3K3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C19 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | F1 | sing | 1.40Å | 1.32Å | |
| C19 | F2 | sing | 1.40Å | 1.33Å | |
| C18 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | N | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| N | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | O2 | sing | 1.43Å | 1.45Å | |
| C9 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| O2 | C8 | sing | 1.36Å | 1.37Å | |
| C14 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| C22 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.50Å | 1.51Å | |
| C3 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C24 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C24 | N3 | sing | 1.39Å | 1.35Å | |
| C1 | C | sing | 1.50Å | 1.52Å | |
| N3 | C | sing | 1.34Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C19 | C18 | 111.8° | 109.5° |
| F | C19 | F1 | 108.4° | 109.5° |
| F | C19 | F2 | 110.5° | 109.5° |
| C16 | C17 | C18 | 120.3° | 120.4° |
| C17 | C16 | C15 | 119.9° | 119.7° |
| C16 | C17 | H1 | 119.8° | 119.8° |
| C17 | C16 | H2 | 120.0° | 120.2° |
| C17 | C18 | C19 | 122.8° | 119.7° |
| C17 | C18 | C20 | 119.3° | 120.7° |
| C18 | C17 | H1 | 119.9° | 119.7° |
| C16 | C15 | N | 133.1° | 134.2° |
| C16 | C15 | C21 | 120.0° | 119.8° |
| C15 | C16 | H2 | 120.1° | 120.1° |
| C18 | C19 | F1 | 109.1° | 109.5° |
| C18 | C19 | F2 | 109.0° | 109.5° |
| C19 | C18 | C20 | 117.9° | 119.6° |
| F1 | C19 | F2 | 107.9° | 109.4° |
| C18 | C20 | C21 | 120.6° | 119.9° |
| C18 | C20 | H3 | 119.7° | 120.1° |
| N | C15 | C21 | 106.9° | 106.0° |
| C15 | N | C14 | 108.7° | 107.3° |
| C15 | N | H4 | 125.6° | 126.4° |
| C15 | C21 | C20 | 119.9° | 119.5° |
| C15 | C21 | N1 | 107.6° | 106.9° |
| N | C14 | N1 | 107.7° | 110.1° |
| N | C14 | C13 | 127.3° | 125.0° |
| C14 | N | H4 | 125.7° | 126.4° |
| C20 | C21 | N1 | 132.5° | 133.6° |
| C21 | C20 | H3 | 119.7° | 120.1° |
| C21 | N1 | C14 | 109.1° | 109.6° |
| O2 | C9 | C13 | 113.4° | 119.2° |
| O2 | C9 | C10 | 104.2° | 105.3° |
| C9 | O2 | C8 | 111.3° | 111.5° |
| O2 | C9 | H7 | 122.2° | 117.4° |
| C13 | C9 | C10 | 59.7° | 59.8° |
| C9 | C13 | C14 | 112.2° | 117.5° |
| C9 | C13 | C10 | 60.2° | 60.4° |
| C9 | C13 | H6 | 119.1° | 117.4° |
| C13 | C9 | H7 | 120.1° | 119.2° |
| C9 | C10 | C13 | 60.1° | 59.8° |
| C9 | C10 | C11 | 103.6° | 103.6° |
| C10 | C9 | H7 | 120.1° | 122.1° |
| C9 | C10 | H8 | 121.8° | 122.3° |
| O2 | C8 | C7 | 127.9° | 129.2° |
