SX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C18 | doub | 1.21Å | 1.22Å | |
| C18 | O4 | sing | 1.34Å | 1.35Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O2 | C15 | doub | 1.21Å | 1.23Å | |
| N2 | C15 | sing | 1.35Å | 1.38Å | |
| C14 | N2 | sing | 1.39Å | 1.42Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| BR1 | C11 | sing | 1.89Å | 1.89Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | N1 | sing | 1.35Å | 1.40Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C18 | O4 | 120.4° | 120.0° |
| O3 | C18 | C17 | 126.4° | 120.0° |
| O4 | C18 | C17 | 113.2° | 120.1° |
| C18 | O4 | HO4 | 109.5° | 117.0° |
| C18 | C17 | C16 | 112.1° | 109.5° |
| C18 | C17 | H17 | 108.6° | 109.4° |
| C18 | C17 | H17A | 108.0° | 109.4° |
| C16 | C17 | H17 | 108.6° | 109.5° |
| C16 | C17 | H17A | 108.0° | 109.5° |
| C17 | C16 | C15 | 114.0° | 109.5° |
| C17 | C16 | H16 | 108.0° | 109.5° |
| C17 | C16 | H16A | 107.0° | 109.5° |
| H17 | C17 | H17A | 111.5° | 109.5° |
| C15 | C16 | H16 | 108.0° | 109.4° |
| C15 | C16 | H16A | 107.0° | 109.4° |
| C16 | C15 | O2 | 123.9° | 120.0° |
| C16 | C15 | N2 | 111.1° | 120.1° |
| H16 | C16 | H16A | 113.1° | 109.5° |
| O2 | C15 | N2 | 125.0° | 120.0° |
| C15 | N2 | C14 | 125.5° | 120.0° |
| C15 | N2 | HN2 | 117.2° | 120.0° |
| C14 | N2 | HN2 | 117.3° | 120.0° |
| N2 | C14 | C13 | 122.1° | 120.2° |
| N2 | C14 | C9 | 118.7° | 120.1° |
| C13 | C14 | C9 | 119.2° | 119.7° |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C14 | C9 | C10 | 120.0° | 119.6° |
| C14 | C9 | C8 | 122.6° | 120.2° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.4° |
| C13 | C12 | H12 | 120.0° | 119.8° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C12 | C11 | BR1 | 121.0° | 119.9° |
| C12 | C11 | C10 | 120.8° | 120.3° |
| BR1 | C11 | C10 | 118.2° | 119.8° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.1° | 120.1° |
| C10 | C9 | C8 | 117.3° | 120.2° |
| C9 | C8 | N1 | 121.8° | 120.0° |
| C9 | C8 | O1 | 116.2° | 119.9° |
| N1 | C8 | O1 | 122.0° | 120.1° |
| C8 | N1 | C6 | 124.1° | 120.6° |
| C8 | N1 | C7 | 115.8° | 120.6° |
| C6 | N1 | C7 | 116.7° | 118.8° |
| N1 | C6 | C4 | 116.6° | 108.8° |
| N1 | C6 | H6 | 107.2° | 109.6° |
| N1 | C6 | H6A | 105.5° | 109.6° |
| N1 | C7 | C2 | 115.8° | 109.0° |
| N1 | C7 | H7 | 107.4° | 109.6° |
| N1 | C7 | H7A | 105.9° | 109.6° |
| C4 | C6 | H6 | 107.2° | 109.6° |
| C4 | C6 | H6A | 105.5° | 109.7° |
| C6 | C4 | C5 | 109.7° | 109.5° |
| C6 | C4 | C3 | 113.3° | 109.3° |
| C6 | C4 | H4 | 106.4° | 109.5° |
| H6 | C6 | H6A | 115.3° | 109.6° |
