SX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C18 | sing | 1.74Å | 1.75Å | |
| C13 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C8 | N2 | sing | 1.48Å | 1.45Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| O1 | C7 | doub | 1.22Å | 1.25Å | |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| BR1 | C4 | sing | 1.89Å | 1.91Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C18 | C13 | 123.6° | 120.0° |
| CL1 | C18 | C17 | 118.6° | 120.0° |
| C13 | C18 | C17 | 117.8° | 119.9° |
| C18 | C13 | C14 | 119.7° | 120.0° |
| C18 | C13 | C12 | 119.5° | 120.0° |
| C18 | C17 | C16 | 122.1° | 120.0° |
| C18 | C17 | H17 | 118.9° | 120.0° |
| C16 | C17 | H17 | 118.9° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.1° | 120.0° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C14 | C15 | H15 | 120.5° | 120.0° |
| C15 | C14 | C13 | 121.3° | 120.1° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.1° |
| C13 | C12 | C11 | 113.0° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C13 | C12 | H12A | 107.5° | 109.5° |
| C11 | C12 | H12 | 108.3° | 109.5° |
| C11 | C12 | H12A | 107.5° | 109.4° |
| C12 | C11 | C10 | 113.3° | 109.9° |
| C12 | C11 | N2 | 108.0° | 109.9° |
| C12 | C11 | H11 | 105.5° | 109.9° |
| H12 | C12 | H12A | 112.3° | 109.4° |
| C10 | C11 | N2 | 100.8° | 107.4° |
| C10 | C11 | H11 | 112.2° | 109.9° |
| C11 | C10 | C9 | 106.3° | 103.0° |
| C11 | C10 | H10 | 110.6° | 110.7° |
| C11 | C10 | H10A | 111.2° | 110.7° |
| N2 | C11 | H11 | 117.2° | 109.9° |
| C11 | N2 | C8 | 108.1° | 108.5° |
| C11 | N2 | C7 | 128.2° | 125.9° |
| C9 | C10 | H10 | 110.5° | 110.7° |
| C9 | C10 | H10A | 111.3° | 110.8° |
| C10 | C9 | C8 | 104.6° | 101.6° |
| C10 | C9 | H9 | 111.1° | 111.0° |
| C10 | C9 | H9A | 112.2° | 111.0° |
| H10 | C10 | H10A | 107.0° | 110.7° |
| C8 | C9 | H9 | 111.1° | 111.0° |
| C8 | C9 | H9A | 112.1° | 111.0° |
| C9 | C8 | N2 | 103.7° | 104.8° |
| C9 | C8 | H8 | 111.5° | 110.3° |
| C9 | C8 | H8A | 112.7° | 110.4° |
| H9 | C9 | H9A | 105.8° | 111.0° |
| N2 | C8 | H8 | 111.5° | 110.3° |
| N2 | C8 | H8A | 112.7° | 110.4° |
| C8 | N2 | C7 | 123.2° | 125.6° |
| H8 | C8 | H8A | 105.1° | 110.5° |
| N2 | C7 | O1 | 121.6° | 120.0° |
| N2 | C7 | C6 | 118.7° | 120.0° |
| O1 | C7 | C6 | 119.6° | 120.0° |
| C7 | C6 | C5 | 118.9° | 120.2° |
| C7 | C6 | C1 | 121.3° | 120.2° |
| C5 | C6 | C1 | 119.8° | 119.6° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C6 | C1 | C2 | 118.8° | 119.7° |
| C6 | C1 | N1 | 123.4° | 120.2° |
| C2 | C1 | N1 | 117.8° | 120.2° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C1 | N1 | HN1 | 109.5° | 120.0° |
| C1 | N1 | HN1A | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C5 | C4 | BR1 | 122.0° | 119.8° |
| C5 | C4 | C3 | 119.4° | 120.3° |
| BR1 | C4 | C3 | 118.5° | 119.8° |
