X49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C15 | sing | 1.40Å | 1.34Å | |
| F17 | C15 | sing | 1.40Å | 1.34Å | |
| C15 | F16 | sing | 1.40Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| S25 | C24 | sing | 1.77Å | 1.79Å | Aromatic |
| S25 | C04 | sing | 1.77Å | 1.83Å | Aromatic |
| F27 | C26 | sing | 1.40Å | 1.36Å | |
| N23 | C24 | doub | 1.31Å | 1.28Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C24 | N06 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.50Å | |
| C11 | C19 | sing | 1.55Å | 1.54Å | |
| C22 | C26 | sing | 1.51Å | 1.46Å | |
| C22 | C07 | doub | 1.35Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.48Å | |
| C04 | N05 | doub | 1.29Å | 1.26Å | Aromatic |
| C26 | F28 | sing | 1.40Å | 1.35Å | |
| C26 | F29 | sing | 1.40Å | 1.33Å | |
| C03 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| N06 | N05 | sing | 1.39Å | 1.39Å | Aromatic |
| N06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| N09 | C20 | sing | 1.34Å | 1.36Å | |
| N09 | C08 | sing | 1.46Å | 1.45Å | |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C15 | F17 | 108.4° | 109.4° |
| F18 | C15 | F16 | 107.3° | 109.5° |
| F18 | C15 | C14 | 111.6° | 109.5° |
| F17 | C15 | F16 | 103.0° | 109.5° |
| F17 | C15 | C14 | 114.5° | 109.5° |
| F16 | C15 | C14 | 111.4° | 109.5° |
| C15 | C14 | C13 | 110.8° | 109.5° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| C15 | C14 | H7 | 109.1° | 109.5° |
| C14 | C13 | C12 | 112.5° | 109.5° |
| C14 | C13 | H4 | 108.7° | 109.4° |
| C14 | C13 | H5 | 108.7° | 109.5° |
| C13 | C14 | H6 | 109.2° | 109.4° |
| C13 | C14 | H7 | 109.1° | 109.5° |
| C13 | C12 | C11 | 112.3° | 109.5° |
| C13 | C12 | H2 | 108.8° | 109.4° |
| C13 | C12 | H3 | 108.8° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C12 | C13 | H5 | 108.7° | 109.5° |
| C24 | S25 | C04 | 85.4° | 94.3° |
| S25 | C24 | N23 | 140.5° | 145.0° |
| S25 | C24 | N06 | 109.0° | 105.4° |
| S25 | C04 | C03 | 119.7° | 127.0° |
| S25 | C04 | N05 | 117.8° | 105.9° |
| F27 | C26 | C22 | 113.9° | 109.5° |
| F27 | C26 | F28 | 105.5° | 109.5° |
| F27 | C26 | F29 | 106.5° | 109.4° |
| C24 | N23 | C22 | 105.3° | 109.0° |
| N23 | C24 | N06 | 110.5° | 109.6° |
| N23 | C22 | C26 | 120.2° | 125.8° |
| N23 | C22 | C07 | 111.5° | 108.4° |
| C12 | C11 | C10 | 111.7° | 111.0° |
| C12 | C11 | C19 | 119.5° | 111.0° |
| C12 | C11 | H1 | 107.4° | 110.9° |
| C11 | C12 | H2 | 108.8° | 109.5° |
| C11 | C12 | H3 | 108.8° | 109.5° |
| C24 | N06 | N05 | 118.9° | 115.0° |
| C24 | N06 | C07 | 109.5° | 105.6° |
| C10 | C11 | C19 | 102.8° | 101.8° |
| C11 | C10 | N09 | 102.0° | 105.5° |
| C10 | C11 | H1 | 107.6° | 111.0° |
| C11 | C10 | H15 | 111.3° | 110.3° |
| C11 | C10 | H16 | 111.3° | 110.3° |
| C11 | C19 | C20 | 103.6° | 104.2° |
| C19 | C11 | H1 | 107.2° | 110.9° |
| C11 | C19 | H17 | 110.9° | 110.5° |
| C11 | C19 | H18 | 110.9° | 110.5° |
| C26 | C22 | C07 | 128.3° | 125.8° |
| C22 | C26 | F28 | 110.8° | 109.5° |
