8YF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C25 | doub | 1.29Å | 1.33Å | |
| C25 | N24 | sing | 1.37Å | 1.34Å | |
| N24 | C23 | sing | 1.46Å | 1.47Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | S21 | sing | 1.81Å | 1.83Å | |
| O31 | C31 | doub | 1.22Å | 1.25Å | |
| O32 | C31 | sing | 1.35Å | 1.25Å | |
| S21 | C2 | sing | 1.76Å | 1.74Å | |
| C31 | C3 | sing | 1.41Å | 1.33Å | |
| C3 | C2 | doub | 1.35Å | 1.33Å | |
| C3 | N4 | sing | 1.40Å | 1.32Å | |
| C2 | C1 | sing | 1.51Å | 1.33Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C1 | C5 | sing | 1.54Å | 1.39Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| O71 | C7 | doub | 1.21Å | 1.25Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O72 | sing | 1.34Å | 1.26Å | |
| C6 | C61 | sing | 1.53Å | 1.53Å | |
| C61 | C62 | sing | 1.53Å | 1.53Å | |
| C61 | O62 | sing | 1.43Å | 1.43Å | |
| C62 | H1 | sing | 1.09Å | 1.10Å | |
| C62 | H2 | sing | 1.09Å | 1.10Å | |
| C62 | H3 | sing | 1.09Å | 1.10Å | |
| C61 | H4 | sing | 1.09Å | 1.10Å | |
| O62 | H5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O72 | H7 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| O32 | H12 | sing | 0.97Å | 0.95Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| N26 | H18 | sing | 0.97Å | 1.00Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | C25 | N24 | 119.8° | 120.0° |
| N26 | C25 | H17 | 120.1° | 120.0° |
| C25 | N26 | H18 | 112.0° | 120.0° |
| C25 | N24 | C23 | 122.4° | 120.0° |
| N24 | C25 | H17 | 120.1° | 120.0° |
| C25 | N24 | H20 | 118.8° | 120.0° |
| N24 | C23 | C22 | 108.5° | 109.5° |
| N24 | C23 | H15 | 109.7° | 109.5° |
| N24 | C23 | H16 | 109.7° | 109.5° |
| C23 | N24 | H20 | 118.8° | 120.0° |
| C23 | C22 | S21 | 112.4° | 109.5° |
| C23 | C22 | H13 | 108.7° | 109.5° |
| C23 | C22 | H14 | 108.7° | 109.5° |
| C22 | C23 | H15 | 109.7° | 109.5° |
| C22 | C23 | H16 | 109.7° | 109.5° |
| C22 | S21 | C2 | 98.9° | 100.0° |
| S21 | C22 | H13 | 108.8° | 109.5° |
| S21 | C22 | H14 | 108.8° | 109.4° |
| O31 | C31 | O32 | 119.4° | 120.0° |
| O31 | C31 | C3 | 121.6° | 120.0° |
| O32 | C31 | C3 | 118.9° | 120.0° |
| C31 | O32 | H12 | 109.5° | 114.0° |
| S21 | C2 | C3 | 125.5° | 125.6° |
| S21 | C2 | C1 | 124.0° | 125.6° |
| C31 | C3 | C2 | 128.2° | 123.6° |
| C31 | C3 | N4 | 122.0° | 123.7° |
| C2 | C3 | N4 | 109.8° | 112.7° |