| C4 | C3 | C2 | 120.3° | 120.4° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C3 | C2 | H2 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C18 | C13 | C17 | 179.9° | 179.7° |
| CL1 | C18 | C17 | C16 | 179.9° | 180.0° |
| CL1 | C18 | C17 | H17 | 0.1° | 0.0° |
| CL1 | C18 | C13 | C14 | 179.3° | 179.7° |
| CL1 | C18 | C13 | C12 | 0.6° | 0.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.3° |
| C13 | C18 | C17 | H17 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 0.6° | 0.6° |
| C18 | C13 | C14 | C12 | 178.7° | 179.6° |
| C18 | C13 | C14 | H14 | 179.4° | 179.7° |
| C18 | C13 | C12 | C11 | 78.2° | 82.8° |
| C18 | C13 | C12 | H12 | 161.8° | 157.2° |
| C18 | C13 | C12 | H12A | 40.2° | 37.2° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C17 | C18 | C13 | C14 | 0.8° | 0.6° |
| C17 | C18 | C13 | C12 | 179.5° | 179.7° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| H17 | C17 | C16 | C15 | 179.4° | 180.0° |
| H17 | C17 | C16 | H16 | 0.6° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| H16 | C16 | C15 | C14 | 179.2° | 180.0° |
| H16 | C16 | C15 | H15 | 0.8° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 179.3° | 179.7° |
| H15 | C15 | C14 | C13 | 179.8° | 179.7° |
| H15 | C15 | C14 | H14 | 0.2° | 0.1° |
| C14 | C13 | C12 | C11 | 100.4° | 96.9° |
| C14 | C13 | C12 | H12 | 19.6° | 23.1° |
| C14 | C13 | C12 | H12A | 141.1° | 143.1° |
| H14 | C14 | C13 | C12 | 0.7° | 0.0° |
| C13 | C12 | C11 | H12 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12A | 118.5° | 120.0° |
| C13 | C12 | H12 | H12A | 118.5° | 120.0° |
| C13 | C12 | C11 | C10 | 60.7° | 64.7° |
| C13 | C12 | C11 | N2 | 171.5° | 177.3° |
| C13 | C12 | C11 | H11 | 62.5° | 56.3° |
| C11 | C12 | H12 | H12A | 118.6° | 119.9° |
| C12 | C11 | C10 | N2 | 115.2° | 119.5° |
| C12 | C11 | C10 | H11 | 119.3° | 121.0° |
| C12 | C11 | N2 | H11 | 118.9° | 121.0° |
| C12 | C11 | C10 | C9 | 88.3° | 141.6° |
| C12 | C11 | C10 | H10 | 151.7° | 100.0° |
| C12 | C11 | C10 | H10A | 33.0° | 23.1° |
| C12 | C11 | N2 | C8 | 78.1° | 118.3° |
| C12 | C11 | N2 | C7 | 94.0° | 61.5° |
| H12 | C12 | C11 | C10 | 59.3° | 55.3° |
| H12 | C12 | C11 | N2 | 51.5° | 62.7° |
| H12 | C12 | C11 | H11 | 177.5° | 176.3° |
| H12A | C12 | C11 | C10 | 179.1° | 175.2° |
| H12A | C12 | C11 | N2 | 70.1° | 57.2° |
| H12A | C12 | C11 | H11 | 56.0° | 63.7° |
| C10 | C11 | N2 | H11 | 122.1° | 119.5° |
| C11 | C10 | C9 | H10 | 120.0° | 118.4° |
| C11 | C10 | C9 | H10A | 121.2° | 118.4° |
| C11 | C10 | H10 | H10A | 121.3° | 123.1° |
| C11 | C10 | C9 | C8 | 5.0° | 35.5° |
| C11 | C10 | C9 | H9 | 125.0° | 82.5° |
| C11 | C10 | C9 | H9A | 116.8° | 153.5° |
| C10 | C11 | N2 | C8 | 41.0° | 1.2° |
| C10 | C11 | N2 | C7 | 146.9° | 178.9° |
| N2 | C11 | C10 | C9 | 26.9° | 22.1° |
| N2 | C11 | C10 | H10 | 93.1° | 140.5° |
| N2 | C11 | C10 | H10A | 148.2° | 96.4° |
| C11 | N2 | C8 | C9 | 38.8° | 24.3° |
| C11 | N2 | C8 | C7 | 172.6° | 179.9° |