| O2 | C8 | C11 | 110.5° | 111.9° |
| N1 | C14 | C13 | 125.0° | 124.9° |
| C14 | C13 | C10 | 112.0° | 117.5° |
| C14 | C13 | H6 | 119.9° | 115.5° |
| C13 | C10 | C11 | 109.1° | 118.6° |
| C10 | C13 | H6 | 119.3° | 117.4° |
| C13 | C10 | H8 | 122.0° | 119.7° |
| C10 | C11 | C8 | 110.2° | 107.7° |
| C10 | C11 | C12 | 128.4° | 131.5° |
| C11 | C10 | H8 | 123.2° | 118.1° |
| C7 | C8 | C11 | 121.6° | 119.0° |
| C8 | C7 | C6 | 118.0° | 120.4° |
| C8 | C7 | H9 | 121.0° | 119.8° |
| C8 | C11 | C12 | 121.4° | 120.8° |
| C7 | C6 | C5 | 121.1° | 120.3° |
| C6 | C7 | H9 | 121.0° | 119.8° |
| C7 | C6 | H10 | 119.5° | 119.9° |
| C11 | C12 | C5 | 118.4° | 120.0° |
| C11 | C12 | H11 | 120.8° | 120.0° |
| C6 | C5 | C12 | 119.5° | 119.6° |
| C6 | C5 | O1 | 119.9° | 120.2° |
| C5 | C6 | H10 | 119.4° | 119.9° |
| C12 | C5 | O1 | 120.6° | 120.2° |
| C5 | C12 | H11 | 120.8° | 120.0° |
| C5 | O1 | C4 | 122.5° | 118.0° |
| O1 | C4 | C22 | 119.8° | 120.8° |
| O1 | C4 | C3 | 121.7° | 120.9° |
| C4 | C22 | C23 | 119.8° | 119.1° |
| C22 | C4 | C3 | 118.5° | 118.3° |
| C4 | C22 | H12 | 120.1° | 120.5° |
| C22 | C23 | N2 | 120.5° | 121.1° |
| C23 | C22 | H12 | 120.1° | 120.4° |
| C22 | C23 | H13 | 119.8° | 119.5° |
| C4 | C3 | C2 | 121.3° | 120.4° |
| C4 | C3 | C24 | 119.9° | 119.4° |
| C23 | N2 | C24 | 121.4° | 121.8° |
| N2 | C23 | H13 | 119.7° | 119.5° |
| C2 | C3 | C24 | 118.8° | 120.2° |
| C3 | C2 | C1 | 110.0° | 109.3° |
| C3 | C2 | H15 | 109.3° | 109.5° |
| C3 | C2 | H16 | 109.3° | 109.5° |
| C3 | C24 | N2 | 119.9° | 120.3° |
| C3 | C24 | N3 | 121.6° | 119.7° |
| N2 | C24 | N3 | 118.5° | 120.0° |
| C2 | C1 | C | 113.4° | 109.6° |
| C1 | C2 | H15 | 109.4° | 110.0° |
| C1 | C2 | H16 | 109.3° | 109.1° |
| C2 | C1 | H17 | 108.5° | 109.4° |
| C2 | C1 | H18 | 108.5° | 109.4° |
| C24 | N3 | C | 122.6° | 120.6° |
| C24 | N3 | H14 | 118.7° | 119.7° |
| C1 | C | N3 | 118.8° | 120.9° |
| C1 | C | O | 119.7° | 119.5° |
| C | C1 | H17 | 108.5° | 109.8° |
| C | C1 | H18 | 108.5° | 109.3° |
| N3 | C | O | 121.6° | 119.6° |
| C | N3 | H14 | 118.7° | 119.7° |
| H15 | C2 | H16 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C19 | C18 | C17 | 36.9° | 30.3° |
| F | C19 | C18 | F1 | 119.9° | 120.0° |
| F | C19 | C18 | F2 | 122.5° | 120.0° |
| F | C19 | F1 | F2 | 119.7° | 120.0° |
| F | C19 | C18 | C20 | 142.9° | 150.0° |
| C16 | C17 | C18 | H1 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C18 | C20 | 0.4° | 0.3° |
| C17 | C16 | C15 | N | 180.0° | 180.0° |
