6UK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| F | C13 | sing | 1.40Å | 1.32Å | |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.36Å | |
| C5 | N3 | sing | 1.35Å | 1.35Å | |
| C1 | C | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.40Å | 1.41Å | |
| C | C14 | sing | 1.48Å | 1.49Å | |
| C6 | N3 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C13 | F1 | sing | 1.40Å | 1.31Å | |
| C13 | F2 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | N2 | 122.9° | 120.0° |
| O | C5 | N3 | 123.1° | 120.0° |
| C4 | C3 | N | 117.3° | 119.0° |
| C4 | C3 | N1 | 117.0° | 119.0° |
| C3 | C4 | H12 | 109.5° | 109.5° |
| C3 | C4 | H13 | 109.5° | 109.5° |
| C3 | C4 | H14 | 109.5° | 109.5° |
| F | C13 | F1 | 105.2° | 109.5° |
| F | C13 | F2 | 109.1° | 109.5° |
| F | C13 | C12 | 112.8° | 109.4° |
| C3 | N | C2 | 116.3° | 121.1° |
| N | C3 | N1 | 125.7° | 122.1° |
| N | C2 | C1 | 121.5° | 119.1° |
| N | C2 | H1 | 119.3° | 120.5° |
| C3 | N1 | C | 120.0° | 120.8° |
| C2 | C1 | C | 119.2° | 118.2° |
| C2 | C1 | N2 | 120.8° | 120.9° |
| C1 | C2 | H1 | 119.3° | 120.4° |
| N1 | C | C1 | 117.3° | 118.8° |
| N1 | C | C14 | 115.6° | 120.6° |
| C16 | C15 | C14 | 120.7° | 119.9° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C16 | C15 | H5 | 119.6° | 120.1° |
| C15 | C16 | H17 | 119.9° | 119.9° |
| C15 | C14 | C | 120.9° | 120.2° |
| C15 | C14 | C19 | 118.2° | 119.7° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| N2 | C5 | N3 | 114.0° | 120.0° |
| C5 | N2 | C1 | 125.4° | 120.0° |
| C5 | N2 | H11 | 117.3° | 120.0° |
| C5 | N3 | C6 | 122.6° | 120.0° |
| C5 | N3 | H10 | 118.7° | 120.0° |
| C | C1 | N2 | 119.9° | 121.0° |
| C1 | C | C14 | 127.1° | 120.6° |
| C1 | N2 | H11 | 117.3° | 119.9° |
| C | C14 | C19 | 120.8° | 120.1° |
| N3 | C6 | C7 | 114.1° | 109.5° |
| N3 | C6 | H8 | 108.3° | 109.5° |
| N3 | C6 | H9 | 108.3° | 109.5° |
| C6 | N3 | H10 | 118.7° | 120.0° |
| C6 | C7 | C12 | 120.8° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H8 | 108.3° | 109.5° |
| C7 | C6 | H9 | 108.3° | 109.4° |
| F1 | C13 | F2 | 102.3° | 109.5° |
| F1 | C13 | C12 | 113.6° | 109.4° |
| F2 | C13 | C12 | 113.1° | 109.4° |
| C13 | C12 | C7 | 123.9° | 120.0° |
| C13 | C12 | C11 | 116.7° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.2° |
| C16 | C17 | H16 | 120.1° | 119.9° |
| C17 | C16 | H17 | 119.9° | 119.9° |
| C14 | C19 | C18 | 120.9° | 119.8° |
| C14 | C19 | H15 | 119.5° | 120.1° |
| C12 | C7 | C8 | 118.9° | 120.0° |
| C7 | C12 | C11 | 119.5° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H7 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C12 | C11 | H4 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | H6 | 119.9° | 120.0° |
| C18 | C17 | H16 | 120.1° | 119.9° |
| C19 | C18 | H6 | 119.9° | 119.9° |
