SZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.45Å | |
| C9 | C19 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.41Å | 1.37Å | Aromatic |
| C10 | N20 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N21 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | S28 | sing | 1.76Å | 1.77Å | |
| C13 | N20 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | N21 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C14 | C16 | sing | 1.54Å | 1.51Å | |
| C15 | C17 | sing | 1.54Å | 1.51Å | |
| C16 | C18 | sing | 1.55Å | 1.51Å | |
| C17 | C18 | sing | 1.55Å | 1.51Å | |
| C18 | N22 | sing | 1.46Å | 1.47Å | |
| C19 | F25 | sing | 1.40Å | 1.36Å | |
| C19 | F26 | sing | 1.40Å | 1.36Å | |
| C19 | F27 | sing | 1.40Å | 1.35Å | |
| N22 | S28 | sing | 1.66Å | 1.71Å | |
| O23 | S28 | doub | 1.42Å | 1.45Å | |
| O24 | S28 | doub | 1.42Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C7 | 122.1° | 120.7° |
| C1 | C6 | C10 | 116.6° | 119.9° |
| C6 | C1 | H1 | 119.0° | 119.7° |
| C1 | C6 | H6 | 121.7° | 120.1° |
| C1 | C7 | C12 | 121.0° | 120.5° |
| C7 | C1 | H1 | 118.9° | 119.7° |
| C1 | C7 | H7 | 119.5° | 119.8° |
| C4 | C2 | C8 | 121.4° | 119.9° |
| C2 | C4 | C9 | 119.0° | 120.1° |
| C4 | C2 | H2 | 119.3° | 120.0° |
| C2 | C4 | H4 | 120.5° | 119.9° |
| C2 | C8 | C3 | 118.8° | 119.7° |
| C2 | C8 | C13 | 120.4° | 120.2° |
| C8 | C2 | H2 | 119.3° | 120.1° |
| C5 | C3 | C8 | 120.3° | 119.8° |
| C3 | C5 | C9 | 120.5° | 120.1° |
| C5 | C3 | H3 | 119.9° | 120.1° |
| C3 | C5 | H5 | 119.8° | 119.9° |
| C3 | C8 | C13 | 120.6° | 120.1° |
| C8 | C3 | H3 | 119.9° | 120.1° |
| C4 | C9 | C5 | 119.9° | 120.3° |
| C4 | C9 | C19 | 120.7° | 119.8° |
| C9 | C4 | H4 | 120.5° | 119.9° |
| C5 | C9 | C19 | 119.4° | 119.9° |
| C9 | C5 | H5 | 119.7° | 119.9° |
| C6 | C10 | C11 | 121.1° | 119.4° |
| C6 | C10 | N20 | 129.5° | 133.4° |
| C10 | C6 | H6 | 121.7° | 120.0° |
| C7 | C12 | C11 | 117.0° | 119.8° |
| C7 | C12 | S28 | 119.0° | 120.1° |
| C12 | C7 | H7 | 119.5° | 119.8° |
| C8 | C13 | N20 | 125.5° | 125.1° |
| C8 | C13 | N21 | 125.8° | 125.1° |
| C9 | C19 | F25 | 112.6° | 109.5° |
| C9 | C19 | F26 | 113.8° | 109.5° |
| C9 | C19 | F27 | 113.4° | 109.5° |
| C11 | C10 | N20 | 109.3° | 107.2° |
| C10 | C11 | C12 | 122.2° | 119.8° |
| C10 | C11 | N21 | 104.4° | 106.2° |
| C10 | N20 | C13 | 108.2° | 109.6° |
