S3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C17 | sing | 1.51Å | 1.51Å | |
| C24 | N15 | sing | 1.47Å | 1.46Å | |
| F29 | C26 | sing | 1.40Å | 1.33Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C4 | sing | 1.38Å | 1.38Å | |
| C19 | N20 | sing | 1.40Å | 1.38Å | |
| C19 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | F28 | sing | 1.40Å | 1.32Å | |
| C26 | F27 | sing | 1.40Å | 1.33Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C16 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| N1 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | O13 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | O11 | sing | 1.36Å | 1.37Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C21 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C25 | H50 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| N15 | H38 | sing | 0.97Å | 1.00Å | |
| N20 | H43 | sing | 0.97Å | 1.00Å | |
| N20 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C17 | 111.8° | 109.5° |
| C25 | C24 | N15 | 109.2° | 109.5° |
| C25 | C24 | H47 | 109.3° | 109.5° |
| C24 | C25 | H50 | 109.5° | 109.4° |
| C24 | C25 | H48 | 109.5° | 109.5° |
| C24 | C25 | H49 | 109.5° | 109.5° |
| C17 | C24 | N15 | 107.0° | 109.5° |
| C24 | C17 | C18 | 119.8° | 119.9° |
| C24 | C17 | C23 | 121.1° | 120.0° |
| C17 | C24 | H47 | 109.5° | 109.5° |
| C24 | N15 | C4 | 125.1° | 120.0° |
| N15 | C24 | H47 | 110.1° | 109.5° |
| C24 | N15 | H38 | 105.4° | 120.0° |
| F29 | C26 | C22 | 112.7° | 109.5° |
| F29 | C26 | F28 | 105.7° | 109.5° |
| F29 | C26 | F27 | 106.3° | 109.4° |
| C18 | C17 | C23 | 119.0° | 120.1° |
| C17 | C18 | C19 | 121.3° | 119.9° |
| C17 | C18 | H42 | 119.3° | 120.0° |
| C17 | C23 | C22 | 120.8° | 120.1° |
| C17 | C23 | H46 | 119.6° | 119.9° |
| C18 | C19 | N20 | 120.7° | 120.1° |
| C18 | C19 | C21 | 118.5° | 119.8° |
| C19 | C18 | H42 | 119.3° | 120.0° |
| C23 | C22 | C21 | 119.4° | 120.1° |
| C23 | C22 | C26 | 120.2° | 120.0° |
| C22 | C23 | H46 | 119.6° | 119.9° |
| N15 | C4 | N3 | 119.1° | 120.9° |
| N15 | C4 | C5 | 120.4° | 120.9° |
| C4 | N15 | H38 | 105.4° | 120.0° |
| N20 | C19 | C21 | 120.8° | 120.1° |
| C19 | N20 | H43 | 109.5° | 120.0° |
| C19 | N20 | H44 | 109.5° | 120.0° |
| C19 | C21 | C22 | 121.0° | 119.9° |
| C19 | C21 | H45 | 119.6° | 120.1° |
| C21 | C22 | C26 | 120.4° | 119.9° |
| C22 | C21 | H45 | 119.5° | 120.0° |
| C22 | C26 | F28 | 113.0° | 109.5° |
| C22 | C26 | F27 | 112.5° | 109.5° |
| F28 | C26 | F27 | 106.0° | 109.5° |
| C4 | N3 | C2 | 119.2° | 121.5° |
| N3 | C4 | C5 | 120.4° | 118.2° |
| N3 | C2 | C16 | 117.0° | 118.5° |
| N3 | C2 | N1 | 126.2° | 122.9° |
| C4 | C5 | C6 | 125.2° | 121.9° |