| C11 | N2 | C8 | H8 | 158.8° | 143.0° |
| C11 | N2 | C8 | H8A | 83.4° | 94.6° |
| C11 | N2 | C7 | O1 | 179.4° | 4.9° |
| C11 | N2 | C7 | C6 | 1.2° | 175.1° |
| H11 | C11 | C10 | C9 | 152.4° | 97.4° |
| H11 | C11 | C10 | H10 | 32.4° | 21.0° |
| H11 | C11 | C10 | H10A | 86.3° | 144.1° |
| H11 | C11 | N2 | C8 | 163.1° | 120.7° |
| H11 | C11 | N2 | C7 | 24.8° | 59.4° |
| C9 | C10 | H10 | H10A | 121.3° | 123.3° |
| C10 | C9 | C8 | H9 | 120.0° | 118.1° |
| C10 | C9 | C8 | H9A | 121.8° | 118.1° |
| C10 | C9 | H9 | H9A | 122.0° | 123.9° |
| C10 | C9 | C8 | N2 | 19.1° | 37.1° |
| C10 | C9 | C8 | H8 | 139.1° | 155.8° |
| C10 | C9 | C8 | H8A | 103.0° | 81.8° |
| H10 | C10 | C9 | C8 | 115.0° | 153.9° |
| H10 | C10 | C9 | H9 | 5.0° | 35.8° |
| H10 | C10 | C9 | H9A | 123.2° | 88.1° |
| H10A | C10 | C9 | C8 | 126.3° | 82.9° |
| H10A | C10 | C9 | H9 | 113.7° | 159.0° |
| H10A | C10 | C9 | H9A | 4.5° | 35.1° |
| C8 | C9 | H9 | H9A | 121.9° | 123.9° |
| C9 | C8 | N2 | H8 | 120.0° | 118.7° |
| C9 | C8 | N2 | H8A | 122.1° | 118.9° |
| C9 | C8 | H8 | H8A | 122.3° | 122.3° |
| C9 | C8 | N2 | C7 | 148.7° | 155.9° |
| H9 | C9 | C8 | N2 | 100.9° | 81.0° |
| H9 | C9 | C8 | H8 | 19.1° | 37.7° |
| H9 | C9 | C8 | H8A | 137.0° | 160.1° |
| H9A | C9 | C8 | N2 | 140.9° | 155.1° |
| H9A | C9 | C8 | H8 | 99.1° | 86.1° |
| H9A | C9 | C8 | H8A | 18.8° | 36.2° |
| N2 | C8 | H8 | H8A | 122.4° | 122.4° |
| C8 | N2 | C7 | O1 | 8.4° | 175.3° |
| C8 | N2 | C7 | C6 | 172.2° | 4.7° |
| H8 | C8 | N2 | C7 | 28.6° | 37.2° |
| H8A | C8 | N2 | C7 | 89.2° | 85.2° |
| N2 | C7 | O1 | C6 | 179.4° | 180.0° |
| N2 | C7 | C6 | C5 | 67.4° | 39.7° |
| N2 | C7 | C6 | C1 | 113.4° | 140.0° |
| O1 | C7 | C6 | C5 | 112.0° | 140.3° |
| O1 | C7 | C6 | C1 | 67.2° | 40.1° |
| C7 | C6 | C5 | C1 | 179.2° | 179.7° |
| C7 | C6 | C1 | C2 | 178.8° | 180.0° |
| C7 | C6 | C1 | N1 | 0.5° | 0.0° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C5 | H5 | 1.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | N1 | 178.7° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | BR1 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | N1 | 178.5° | 180.0° |
| C6 | C1 | N1 | HN1 | 106.0° | 7.4° |
| C6 | C1 | N1 | HN1A | 133.9° | 172.6° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C2 | C1 | N1 | HN1 | 75.6° | 172.7° |
| C2 | C1 | N1 | HN1A | 44.5° | 7.4° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C1 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| N1 | C1 | C2 | C3 | 178.6° | 180.0° |
| N1 | C1 | C2 | H2 | 1.4° | 0.0° |
| C5 | C4 | BR1 | C3 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| H5 | C5 | C4 | BR1 | 0.2° | 0.0° |
| H5 | C5 | C4 | C3 | 179.8° | 180.0° |
| BR1 | C4 | C3 | C2 | 179.9° | 179.7° |
| BR1 | C4 | C3 | H3 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 179.8° | 179.7° |
| H3 | C3 | C2 | H2 | 0.2° | 0.1° |
