S3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | O23 | sing | 1.43Å | 1.43Å | |
| O23 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| O20 | C12 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | N19 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| N19 | C18 | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.42Å | 1.44Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.49Å | |
| C18 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| F27 | C25 | sing | 1.40Å | 1.31Å | |
| F26 | C25 | sing | 1.40Å | 1.33Å | |
| C16 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | N1 | sing | 1.38Å | 1.36Å | |
| C25 | C8 | sing | 1.51Å | 1.49Å | |
| C25 | F28 | sing | 1.40Å | 1.33Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N1 | H29 | sing | 0.97Å | 1.00Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å | |
| C5 | H35 | sing | 1.08Å | 1.08Å | |
| C7 | H36 | sing | 1.08Å | 1.08Å | |
| C10 | H38 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O23 | C11 | 117.8° | 117.0° |
| O23 | C24 | H46 | 109.5° | 109.5° |
| O23 | C24 | H47 | 109.4° | 109.4° |
| O23 | C24 | H48 | 109.5° | 109.5° |
| O23 | C11 | C10 | 124.8° | 119.6° |
| O23 | C11 | C12 | 114.9° | 119.7° |
| C10 | C11 | C12 | 120.3° | 120.8° |
| C11 | C10 | C14 | 120.5° | 119.5° |
| C11 | C10 | H38 | 119.8° | 120.2° |
| C11 | C12 | O20 | 114.9° | 119.6° |
| C11 | C12 | C13 | 120.1° | 120.7° |
| C10 | C14 | N19 | 118.4° | 121.8° |
| C10 | C14 | C15 | 119.2° | 119.5° |
| C14 | C10 | H38 | 119.7° | 120.3° |
| C12 | O20 | C21 | 118.3° | 117.0° |
| O20 | C12 | C13 | 125.0° | 119.6° |
| O20 | C21 | H40 | 109.5° | 109.5° |
| O20 | C21 | H41 | 109.5° | 109.5° |
| O20 | C21 | H42 | 109.5° | 109.4° |
| C12 | C13 | C15 | 120.8° | 119.7° |
| C12 | C13 | H39 | 119.6° | 120.2° |
| N19 | C14 | C15 | 122.4° | 118.7° |
| C14 | N19 | C18 | 115.9° | 120.4° |
| C14 | C15 | C13 | 119.1° | 119.9° |
| C14 | C15 | C16 | 115.7° | 118.2° |
| N19 | C18 | C22 | 116.8° | 118.6° |
| N19 | C18 | N17 | 126.3° | 122.9° |
| C13 | C15 | C16 | 125.2° | 122.0° |
| C15 | C13 | H39 | 119.6° | 120.1° |
| C15 | C16 | N17 | 120.8° | 118.2° |
| C15 | C16 | N1 | 119.8° | 120.9° |
| C22 | C18 | N17 | 116.9° | 118.5° |
| C18 | C22 | H43 | 109.5° | 109.5° |
| C18 | C22 | H44 | 109.4° | 109.4° |
| C18 | C22 | H45 | 109.4° | 109.5° |
| C18 | N17 | C16 | 118.7° | 121.5° |
| F27 | C25 | F26 | 105.3° | 109.4° |
| F27 | C25 | C8 | 111.9° | 109.5° |
| F27 | C25 | F28 | 107.6° | 109.5° |
| F26 | C25 | C8 | 113.8° | 109.5° |
| F26 | C25 | F28 | 104.9° | 109.5° |
