5YF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | sing | 1.53Å | 1.51Å | |
| O | C3 | doub | 1.22Å | 1.21Å | |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| C14 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | N | sing | 1.36Å | 1.45Å | |
| C3 | C4 | sing | 1.40Å | 1.43Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.37Å | 1.43Å | |
| C2 | C1 | doub | 1.32Å | 1.34Å | |
| N | C6 | sing | 1.36Å | 1.39Å | |
| C1 | S | sing | 1.77Å | 1.74Å | |
| C4 | C5 | doub | 1.38Å | 1.36Å | |
| C6 | S | sing | 1.77Å | 1.74Å | |
| C6 | N1 | doub | 1.32Å | 1.31Å | |
| C5 | N1 | sing | 1.33Å | 1.38Å | |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 60.5° | 60.0° |
| C15 | C16 | C17 | 120.9° | 117.5° |
| C15 | C16 | C14 | 60.1° | 60.0° |
| C15 | C16 | H13 | 115.1° | 117.5° |
| C16 | C15 | H14 | 119.9° | 117.5° |
| C16 | C15 | H15 | 119.9° | 117.5° |
| C15 | C14 | C16 | 59.4° | 60.1° |
| C15 | C14 | C2 | 124.9° | 117.5° |
| C15 | C14 | H2 | 112.9° | 117.5° |
| C14 | C15 | H14 | 119.9° | 117.5° |
| C14 | C15 | H15 | 119.9° | 117.5° |
| C17 | C16 | C14 | 120.7° | 117.5° |
| C16 | C17 | O2 | 111.7° | 109.4° |
| C17 | C16 | H13 | 114.6° | 115.6° |
| C16 | C17 | H16 | 108.9° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C16 | C14 | C2 | 123.9° | 117.5° |
| C16 | C14 | H2 | 112.8° | 117.5° |
| C14 | C16 | H13 | 114.8° | 117.4° |
| O | C3 | N | 120.0° | 120.1° |
| O | C3 | C4 | 123.8° | 120.1° |
| O2 | C17 | H16 | 108.9° | 109.5° |
| O2 | C17 | H17 | 108.9° | 109.5° |
| C17 | O2 | H18 | 109.5° | 114.0° |
| C14 | C2 | N | 123.8° | 120.5° |
| C14 | C2 | C1 | 117.7° | 120.5° |
| C2 | C14 | H2 | 112.9° | 115.6° |
| N | C3 | C4 | 115.9° | 119.7° |
| C3 | N | C2 | 132.0° | 127.0° |
| C3 | N | C6 | 116.8° | 117.6° |
| C3 | C4 | C5 | 121.1° | 119.3° |
| C3 | C4 | H1 | 119.4° | 120.3° |
| C | C1 | C2 | 129.9° | 127.2° |
| C | C1 | S | 118.3° | 127.3° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.4° | 109.5° |
| C1 | C | H12 | 109.4° | 109.4° |
| N | C2 | C1 | 114.1° | 118.9° |
| C2 | N | C6 | 111.2° | 115.4° |
| C2 | C1 | S | 111.6° | 105.5° |
| N | C6 | S | 111.5° | 105.8° |
| N | C6 | N1 | 126.6° | 122.7° |
| C1 | S | C6 | 91.0° | 94.3° |
| C4 | C5 | N1 | 122.1° | 119.1° |
| C4 | C5 | C7 | 123.2° | 120.4° |
| C5 | C4 | H1 | 119.5° | 120.4° |
| S | C6 | N1 | 121.9° | 131.5° |
| C6 | N1 | C5 | 117.4° | 121.5° |
| N1 | C5 | C7 | 114.7° | 120.4° |
| C5 | C7 | O1 | 113.7° | 109.5° |
| C5 | C7 | H3 | 108.4° | 109.5° |
| C5 | C7 | H4 | 108.4° | 109.4° |
| C7 | O1 | C8 | 122.6° | 117.0° |
| O1 | C7 | H3 | 108.4° | 109.5° |
| O1 | C7 | H4 | 108.4° | 109.5° |
| O1 | C8 | C9 | 116.7° | 120.1° |
| O1 | C8 | C13 | 123.0° | 120.0° |
| C9 | C8 | C13 | 120.3° | 119.9° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H5 | 120.0° | 120.0° |
| C8 | C13 | C12 | 120.0° | 120.0° |
| C8 | C13 | H8 | 120.0° | 120.0° |
| C9 | C10 | C11 | 118.3° | 120.1° |
| C10 | C9 | H5 | 120.0° | 120.0° |