| C12 | C11 | N21 | 133.4° | 134.0° |
| C11 | C12 | S28 | 124.0° | 120.1° |
| C11 | N21 | C13 | 109.5° | 107.2° |
| C11 | N21 | HN21 | 125.2° | 126.4° |
| C12 | S28 | N22 | 101.5° | 107.2° |
| C12 | S28 | O23 | 107.1° | 106.4° |
| C12 | S28 | O24 | 105.0° | 106.4° |
| N20 | C13 | N21 | 108.5° | 109.8° |
| C13 | N21 | HN21 | 125.2° | 126.4° |
| C15 | C14 | C16 | 107.6° | 106.6° |
| C14 | C15 | C17 | 107.5° | 106.6° |
| C15 | C14 | H14 | 110.0° | 110.0° |
| C15 | C14 | H14A | 109.9° | 110.0° |
| C14 | C15 | H15 | 110.0° | 110.1° |
| C14 | C15 | H15A | 110.0° | 110.1° |
| C14 | C16 | C18 | 107.7° | 104.2° |
| C16 | C14 | H14 | 109.9° | 110.0° |
| C16 | C14 | H14A | 110.0° | 110.0° |
| C14 | C16 | H16 | 109.9° | 110.5° |
| C14 | C16 | H16A | 109.9° | 110.4° |
| C15 | C17 | C18 | 107.4° | 104.2° |
| C17 | C15 | H15 | 109.9° | 110.0° |
| C17 | C15 | H15A | 110.0° | 110.0° |
| C15 | C17 | H17 | 110.0° | 110.5° |
| C15 | C17 | H17A | 110.0° | 110.5° |
| C16 | C18 | C17 | 107.8° | 102.7° |
| C16 | C18 | N22 | 107.5° | 110.7° |
| C18 | C16 | H16 | 109.9° | 110.5° |
| C18 | C16 | H16A | 109.9° | 110.5° |
| C16 | C18 | H18 | 111.3° | 110.7° |
| C17 | C18 | N22 | 106.9° | 110.8° |
| C18 | C17 | H17 | 110.0° | 110.4° |
| C18 | C17 | H17A | 110.0° | 110.5° |
| C17 | C18 | H18 | 111.2° | 110.8° |
| C18 | N22 | S28 | 118.3° | 120.0° |
| N22 | C18 | H18 | 111.9° | 110.8° |
| C18 | N22 | HN22 | 107.2° | 120.0° |
| F25 | C19 | F26 | 108.0° | 109.5° |
| F25 | C19 | F27 | 104.9° | 109.5° |
| F26 | C19 | F27 | 103.2° | 109.4° |
| N22 | S28 | O23 | 107.1° | 106.4° |
| N22 | S28 | O24 | 111.4° | 106.4° |
| S28 | N22 | HN22 | 107.2° | 120.0° |
| O23 | S28 | O24 | 122.5° | 123.2° |
| H14 | C14 | H14A | 109.5° | 110.1° |
| H15 | C15 | H15A | 109.5° | 110.0° |
| H16 | C16 | H16A | 109.5° | 110.6° |
| H17 | C17 | H17A | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C7 | H1 | 180.0° | 179.8° |
| C1 | C6 | C10 | H6 | 180.0° | 180.0° |
| C6 | C1 | C7 | C12 | 0.5° | 0.1° |
| C1 | C6 | C10 | C11 | 1.6° | 0.0° |
| C1 | C6 | C10 | N20 | 178.4° | 179.9° |
| C6 | C1 | C7 | H7 | 179.5° | 180.0° |
| C7 | C1 | C6 | C10 | 0.7° | 0.0° |
| C1 | C7 | C12 | H7 | 180.0° | 179.9° |
| C1 | C7 | C12 | C11 | 0.7° | 0.1° |
| C1 | C7 | C12 | S28 | 179.0° | 179.9° |
| C7 | C1 | C6 | H6 | 179.3° | 180.0° |