| C3 | C2 | C1 | 110.5° | 108.8° |
| C3 | N4 | C5 | 105.3° | 109.2° |
| C3 | N4 | H11 | 110.5° | 125.4° |
| C2 | C1 | C5 | 107.0° | 104.5° |
| C2 | C1 | H9 | 110.1° | 110.3° |
| C2 | C1 | H10 | 110.1° | 110.6° |
| N4 | C5 | C1 | 103.3° | 104.8° |
| N4 | C5 | C6 | 106.8° | 110.4° |
| N4 | C5 | H8 | 111.4° | 110.4° |
| C5 | N4 | H11 | 110.5° | 125.4° |
| C1 | C5 | C6 | 111.5° | 110.4° |
| C1 | C5 | H8 | 112.7° | 110.4° |
| C5 | C1 | H9 | 110.1° | 110.5° |
| C5 | C1 | H10 | 110.1° | 110.4° |
| C5 | C6 | C7 | 106.7° | 109.4° |
| C5 | C6 | C61 | 110.1° | 109.5° |
| C5 | C6 | H6 | 110.2° | 109.5° |
| C6 | C5 | H8 | 110.6° | 110.3° |
| O71 | C7 | C6 | 116.9° | 120.0° |
| O71 | C7 | O72 | 125.9° | 120.0° |
| C6 | C7 | O72 | 117.1° | 120.0° |
| C7 | C6 | C61 | 109.5° | 109.4° |
| C7 | C6 | H6 | 110.1° | 109.5° |
| C7 | O72 | H7 | 109.5° | 116.9° |
| C6 | C61 | C62 | 110.2° | 109.4° |
| C6 | C61 | O62 | 109.1° | 109.5° |
| C6 | C61 | H4 | 108.9° | 109.5° |
| C61 | C6 | H6 | 110.1° | 109.5° |
| C62 | C61 | O62 | 109.4° | 109.4° |
| C61 | C62 | H1 | 109.5° | 109.4° |
| C61 | C62 | H2 | 109.5° | 109.5° |
| C61 | C62 | H3 | 109.5° | 109.5° |
| C62 | C61 | H4 | 108.9° | 109.5° |
| O62 | C61 | H4 | 110.3° | 109.5° |
| C61 | O62 | H5 | 109.5° | 114.0° |
| H1 | C62 | H2 | 109.5° | 109.4° |
| H1 | C62 | H3 | 109.4° | 109.5° |
| H2 | C62 | H3 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 110.4° |
| H13 | C22 | H14 | 109.5° | 109.4° |
| H15 | C23 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C25 | N24 | H17 | 180.0° | 179.9° |
| N26 | C25 | N24 | C23 | 179.9° | 0.1° |
| N26 | C25 | N24 | H20 | 0.1° | 180.0° |
| C25 | N24 | C23 | H20 | 180.0° | 180.0° |
| C25 | N24 | C23 | C22 | 171.9° | 180.0° |
| C25 | N24 | C23 | H15 | 52.1° | 60.0° |
| C25 | N24 | C23 | H16 | 68.3° | 60.0° |
| N24 | C25 | N26 | H18 | 180.0° | 180.0° |
| N24 | C23 | C22 | H15 | 119.8° | 120.0° |
| N24 | C23 | C22 | H16 | 119.9° | 120.0° |
| N24 | C23 | C22 | S21 | 35.5° | 180.0° |
| N24 | C23 | C22 | H13 | 84.9° | 60.0° |
| N24 | C23 | C22 | H14 | 156.0° | 60.0° |
| N24 | C23 | H15 | H16 | 120.5° | 120.0° |
| C23 | N24 | C25 | H17 | 0.1° | 180.0° |
| C23 | C22 | S21 | H13 | 120.4° | 120.1° |
| C23 | C22 | S21 | H14 | 120.4° | 120.0° |
| C23 | C22 | S21 | C2 | 137.8° | 175.0° |
| C23 | C22 | H13 | H14 | 118.6° | 120.0° |
