X49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| F16 | C15 | sing | 1.40Å | 1.34Å | |
| F18 | C15 | sing | 1.40Å | 1.35Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | F17 | sing | 1.40Å | 1.35Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| F28 | C26 | sing | 1.40Å | 1.33Å | |
| N23 | C24 | doub | 1.31Å | 1.27Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.38Å | Aromatic |
| F29 | C26 | sing | 1.40Å | 1.35Å | |
| C11 | C19 | sing | 1.55Å | 1.54Å | |
| C11 | C10 | sing | 1.55Å | 1.55Å | |
| S25 | C24 | sing | 1.77Å | 1.79Å | Aromatic |
| S25 | C04 | sing | 1.77Å | 1.82Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C26 | C22 | sing | 1.51Å | 1.45Å | |
| C26 | F27 | sing | 1.40Å | 1.35Å | |
| C24 | N06 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | C07 | doub | 1.34Å | 1.34Å | Aromatic |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| C20 | N09 | sing | 1.34Å | 1.36Å | |
| N06 | C07 | sing | 1.39Å | 1.35Å | Aromatic |
| N06 | N05 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.51Å | 1.50Å | |
| C04 | C03 | sing | 1.51Å | 1.49Å | |
| C04 | N05 | doub | 1.29Å | 1.26Å | Aromatic |
| N09 | C08 | sing | 1.47Å | 1.45Å | |
| C03 | O02 | sing | 1.43Å | 1.43Å | |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | 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) |
| C14 | C13 | C12 | 111.3° | 109.4° |
| C13 | C14 | C15 | 110.9° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C14 | C13 | H14 | 109.0° | 109.4° |
| C13 | C14 | H15 | 109.1° | 109.5° |
| C13 | C14 | H16 | 109.1° | 109.5° |
| C13 | C12 | C11 | 112.8° | 109.4° |
| C13 | C12 | H11 | 108.6° | 109.5° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C12 | C13 | H13 | 109.0° | 109.5° |
| C12 | C13 | H14 | 109.0° | 109.5° |
| F16 | C15 | F18 | 106.8° | 109.5° |
| F16 | C15 | C14 | 113.0° | 109.5° |
| F16 | C15 | F17 | 105.8° | 109.4° |
| F18 | C15 | C14 | 110.8° | 109.5° |
| F18 | C15 | F17 | 108.6° | 109.4° |
| C14 | C15 | F17 | 111.6° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C15 | C14 | H16 | 109.1° | 109.4° |
| C12 | C11 | C19 | 111.6° | 111.0° |
| C12 | C11 | C10 | 110.4° | 110.8° |
| C12 | C11 | H10 | 110.9° | 110.9° |
| C11 | C12 | H11 | 108.6° | 109.5° |
| C11 | C12 | H12 | 108.7° | 109.4° |
| F28 | C26 | F29 | 107.4° | 109.4° |
| F28 | C26 | C22 | 113.6° | 109.5° |
| F28 | C26 | F27 | 106.8° | 109.4° |
| C24 | N23 | C22 | 105.0° | 108.9° |
| N23 | C24 | S25 | 140.2° | 145.0° |
| N23 | C24 | N06 | 110.7° | 109.6° |
| N23 | C22 | C26 | 121.6° | 125.8° |
| N23 | C22 | C07 | 111.8° | 108.4° |
| F29 | C26 | C22 | 112.5° | 109.5° |
| F29 | C26 | F27 | 104.7° | 109.5° |
| C19 | C11 | C10 | 102.3° | 101.7° |
| C11 | C19 | C20 | 103.8° | 104.3° |
| C19 | C11 | H10 | 110.7° | 111.0° |
| C11 | C19 | H17 | 110.9° | 110.5° |
| C11 | C19 | H18 | 110.9° | 110.5° |
| C11 | C10 | N09 | 102.4° | 105.5° |
| C11 | C10 | H8 | 111.2° | 110.2° |