| C4 | C2 | C8 | H2 | 180.0° | 179.8° |
| C4 | C2 | C8 | C3 | 0.3° | 0.1° |
| C2 | C4 | C9 | H4 | 180.0° | 180.0° |
| C2 | C4 | C9 | C5 | 0.6° | 0.0° |
| C4 | C2 | C8 | C13 | 176.2° | 180.0° |
| C2 | C4 | C9 | C19 | 179.7° | 180.0° |
| C2 | C8 | C3 | C5 | 1.3° | 0.1° |
| C2 | C8 | C3 | C13 | 175.9° | 179.9° |
| C8 | C2 | C4 | C9 | 0.1° | 0.0° |
| C2 | C8 | C13 | N20 | 10.6° | 0.1° |
| C2 | C8 | C13 | N21 | 163.5° | 180.0° |
| C2 | C8 | C3 | H3 | 178.7° | 179.9° |
| C8 | C2 | C4 | H4 | 179.9° | 180.0° |
| C5 | C3 | C8 | H3 | 180.0° | 179.9° |
| C3 | C5 | C9 | C4 | 1.6° | 0.0° |
| C3 | C5 | C9 | H5 | 180.0° | 180.0° |
| C5 | C3 | C8 | C13 | 177.2° | 180.0° |
| C3 | C5 | C9 | C19 | 179.3° | 180.0° |
| C8 | C3 | C5 | C9 | 2.0° | 0.0° |
| C3 | C8 | C13 | N20 | 173.6° | 180.0° |
| C3 | C8 | C13 | N21 | 12.3° | 0.1° |
| C3 | C8 | C2 | H2 | 179.7° | 179.7° |
| C8 | C3 | C5 | H5 | 178.0° | 179.9° |
| C4 | C9 | C5 | C19 | 179.1° | 180.0° |
| C4 | C9 | C19 | F25 | 73.3° | 90.0° |
| C4 | C9 | C19 | F26 | 50.1° | 150.0° |
| C4 | C9 | C19 | F27 | 167.7° | 30.0° |
| C9 | C4 | C2 | H2 | 179.9° | 179.7° |
| C4 | C9 | C5 | H5 | 178.4° | 180.0° |
| C5 | C9 | C19 | F25 | 105.8° | 90.0° |
| C5 | C9 | C19 | F26 | 130.8° | 30.0° |
| C5 | C9 | C19 | F27 | 13.2° | 150.0° |
| C9 | C5 | C3 | H3 | 178.0° | 179.9° |
| C5 | C9 | C4 | H4 | 179.4° | 180.0° |
| C6 | C10 | C11 | N20 | 177.4° | 180.0° |
| C6 | C10 | C11 | C12 | 1.4° | 0.0° |
| C6 | C10 | C11 | N21 | 178.3° | 180.0° |
| C6 | C10 | N20 | C13 | 177.1° | 180.0° |
| C10 | C6 | C1 | H1 | 179.3° | 179.7° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | S28 | 179.7° | 180.0° |
| C7 | C12 | C11 | N21 | 179.4° | 180.0° |
| C7 | C12 | S28 | N22 | 109.6° | 115.4° |
| C7 | C12 | S28 | O23 | 138.2° | 1.9° |
| C7 | C12 | S28 | O24 | 6.5° | 131.1° |
| C12 | C7 | C1 | H1 | 179.5° | 179.7° |
| C8 | C13 | N20 | C10 | 173.9° | 179.9° |
| C8 | C13 | N21 | C11 | 173.3° | 179.9° |
| C8 | C13 | N20 | N21 | 175.0° | 180.0° |
| C13 | C8 | C2 | H2 | 3.8° | 0.2° |
| C13 | C8 | C3 | H3 | 2.8° | 0.2° |
| C8 | C13 | N21 | HN21 | 6.7° | 0.0° |
| C9 | C19 | F25 | F26 | 126.6° | 120.0° |
| C9 | C19 | F25 | F27 | 123.9° | 120.0° |
| C9 | C19 | F26 | F27 | 123.4° | 120.0° |
| C19 | C9 | C4 | H4 | 0.3° | 0.0° |
| C19 | C9 | C5 | H5 | 0.7° | 0.0° |
| C10 | C11 | C12 | N21 | 179.6° | 180.0° |