| C4 | C5 | C10 | 115.8° | 118.2° |
| C16 | C2 | N1 | 116.7° | 118.5° |
| C2 | C16 | H39 | 109.5° | 109.4° |
| C2 | C16 | H40 | 109.5° | 109.4° |
| C2 | C16 | H41 | 109.5° | 109.4° |
| C2 | N1 | C10 | 115.8° | 120.4° |
| C6 | C5 | C10 | 119.0° | 119.9° |
| C5 | C6 | C7 | 120.7° | 119.6° |
| C5 | C6 | H30 | 119.6° | 120.2° |
| C5 | C10 | N1 | 122.5° | 118.8° |
| C5 | C10 | C9 | 119.2° | 119.4° |
| C6 | C7 | O13 | 125.2° | 119.6° |
| C6 | C7 | C8 | 120.2° | 120.7° |
| C7 | C6 | H30 | 119.6° | 120.2° |
| C14 | O13 | C7 | 118.4° | 117.0° |
| O13 | C14 | H35 | 109.5° | 109.5° |
| O13 | C14 | H36 | 109.5° | 109.4° |
| O13 | C14 | H37 | 109.4° | 109.4° |
| N1 | C10 | C9 | 118.2° | 121.8° |
| C10 | C9 | C8 | 120.6° | 119.5° |
| C10 | C9 | H31 | 119.7° | 120.2° |
| O13 | C7 | C8 | 114.6° | 119.6° |
| C7 | C8 | C9 | 120.2° | 120.7° |
| C7 | C8 | O11 | 114.8° | 119.7° |
| C9 | C8 | O11 | 124.9° | 119.6° |
| C8 | C9 | H31 | 119.7° | 120.3° |
| C8 | O11 | C12 | 117.6° | 117.0° |
| O11 | C12 | H32 | 109.5° | 109.4° |
| O11 | C12 | H33 | 109.5° | 109.5° |
| O11 | C12 | H34 | 109.5° | 109.5° |
| H32 | C12 | H33 | 109.4° | 109.5° |
| H32 | C12 | H34 | 109.5° | 109.5° |
| H33 | C12 | H34 | 109.4° | 109.4° |
| H35 | C14 | H36 | 109.4° | 109.6° |
| H35 | C14 | H37 | 109.5° | 109.5° |
| H36 | C14 | H37 | 109.5° | 109.4° |
| H39 | C16 | H40 | 109.5° | 109.5° |
| H39 | C16 | H41 | 109.5° | 109.5° |
| H40 | C16 | H41 | 109.5° | 109.5° |
| H50 | C25 | H48 | 109.5° | 109.5° |
| H50 | C25 | H49 | 109.5° | 109.5° |
| H48 | C25 | H49 | 109.5° | 109.5° |
| H43 | N20 | H44 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C17 | N15 | 119.4° | 120.0° |
| C25 | C24 | C17 | H47 | 121.2° | 120.0° |
| C25 | C24 | N15 | H47 | 120.0° | 120.0° |
| C25 | C24 | C17 | C18 | 59.2° | 80.1° |
| C25 | C24 | C17 | C23 | 124.3° | 99.7° |
| C25 | C24 | N15 | C4 | 135.6° | 84.9° |
| C24 | C25 | H50 | H48 | 120.0° | 120.0° |
| C24 | C25 | H50 | H49 | 120.0° | 119.9° |
| C24 | C25 | H48 | H49 | 120.0° | 120.0° |
| C25 | C24 | N15 | H38 | 13.4° | 95.0° |
| C17 | C24 | N15 | H47 | 118.9° | 120.0° |
| C24 | C17 | C18 | C23 | 176.6° | 179.8° |
| C24 | C17 | C18 | C19 | 178.9° | 179.7° |
| C24 | C17 | C23 | C22 | 178.9° | 179.7° |
| C17 | C24 | N15 | C4 | 103.3° | 155.0° |
| C24 | C17 | C18 | H42 | 1.1° | 0.2° |
| C24 | C17 | C23 | H46 | 1.1° | 0.3° |
| C17 | C24 | C25 | H50 | 180.0° | 60.0° |
| C17 | C24 | C25 | H48 | 60.0° | 180.0° |
| C17 | C24 | C25 | H49 | 60.0° | 59.9° |
| C17 | C24 | N15 | H38 | 134.6° | 25.0° |
| N15 | C24 | C17 | C18 | 60.3° | 40.0° |
| N15 | C24 | C17 | C23 | 116.2° | 140.2° |