| C22 | C23 | H15 | H16 | 120.4° | 120.0° |
| C22 | C23 | N24 | H20 | 8.1° | 0.0° |
| C22 | S21 | C2 | C3 | 73.3° | 114.8° |
| C22 | S21 | C2 | C1 | 104.1° | 65.3° |
| S21 | C22 | H13 | H14 | 118.7° | 120.0° |
| S21 | C22 | C23 | H15 | 155.3° | 60.0° |
| S21 | C22 | C23 | H16 | 84.3° | 60.0° |
| O31 | C31 | O32 | C3 | 177.0° | 179.9° |
| O31 | C31 | C3 | C2 | 24.3° | 5.3° |
| O31 | C31 | C3 | N4 | 157.1° | 174.7° |
| O31 | C31 | O32 | H12 | 0.0° | 0.0° |
| O32 | C31 | C3 | C2 | 158.8° | 174.7° |
| O32 | C31 | C3 | N4 | 19.8° | 5.2° |
| S21 | C2 | C3 | C31 | 2.0° | 0.0° |
| S21 | C2 | C3 | C1 | 177.6° | 179.9° |
| S21 | C2 | C3 | N4 | 176.8° | 180.0° |
| S21 | C2 | C1 | C5 | 169.9° | 179.9° |
| S21 | C2 | C1 | H9 | 50.3° | 61.3° |
| S21 | C2 | C1 | H10 | 70.5° | 61.1° |
| C2 | S21 | C22 | H13 | 101.8° | 54.9° |
| C2 | S21 | C22 | H14 | 17.4° | 65.1° |
| C31 | C3 | C2 | N4 | 178.7° | 180.0° |
| C31 | C3 | C2 | C1 | 179.6° | 179.9° |
| C31 | C3 | N4 | C5 | 168.2° | 179.9° |
| C31 | C3 | N4 | H11 | 72.4° | 0.0° |
| C3 | C31 | O32 | H12 | 177.0° | 180.0° |
| C2 | C3 | N4 | C5 | 13.0° | 0.1° |
| C3 | C2 | C1 | C5 | 12.5° | 0.0° |
| C3 | C2 | C1 | H9 | 132.1° | 118.8° |
| C3 | C2 | C1 | H10 | 107.2° | 118.9° |
| C2 | C3 | N4 | H11 | 106.4° | 180.0° |
| N4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | N4 | C5 | H11 | 119.4° | 179.9° |
| C3 | N4 | C5 | C1 | 19.7° | 0.1° |
| C3 | N4 | C5 | C6 | 98.0° | 118.8° |
| C3 | N4 | C5 | H8 | 141.0° | 118.9° |
| C2 | C1 | C5 | N4 | 19.2° | 0.0° |
| C2 | C1 | C5 | H9 | 119.6° | 118.7° |
| C2 | C1 | C5 | H10 | 119.6° | 118.9° |
| C2 | C1 | C5 | C6 | 95.2° | 118.9° |
| C2 | C1 | C5 | H8 | 139.6° | 118.9° |
| C2 | C1 | H9 | H10 | 121.1° | 122.5° |
| N4 | C5 | C1 | C6 | 114.4° | 118.9° |
| N4 | C5 | C1 | H8 | 120.4° | 118.8° |
| N4 | C5 | C6 | H8 | 121.5° | 122.3° |
| N4 | C5 | C6 | C7 | 24.0° | 57.0° |
| N4 | C5 | C6 | C61 | 142.8° | 63.0° |
| N4 | C5 | C6 | H6 | 95.5° | 177.0° |
| N4 | C5 | C1 | H9 | 138.9° | 118.6° |
| N4 | C5 | C1 | H10 | 100.4° | 119.0° |
| C1 | C5 | C6 | H8 | 126.3° | 122.3° |
| C1 | C5 | C6 | C7 | 136.2° | 58.4° |
| C1 | C5 | C6 | C61 | 105.1° | 178.4° |
| C1 | C5 | C6 | H6 | 16.6° | 61.6° |
| C5 | C1 | H9 | H10 | 121.2° | 122.4° |
| C1 | C5 | N4 | H11 | 99.7° | 180.0° |
| C5 | C6 | C7 | O71 | 118.4° | 120.0° |
| C5 | C6 | C7 | C61 | 119.1° | 120.0° |