| C11 | C10 | H9 | 111.2° | 110.3° |
| C10 | C11 | H10 | 110.7° | 111.1° |
| C24 | S25 | C04 | 85.9° | 94.3° |
| S25 | C24 | N06 | 109.1° | 105.5° |
| S25 | C04 | C03 | 118.2° | 127.0° |
| S25 | C04 | N05 | 117.0° | 105.9° |
| C19 | C20 | O21 | 128.2° | 125.0° |
| C19 | C20 | N09 | 107.6° | 110.1° |
| C20 | C19 | H17 | 110.9° | 110.6° |
| C20 | C19 | H18 | 110.9° | 110.3° |
| C22 | C26 | F27 | 111.3° | 109.5° |
| C26 | C22 | C07 | 126.6° | 125.8° |
| C24 | N06 | C07 | 109.2° | 105.7° |
| C24 | N06 | N05 | 118.4° | 114.9° |
| C22 | C07 | N06 | 103.2° | 107.4° |
| C22 | C07 | C08 | 133.2° | 126.3° |
| O21 | C20 | N09 | 124.2° | 124.9° |
| C20 | N09 | C10 | 113.7° | 111.3° |
| C20 | N09 | C08 | 120.7° | 124.4° |
| C07 | N06 | N05 | 132.3° | 139.4° |
| N06 | C07 | C08 | 123.5° | 126.3° |
| N06 | N05 | C04 | 109.7° | 119.4° |
| C10 | N09 | C08 | 125.5° | 124.3° |
| N09 | C10 | H8 | 111.2° | 110.3° |
| N09 | C10 | H9 | 111.2° | 110.2° |
| C07 | C08 | N09 | 111.7° | 109.5° |
| C07 | C08 | H6 | 108.9° | 109.5° |
| C07 | C08 | H7 | 108.9° | 109.5° |
| C03 | C04 | N05 | 124.8° | 127.1° |
| C04 | C03 | O02 | 106.5° | 109.4° |
| C04 | C03 | H4 | 110.2° | 109.5° |
| C04 | C03 | H5 | 110.2° | 109.5° |
| N09 | C08 | H6 | 108.9° | 109.5° |
| N09 | C08 | H7 | 108.9° | 109.4° |
| C03 | O02 | C01 | 117.8° | 114.0° |
| O02 | C03 | H4 | 110.2° | 109.5° |
| O02 | C03 | H5 | 110.2° | 109.4° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 110.2° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13 | 120.3° | 120.0° |
| C14 | C13 | C12 | H14 | 120.3° | 119.9° |
| C13 | C14 | C15 | F16 | 20.3° | 59.9° |
| C13 | C14 | C15 | F18 | 140.2° | 180.0° |
| C13 | C14 | C15 | H15 | 120.2° | 120.0° |
| C13 | C14 | C15 | H16 | 120.2° | 120.0° |
| C13 | C14 | C15 | F17 | 98.7° | 60.0° |
| C14 | C13 | C12 | C11 | 10.0° | 180.0° |
| C14 | C13 | C12 | H11 | 130.5° | 60.0° |
| C14 | C13 | C12 | H12 | 110.5° | 60.1° |
| C14 | C13 | H13 | H14 | 119.1° | 120.0° |
| C13 | C14 | H15 | H16 | 119.3° | 120.0° |
| C12 | C13 | C14 | C15 | 111.5° | 180.0° |
| C13 | C12 | C11 | H11 | 120.5° | 120.0° |
| C13 | C12 | C11 | H12 | 120.5° | 120.0° |
| C13 | C12 | C11 | C19 | 104.7° | 66.5° |
| C13 | C12 | C11 | C10 | 142.3° | 178.7° |
| C13 | C12 | C11 | H10 | 19.2° | 57.4° |
| C13 | C12 | H11 | H12 | 118.5° | 120.0° |
| C12 | C13 | H13 | H14 | 119.2° | 120.1° |
| C12 | C13 | C14 | H15 | 8.7° | 60.0° |
| C12 | C13 | C14 | H16 | 128.3° | 60.0° |
| F16 | C15 | F18 | C14 | 123.5° | 120.1° |
| F16 | C15 | F18 | F17 | 113.6° | 120.0° |
| F16 | C15 | C14 | F17 | 119.0° | 120.0° |
| F16 | C15 | C14 | H15 | 140.5° | 180.0° |
| F16 | C15 | C14 | H16 | 99.9° | 60.0° |
| F18 | C15 | C14 | F17 | 121.1° | 120.0° |
| F18 | C15 | C14 | H15 | 99.6° | 60.0° |
| F18 | C15 | C14 | H16 | 19.9° | 60.0° |
| C15 | C14 | C13 | H13 | 8.8° | 60.0° |
| C15 | C14 | C13 | H14 | 128.2° | 60.0° |
| C15 | C14 | H15 | H16 | 119.4° | 120.0° |
| F17 | C15 | C14 | H15 | 21.5° | 60.0° |