| C22 | C26 | F29 | 113.2° | 109.5° |
| C22 | C07 | N06 | 103.2° | 107.4° |
| C22 | C07 | C08 | 134.9° | 126.3° |
| C03 | C04 | N05 | 122.5° | 127.1° |
| C04 | C03 | O02 | 102.2° | 109.4° |
| C04 | C03 | H11 | 111.3° | 109.4° |
| C04 | C03 | H12 | 111.3° | 109.5° |
| C04 | N05 | N06 | 108.8° | 119.3° |
| F28 | C26 | F29 | 106.5° | 109.5° |
| C03 | O02 | C01 | 116.5° | 114.0° |
| O02 | C03 | H11 | 111.3° | 109.5° |
| O02 | C03 | H12 | 111.3° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C01 | H10 | 109.4° | 109.5° |
| N05 | N06 | C07 | 131.6° | 139.3° |
| N06 | C07 | C08 | 121.9° | 126.3° |
| C10 | N09 | C20 | 114.5° | 111.3° |
| C10 | N09 | C08 | 121.6° | 124.4° |
| N09 | C10 | H15 | 111.3° | 110.2° |
| N09 | C10 | H16 | 111.3° | 110.2° |
| C07 | C08 | N09 | 109.0° | 109.5° |
| C07 | C08 | H13 | 109.6° | 109.5° |
| C07 | C08 | H14 | 109.6° | 109.5° |
| C19 | C20 | N09 | 105.3° | 110.1° |
| C19 | C20 | O21 | 128.7° | 124.9° |
| C20 | C19 | H17 | 110.9° | 110.5° |
| C20 | C19 | H18 | 110.9° | 110.5° |
| C20 | N09 | C08 | 123.9° | 124.3° |
| N09 | C20 | O21 | 126.1° | 124.9° |
| N09 | C08 | H13 | 109.6° | 109.5° |
| N09 | C08 | H14 | 109.6° | 109.5° |
| H2 | C12 | H3 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.4° | 109.6° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 110.3° |
| H17 | C19 | H18 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C15 | F17 | F16 | 113.5° | 120.0° |
| F18 | C15 | F17 | C14 | 125.4° | 120.0° |
| F18 | C15 | F16 | C14 | 122.5° | 120.0° |
| F18 | C15 | C14 | C13 | 49.7° | 60.0° |
| F18 | C15 | C14 | H6 | 169.9° | 180.0° |
| F18 | C15 | C14 | H7 | 70.5° | 60.0° |
| F17 | C15 | F16 | C14 | 123.2° | 120.0° |
| F17 | C15 | C14 | C13 | 173.3° | 180.0° |
| F17 | C15 | C14 | H6 | 66.5° | 60.0° |
| F17 | C15 | C14 | H7 | 53.2° | 60.0° |
| F16 | C15 | C14 | C13 | 70.2° | 60.0° |
| F16 | C15 | C14 | H6 | 50.0° | 60.0° |
| F16 | C15 | C14 | H7 | 169.6° | 180.0° |
| C15 | C14 | C13 | H6 | 120.2° | 120.0° |
| C15 | C14 | C13 | H7 | 120.2° | 120.0° |
| C15 | C14 | C13 | C12 | 40.6° | 180.0° |
| C15 | C14 | C13 | H4 | 161.1° | 60.0° |
| C15 | C14 | C13 | H5 | 79.8° | 60.0° |
| C15 | C14 | H6 | H7 | 119.4° | 120.0° |
| C14 | C13 | C12 | H4 | 120.4° | 120.0° |
| C14 | C13 | C12 | H5 | 120.5° | 120.0° |
| C14 | C13 | C12 | C11 | 177.0° | 180.0° |
| C14 | C13 | C12 | H2 | 56.6° | 60.0° |
| C14 | C13 | C12 | H3 | 62.5° | 60.0° |
| C14 | C13 | H4 | H5 | 118.6° | 120.0° |
| C13 | C14 | H6 | H7 | 119.4° | 120.0° |
| C13 | C12 | C11 | H2 | 120.4° | 120.0° |
| C13 | C12 | C11 | H3 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 34.7° | 175.0° |
| C13 | C12 | C11 | C19 | 154.6° | 72.6° |
| C13 | C12 | C11 | H1 | 83.1° | 51.1° |
| C13 | C12 | H2 | H3 | 118.7° | 120.0° |
| C12 | C13 | H4 | H5 | 118.6° | 120.0° |
| C12 | C13 | C14 | H6 | 79.6° | 60.0° |
| C12 | C13 | C14 | H7 | 160.8° | 60.0° |
| S25 | C24 | N23 | N06 | 179.6° | 179.9° |
