| C9 | C10 | C12 | H13 | 1.6° | 0.0° |
| C10 | C12 | N2 | H13 | 180.0° | 180.0° |
| C12 | C10 | C11 | N1 | 0.5° | 0.1° |
| C10 | C12 | N2 | N1 | 0.1° | 0.2° |
| C12 | C10 | C9 | H10 | 154.8° | 30.1° |
| C12 | C10 | C9 | H11 | 35.8° | 150.1° |
| C12 | C10 | C11 | H12 | 179.5° | 179.8° |
| C11 | C10 | C12 | N2 | 0.3° | 0.0° |
| C10 | C11 | N1 | H12 | 180.0° | 180.0° |
| C10 | C11 | N1 | N2 | 0.6° | 0.2° |
| C10 | C11 | N1 | C13 | 176.7° | 180.0° |
| C11 | C10 | C9 | H10 | 26.7° | 150.0° |
| C11 | C10 | C9 | H11 | 145.8° | 30.0° |
| C11 | C10 | C12 | H13 | 179.7° | 180.0° |
| C12 | N2 | N1 | C11 | 0.4° | 0.2° |
| C12 | N2 | N1 | C13 | 177.1° | 180.0° |
| C11 | N1 | N2 | C13 | 177.5° | 179.7° |
| C11 | N1 | C13 | C14 | 13.3° | 155.0° |
| C11 | N1 | C13 | N5 | 172.0° | 25.0° |
| N2 | N1 | C13 | C14 | 163.8° | 25.3° |
| N2 | N1 | C13 | N5 | 10.9° | 154.7° |
| N2 | N1 | C11 | H12 | 179.4° | 179.8° |
| N1 | N2 | C12 | H13 | 180.0° | 179.8° |
| N1 | C13 | C14 | N3 | 9.6° | 0.1° |
| N1 | C13 | C14 | N5 | 174.0° | 180.0° |
| N1 | C13 | C14 | C17 | 171.1° | 180.0° |
| N1 | C13 | N5 | C19 | 172.2° | 180.0° |
| C13 | N1 | C11 | H12 | 3.3° | 0.0° |
| N3 | C15 | N4 | H14 | 180.0° | 180.0° |
| C15 | N3 | C14 | C13 | 179.4° | 179.8° |
| C15 | N3 | C14 | C17 | 0.2° | 0.3° |
| N3 | C15 | N4 | C16 | 0.5° | 0.1° |
| N3 | C15 | N4 | H3 | 179.5° | 179.8° |
| C14 | N3 | C15 | N4 | 0.7° | 0.0° |
| N3 | C14 | C13 | C17 | 179.2° | 179.9° |
| N3 | C14 | C13 | N5 | 176.3° | 179.9° |
| N3 | C14 | C17 | C16 | 1.3° | 0.5° |
| N3 | C14 | C17 | C18 | 177.7° | 179.9° |
| C14 | N3 | C15 | H14 | 179.3° | 180.0° |
| C15 | N4 | C16 | H3 | 180.0° | 179.7° |
| C15 | N4 | C16 | C17 | 0.6° | 0.3° |
| C15 | N4 | C16 | O | 177.7° | 179.7° |
| C14 | C13 | N5 | C19 | 2.2° | 0.0° |
| C13 | C14 | C17 | C16 | 179.5° | 179.6° |
| C13 | C14 | C17 | C18 | 1.6° | 0.0° |
| N5 | C13 | C14 | C17 | 2.9° | 0.0° |
| C13 | N5 | C19 | C18 | 0.1° | 0.0° |
| C13 | N5 | C19 | H16 | 179.9° | 180.0° |
| C14 | C17 | C16 | N4 | 1.4° | 0.5° |
| C14 | C17 | C16 | C18 | 179.0° | 179.5° |
| C14 | C17 | C16 | O | 176.8° | 179.5° |
| C14 | C17 | C18 | C19 | 0.2° | 0.0° |
| C14 | C17 | C18 | H15 | 179.8° | 180.0° |
| N4 | C16 | C17 | O | 178.2° | 180.0° |
| N4 | C16 | C17 | C18 | 177.6° | 180.0° |
| C16 | N4 | C15 | H14 | 179.5° | 180.0° |
| N5 | C19 | C18 | C17 | 1.1° | 0.0° |
| N5 | C19 | C18 | H16 | 180.0° | 180.0° |
| N5 | C19 | C18 | H15 | 178.9° | 180.0° |
| C16 | C17 | C18 | C19 | 178.7° | 179.5° |
| C17 | C16 | N4 | H3 | 179.4° | 180.0° |
| C16 | C17 | C18 | H15 | 1.3° | 0.5° |
| C18 | C17 | C16 | O | 4.2° | 0.0° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 179.0° | 180.0° |
| O | C16 | N4 | H3 | 2.4° | 0.0° |
| H1 | C8 | C9 | H10 | 175.2° | 60.0° |
| H1 | C8 | C9 | H11 | 65.7° | 180.0° |
| H2 | C8 | C9 | H10 | 56.1° | 180.0° |
| H2 | C8 | C9 | H11 | 175.2° | 60.0° |
| H3 | N4 | C15 | H14 | 0.5° | 0.3° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H6 | C6 | C7 | H9 | 0.1° | 0.3° |
| H15 | C18 | C19 | H16 | 1.0° | 0.0° |
| H18 | C | H19 | H20 | 120.0° | 119.9° |