| C24 | N15 | C4 | H38 | 122.1° | 180.0° |
| C24 | N15 | C4 | N3 | 4.2° | 0.1° |
| C24 | N15 | C4 | C5 | 178.4° | 180.0° |
| N15 | C24 | C25 | H50 | 61.9° | 60.0° |
| N15 | C24 | C25 | H48 | 178.2° | 59.9° |
| N15 | C24 | C25 | H49 | 58.2° | 180.0° |
| F29 | C26 | C22 | C23 | 70.4° | 59.9° |
| F29 | C26 | C22 | C21 | 110.7° | 120.0° |
| F29 | C26 | C22 | F28 | 119.8° | 120.1° |
| F29 | C26 | C22 | F27 | 120.2° | 119.9° |
| F29 | C26 | F28 | F27 | 112.6° | 119.9° |
| C17 | C18 | C19 | H42 | 180.0° | 180.0° |
| C18 | C17 | C23 | C22 | 2.4° | 0.0° |
| C17 | C18 | C19 | N20 | 178.9° | 179.9° |
| C17 | C18 | C19 | C21 | 1.7° | 0.0° |
| C18 | C17 | C24 | H47 | 179.6° | 160.0° |
| C18 | C17 | C23 | H46 | 177.6° | 180.0° |
| C23 | C17 | C18 | C19 | 2.3° | 0.0° |
| C17 | C23 | C22 | H46 | 180.0° | 180.0° |
| C17 | C23 | C22 | C21 | 1.8° | 0.0° |
| C17 | C23 | C22 | C26 | 179.3° | 180.0° |
| C23 | C17 | C24 | H47 | 3.1° | 20.3° |
| C23 | C17 | C18 | H42 | 177.7° | 180.0° |
| C18 | C19 | N20 | C21 | 179.4° | 179.9° |
| C18 | C19 | C21 | C22 | 1.1° | 0.0° |
| C18 | C19 | C21 | H45 | 178.9° | 180.0° |
| C18 | C19 | N20 | H43 | 180.0° | 0.1° |
| C18 | C19 | N20 | H44 | 60.0° | 180.0° |
| C23 | C22 | C21 | C19 | 1.2° | 0.0° |
| C23 | C22 | C21 | C26 | 178.9° | 180.0° |
| C23 | C22 | C26 | F28 | 169.8° | 180.0° |
| C23 | C22 | C26 | F27 | 49.8° | 60.0° |
| C23 | C22 | C21 | H45 | 178.8° | 180.0° |
| N15 | C4 | N3 | C5 | 177.3° | 180.0° |
| N15 | C4 | N3 | C2 | 179.1° | 180.0° |
| N15 | C4 | C5 | C6 | 1.0° | 0.0° |
| N15 | C4 | C5 | C10 | 177.6° | 180.0° |
| C4 | N15 | C24 | H47 | 15.6° | 35.0° |
| N20 | C19 | C21 | C22 | 179.5° | 179.9° |
| N20 | C19 | C21 | H45 | 0.5° | 0.1° |
| N20 | C19 | C18 | H42 | 1.1° | 0.0° |
| C19 | N20 | H43 | H44 | 120.0° | 179.9° |
| C19 | C21 | C22 | H45 | 180.0° | 179.9° |
| C19 | C21 | C22 | C26 | 179.9° | 180.0° |
| C21 | C19 | C18 | H42 | 178.3° | 179.9° |
| C21 | C19 | N20 | H43 | 0.6° | 180.0° |
| C21 | C19 | N20 | H44 | 119.4° | 0.1° |
| C21 | C22 | C26 | F28 | 9.1° | 0.0° |
| C21 | C22 | C26 | F27 | 129.1° | 120.0° |
| C21 | C22 | C23 | H46 | 178.2° | 180.0° |
| C22 | C26 | F28 | F27 | 123.7° | 120.0° |
| C26 | C22 | C21 | H45 | 0.1° | 0.1° |
| C26 | C22 | C23 | H46 | 0.7° | 0.0° |
| C4 | N3 | C2 | C16 | 179.6° | 180.0° |
| C4 | N3 | C2 | N1 | 2.4° | 0.0° |
| N3 | C4 | C5 | C6 | 178.3° | 180.0° |
| N3 | C4 | C5 | C10 | 0.3° | 0.0° |
| N3 | C4 | N15 | H38 | 117.9° | 180.0° |
| C2 | N3 | C4 | C5 | 1.7° | 0.0° |
| N3 | C2 | C16 | N1 | 177.5° | 179.9° |
| N3 | C2 | N1 | C10 | 1.4° | 0.1° |
| N3 | C2 | C16 | H39 | 0.0° | 90.0° |
| N3 | C2 | C16 | H40 | 120.0° | 150.0° |