| N17 | C16 | N1 | 119.2° | 120.9° |
| C16 | N1 | C3 | 126.5° | 119.9° |
| C16 | N1 | H29 | 105.1° | 120.1° |
| C8 | C25 | F28 | 112.7° | 109.5° |
| C25 | C8 | C9 | 120.8° | 120.0° |
| C25 | C8 | C7 | 120.1° | 120.0° |
| C8 | C9 | C4 | 120.5° | 120.0° |
| C9 | C8 | C7 | 119.1° | 120.0° |
| C8 | C9 | H37 | 119.7° | 120.0° |
| C9 | C4 | C5 | 119.8° | 120.0° |
| C9 | C4 | H34 | 120.1° | 120.0° |
| C4 | C9 | H37 | 119.7° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C8 | C7 | H36 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H34 | 120.1° | 120.1° |
| C4 | C5 | H35 | 119.7° | 119.9° |
| N1 | C3 | C6 | 106.3° | 109.5° |
| N1 | C3 | C2 | 108.8° | 109.4° |
| C3 | N1 | H29 | 105.1° | 120.0° |
| N1 | C3 | H33 | 110.4° | 109.5° |
| C7 | C6 | C5 | 119.0° | 120.0° |
| C7 | C6 | C3 | 119.7° | 120.0° |
| C6 | C7 | H36 | 119.6° | 120.0° |
| C5 | C6 | C3 | 121.1° | 120.0° |
| C6 | C5 | H35 | 119.7° | 120.1° |
| C6 | C3 | C2 | 112.1° | 109.5° |
| C6 | C3 | H33 | 109.6° | 109.5° |
| C3 | C2 | H31 | 109.5° | 109.5° |
| C3 | C2 | H32 | 109.5° | 109.5° |
| C3 | C2 | H30 | 109.5° | 109.4° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.4° | 109.5° |
| H40 | C21 | H42 | 109.5° | 109.5° |
| H41 | C21 | H42 | 109.5° | 109.5° |
| H43 | C22 | H44 | 109.5° | 109.5° |
| H43 | C22 | H45 | 109.5° | 109.5° |
| H44 | C22 | H45 | 109.5° | 109.5° |
| H46 | C24 | H47 | 109.5° | 109.5° |
| H46 | C24 | H48 | 109.4° | 109.5° |
| H47 | C24 | H48 | 109.5° | 109.4° |
| H31 | C2 | H32 | 109.5° | 109.4° |
| H31 | C2 | H30 | 109.4° | 109.4° |
| H32 | C2 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | O23 | C11 | C10 | 7.7° | 0.0° |
| C24 | O23 | C11 | C12 | 171.5° | 180.0° |
| O23 | C24 | H46 | H47 | 120.0° | 120.0° |
| O23 | C24 | H46 | H48 | 120.0° | 120.1° |
| O23 | C24 | H47 | H48 | 120.0° | 120.0° |
| O23 | C11 | C10 | C12 | 179.2° | 179.9° |
| O23 | C11 | C10 | C14 | 178.8° | 180.0° |
| O23 | C11 | C12 | O20 | 0.0° | 0.1° |
| O23 | C11 | C12 | C13 | 178.4° | 180.0° |
| O23 | C11 | C10 | H38 | 1.2° | 0.2° |
| C11 | O23 | C24 | H46 | 180.0° | 60.0° |
| C11 | O23 | C24 | H47 | 60.0° | 180.0° |
| C11 | O23 | C24 | H48 | 60.0° | 60.0° |
| C11 | C10 | C14 | H38 | 180.0° | 179.8° |
| C10 | C11 | C12 | O20 | 179.2° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C10 | C14 | N19 | 179.3° | 179.7° |
| C11 | C10 | C14 | C15 | 1.0° | 0.2° |
| C12 | C11 | C10 | C14 | 0.3° | 0.1° |
| C11 | C12 | O20 | C13 | 178.2° | 179.8° |
| C11 | C12 | O20 | C21 | 176.0° | 180.0° |
| C11 | C12 | C13 | C15 | 2.1° | 0.2° |
| C12 | C11 | C10 | H38 | 179.7° | 179.7° |
