SX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.35Å | 1.22Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C7 | doub | 1.22Å | 1.35Å | |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.41Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | doub | 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) |
| C7 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C7 | O2 | 119.8° | 119.9° |
| O1 | C7 | C6 | 126.3° | 120.0° |
| O2 | C7 | C6 | 113.9° | 120.0° |
| C7 | C6 | C1 | 123.4° | 120.2° |
| C7 | C6 | C5 | 116.8° | 120.2° |
| C1 | C6 | C5 | 119.8° | 119.6° |
| C6 | C1 | N1 | 123.4° | 120.2° |
| C6 | C1 | C2 | 119.0° | 119.7° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| N1 | C1 | C2 | 117.6° | 120.1° |
| C1 | N1 | HN1 | 109.5° | 120.0° |
| C1 | N1 | HN1A | 109.5° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.4° |
| C5 | C4 | BR1 | 120.7° | 119.9° |
| C3 | C4 | BR1 | 119.1° | 119.8° |
| C4 | C3 | C2 | 120.2° | 120.4° |
| C4 | C3 | H3 | 119.9° | 119.8° |
| C2 | C3 | H3 | 119.9° | 119.8° |
| C3 | C2 | H2 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C6 | 179.3° | 180.0° |
| O1 | C7 | C6 | C1 | 147.8° | 174.4° |
| O1 | C7 | C6 | C5 | 32.1° | 5.9° |
| HO1 | O1 | C7 | O2 | 0.0° | 0.0° |
| HO1 | O1 | C7 | C6 | 179.3° | 180.0° |
| O2 | C7 | C6 | C1 | 31.5° | 5.6° |
| O2 | C7 | C6 | C5 | 148.6° | 174.1° |
| C7 | C6 | C1 | C5 | 179.9° | 179.7° |
| C7 | C6 | C1 | N1 | 0.3° | 0.0° |
| C7 | C6 | C1 | C2 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 0.3° | 0.1° |
| C6 | C1 | N1 | C2 | 180.0° | 180.0° |
| C6 | C1 | N1 | HN1 | 130.6° | 5.7° |
| C6 | C1 | N1 | HN1A | 109.4° | 174.4° |
| C1 | C6 | C5 | C4 | 0.2° | 0.3° |
| C1 | C6 | C5 | H5 | 179.8° | 179.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C5 | C6 | C1 | N1 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | BR1 | 179.5° | 180.0° |
| C1 | N1 | HN1 | HN1A | 120.0° | 179.9° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| N1 | C1 | C2 | H2 | 0.1° | 0.1° |
| C2 | C1 | N1 | HN1 | 49.4° | 174.3° |
| C2 | C1 | N1 | HN1A | 70.6° | 5.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C5 | C4 | C3 | BR1 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| H5 | C5 | C4 | C3 | 179.7° | 179.9° |
| H5 | C5 | C4 | BR1 | 0.5° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.9° | 179.8° |
| BR1 | C4 | C3 | C2 | 179.6° | 179.7° |
| BR1 | C4 | C3 | H3 | 0.4° | 0.1° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