| C5 | C4 | C3 | 108.6° | 109.5° |
| C5 | C4 | H4 | 111.3° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| C4 | C3 | C2 | 110.0° | 109.5° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C4 | C3 | H3A | 109.2° | 109.4° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H5 | C5 | H5B | 109.4° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C2 | C3 | H3A | 109.2° | 109.5° |
| C3 | C2 | C7 | 110.0° | 109.3° |
| C3 | C2 | C1 | 109.4° | 109.5° |
| C3 | C2 | H2 | 110.0° | 109.5° |
| H3 | C3 | H3A | 109.9° | 109.4° |
| C2 | C7 | H7 | 107.4° | 109.5° |
| C2 | C7 | H7A | 106.0° | 109.6° |
| C7 | C2 | C1 | 111.8° | 109.5° |
| C7 | C2 | H2 | 107.5° | 109.4° |
| H7 | C7 | H7A | 114.6° | 109.6° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C18 | O4 | C17 | 179.8° | 179.7° |
| O3 | C18 | O4 | HO4 | 0.0° | 0.0° |
| O3 | C18 | C17 | C16 | 144.6° | 0.0° |
| O3 | C18 | C17 | H17 | 95.4° | 120.0° |
| O3 | C18 | C17 | H17A | 25.8° | 120.0° |
| O4 | C18 | C17 | C16 | 35.2° | 179.7° |
| O4 | C18 | C17 | H17 | 84.8° | 60.3° |
| O4 | C18 | C17 | H17A | 154.1° | 59.7° |
| C17 | C18 | O4 | HO4 | 179.8° | 179.7° |
| C18 | C17 | C16 | H17 | 120.0° | 120.0° |
| C18 | C17 | C16 | H17A | 118.9° | 120.0° |
| C18 | C17 | H17 | H17A | 119.0° | 119.9° |
| C18 | C17 | C16 | C15 | 58.9° | 180.0° |
| C18 | C17 | C16 | H16 | 61.0° | 60.0° |
| C18 | C17 | C16 | H16A | 176.9° | 60.0° |
| C16 | C17 | H17 | H17A | 118.9° | 120.1° |
| C17 | C16 | C15 | H16 | 120.0° | 120.0° |
| C17 | C16 | C15 | H16A | 118.0° | 120.0° |
| C17 | C16 | H16 | H16A | 118.2° | 120.1° |
| C17 | C16 | C15 | O2 | 10.0° | 0.0° |
| C17 | C16 | C15 | N2 | 169.5° | 180.0° |
| H17 | C17 | C16 | C15 | 179.0° | 60.0° |
| H17 | C17 | C16 | H16 | 59.0° | 180.0° |
| H17 | C17 | C16 | H16A | 63.0° | 60.0° |
| H17A | C17 | C16 | C15 | 59.9° | 60.0° |
| H17A | C17 | C16 | H16 | 179.9° | 60.0° |
| H17A | C17 | C16 | H16A | 58.1° | 180.0° |
| C15 | C16 | H16 | H16A | 118.2° | 119.9° |
| C16 | C15 | O2 | N2 | 179.5° | 180.0° |
| C16 | C15 | N2 | C14 | 178.8° | 174.0° |
| C16 | C15 | N2 | HN2 | 1.2° | 5.9° |
| H16 | C16 | C15 | O2 | 130.0° | 120.0° |
| H16 | C16 | C15 | N2 | 49.6° | 60.0° |
| H16A | C16 | C15 | O2 | 108.0° | 120.0° |
| H16A | C16 | C15 | N2 | 72.5° | 60.0° |
| O2 | C15 | N2 | C14 | 1.6° | 6.0° |
| O2 | C15 | N2 | HN2 | 178.3° | 174.1° |
| C15 | N2 | C14 | HN2 | 180.0° | 179.9° |
| C15 | N2 | C14 | C13 | 45.8° | 24.7° |
| C15 | N2 | C14 | C9 | 131.6° | 155.0° |
| N2 | C14 | C13 | C9 | 177.5° | 179.7° |
| N2 | C14 | C13 | C12 | 178.7° | 179.9° |