| C11 | C12 | C13 | H39 | 177.9° | 179.7° |
| C10 | C14 | N19 | C15 | 178.3° | 180.0° |
| C10 | C14 | N19 | C18 | 178.6° | 180.0° |
| C10 | C14 | C15 | C13 | 2.1° | 0.6° |
| C10 | C14 | C15 | C16 | 179.1° | 179.5° |
| O20 | C12 | C13 | C15 | 179.8° | 179.6° |
| O20 | C12 | C13 | H39 | 0.2° | 0.2° |
| C12 | O20 | C21 | H40 | 180.0° | 60.0° |
| C12 | O20 | C21 | H41 | 60.0° | 60.1° |
| C12 | O20 | C21 | H42 | 60.0° | 180.0° |
| C21 | O20 | C12 | C13 | 5.7° | 0.2° |
| O20 | C21 | H40 | H41 | 120.0° | 120.0° |
| O20 | C21 | H40 | H42 | 120.0° | 120.0° |
| O20 | C21 | H41 | H42 | 120.0° | 120.0° |
| C12 | C13 | C15 | C14 | 2.7° | 0.6° |
| C12 | C13 | C15 | H39 | 180.0° | 179.4° |
| C12 | C13 | C15 | C16 | 178.7° | 179.5° |
| N19 | C14 | C15 | C13 | 179.6° | 179.4° |
| N19 | C14 | C15 | C16 | 0.9° | 0.5° |
| C14 | N19 | C18 | C22 | 179.4° | 179.4° |
| C14 | N19 | C18 | N17 | 2.4° | 1.2° |
| N19 | C14 | C10 | H38 | 0.7° | 0.1° |
| C15 | C14 | N19 | C18 | 0.4° | 0.0° |
| C14 | C15 | C13 | C16 | 178.6° | 179.9° |
| C14 | C15 | C16 | N17 | 1.1° | 0.0° |
| C14 | C15 | C16 | N1 | 177.1° | 180.0° |
| C15 | C14 | C10 | H38 | 179.0° | 180.0° |
| C14 | C15 | C13 | H39 | 177.3° | 180.0° |
| N19 | C18 | C22 | N17 | 177.3° | 178.3° |
| N19 | C18 | N17 | C16 | 4.4° | 1.8° |
| N19 | C18 | C22 | H43 | 0.0° | 91.7° |
| N19 | C18 | C22 | H44 | 120.0° | 28.2° |
| N19 | C18 | C22 | H45 | 120.0° | 148.2° |
| C13 | C15 | C16 | N17 | 177.5° | 180.0° |
| C13 | C15 | C16 | N1 | 1.5° | 0.1° |
| C15 | C16 | N17 | C18 | 3.6° | 1.2° |
| C15 | C16 | N17 | N1 | 176.0° | 180.0° |
| C15 | C16 | N1 | C3 | 178.3° | 180.0° |
| C15 | C16 | N1 | H29 | 56.0° | 0.2° |
| C16 | C15 | C13 | H39 | 1.3° | 0.0° |
| C22 | C18 | N17 | C16 | 178.6° | 180.0° |
| C18 | C22 | H43 | H44 | 120.0° | 119.9° |
| C18 | C22 | H43 | H45 | 120.0° | 120.1° |
| C18 | C22 | H44 | H45 | 120.0° | 120.0° |
| C18 | N17 | C16 | N1 | 179.6° | 178.9° |
| N17 | C18 | C22 | H43 | 177.3° | 90.0° |
| N17 | C18 | C22 | H44 | 62.7° | 150.0° |
| N17 | C18 | C22 | H45 | 57.3° | 30.1° |
| F27 | C25 | F26 | C8 | 122.9° | 120.0° |
| F27 | C25 | F26 | F28 | 113.4° | 120.0° |
| F27 | C25 | C8 | F28 | 121.5° | 120.0° |
| F27 | C25 | C8 | C9 | 27.0° | 150.3° |
| F27 | C25 | C8 | C7 | 153.1° | 30.0° |
| F26 | C25 | C8 | F28 | 119.3° | 120.0° |
| F26 | C25 | C8 | C9 | 146.2° | 30.3° |
| F26 | C25 | C8 | C7 | 33.9° | 150.0° |
| N17 | C16 | N1 | C3 | 5.6° | 0.0° |
| N17 | C16 | N1 | H29 | 127.9° | 179.7° |
| C16 | N1 | C3 | H29 | 122.3° | 179.7° |
| C16 | N1 | C3 | C6 | 105.1° | 154.7° |