| S25 | C24 | N23 | C22 | 179.9° | 180.0° |
| C24 | S25 | C04 | C03 | 179.9° | 180.0° |
| C24 | S25 | C04 | N05 | 0.1° | 0.3° |
| S25 | C24 | N06 | N05 | 0.2° | 0.3° |
| S25 | C24 | N06 | C07 | 180.0° | 180.0° |
| C04 | S25 | C24 | N23 | 179.5° | 179.7° |
| C04 | S25 | C24 | N06 | 0.2° | 0.3° |
| S25 | C04 | C03 | N05 | 179.9° | 179.7° |
| S25 | C04 | C03 | O02 | 136.5° | 179.7° |
| S25 | C04 | N05 | N06 | 0.0° | 0.2° |
| S25 | C04 | C03 | H11 | 104.7° | 60.3° |
| S25 | C04 | C03 | H12 | 17.6° | 59.7° |
| F27 | C26 | C22 | N23 | 65.3° | 150.0° |
| F27 | C26 | C22 | F28 | 118.7° | 120.0° |
| F27 | C26 | C22 | F29 | 121.8° | 120.0° |
| F27 | C26 | C22 | C07 | 114.3° | 30.0° |
| F27 | C26 | F28 | F29 | 112.9° | 120.0° |
| C24 | N23 | C22 | C26 | 179.8° | 180.0° |
| C24 | N23 | C22 | C07 | 0.2° | 0.0° |
| N23 | C24 | N06 | N05 | 179.5° | 179.8° |
| N23 | C24 | N06 | C07 | 0.3° | 0.1° |
| C22 | N23 | C24 | N06 | 0.3° | 0.1° |
| N23 | C22 | C26 | C07 | 179.5° | 180.0° |
| N23 | C22 | C26 | F28 | 53.4° | 90.0° |
| N23 | C22 | C26 | F29 | 173.0° | 30.1° |
| N23 | C22 | C07 | N06 | 0.0° | 0.0° |
| N23 | C22 | C07 | C08 | 179.8° | 179.9° |
| C12 | C11 | C10 | C19 | 129.4° | 118.1° |
| C12 | C11 | C10 | H1 | 117.6° | 123.8° |
| C12 | C11 | C19 | H1 | 122.3° | 123.7° |
| C12 | C11 | C10 | N09 | 161.5° | 92.7° |
| C12 | C11 | C19 | C20 | 157.0° | 93.4° |
| C11 | C12 | H2 | H3 | 118.7° | 120.0° |
| C11 | C12 | C13 | H4 | 62.5° | 60.0° |
| C11 | C12 | C13 | H5 | 56.6° | 60.0° |
| C12 | C11 | C10 | H15 | 42.7° | 26.3° |
| C12 | C11 | C10 | H16 | 79.8° | 148.3° |
| C12 | C11 | C19 | H17 | 83.9° | 148.0° |
| C12 | C11 | C19 | H18 | 38.0° | 25.3° |
| C24 | N06 | C07 | C22 | 0.2° | 0.1° |
| C24 | N06 | N05 | C04 | 0.2° | 0.1° |
| C24 | N06 | N05 | C07 | 179.7° | 179.6° |
| C24 | N06 | C07 | C08 | 179.7° | 180.0° |
| C10 | C11 | C19 | H1 | 113.3° | 118.1° |
| C11 | C10 | N09 | H15 | 118.8° | 119.0° |
| C11 | C10 | N09 | H16 | 118.8° | 119.0° |
| C10 | C11 | C19 | C20 | 32.7° | 24.8° |
| C11 | C10 | N09 | C20 | 21.4° | 17.0° |
| C11 | C10 | N09 | C08 | 159.1° | 163.0° |
| C10 | C11 | C12 | H2 | 155.1° | 55.0° |
| C10 | C11 | C12 | H3 | 85.8° | 65.0° |
| C11 | C10 | H15 | H16 | 123.5° | 122.0° |
| C10 | C11 | C19 | H17 | 151.7° | 93.8° |
| C10 | C11 | C19 | H18 | 86.4° | 143.5° |
| C19 | C11 | C10 | N09 | 32.1° | 25.4° |
| C11 | C19 | C20 | H17 | 119.1° | 118.7° |
| C11 | C19 | C20 | H18 | 119.0° | 118.7° |
| C11 | C19 | C20 | N09 | 20.3° | 16.3° |
| C11 | C19 | C20 | O21 | 159.2° | 163.7° |
| C19 | C11 | C12 | H2 | 84.9° | 167.4° |
| C19 | C11 | C12 | H3 | 34.2° | 47.4° |
| C19 | C11 | C10 | H15 | 86.7° | 144.4° |
| C19 | C11 | C10 | H16 | 150.9° | 93.5° |
| C11 | C19 | H17 | H18 | 122.8° | 122.6° |
| C22 | C26 | F28 | F29 | 123.5° | 120.0° |
| C26 | C22 | C07 | N06 | 179.6° | 180.0° |
| C26 | C22 | C07 | C08 | 0.6° | 0.1° |
| C07 | C22 | C26 | F28 | 127.0° | 90.0° |