| C17 | C16 | C15 | C21 | 0.0° | 0.2° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C19 | C20 | 179.7° | 179.7° |
| C17 | C18 | C19 | F1 | 156.7° | 89.7° |
| C17 | C18 | C19 | F2 | 85.7° | 150.3° |
| C17 | C18 | C20 | C21 | 0.7° | 0.3° |
| C18 | C17 | C16 | H2 | 179.9° | 180.0° |
| C17 | C18 | C20 | H3 | 179.3° | 179.7° |
| C16 | C15 | N | C21 | 180.0° | 179.8° |
| C16 | C15 | N | C14 | 179.8° | 180.0° |
| C16 | C15 | C21 | C20 | 0.3° | 0.2° |
| C16 | C15 | C21 | N1 | 179.9° | 179.8° |
| C15 | C16 | C17 | H1 | 179.9° | 180.0° |
| C16 | C15 | N | H4 | 0.2° | 0.1° |
| C18 | C19 | F1 | F2 | 118.3° | 120.0° |
| C19 | C18 | C20 | C21 | 179.6° | 180.0° |
| C19 | C18 | C17 | H1 | 0.1° | 0.0° |
| C19 | C18 | C20 | H3 | 0.4° | 0.1° |
| F1 | C19 | C18 | C20 | 23.0° | 89.9° |
| F2 | C19 | C18 | C20 | 94.6° | 30.0° |
| C18 | C20 | C21 | C15 | 0.6° | 0.0° |
| C18 | C20 | C21 | H3 | 180.0° | 180.0° |
| C18 | C20 | C21 | N1 | 179.8° | 179.9° |
| C20 | C18 | C17 | H1 | 179.6° | 179.7° |
| C15 | N | C14 | H4 | 180.0° | 180.0° |
| N | C15 | C21 | C20 | 179.7° | 179.9° |
| N | C15 | C21 | N1 | 0.1° | 0.1° |
| C15 | N | C14 | N1 | 0.3° | 0.4° |
| C15 | N | C14 | C13 | 179.4° | 180.0° |
| N | C15 | C16 | H2 | 0.0° | 0.1° |
| C21 | C15 | N | C14 | 0.1° | 0.2° |
| C15 | C21 | C20 | N1 | 179.5° | 180.0° |
| C15 | C21 | N1 | C14 | 0.2° | 0.3° |
| C21 | C15 | C16 | H2 | 180.0° | 179.7° |
| C15 | C21 | C20 | H3 | 179.4° | 180.0° |
| C21 | C15 | N | H4 | 179.9° | 179.7° |
| N | C14 | N1 | C21 | 0.3° | 0.5° |
| N | C14 | C13 | C9 | 18.9° | 15.9° |
| N | C14 | N1 | C13 | 179.2° | 179.6° |
| N | C14 | C13 | C10 | 46.6° | 85.0° |
| N | C14 | C13 | H6 | 166.2° | 129.5° |
| C20 | C21 | N1 | C14 | 179.8° | 179.6° |
| C21 | N1 | C14 | C13 | 179.5° | 179.9° |
| N1 | C21 | C20 | H3 | 0.2° | 0.0° |
| O2 | C9 | C13 | C10 | 93.2° | 91.4° |
| O2 | C9 | C13 | H7 | 157.4° | 156.3° |
| O2 | C9 | C10 | H7 | 141.4° | 137.3° |
| O2 | C9 | C13 | C14 | 163.4° | 160.9° |
| O2 | C9 | C10 | C11 | 4.8° | 0.2° |
| C9 | O2 | C8 | C7 | 176.3° | 179.8° |
| C9 | O2 | C8 | C11 | 4.0° | 0.1° |
| O2 | C9 | C13 | H6 | 15.9° | 16.2° |
| O2 | C9 | C10 | H8 | 139.6° | 136.8° |
| C13 | C9 | C10 | H7 | 109.4° | 107.6° |
| C13 | C9 | O2 | C8 | 57.2° | 63.9° |
| C9 | C13 | C14 | N1 | 160.1° | 164.5° |
| C9 | C13 | C14 | C10 | 65.6° | 69.0° |
| C9 | C13 | C14 | H6 | 147.3° | 145.4° |
| C9 | C13 | C10 | H6 | 108.8° | 107.5° |
| C13 | C9 | C10 | C11 | 104.4° | 115.4° |