| C18 | C19 | H15 | 119.6° | 120.1° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H2 | 120.0° | 120.0° |
| C9 | C8 | H7 | 119.5° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H3 | 119.9° | 120.1° |
| C10 | C11 | H4 | 119.7° | 120.0° |
| C10 | C9 | H2 | 120.0° | 120.0° |
| C9 | C10 | H3 | 119.9° | 119.9° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H12 | C4 | H13 | 109.4° | 109.5° |
| H12 | C4 | H14 | 109.4° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | N2 | N3 | 179.2° | 180.0° |
| O | C5 | N2 | C1 | 1.9° | 5.7° |
| O | C5 | N3 | C6 | 8.0° | 0.0° |
| O | C5 | N3 | H10 | 172.0° | 180.0° |
| O | C5 | N2 | H11 | 178.1° | 174.3° |
| C4 | C3 | N | N1 | 179.7° | 179.8° |
| C4 | C3 | N | C2 | 179.5° | 179.7° |
| C4 | C3 | N1 | C | 179.3° | 180.0° |
| C3 | C4 | H12 | H13 | 120.0° | 120.0° |
| C3 | C4 | H12 | H14 | 120.0° | 120.1° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| F | C13 | F1 | F2 | 114.0° | 120.1° |
| F | C13 | F1 | C12 | 123.8° | 119.9° |
| F | C13 | F2 | C12 | 126.4° | 120.0° |
| F | C13 | C12 | C7 | 53.6° | 60.0° |
| F | C13 | C12 | C11 | 125.6° | 120.1° |
| C3 | N | C2 | C1 | 0.5° | 0.5° |
| N | C3 | N1 | C | 1.0° | 0.2° |
| C3 | N | C2 | H1 | 179.5° | 179.8° |
| N | C3 | C4 | H12 | 0.0° | 89.7° |
| N | C3 | C4 | H13 | 120.0° | 30.3° |
| N | C3 | C4 | H14 | 120.0° | 150.2° |
| C2 | N | C3 | N1 | 0.8° | 0.5° |
| N | C2 | C1 | H1 | 180.0° | 179.7° |
| N | C2 | C1 | C | 1.5° | 0.3° |
| N | C2 | C1 | N2 | 175.3° | 179.7° |
| C3 | N1 | C | C1 | 0.1° | 0.0° |
| C3 | N1 | C | C14 | 178.1° | 180.0° |
| N1 | C3 | C4 | H12 | 179.7° | 90.1° |
| N1 | C3 | C4 | H13 | 59.7° | 149.9° |
| N1 | C3 | C4 | H14 | 60.3° | 30.0° |
| C2 | C1 | C | N1 | 1.3° | 0.0° |
| C2 | C1 | N2 | C5 | 108.5° | 17.8° |
| C2 | C1 | C | N2 | 176.9° | 180.0° |
| C2 | C1 | C | C14 | 179.0° | 180.0° |
| C2 | C1 | N2 | H11 | 71.5° | 162.2° |
| N1 | C | C14 | C15 | 48.1° | 43.1° |
| N1 | C | C1 | C14 | 177.7° | 180.0° |
| N1 | C | C1 | N2 | 175.6° | 180.0° |
| N1 | C | C14 | C19 | 131.4° | 137.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C16 | C15 | C14 | C | 179.3° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 179.9° | 179.9° |
| C15 | C14 | C | C1 | 134.2° | 136.9° |
| C15 | C14 | C | C19 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C15 | C14 | C19 | H15 | 179.6° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 179.9° |
| C5 | N2 | C1 | C | 74.7° | 162.2° |
| C5 | N2 | C1 | H11 | 180.0° | 180.0° |
| N2 | C5 | N3 | C6 | 171.2° | 180.0° |
| N2 | C5 | N3 | H10 | 8.7° | 0.0° |
| N3 | C5 | N2 | C1 | 178.9° | 174.3° |
| C5 | N3 | C6 | H10 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 111.6° | 180.0° |
| C5 | N3 | C6 | H8 | 9.1° | 59.9° |
| C5 | N3 | C6 | H9 | 127.7° | 60.0° |