| N3 | C2 | C16 | H41 | 120.0° | 30.0° |
| C4 | C5 | C6 | C10 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C4 | C5 | C10 | N1 | 0.7° | 0.0° |
| C4 | C5 | C10 | C9 | 179.7° | 179.9° |
| C4 | C5 | C6 | H30 | 0.1° | 0.1° |
| C5 | C4 | N15 | H38 | 59.5° | 0.0° |
| C16 | C2 | N1 | C10 | 178.6° | 180.0° |
| C2 | C16 | H39 | H40 | 120.0° | 120.0° |
| C2 | C16 | H39 | H41 | 120.0° | 119.9° |
| C2 | C16 | H40 | H41 | 120.0° | 119.9° |
| C2 | N1 | C10 | C5 | 0.2° | 0.1° |
| C2 | N1 | C10 | C9 | 179.9° | 180.0° |
| N1 | C2 | C16 | H39 | 177.5° | 90.0° |
| N1 | C2 | C16 | H40 | 57.5° | 30.1° |
| N1 | C2 | C16 | H41 | 62.5° | 150.0° |
| C5 | C6 | C7 | H30 | 180.0° | 179.9° |
| C6 | C5 | C10 | N1 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 0.9° | 0.1° |
| C5 | C6 | C7 | O13 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C10 | C5 | C6 | C7 | 1.2° | 0.1° |
| C5 | C10 | N1 | C9 | 179.7° | 179.9° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C5 | C6 | H30 | 178.8° | 179.9° |
| C5 | C10 | C9 | H31 | 179.7° | 180.0° |
| C6 | C7 | O13 | C14 | 0.5° | 0.1° |
| C6 | C7 | O13 | C8 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | O11 | 179.6° | 179.9° |
| C14 | O13 | C7 | C8 | 179.1° | 179.9° |
| O13 | C14 | H35 | H36 | 120.0° | 120.0° |
| O13 | C14 | H35 | H37 | 120.0° | 120.0° |
| O13 | C14 | H36 | H37 | 120.0° | 119.9° |
| N1 | C10 | C9 | C8 | 180.0° | 179.9° |
| N1 | C10 | C9 | H31 | 0.0° | 0.1° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H31 | 180.0° | 180.0° |
| C10 | C9 | C8 | O11 | 179.9° | 179.9° |
| O13 | C7 | C8 | C9 | 179.9° | 180.0° |
| O13 | C7 | C8 | O11 | 0.0° | 0.1° |
| O13 | C7 | C6 | H30 | 0.5° | 0.1° |
| C7 | O13 | C14 | H35 | 180.0° | 60.0° |
| C7 | O13 | C14 | H36 | 60.0° | 60.1° |
| C7 | O13 | C14 | H37 | 60.0° | 180.0° |
| C7 | C8 | C9 | O11 | 179.9° | 179.9° |
| C7 | C8 | O11 | C12 | 179.1° | 180.0° |
| C8 | C7 | C6 | H30 | 179.1° | 179.9° |
| C7 | C8 | C9 | H31 | 180.0° | 180.0° |
| C9 | C8 | O11 | C12 | 0.8° | 0.1° |
| C8 | O11 | C12 | H32 | 180.0° | 60.0° |
| C8 | O11 | C12 | H33 | 60.0° | 60.0° |
| C8 | O11 | C12 | H34 | 60.0° | 179.9° |
| O11 | C8 | C9 | H31 | 0.1° | 0.1° |
| O11 | C12 | H32 | H33 | 120.0° | 120.0° |
| O11 | C12 | H32 | H34 | 120.0° | 120.0° |
| O11 | C12 | H33 | H34 | 120.0° | 120.0° |
| H47 | C24 | C25 | H50 | 58.7° | 180.0° |
| H47 | C24 | C25 | H48 | 61.3° | 60.0° |
| H47 | C24 | C25 | H49 | 178.7° | 60.1° |
| H47 | C24 | N15 | H38 | 106.6° | 145.0° |
| H32 | C12 | H33 | H34 | 119.9° | 120.0° |
| H35 | C14 | H36 | H37 | 120.0° | 120.0° |
| H39 | C16 | H40 | H41 | 120.0° | 120.1° |
| H50 | C25 | H48 | H49 | 120.0° | 120.0° |