| C13 | C9 | C10 | H8 | 111.3° | 108.1° |
| C10 | C9 | O2 | C8 | 5.5° | 0.2° |
| C9 | C10 | C11 | H8 | 143.7° | 138.7° |
| C9 | C10 | C11 | C8 | 2.7° | 0.2° |
| C9 | C10 | C11 | C12 | 175.6° | 179.8° |
| O2 | C8 | C11 | C10 | 0.6° | 0.0° |
| O2 | C8 | C7 | C11 | 179.7° | 179.9° |
| O2 | C8 | C7 | C6 | 180.0° | 180.0° |
| O2 | C8 | C11 | C12 | 179.0° | 180.0° |
| C8 | O2 | C9 | H7 | 145.9° | 139.4° |
| O2 | C8 | C7 | H9 | 0.0° | 0.1° |
| N1 | C14 | C13 | C10 | 134.3° | 95.5° |
| N1 | C14 | N | H4 | 179.7° | 179.5° |
| N1 | C14 | C13 | H6 | 12.8° | 50.1° |
| C14 | C13 | C10 | H6 | 147.4° | 144.9° |
| C14 | C13 | C10 | C11 | 161.1° | 162.8° |
| C13 | C14 | N | H4 | 0.6° | 0.1° |
| C14 | C13 | C9 | H7 | 6.0° | 4.7° |
| C14 | C13 | C10 | H8 | 7.1° | 4.7° |
| C13 | C10 | C11 | H8 | 153.6° | 158.5° |
| C13 | C10 | C11 | C8 | 65.4° | 62.6° |
| C13 | C10 | C11 | C12 | 112.9° | 117.4° |
| C10 | C11 | C8 | C7 | 179.7° | 180.0° |
| C10 | C11 | C8 | C12 | 178.4° | 180.0° |
| C10 | C11 | C12 | C5 | 179.0° | 180.0° |
| C11 | C10 | C13 | H6 | 13.7° | 17.9° |
| C11 | C10 | C9 | H7 | 146.2° | 137.0° |
| C10 | C11 | C12 | H11 | 1.1° | 0.0° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C7 | C8 | C11 | C12 | 1.2° | 0.0° |
| C8 | C7 | C6 | C5 | 1.0° | 0.0° |
| C8 | C7 | C6 | H10 | 179.0° | 180.0° |
| C11 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C11 | C12 | C5 | 0.9° | 0.0° |
| C8 | C11 | C10 | H8 | 141.0° | 138.9° |
| C11 | C8 | C7 | H9 | 179.7° | 180.0° |
| C8 | C11 | C12 | H11 | 179.1° | 180.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C12 | 1.3° | 0.0° |
| C7 | C6 | C5 | O1 | 179.8° | 180.0° |
| C11 | C12 | C5 | C6 | 0.4° | 0.0° |
| C11 | C12 | C5 | H11 | 180.0° | 180.0° |
| C11 | C12 | C5 | O1 | 178.8° | 180.0° |
| C12 | C11 | C10 | H8 | 40.7° | 41.1° |
| C6 | C5 | C12 | O1 | 178.4° | 180.0° |
| C6 | C5 | O1 | C4 | 73.5° | 112.2° |
| C5 | C6 | C7 | H9 | 179.0° | 180.0° |
| C6 | C5 | C12 | H11 | 179.6° | 180.0° |
| C12 | C5 | O1 | C4 | 108.1° | 67.8° |
| C12 | C5 | C6 | H10 | 178.7° | 180.0° |
| C5 | O1 | C4 | C22 | 1.2° | 6.1° |
| C5 | O1 | C4 | C3 | 177.8° | 174.2° |
| O1 | C5 | C6 | H10 | 0.2° | 0.0° |
| O1 | C5 | C12 | H11 | 1.2° | 0.0° |
| O1 | C4 | C22 | C3 | 179.0° | 179.7° |
| O1 | C4 | C22 | C23 | 179.6° | 180.0° |
| O1 | C4 | C3 | C2 | 0.3° | 0.0° |
| O1 | C4 | C3 | C24 | 179.1° | 179.7° |
| O1 | C4 | C22 | H12 | 0.4° | 0.0° |
| C4 | C22 | C23 | H12 | 180.0° | 179.9° |
| C4 | C22 | C23 | N2 | 0.6° | 0.0° |