| C07 | C22 | C26 | F29 | 7.5° | 150.0° |
| C22 | C07 | N06 | N05 | 179.6° | 179.6° |
| C22 | C07 | N06 | C08 | 179.8° | 179.9° |
| C22 | C07 | C08 | N09 | 78.6° | 89.9° |
| C22 | C07 | C08 | H13 | 41.4° | 30.1° |
| C22 | C07 | C08 | H14 | 161.5° | 150.0° |
| C04 | C03 | O02 | H11 | 118.8° | 119.9° |
| C04 | C03 | O02 | H12 | 118.8° | 120.0° |
| C04 | C03 | O02 | C01 | 97.5° | 180.0° |
| C03 | C04 | N05 | N06 | 179.8° | 179.9° |
| C04 | C03 | H11 | H12 | 123.4° | 120.0° |
| N05 | C04 | C03 | O02 | 43.7° | 0.0° |
| C04 | N05 | N06 | C07 | 179.9° | 179.6° |
| N05 | C04 | C03 | H11 | 75.1° | 120.0° |
| N05 | C04 | C03 | H12 | 162.5° | 120.0° |
| C03 | O02 | C01 | H8 | 180.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| C03 | O02 | C01 | H10 | 60.0° | 180.0° |
| O02 | C03 | H11 | H12 | 123.4° | 120.1° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | O02 | C03 | H11 | 21.4° | 60.1° |
| C01 | O02 | C03 | H12 | 143.7° | 60.0° |
| N05 | N06 | C07 | C08 | 0.6° | 0.5° |
| N06 | C07 | C08 | N09 | 101.7° | 90.0° |
| N06 | C07 | C08 | H13 | 138.4° | 150.0° |
| N06 | C07 | C08 | H14 | 18.2° | 30.1° |
| C10 | N09 | C08 | C07 | 54.6° | 90.0° |
| C10 | N09 | C20 | C19 | 0.5° | 0.4° |
| C10 | N09 | C20 | C08 | 179.5° | 180.0° |
| C10 | N09 | C20 | O21 | 180.0° | 179.6° |
| N09 | C10 | C11 | H1 | 80.9° | 143.5° |
| C10 | N09 | C08 | H13 | 65.3° | 30.0° |
| C10 | N09 | C08 | H14 | 174.5° | 150.0° |
| N09 | C10 | H15 | H16 | 123.4° | 121.9° |
| C07 | C08 | N09 | C20 | 126.0° | 90.0° |
| C07 | C08 | N09 | H13 | 119.9° | 120.0° |
| C07 | C08 | N09 | H14 | 119.9° | 120.1° |
| C07 | C08 | H13 | H14 | 120.2° | 120.0° |
| C19 | C20 | N09 | O21 | 179.5° | 180.0° |
| C19 | C20 | N09 | C08 | 180.0° | 179.6° |
| C20 | C19 | C11 | H1 | 80.6° | 142.9° |
| C20 | C19 | H17 | H18 | 122.7° | 122.6° |
| C20 | N09 | C08 | H13 | 114.1° | 150.0° |
| C20 | N09 | C08 | H14 | 6.1° | 30.0° |
| C20 | N09 | C10 | H15 | 97.4° | 136.0° |
| C20 | N09 | C10 | H16 | 140.2° | 102.0° |
| N09 | C20 | C19 | H17 | 139.3° | 102.4° |
| N09 | C20 | C19 | H18 | 98.8° | 134.9° |
| C08 | N09 | C20 | O21 | 0.5° | 0.4° |
| N09 | C08 | H13 | H14 | 120.3° | 120.0° |
| C08 | N09 | C10 | H15 | 82.1° | 43.9° |
| C08 | N09 | C10 | H16 | 40.3° | 78.0° |
| O21 | C20 | C19 | H17 | 40.2° | 77.6° |
| O21 | C20 | C19 | H18 | 81.7° | 45.1° |
| H1 | C11 | C12 | H2 | 37.3° | 68.8° |
| H1 | C11 | C12 | H3 | 156.5° | 171.2° |
| H1 | C11 | C10 | H15 | 160.3° | 97.5° |
| H1 | C11 | C10 | H16 | 37.9° | 24.5° |
| H1 | C11 | C19 | H17 | 38.4° | 24.3° |
| H1 | C11 | C19 | H18 | 160.3° | 98.4° |
| H2 | C12 | C13 | H4 | 177.0° | 180.0° |
| H2 | C12 | C13 | H5 | 63.9° | 60.0° |
| H3 | C12 | C13 | H4 | 57.9° | 60.0° |
| H3 | C12 | C13 | H5 | 177.0° | 180.0° |
| H4 | C13 | C14 | H6 | 40.9° | 180.0° |
| H4 | C13 | C14 | H7 | 78.8° | 60.0° |
| H5 | C13 | C14 | H6 | 160.0° | 60.0° |
| H5 | C13 | C14 | H7 | 40.3° | 180.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