| C10 | C11 | C12 | S28 | 179.9° | 180.0° |
| C11 | C10 | N20 | C13 | 0.0° | 0.0° |
| C10 | C11 | N21 | C13 | 1.6° | 0.0° |
| C11 | C10 | C6 | H6 | 178.4° | 180.0° |
| C10 | C11 | N21 | HN21 | 178.4° | 180.0° |
| N20 | C10 | C11 | C12 | 178.8° | 180.0° |
| N20 | C10 | C11 | N21 | 0.9° | 0.0° |
| C10 | N20 | C13 | N21 | 1.0° | 0.0° |
| N20 | C10 | C6 | H6 | 1.6° | 0.1° |
| C12 | C11 | N21 | C13 | 178.1° | 180.0° |
| C11 | C12 | S28 | N22 | 70.7° | 64.6° |
| C11 | C12 | S28 | O23 | 41.5° | 178.1° |
| C11 | C12 | S28 | O24 | 173.2° | 48.9° |
| C11 | C12 | C7 | H7 | 179.3° | 180.0° |
| C12 | C11 | N21 | HN21 | 1.9° | 0.0° |
| N21 | C11 | C12 | S28 | 0.3° | 0.0° |
| C11 | N21 | C13 | N20 | 1.7° | 0.0° |
| C11 | N21 | C13 | HN21 | 180.0° | 180.0° |
| C12 | S28 | N22 | C18 | 77.3° | 65.0° |
| C12 | S28 | N22 | O23 | 112.2° | 113.5° |
| C12 | S28 | N22 | O24 | 111.3° | 113.5° |
| C12 | S28 | O23 | O24 | 121.2° | 123.0° |
| S28 | C12 | C7 | H7 | 1.0° | 0.0° |
| C12 | S28 | N22 | HN22 | 161.4° | 115.0° |
| N20 | C13 | N21 | HN21 | 178.3° | 180.0° |
| C15 | C14 | C16 | H14 | 119.7° | 119.3° |
| C15 | C14 | C16 | H14A | 119.7° | 119.3° |
| C14 | C15 | C17 | H15 | 119.7° | 119.3° |
| C14 | C15 | C17 | H15A | 119.7° | 119.3° |
| C15 | C14 | C16 | C18 | 11.1° | 23.6° |
| C14 | C15 | C17 | C18 | 12.8° | 23.6° |
| C15 | C14 | H14 | H14A | 120.9° | 121.4° |
| C14 | C15 | H15 | H15A | 120.9° | 121.4° |
| C15 | C14 | C16 | H16 | 108.6° | 95.1° |
| C15 | C14 | C16 | H16A | 130.8° | 142.3° |
| C14 | C15 | C17 | H17 | 106.8° | 142.3° |
| C14 | C15 | C17 | H17A | 132.5° | 95.1° |
| C16 | C14 | C15 | C17 | 14.8° | 0.0° |
| C14 | C16 | C18 | H16 | 119.7° | 118.7° |
| C14 | C16 | C18 | H16A | 119.7° | 118.6° |
| C14 | C16 | C18 | C17 | 3.2° | 38.0° |
| C14 | C16 | C18 | N22 | 118.1° | 156.3° |
| C16 | C14 | H14 | H14A | 120.9° | 121.4° |
| C16 | C14 | C15 | H15 | 134.5° | 119.3° |
| C16 | C14 | C15 | H15A | 104.9° | 119.3° |
| C14 | C16 | H16 | H16A | 120.9° | 122.6° |
| C14 | C16 | C18 | H18 | 119.1° | 80.4° |
| C15 | C17 | C18 | C16 | 6.0° | 38.0° |
| C15 | C17 | C18 | H17 | 119.6° | 118.7° |
| C15 | C17 | C18 | H17A | 119.7° | 118.7° |
| C15 | C17 | C18 | N22 | 109.4° | 156.2° |
| C17 | C15 | C14 | H14 | 134.5° | 119.3° |
| C17 | C15 | C14 | H14A | 104.9° | 119.3° |