| N3 | C5 | N2 | H11 | 1.1° | 5.7° |
| C1 | C | C14 | C19 | 46.3° | 43.0° |
| C | C1 | C2 | H1 | 178.5° | 180.0° |
| C | C1 | N2 | H11 | 105.3° | 17.8° |
| N2 | C1 | C | C14 | 2.1° | 0.0° |
| N2 | C1 | C2 | H1 | 4.7° | 0.0° |
| C | C14 | C19 | C18 | 179.1° | 180.0° |
| C | C14 | C15 | H5 | 0.7° | 0.3° |
| C | C14 | C19 | H15 | 0.9° | 0.0° |
| N3 | C6 | C7 | H8 | 120.7° | 120.1° |
| N3 | C6 | C7 | H9 | 120.7° | 120.0° |
| N3 | C6 | C7 | C12 | 159.6° | 80.0° |
| N3 | C6 | C7 | C8 | 20.0° | 100.3° |
| N3 | C6 | H8 | H9 | 117.9° | 120.0° |
| C6 | C7 | C12 | C13 | 2.0° | 0.3° |
| C6 | C7 | C12 | C8 | 179.6° | 179.7° |
| C6 | C7 | C12 | C11 | 178.8° | 179.8° |
| C6 | C7 | C8 | C9 | 179.0° | 179.8° |
| C6 | C7 | C8 | H7 | 1.0° | 0.3° |
| C7 | C6 | H8 | H9 | 117.9° | 119.9° |
| C7 | C6 | N3 | H10 | 68.4° | 0.0° |
| F1 | C13 | F2 | C12 | 122.5° | 120.0° |
| F1 | C13 | C12 | C7 | 173.2° | 180.0° |
| F1 | C13 | C12 | C11 | 6.0° | 0.1° |
| F2 | C13 | C12 | C7 | 70.8° | 60.0° |
| F2 | C13 | C12 | C11 | 110.0° | 119.9° |
| C13 | C12 | C7 | C11 | 179.2° | 179.9° |
| C13 | C12 | C7 | C8 | 178.4° | 180.0° |
| C13 | C12 | C11 | C10 | 178.8° | 180.0° |
| C13 | C12 | C11 | H4 | 1.2° | 0.1° |
| C16 | C17 | C18 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 179.7° |
| C16 | C17 | C18 | H6 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C14 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C14 | C15 | H5 | 179.8° | 179.7° |
| C14 | C19 | C18 | H6 | 179.6° | 180.0° |
| C12 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C12 | C11 | C10 | 0.4° | 0.1° |
| C7 | C12 | C11 | H4 | 179.6° | 180.0° |
| C12 | C7 | C8 | H7 | 179.5° | 180.0° |
| C12 | C7 | C6 | H8 | 79.8° | 160.0° |
| C12 | C7 | C6 | H9 | 38.9° | 40.0° |
| C8 | C7 | C12 | C11 | 0.8° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H8 | 100.6° | 19.8° |
| C8 | C7 | C6 | H9 | 140.7° | 139.7° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C12 | C11 | C10 | H3 | 179.8° | 180.0° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 179.6° | 180.0° |
| C18 | C17 | C16 | H17 | 179.9° | 180.0° |
| C19 | C18 | C17 | H16 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H2 | 180.0° | 179.9° |
| C8 | C9 | C10 | H3 | 179.6° | 180.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | H2 | 179.6° | 180.0° |
| C9 | C10 | C11 | H4 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| H2 | C9 | C10 | H3 | 0.4° | 0.1° |
| H2 | C9 | C8 | H7 | 0.0° | 0.1° |
| H3 | C10 | C11 | H4 | 0.1° | 0.0° |
| H5 | C15 | C16 | H17 | 0.1° | 0.3° |
| H6 | C18 | C19 | H15 | 0.4° | 0.0° |
| H6 | C18 | C17 | H16 | 0.1° | 0.1° |
| H8 | C6 | N3 | H10 | 170.9° | 120.0° |
| H9 | C6 | N3 | H10 | 52.3° | 120.0° |
| H12 | C4 | H13 | H14 | 119.9° | 120.0° |
| H16 | C17 | C16 | H17 | 0.1° | 0.1° |