| N2 | C14 | C13 | H13 | 1.3° | 0.0° |
| N2 | C14 | C9 | C10 | 179.2° | 179.8° |
| N2 | C14 | C9 | C8 | 2.7° | 0.3° |
| HN2 | N2 | C14 | C13 | 134.1° | 155.2° |
| HN2 | N2 | C14 | C9 | 48.4° | 25.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.1° |
| C14 | C13 | C12 | H12 | 179.4° | 179.9° |
| C13 | C14 | C9 | C10 | 1.6° | 0.5° |
| C13 | C14 | C9 | C8 | 179.8° | 180.0° |
| C9 | C14 | C13 | C12 | 1.3° | 0.2° |
| C9 | C14 | C13 | H13 | 178.7° | 179.7° |
| C14 | C9 | C10 | C11 | 1.2° | 0.5° |
| C14 | C9 | C10 | C8 | 178.2° | 179.5° |
| C14 | C9 | C10 | H10 | 178.8° | 179.7° |
| C14 | C9 | C8 | N1 | 67.2° | 116.7° |
| C14 | C9 | C8 | O1 | 111.6° | 63.4° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | BR1 | 179.8° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| H13 | C13 | C12 | C11 | 179.4° | 180.0° |
| H13 | C13 | C12 | H12 | 0.5° | 0.1° |
| C12 | C11 | BR1 | C10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| H12 | C12 | C11 | BR1 | 0.2° | 0.1° |
| H12 | C12 | C11 | C10 | 179.9° | 180.0° |
| BR1 | C11 | C10 | C9 | 179.5° | 179.8° |
| BR1 | C11 | C10 | H10 | 0.5° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C10 | C9 | C8 | N1 | 114.6° | 63.8° |
| C10 | C9 | C8 | O1 | 66.5° | 116.2° |
| H10 | C10 | C9 | C8 | 0.5° | 0.2° |
| C9 | C8 | N1 | O1 | 178.8° | 180.0° |
| C9 | C8 | N1 | C6 | 19.4° | 4.4° |
| C9 | C8 | N1 | C7 | 177.8° | 175.3° |
| C8 | N1 | C6 | C7 | 158.2° | 179.7° |
| C8 | N1 | C6 | C4 | 126.8° | 126.4° |
| C8 | N1 | C6 | H6 | 113.2° | 113.8° |
| C8 | N1 | C6 | H6A | 10.1° | 6.4° |
| C8 | N1 | C7 | C2 | 122.3° | 126.4° |
| C8 | N1 | C7 | H7 | 2.3° | 6.6° |
| C8 | N1 | C7 | H7A | 120.6° | 113.7° |
| O1 | C8 | N1 | C6 | 161.8° | 175.6° |
| O1 | C8 | N1 | C7 | 3.4° | 4.8° |
| N1 | C6 | C4 | H6 | 120.0° | 119.7° |
| N1 | C6 | C4 | H6A | 116.7° | 119.9° |
| N1 | C6 | H6 | H6A | 117.0° | 120.3° |
| N1 | C6 | C4 | C5 | 161.5° | 174.5° |
| N1 | C6 | C4 | C3 | 39.9° | 54.6° |
| N1 | C6 | C4 | H4 | 78.1° | 65.4° |
| C6 | N1 | C7 | C2 | 37.7° | 53.3° |
| C6 | N1 | C7 | H7 | 157.7° | 173.1° |
| C6 | N1 | C7 | H7A | 79.4° | 66.6° |
| C7 | N1 | C6 | C4 | 31.4° | 53.3° |
| C7 | N1 | C6 | H6 | 88.6° | 66.5° |
| C7 | N1 | C6 | H6A | 148.1° | 173.3° |
| N1 | C7 | C2 | C3 | 51.8° | 54.4° |
| N1 | C7 | C2 | H7 | 120.0° | 119.9° |
| N1 | C7 | C2 | H7A | 117.1° | 119.9° |
| N1 | C7 | H7 | H7A | 117.4° | 120.3° |
| N1 | C7 | C2 | C1 | 173.5° | 174.4° |
| N1 | C7 | C2 | H2 | 68.0° | 65.5° |
| C4 | C6 | H6 | H6A | 117.1° | 120.4° |
| C6 | C4 | C5 | C3 | 124.3° | 119.8° |