| F17 | C15 | C14 | H16 | 141.1° | 180.0° |
| C12 | C11 | C19 | C10 | 118.0° | 117.9° |
| C12 | C11 | C19 | H10 | 124.0° | 123.8° |
| C12 | C11 | C10 | H10 | 123.2° | 123.8° |
| C12 | C11 | C19 | C20 | 87.7° | 93.3° |
| C12 | C11 | C10 | N09 | 88.9° | 92.6° |
| C12 | C11 | C10 | H8 | 152.2° | 26.4° |
| C12 | C11 | C10 | H9 | 29.9° | 148.3° |
| C11 | C12 | H11 | H12 | 118.5° | 120.0° |
| C11 | C12 | C13 | H13 | 110.3° | 60.0° |
| C11 | C12 | C13 | H14 | 130.3° | 60.1° |
| C12 | C11 | C19 | H17 | 31.4° | 25.6° |
| C12 | C11 | C19 | H18 | 153.2° | 148.2° |
| F28 | C26 | C22 | N23 | 9.4° | 30.0° |
| F28 | C26 | F29 | C22 | 125.7° | 120.0° |
| F28 | C26 | F29 | F27 | 113.3° | 120.0° |
| F28 | C26 | C22 | F27 | 120.6° | 120.0° |
| F28 | C26 | C22 | C07 | 172.3° | 150.1° |
| N23 | C24 | S25 | N06 | 179.8° | 179.5° |
| N23 | C24 | S25 | C04 | 179.9° | 179.9° |
| C24 | N23 | C22 | C26 | 179.2° | 180.0° |
| C24 | N23 | C22 | C07 | 0.6° | 0.0° |
| N23 | C24 | N06 | C07 | 0.2° | 0.0° |
| N23 | C24 | N06 | N05 | 180.0° | 180.0° |
| N23 | C22 | C26 | F29 | 131.7° | 149.9° |
| C22 | N23 | C24 | S25 | 179.3° | 179.5° |
| N23 | C22 | C26 | C07 | 178.3° | 180.0° |
| N23 | C22 | C26 | F27 | 111.2° | 90.0° |
| C22 | N23 | C24 | N06 | 0.5° | 0.0° |
| N23 | C22 | C07 | N06 | 0.5° | 0.0° |
| N23 | C22 | C07 | C08 | 179.9° | 180.0° |
| F29 | C26 | C22 | F27 | 117.2° | 120.0° |
| F29 | C26 | C22 | C07 | 50.0° | 30.1° |
| C19 | C11 | C10 | H10 | 118.0° | 118.2° |
| C11 | C19 | C20 | H17 | 119.1° | 118.8° |
| C11 | C19 | C20 | H18 | 119.1° | 118.6° |
| C11 | C19 | C20 | O21 | 160.7° | 163.7° |
| C11 | C19 | C20 | N09 | 19.5° | 15.9° |
| C19 | C11 | C10 | N09 | 29.9° | 25.4° |
| C19 | C11 | C10 | H8 | 88.9° | 144.4° |
| C19 | C11 | C10 | H9 | 148.7° | 93.7° |
| C19 | C11 | C12 | H11 | 134.8° | 53.5° |
| C19 | C11 | C12 | H12 | 15.8° | 173.5° |
| C11 | C19 | H17 | H18 | 122.6° | 122.5° |
| C10 | C11 | C19 | C20 | 30.3° | 24.6° |
| C11 | C10 | N09 | C20 | 19.8° | 17.3° |
| C11 | C10 | N09 | H8 | 118.9° | 119.0° |
| C11 | C10 | N09 | H9 | 118.9° | 119.1° |
| C11 | C10 | N09 | C08 | 160.9° | 163.0° |
| C11 | C10 | H8 | H9 | 123.3° | 122.0° |
| C10 | C11 | C12 | H11 | 21.8° | 58.7° |
| C10 | C11 | C12 | H12 | 97.2° | 61.3° |
| C10 | C11 | C19 | H17 | 149.3° | 143.5° |
| C10 | C11 | C19 | H18 | 88.8° | 93.9° |
| S25 | C24 | N06 | C07 | 179.7° | 179.7° |
| S25 | C24 | N06 | N05 | 0.2° | 0.3° |
| C24 | S25 | C04 | C03 | 180.0° | 179.9° |
| C24 | S25 | C04 | N05 | 0.5° | 0.4° |
| C04 | S25 | C24 | N06 | 0.3° | 0.4° |
| S25 | C04 | N05 | N06 | 0.5° | 0.2° |
| S25 | C04 | C03 | N05 | 179.4° | 179.7° |
| S25 | C04 | C03 | O02 | 166.7° | 179.7° |
| S25 | C04 | C03 | H4 | 73.7° | 59.7° |
| S25 | C04 | C03 | H5 | 47.1° | 60.4° |
| C19 | C20 | O21 | N09 | 179.8° | 179.5° |
| C19 | C20 | N09 | C10 | 0.2° | 0.8° |
| C19 | C20 | N09 | C08 | 179.6° | 179.4° |
| C20 | C19 | C11 | H10 | 148.3° | 142.9° |