| C16 | N1 | C3 | C2 | 133.9° | 85.3° |
| C16 | N1 | C3 | H33 | 13.7° | 34.7° |
| C25 | C8 | C9 | C7 | 180.0° | 179.7° |
| C25 | C8 | C9 | C4 | 177.2° | 179.7° |
| C25 | C8 | C7 | C6 | 176.1° | 180.0° |
| C25 | C8 | C7 | H36 | 3.9° | 0.0° |
| C25 | C8 | C9 | H37 | 2.8° | 0.2° |
| F28 | C25 | C8 | C9 | 94.5° | 89.7° |
| F28 | C25 | C8 | C7 | 85.5° | 90.0° |
| C8 | C9 | C4 | H37 | 180.0° | 179.5° |
| C8 | C9 | C4 | C5 | 1.5° | 0.5° |
| C9 | C8 | C7 | C6 | 3.9° | 0.3° |
| C8 | C9 | C4 | H34 | 178.5° | 179.7° |
| C9 | C8 | C7 | H36 | 176.1° | 179.8° |
| C4 | C9 | C8 | C7 | 2.7° | 0.6° |
| C9 | C4 | C5 | H34 | 180.0° | 179.8° |
| C9 | C4 | C5 | C6 | 1.3° | 0.2° |
| C9 | C4 | C5 | H35 | 178.7° | 179.8° |
| C8 | C7 | C6 | H36 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 3.7° | 0.0° |
| C8 | C7 | C6 | C3 | 179.0° | 180.0° |
| C7 | C8 | C9 | H37 | 177.3° | 179.9° |
| C4 | C5 | C6 | C7 | 2.4° | 0.0° |
| C4 | C5 | C6 | H35 | 180.0° | 180.0° |
| C4 | C5 | C6 | C3 | 177.6° | 180.0° |
| C5 | C4 | C9 | H37 | 178.6° | 180.0° |
| N1 | C3 | C6 | C7 | 110.8° | 140.0° |
| N1 | C3 | C6 | C5 | 64.4° | 40.0° |
| N1 | C3 | C6 | C2 | 118.8° | 119.9° |
| N1 | C3 | C6 | H33 | 119.3° | 120.0° |
| N1 | C3 | C2 | H33 | 120.7° | 120.1° |
| N1 | C3 | C2 | H31 | 180.0° | 180.0° |
| N1 | C3 | C2 | H32 | 60.0° | 60.0° |
| N1 | C3 | C2 | H30 | 60.0° | 60.1° |
| C7 | C6 | C5 | C3 | 175.2° | 180.0° |
| C7 | C6 | C3 | C2 | 130.4° | 100.0° |
| C7 | C6 | C5 | H35 | 177.6° | 180.0° |
| C7 | C6 | C3 | H33 | 8.5° | 20.0° |
| C5 | C6 | C3 | C2 | 54.4° | 80.0° |
| C6 | C5 | C4 | H34 | 178.7° | 180.0° |
| C5 | C6 | C7 | H36 | 176.3° | 179.9° |
| C5 | C6 | C3 | H33 | 176.3° | 160.0° |
| C6 | C3 | C2 | H33 | 121.9° | 120.0° |
| C6 | C3 | N1 | H29 | 17.1° | 25.0° |
| C3 | C6 | C5 | H35 | 2.4° | 0.0° |
| C3 | C6 | C7 | H36 | 1.1° | 0.0° |
| C6 | C3 | C2 | H31 | 62.6° | 60.0° |
| C6 | C3 | C2 | H32 | 57.4° | 59.9° |
| C6 | C3 | C2 | H30 | 177.3° | 180.0° |
| C2 | C3 | N1 | H29 | 103.9° | 95.0° |
| C3 | C2 | H31 | H32 | 120.0° | 120.0° |
| C3 | C2 | H31 | H30 | 120.0° | 119.9° |
| C3 | C2 | H32 | H30 | 120.0° | 120.0° |
| H29 | N1 | C3 | H33 | 135.9° | 145.0° |
| H34 | C4 | C5 | H35 | 1.3° | 0.0° |
| H34 | C4 | C9 | H37 | 1.5° | 0.2° |
| H40 | C21 | H41 | H42 | 120.0° | 120.0° |
| H43 | C22 | H44 | H45 | 120.0° | 120.1° |
| H46 | C24 | H47 | H48 | 120.0° | 120.0° |
| H31 | C2 | H32 | H30 | 120.0° | 120.0° |
| H31 | C2 | C3 | H33 | 59.3° | 60.0° |
| H32 | C2 | C3 | H33 | 179.3° | 179.9° |
| H30 | C2 | C3 | H33 | 60.8° | 60.0° |