| C6 | C4 | C5 | H4 | 117.5° | 120.1° |
| C6 | C4 | C3 | H4 | 117.3° | 120.0° |
| C6 | C4 | C5 | H5 | 89.2° | 60.0° |
| C6 | C4 | C5 | H5A | 30.8° | 180.0° |
| C6 | C4 | C5 | H5B | 150.8° | 60.0° |
| C6 | C4 | C3 | C2 | 53.9° | 61.4° |
| C6 | C4 | C3 | H3 | 66.1° | 58.7° |
| C6 | C4 | C3 | H3A | 173.7° | 178.6° |
| H6 | C6 | C4 | C5 | 41.4° | 54.8° |
| H6 | C6 | C4 | C3 | 80.1° | 65.1° |
| H6 | C6 | C4 | H4 | 161.9° | 174.9° |
| H6A | C6 | C4 | C5 | 81.9° | 65.6° |
| H6A | C6 | C4 | C3 | 156.6° | 174.5° |
| H6A | C6 | C4 | H4 | 38.6° | 54.5° |
| C5 | C4 | C3 | H4 | 120.5° | 120.1° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 176.0° | 178.7° |
| C5 | C4 | C3 | H3 | 56.0° | 61.3° |
| C5 | C4 | C3 | H3A | 64.2° | 58.7° |
| C3 | C4 | C5 | H5 | 35.1° | 179.8° |
| C3 | C4 | C5 | H5A | 155.1° | 60.2° |
| C3 | C4 | C5 | H5B | 84.9° | 59.8° |
| C4 | C3 | C2 | H3 | 120.0° | 120.1° |
| C4 | C3 | C2 | H3A | 119.8° | 119.9° |
| C4 | C3 | H3 | H3A | 119.8° | 119.9° |
| C4 | C3 | C2 | C7 | 58.9° | 61.3° |
| C4 | C3 | C2 | C1 | 177.9° | 178.7° |
| C4 | C3 | C2 | H2 | 59.3° | 58.6° |
| H4 | C4 | C5 | H5 | 153.3° | 60.1° |
| H4 | C4 | C5 | H5A | 86.7° | 59.9° |
| H4 | C4 | C5 | H5B | 33.3° | 180.0° |
| H4 | C4 | C3 | C2 | 63.4° | 58.6° |
| H4 | C4 | C3 | H3 | 176.5° | 178.6° |
| H4 | C4 | C3 | H3A | 56.3° | 61.4° |
| H5 | C5 | H5A | H5B | 119.9° | 120.0° |
| C2 | C3 | H3 | H3A | 119.8° | 120.0° |
| C3 | C2 | C7 | C1 | 121.7° | 120.0° |
| C3 | C2 | C7 | H2 | 119.7° | 119.9° |
| C3 | C2 | C7 | H7 | 171.8° | 174.3° |
| C3 | C2 | C7 | H7A | 65.4° | 65.5° |
| C3 | C2 | C1 | H2 | 119.8° | 120.1° |
| C3 | C2 | C1 | H1 | 100.8° | 60.0° |
| C3 | C2 | C1 | H1A | 139.2° | 180.0° |
| C3 | C2 | C1 | H1B | 19.2° | 59.9° |
| H3 | C3 | C2 | C7 | 61.0° | 58.8° |
| H3 | C3 | C2 | C1 | 62.1° | 61.2° |
| H3 | C3 | C2 | H2 | 179.3° | 178.6° |
| H3A | C3 | C2 | C7 | 178.7° | 178.8° |
| H3A | C3 | C2 | C1 | 58.1° | 58.7° |
| H3A | C3 | C2 | H2 | 60.5° | 61.4° |
| C2 | C7 | H7 | H7A | 117.4° | 120.2° |
| C7 | C2 | C1 | H2 | 118.1° | 120.0° |
| C7 | C2 | C1 | H1 | 137.2° | 179.9° |
| C7 | C2 | C1 | H1A | 17.1° | 60.1° |
| C7 | C2 | C1 | H1B | 102.9° | 60.0° |
| H7 | C7 | C2 | C1 | 66.5° | 65.7° |
| H7 | C7 | C2 | H2 | 52.0° | 54.4° |
| H7A | C7 | C2 | C1 | 56.4° | 54.5° |
| H7A | C7 | C2 | H2 | 174.9° | 174.6° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| H2 | C2 | C1 | H1 | 19.0° | 60.1° |
| H2 | C2 | C1 | H1A | 101.0° | 59.9° |
| H2 | C2 | C1 | H1B | 139.0° | 179.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