| C20 | C19 | H17 | H18 | 122.7° | 122.5° |
| C26 | C22 | C07 | N06 | 179.0° | 180.0° |
| C26 | C22 | C07 | C08 | 1.5° | 0.0° |
| F27 | C26 | C22 | C07 | 67.1° | 89.9° |
| C24 | N06 | C07 | C22 | 0.2° | 0.0° |
| C24 | N06 | C07 | N05 | 179.8° | 179.9° |
| C24 | N06 | C07 | C08 | 179.8° | 180.0° |
| C24 | N06 | N05 | C04 | 0.2° | 0.1° |
| C22 | C07 | N06 | C08 | 179.6° | 180.0° |
| C22 | C07 | N06 | N05 | 179.6° | 179.9° |
| C22 | C07 | C08 | N09 | 77.3° | 90.1° |
| C22 | C07 | C08 | H6 | 43.1° | 30.0° |
| C22 | C07 | C08 | H7 | 162.4° | 150.0° |
| O21 | C20 | N09 | C10 | 179.6° | 179.6° |
| O21 | C20 | N09 | C08 | 0.2° | 0.2° |
| O21 | C20 | C19 | H17 | 41.6° | 45.0° |
| O21 | C20 | C19 | H18 | 80.3° | 77.6° |
| C20 | N09 | C10 | C08 | 179.3° | 179.8° |
| C20 | N09 | C08 | C07 | 70.9° | 90.3° |
| C20 | N09 | C08 | H6 | 168.8° | 149.7° |
| C20 | N09 | C08 | H7 | 49.5° | 29.7° |
| C20 | N09 | C10 | H8 | 99.1° | 136.3° |
| C20 | N09 | C10 | H9 | 138.6° | 101.8° |
| N09 | C20 | C19 | H17 | 138.6° | 134.6° |
| N09 | C20 | C19 | H18 | 99.5° | 102.8° |
| C07 | N06 | N05 | C04 | 180.0° | 180.0° |
| N06 | C07 | C08 | N09 | 102.2° | 90.0° |
| N06 | C07 | C08 | H6 | 137.5° | 150.0° |
| N06 | C07 | C08 | H7 | 18.2° | 29.9° |
| N05 | N06 | C07 | C08 | 0.0° | 0.1° |
| N06 | N05 | C04 | C03 | 179.9° | 180.0° |
| C10 | N09 | C08 | C07 | 109.8° | 90.0° |
| C10 | N09 | C08 | H6 | 10.5° | 30.0° |
| C10 | N09 | C08 | H7 | 129.8° | 150.0° |
| N09 | C10 | H8 | H9 | 123.3° | 121.9° |
| N09 | C10 | C11 | H10 | 147.9° | 143.6° |
| C07 | C08 | N09 | H6 | 120.3° | 120.0° |
| C07 | C08 | N09 | H7 | 120.3° | 120.0° |
| C07 | C08 | H6 | H7 | 119.0° | 120.0° |
| C04 | C03 | O02 | H4 | 119.5° | 120.0° |
| C04 | C03 | O02 | H5 | 119.5° | 120.0° |
| C04 | C03 | O02 | C01 | 77.6° | 180.0° |
| C04 | C03 | H4 | H5 | 121.3° | 120.1° |
| N05 | C04 | C03 | O02 | 12.7° | 0.0° |
| N05 | C04 | C03 | H4 | 106.8° | 120.0° |
| N05 | C04 | C03 | H5 | 132.3° | 119.9° |
| N09 | C08 | H6 | H7 | 119.0° | 120.0° |
| C08 | N09 | C10 | H8 | 80.3° | 44.0° |
| C08 | N09 | C10 | H9 | 42.0° | 77.9° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | H4 | H5 | 121.4° | 120.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | O02 | C03 | H4 | 42.0° | 60.0° |
| C01 | O02 | C03 | H5 | 162.9° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H8 | C10 | C11 | H10 | 29.1° | 97.3° |
| H9 | C10 | C11 | H10 | 93.3° | 24.6° |
| H10 | C11 | C12 | H11 | 101.2° | 177.4° |
| H10 | C11 | C12 | H12 | 139.7° | 62.6° |
| H10 | C11 | C19 | H17 | 92.7° | 98.2° |
| H10 | C11 | C19 | H18 | 29.2° | 24.4° |
| H11 | C12 | C13 | H13 | 10.2° | 179.9° |
| H11 | C12 | C13 | H14 | 109.2° | 60.0° |
| H12 | C12 | C13 | H13 | 129.2° | 59.9° |
| H12 | C12 | C13 | H14 | 9.8° | 180.0° |
| H13 | C13 | C14 | H15 | 129.0° | 180.0° |
| H13 | C13 | C14 | H16 | 111.4° | 59.9° |
| H14 | C13 | C14 | H15 | 111.6° | 60.0° |
| H14 | C13 | C14 | H16 | 8.0° | 180.0° |