| C9 | C10 | H6 | 120.9° | 120.0° |
| C13 | C12 | C11 | 118.4° | 120.0° |
| C13 | C12 | H7 | 120.8° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C10 | C11 | C12 | 123.1° | 120.0° |
| C10 | C11 | F | 118.8° | 120.0° |
| C11 | C10 | H6 | 120.9° | 120.0° |
| C12 | C11 | F | 118.1° | 119.9° |
| C11 | C12 | H7 | 120.8° | 120.0° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 115.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H14 | 109.6° | 107.5° |
| C16 | C15 | C14 | H15 | 109.6° | 107.5° |
| C15 | C16 | C17 | C14 | 71.3° | 68.6° |
| C15 | C16 | C17 | H13 | 144.7° | 145.7° |
| C15 | C16 | C14 | H13 | 105.8° | 107.5° |
| C15 | C16 | C17 | O2 | 170.2° | 116.4° |
| C16 | C15 | C14 | C2 | 112.1° | 107.5° |
| C16 | C15 | C14 | H2 | 103.8° | 107.5° |
| C16 | C15 | H14 | H15 | 144.5° | 145.7° |
| C15 | C16 | C17 | H16 | 49.9° | 123.6° |
| C15 | C16 | C17 | H17 | 69.4° | 3.6° |
| C15 | C14 | C2 | H2 | 144.1° | 145.6° |
| C15 | C14 | C2 | N | 118.4° | 132.6° |
| C15 | C14 | C2 | C1 | 86.4° | 47.4° |
| C14 | C15 | H14 | H15 | 144.4° | 145.7° |
| C17 | C16 | C14 | H13 | 143.9° | 145.0° |
| C16 | C17 | O2 | H16 | 120.3° | 120.0° |
| C16 | C17 | O2 | H17 | 120.4° | 120.0° |
| C17 | C16 | C14 | C2 | 135.9° | 145.0° |
| C17 | C16 | C14 | H2 | 6.3° | 0.0° |
| C17 | C16 | C15 | H14 | 140.3° | 0.0° |
| C17 | C16 | C15 | H15 | 0.5° | 145.0° |
| C16 | C17 | H16 | H17 | 119.0° | 120.0° |
| C16 | C17 | O2 | H18 | 180.0° | 180.0° |
| C14 | C16 | C17 | O2 | 98.9° | 175.0° |
| C16 | C14 | C2 | H2 | 142.2° | 145.7° |
| C16 | C14 | C2 | N | 44.7° | 63.9° |
| C16 | C14 | C2 | C1 | 160.1° | 116.1° |
| C14 | C16 | C17 | H16 | 21.4° | 55.0° |
| C14 | C16 | C17 | H17 | 140.7° | 65.0° |
| O | C3 | N | C4 | 174.4° | 179.5° |
| O | C3 | N | C2 | 7.4° | 0.5° |
| O | C3 | N | C6 | 171.3° | 179.9° |
| O | C3 | C4 | C5 | 173.1° | 179.5° |
| O | C3 | C4 | H1 | 6.9° | 0.2° |
| O2 | C17 | C16 | H13 | 45.0° | 29.3° |
| O2 | C17 | H16 | H17 | 119.0° | 120.0° |
| C14 | C2 | N | C3 | 33.1° | 0.0° |
| C14 | C2 | C1 | C | 35.0° | 0.2° |
| C14 | C2 | N | C1 | 156.0° | 180.0° |
| C14 | C2 | N | C6 | 148.2° | 179.6° |
| C14 | C2 | C1 | S | 150.2° | 179.4° |
| C2 | C14 | C16 | H13 | 7.9° | 0.0° |
| C2 | C14 | C15 | H14 | 2.5° | 145.0° |
| C2 | C14 | C15 | H15 | 138.2° | 0.0° |
| C3 | N | C2 | C6 | 178.7° | 179.6° |
| C3 | N | C2 | C1 | 170.9° | 180.0° |
| N | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | N | C6 | S | 174.3° | 179.7° |
| C3 | N | C6 | N1 | 4.3° | 0.7° |
| N | C3 | C4 | H1 | 178.9° | 179.7° |
| C4 | C3 | N | C2 | 178.2° | 180.0° |
| C4 | C3 | N | C6 | 3.1° | 0.4° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | N1 | 0.3° | 0.2° |
| C3 | C4 | C5 | C7 | 177.6° | 179.7° |
| C | C1 | C2 | N | 167.5° | 179.8° |
| C | C1 | C2 | S | 174.8° | 179.6° |
| C | C1 | S | C6 | 171.6° | 179.9° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| N | C2 | C1 | S | 7.3° | 0.6° |
| C2 | N | C6 | S | 4.6° | 0.0° |
| C2 | N | C6 | N1 | 176.7° | 179.7° |