| C22 | C4 | C3 | C2 | 179.2° | 179.7° |
| C22 | C4 | C3 | C24 | 0.1° | 0.6° |
| C4 | C22 | C23 | H13 | 179.4° | 180.0° |
| C23 | C22 | C4 | C3 | 0.7° | 0.3° |
| C22 | C23 | N2 | H13 | 180.0° | 180.0° |
| C22 | C23 | N2 | C24 | 0.1° | 0.0° |
| C4 | C3 | C2 | C24 | 179.3° | 179.7° |
| C4 | C3 | C24 | N2 | 0.5° | 0.6° |
| C4 | C3 | C2 | C1 | 149.8° | 145.7° |
| C4 | C3 | C24 | N3 | 179.9° | 179.7° |
| C3 | C4 | C22 | H12 | 179.3° | 179.7° |
| C4 | C3 | C2 | H15 | 90.1° | 93.8° |
| C4 | C3 | C2 | H16 | 29.8° | 26.2° |
| C23 | N2 | C24 | C3 | 0.6° | 0.3° |
| C23 | N2 | C24 | N3 | 179.8° | 180.0° |
| N2 | C23 | C22 | H12 | 179.4° | 180.0° |
| C2 | C3 | C24 | N2 | 179.9° | 179.7° |
| C3 | C2 | C1 | H15 | 120.1° | 120.3° |
| C3 | C2 | C1 | H16 | 120.1° | 119.7° |
| C2 | C3 | C24 | N3 | 0.5° | 0.0° |
| C3 | C2 | C1 | C | 41.8° | 48.5° |
| C3 | C2 | H15 | H16 | 119.8° | 120.0° |
| C3 | C2 | C1 | H17 | 162.4° | 71.9° |
| C3 | C2 | C1 | H18 | 78.8° | 168.3° |
| C3 | C24 | N2 | N3 | 179.6° | 179.7° |
| C24 | C3 | C2 | C1 | 30.9° | 34.0° |
| C3 | C24 | N3 | C | 20.3° | 18.7° |
| C3 | C24 | N3 | H14 | 159.7° | 161.3° |
| C24 | C3 | C2 | H15 | 89.2° | 86.5° |
| C24 | C3 | C2 | H16 | 150.9° | 153.5° |
| N2 | C24 | N3 | C | 159.2° | 161.6° |
| C24 | N2 | C23 | H13 | 179.9° | 180.0° |
| N2 | C24 | N3 | H14 | 20.8° | 18.4° |
| C2 | C1 | C | H17 | 120.6° | 120.2° |
| C2 | C1 | C | H18 | 120.6° | 119.9° |
| C2 | C1 | C | N3 | 25.9° | 35.2° |
| C2 | C1 | C | O | 154.1° | 144.7° |
| C1 | C2 | H15 | H16 | 119.8° | 119.8° |
| C2 | C1 | H17 | H18 | 118.2° | 119.8° |
| C24 | N3 | C | C1 | 6.3° | 0.7° |
| C24 | N3 | C | H14 | 180.0° | 180.0° |
| C24 | N3 | C | O | 173.7° | 179.2° |
| C1 | C | N3 | O | 180.0° | 179.9° |
| C1 | C | N3 | H14 | 173.7° | 179.3° |
| C | C1 | C2 | H15 | 78.2° | 71.8° |
| C | C1 | C2 | H16 | 161.9° | 168.2° |
| C | C1 | H17 | H18 | 118.2° | 119.9° |
| N3 | C | C1 | H17 | 146.5° | 85.0° |
| N3 | C | C1 | H18 | 94.7° | 155.1° |
| O | C | N3 | H14 | 6.3° | 0.8° |
| O | C | C1 | H17 | 33.5° | 95.1° |
| O | C | C1 | H18 | 85.3° | 24.8° |
| H1 | C17 | C16 | H2 | 0.1° | 0.0° |
| H6 | C13 | C9 | H7 | 141.5° | 140.1° |
| H6 | C13 | C10 | H8 | 140.2° | 140.2° |
| H7 | C9 | C10 | H8 | 1.8° | 0.5° |
| H9 | C7 | C6 | H10 | 1.0° | 0.0° |
| H12 | C22 | C23 | H13 | 0.5° | 0.0° |
| H15 | C2 | C1 | H17 | 42.3° | 167.8° |
| H15 | C2 | C1 | H18 | 161.1° | 48.0° |
| H16 | C2 | C1 | H17 | 77.5° | 47.8° |
| H16 | C2 | C1 | H18 | 41.3° | 72.0° |