| C5 | C6 | C7 | H6 | 119.6° | 120.0° |
| C5 | C6 | C7 | O72 | 59.8° | 60.0° |
| C5 | C6 | C61 | H6 | 121.8° | 120.0° |
| C5 | C6 | C61 | C62 | 66.0° | 60.0° |
| C5 | C6 | C61 | O62 | 54.1° | 59.9° |
| C5 | C6 | C61 | H4 | 174.6° | 180.0° |
| C6 | C5 | C1 | H9 | 24.5° | 122.4° |
| C6 | C5 | C1 | H10 | 145.2° | 0.0° |
| C6 | C5 | N4 | H11 | 142.6° | 61.1° |
| O71 | C7 | C6 | O72 | 178.2° | 179.9° |
| O71 | C7 | C6 | C61 | 122.5° | 0.0° |
| O71 | C7 | C6 | H6 | 1.3° | 120.1° |
| O71 | C7 | O72 | H7 | 0.0° | 0.1° |
| C7 | C6 | C61 | H6 | 121.2° | 120.0° |
| C7 | C6 | C61 | C62 | 177.0° | 180.0° |
| C7 | C6 | C61 | O62 | 62.9° | 60.0° |
| C7 | C6 | C61 | H4 | 57.6° | 60.0° |
| C6 | C7 | O72 | H7 | 178.0° | 180.0° |
| C7 | C6 | C5 | H8 | 97.5° | 179.3° |
| O72 | C7 | C6 | C61 | 59.3° | 180.0° |
| O72 | C7 | C6 | H6 | 179.5° | 60.0° |
| C6 | C61 | C62 | O62 | 119.9° | 120.0° |
| C6 | C61 | C62 | H4 | 119.4° | 120.0° |
| C6 | C61 | O62 | H4 | 119.6° | 120.0° |
| C6 | C61 | C62 | H1 | 180.0° | 60.0° |
| C6 | C61 | C62 | H2 | 60.0° | 59.9° |
| C6 | C61 | C62 | H3 | 60.0° | 180.0° |
| C6 | C61 | O62 | H5 | 180.0° | 180.0° |
| C61 | C6 | C5 | H8 | 21.3° | 59.4° |
| C62 | C61 | O62 | H4 | 119.8° | 120.0° |
| C61 | C62 | H1 | H2 | 120.0° | 120.0° |
| C61 | C62 | H1 | H3 | 120.0° | 120.0° |
| C61 | C62 | H2 | H3 | 120.0° | 120.0° |
| C62 | C61 | O62 | H5 | 59.4° | 60.0° |
| C62 | C61 | C6 | H6 | 55.8° | 60.0° |
| O62 | C61 | C62 | H1 | 60.1° | 179.9° |
| O62 | C61 | C62 | H2 | 179.8° | 60.0° |
| O62 | C61 | C62 | H3 | 59.9° | 60.0° |
| O62 | C61 | C6 | H6 | 175.8° | 180.0° |
| H1 | C62 | H2 | H3 | 120.0° | 120.0° |
| H1 | C62 | C61 | H4 | 60.6° | 60.0° |
| H2 | C62 | C61 | H4 | 59.5° | 179.9° |
| H3 | C62 | C61 | H4 | 179.4° | 60.0° |
| H4 | C61 | O62 | H5 | 60.4° | 60.0° |
| H4 | C61 | C6 | H6 | 63.7° | 60.0° |
| H6 | C6 | C5 | H8 | 143.0° | 60.7° |
| H8 | C5 | C1 | H9 | 100.7° | 0.2° |
| H8 | C5 | C1 | H10 | 20.1° | 122.2° |
| H8 | C5 | N4 | H11 | 21.6° | 61.2° |
| H13 | C22 | C23 | H15 | 34.9° | 180.0° |
| H13 | C22 | C23 | H16 | 155.2° | 60.0° |
| H14 | C22 | C23 | H15 | 84.2° | 60.0° |
| H14 | C22 | C23 | H16 | 36.1° | 180.0° |
| H15 | C23 | N24 | H20 | 128.0° | 120.0° |
| H16 | C23 | N24 | H20 | 111.7° | 120.0° |
| H17 | C25 | N26 | H18 | 0.0° | 0.1° |
| H17 | C25 | N24 | H20 | 179.9° | 0.1° |