| N | C2 | C14 | H2 | 97.5° | 81.8° |
| C1 | C2 | N | C6 | 7.8° | 0.4° |
| C2 | C1 | S | C6 | 3.9° | 0.4° |
| C1 | C2 | C14 | H2 | 57.7° | 98.2° |
| C2 | C1 | C | H10 | 174.5° | 179.5° |
| C2 | C1 | C | H11 | 54.5° | 60.5° |
| C2 | C1 | C | H12 | 65.5° | 59.6° |
| N | C6 | S | C1 | 0.6° | 0.2° |
| N | C6 | S | N1 | 178.7° | 179.6° |
| N | C6 | N1 | C5 | 2.9° | 0.5° |
| C1 | S | C6 | N1 | 179.3° | 179.4° |
| S | C1 | C | H10 | 0.0° | 0.0° |
| S | C1 | C | H11 | 120.0° | 120.0° |
| S | C1 | C | H12 | 120.0° | 120.0° |
| C4 | C5 | N1 | C6 | 0.4° | 0.0° |
| C4 | C5 | N1 | C7 | 177.5° | 179.9° |
| C4 | C5 | C7 | O1 | 33.7° | 115.0° |
| C4 | C5 | C7 | H3 | 86.9° | 125.0° |
| C4 | C5 | C7 | H4 | 154.4° | 5.1° |
| S | C6 | N1 | C5 | 175.6° | 180.0° |
| C6 | N1 | C5 | C7 | 177.0° | 179.9° |
| N1 | C5 | C7 | O1 | 148.8° | 64.9° |
| N1 | C5 | C4 | H1 | 179.7° | 180.0° |
| N1 | C5 | C7 | H3 | 90.5° | 55.1° |
| N1 | C5 | C7 | H4 | 28.2° | 175.0° |
| C5 | C7 | O1 | H3 | 120.6° | 120.0° |
| C5 | C7 | O1 | H4 | 120.6° | 120.0° |
| C5 | C7 | O1 | C8 | 67.0° | 180.0° |
| C7 | C5 | C4 | H1 | 2.4° | 0.1° |
| C5 | C7 | H3 | H4 | 118.0° | 119.9° |
| C7 | O1 | C8 | C9 | 171.3° | 180.0° |
| C7 | O1 | C8 | C13 | 5.4° | 0.2° |
| O1 | C7 | H3 | H4 | 118.1° | 120.1° |
| O1 | C8 | C9 | C13 | 176.8° | 179.8° |
| O1 | C8 | C9 | C10 | 176.5° | 180.0° |
| O1 | C8 | C13 | C12 | 175.3° | 180.0° |
| C8 | O1 | C7 | H3 | 172.3° | 60.0° |
| C8 | O1 | C7 | H4 | 53.6° | 60.0° |
| O1 | C8 | C9 | H5 | 3.4° | 0.2° |
| O1 | C8 | C13 | H8 | 4.7° | 0.3° |
| C8 | C9 | C10 | H5 | 180.0° | 179.8° |
| C9 | C8 | C13 | C12 | 1.3° | 0.2° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C10 | H6 | 178.9° | 180.0° |
| C9 | C8 | C13 | H8 | 178.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C13 | C12 | H8 | 180.0° | 179.7° |
| C8 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | C8 | C9 | H5 | 179.7° | 180.0° |
| C8 | C13 | C12 | H7 | 179.1° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.6° | 0.3° |
| C9 | C10 | C11 | F | 178.1° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.3° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | F | 179.1° | 180.0° |
| C10 | C11 | C12 | F | 179.7° | 179.7° |
| C11 | C10 | C9 | H5 | 178.9° | 179.8° |
| C10 | C11 | C12 | H7 | 179.4° | 179.8° |
| C12 | C11 | C10 | H6 | 178.4° | 179.7° |
| C11 | C12 | C13 | H8 | 179.1° | 179.7° |
| F | C11 | C10 | H6 | 1.9° | 0.0° |
| F | C11 | C12 | H7 | 0.9° | 0.1° |
| H2 | C14 | C16 | H13 | 150.2° | 145.0° |
| H2 | C14 | C15 | H14 | 146.5° | 0.0° |
| H2 | C14 | C15 | H15 | 5.8° | 145.0° |
| H5 | C9 | C10 | H6 | 1.1° | 0.3° |
| H7 | C12 | C13 | H8 | 0.9° | 0.3° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | C15 | H14 | 4.3° | 145.1° |
| H13 | C16 | C15 | H15 | 145.1° | 0.0° |
| H13 | C16 | C17 | H16 | 165.4° | 90.7° |
| H13 | C16 | C17 | H17 | 75.3° | 149.3° |
| H16 | C17 | O2 | H18 | 59.7° | 60.0° |
| H17 | C17 | O2 | H18 | 59.6° | 60.0° |