| C17 | C15 | H15 | H15A | 120.9° | 121.4° |
| C15 | C17 | H17 | H17A | 121.0° | 122.6° |
| C15 | C17 | C18 | H18 | 128.3° | 80.3° |
| C16 | C18 | C17 | N22 | 115.3° | 118.3° |
| C16 | C18 | C17 | H18 | 122.3° | 118.3° |
| C16 | C18 | N22 | H18 | 122.5° | 123.3° |
| C16 | C18 | N22 | S28 | 106.0° | 144.3° |
| C18 | C16 | C14 | H14 | 130.8° | 142.9° |
| C18 | C16 | C14 | H14A | 108.6° | 95.7° |
| C18 | C16 | H16 | H16A | 120.8° | 122.6° |
| C16 | C18 | C17 | H17 | 113.7° | 156.6° |
| C16 | C18 | C17 | H17A | 125.6° | 80.7° |
| C16 | C18 | N22 | HN22 | 132.7° | 35.7° |
| C17 | C18 | N22 | H18 | 122.0° | 123.4° |
| C17 | C18 | N22 | S28 | 138.4° | 102.4° |
| C18 | C17 | C15 | H15 | 132.5° | 95.7° |
| C18 | C17 | C15 | H15A | 106.9° | 142.9° |
| C17 | C18 | C16 | H16 | 116.6° | 80.7° |
| C17 | C18 | C16 | H16A | 122.9° | 156.6° |
| C18 | C17 | H17 | H17A | 121.0° | 122.6° |
| C17 | C18 | N22 | HN22 | 17.2° | 77.6° |
| C18 | N22 | S28 | HN22 | 121.3° | 180.0° |
| C18 | N22 | S28 | O23 | 170.5° | 48.5° |
| C18 | N22 | S28 | O24 | 34.0° | 178.5° |
| N22 | C18 | C16 | H16 | 1.7° | 37.6° |
| N22 | C18 | C16 | H16A | 122.2° | 85.1° |
| N22 | C18 | C17 | H17 | 131.0° | 85.1° |
| N22 | C18 | C17 | H17A | 10.3° | 37.5° |
| F25 | C19 | F26 | F27 | 110.8° | 120.0° |
| N22 | S28 | O23 | O24 | 130.5° | 123.0° |
| S28 | N22 | C18 | H18 | 16.4° | 21.0° |
| O23 | S28 | N22 | HN22 | 49.3° | 131.5° |
| O24 | S28 | N22 | HN22 | 87.2° | 1.5° |
| H1 | C1 | C6 | H6 | 0.7° | 0.3° |
| H1 | C1 | C7 | H7 | 0.5° | 0.2° |
| H2 | C2 | C4 | H4 | 0.0° | 0.3° |
| H3 | C3 | C5 | H5 | 2.0° | 0.1° |
| H14 | C14 | C15 | H15 | 105.8° | 121.4° |
| H14 | C14 | C15 | H15A | 14.8° | 0.0° |
| H14 | C14 | C16 | H16 | 11.1° | 24.2° |
| H14 | C14 | C16 | H16A | 109.5° | 98.5° |
| H14A | C14 | C15 | H15 | 14.8° | 0.0° |
| H14A | C14 | C15 | H15A | 135.4° | 121.4° |
| H14A | C14 | C16 | H16 | 131.7° | 145.6° |
| H14A | C14 | C16 | H16A | 11.1° | 23.0° |
| H15 | C15 | C17 | H17 | 12.9° | 23.0° |
| H15 | C15 | C17 | H17A | 107.8° | 145.6° |
| H15A | C15 | C17 | H17 | 133.5° | 98.4° |
| H15A | C15 | C17 | H17A | 12.8° | 24.2° |
| H16 | C16 | C18 | H18 | 121.2° | 160.9° |
| H16A | C16 | C18 | H18 | 0.6° | 38.3° |
| H17 | C17 | C18 | H18 | 8.6° | 38.4° |
| H17A | C17 | C18 | H18 | 112.1° | 161.0° |
| H18 | C18 | N22 | HN22 | 104.8° | 159.0° |
