SR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.34Å | |
| C | O1 | sing | 1.35Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | doub | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | C10 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.52Å | 1.54Å | |
| C10 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.42Å | 1.40Å | |
| C5 | O2 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 117.0° | 120.0° |
| O | C | C1 | 113.4° | 120.0° |
| O1 | C | C1 | 129.5° | 119.9° |
| C | O1 | H10 | 109.5° | 117.0° |
| C | C1 | C2 | 122.6° | 120.2° |
| C | C1 | C10 | 117.1° | 120.3° |
| C1 | C2 | C3 | 122.1° | 119.0° |
| C2 | C1 | C10 | 119.9° | 119.4° |
| C1 | C2 | H6 | 118.9° | 120.5° |
| C2 | C3 | C4 | 114.4° | 110.9° |
| C3 | C2 | H6 | 119.0° | 120.4° |
| C2 | C3 | H7 | 108.2° | 109.2° |
| C2 | C3 | H8 | 108.2° | 109.2° |
| C1 | C10 | C9 | 120.5° | 121.2° |
| C1 | C10 | C5 | 120.7° | 118.9° |
| C10 | C9 | C8 | 120.2° | 119.7° |
| C9 | C10 | C5 | 118.7° | 119.9° |
| C10 | C9 | H9 | 119.9° | 120.2° |
| C9 | C8 | C7 | 120.1° | 120.3° |
| C9 | C8 | H5 | 120.0° | 119.8° |
| C8 | C9 | H9 | 119.9° | 120.2° |
| C3 | C4 | O2 | 115.8° | 111.5° |
| C3 | C4 | H1 | 107.9° | 109.0° |
| C3 | C4 | H2 | 107.9° | 109.1° |
| C4 | C3 | H7 | 108.2° | 109.2° |
| C4 | C3 | H8 | 108.2° | 109.2° |
| C10 | C5 | O2 | 120.5° | 119.2° |
| C10 | C5 | C6 | 121.6° | 119.8° |
| C8 | C7 | C6 | 120.8° | 120.4° |
| C8 | C7 | H4 | 119.6° | 119.8° |
| C7 | C8 | H5 | 120.0° | 119.9° |
| C4 | O2 | C5 | 116.2° | 117.4° |
| O2 | C4 | H1 | 107.9° | 109.1° |
| O2 | C4 | H2 | 107.9° | 109.1° |
| O2 | C5 | C6 | 117.9° | 121.0° |
| C5 | C6 | C7 | 118.7° | 119.9° |
| C5 | C6 | H3 | 120.6° | 120.1° |
| C7 | C6 | H3 | 120.7° | 120.1° |
| C6 | C7 | H4 | 119.6° | 119.8° |
| H1 | C4 | H2 | 109.4° | 109.1° |
| H7 | C3 | H8 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 175.3° | 179.9° |
| O | C | C1 | C2 | 9.6° | 0.0° |
| O | C | C1 | C10 | 163.5° | 180.0° |
| O | C | O1 | H10 | 0.0° | 0.0° |
| O1 | C | C1 | C2 | 165.9° | 180.0° |
| O1 | C | C1 | C10 | 21.0° | 0.1° |
| C | C1 | C2 | C10 | 172.9° | 180.0° |
| C | C1 | C2 | C3 | 179.3° | 177.7° |
| C | C1 | C10 | C9 | 45.2° | 48.9° |
| C | C1 | C10 | C5 | 138.8° | 131.3° |
| C | C1 | C2 | H6 | 0.7° | 2.4° |
| C1 | C | O1 | H10 | 175.3° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C2 | C1 | C10 | C9 | 128.0° | 131.1° |
| C1 | C2 | C3 | C4 | 60.2° | 73.0° |
| C2 | C1 | C10 | C5 | 47.9° | 48.8° |
| C1 | C2 | C3 | H7 | 60.6° | 166.7° |
| C1 | C2 | C3 | H8 | 179.1° | 47.5° |
| C3 | C2 | C1 | C10 | 6.5° | 2.3° |
| C2 | C3 | C4 | H7 | 120.7° | 120.3° |
| C2 | C3 | C4 | H8 | 120.7° | 120.4° |
| C2 | C3 | C4 | O2 | 40.7° | 45.0° |
| C2 | C3 | C4 | H1 | 161.6° | 165.5° |
| C2 | C3 | C4 | H2 | 80.3° | 75.5° |
| C2 | C3 | H7 | H8 | 117.8° | 119.3° |
| C1 | C10 | C9 | C5 | 176.0° | 179.9° |
| C1 | C10 | C9 | C8 | 174.9° | 179.9° |
| C1 | C10 | C5 | O2 | 6.4° | 0.2° |
| C1 | C10 | C5 | C6 | 174.7° | 179.8° |
| C10 | C1 | C2 | H6 | 173.5° | 177.6° |
| C1 | C10 | C9 | H9 | 5.1° | 0.2° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C10 | C5 | O2 | 177.6° | 179.9° |
| C9 | C10 | C5 | C6 | 1.3° | 0.1° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C8 | C9 | C10 | C5 | 1.1° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C9 | C8 | C7 | H4 | 179.5° | 179.9° |
| C3 | C4 | O2 | H1 | 120.9° | 120.4° |
| C3 | C4 | O2 | H2 | 120.9° | 120.5° |
| C3 | C4 | O2 | C5 | 41.2° | 44.5° |
| C3 | C4 | H1 | H2 | 117.1° | 119.0° |
| C4 | C3 | C2 | H6 | 119.8° | 107.0° |
| C4 | C3 | H7 | H8 | 117.8° | 119.4° |
| C10 | C5 | O2 | C4 | 73.9° | 75.1° |
| C10 | C5 | O2 | C6 | 178.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.1° |
| C10 | C5 | C6 | H3 | 179.4° | 179.9° |
| C5 | C10 | C9 | H9 | 178.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C4 | O2 | C5 | C6 | 107.2° | 104.9° |
| O2 | C4 | H1 | H2 | 117.1° | 119.0° |
| O2 | C4 | C3 | H7 | 80.1° | 165.4° |
| O2 | C4 | C3 | H8 | 161.4° | 75.3° |
| O2 | C5 | C6 | C7 | 178.3° | 179.9° |
| C5 | O2 | C4 | H1 | 79.8° | 76.0° |
| C5 | O2 | C4 | H2 | 162.1° | 165.0° |
| O2 | C5 | C6 | H3 | 1.7° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H5 | 179.5° | 179.9° |
| H1 | C4 | C3 | H7 | 40.9° | 74.1° |
| H1 | C4 | C3 | H8 | 77.7° | 45.2° |
| H2 | C4 | C3 | H7 | 159.0° | 44.9° |
| H2 | C4 | C3 | H8 | 40.5° | 164.2° |
| H3 | C6 | C7 | H4 | 0.3° | 0.1° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H5 | C8 | C9 | H9 | 0.3° | 0.1° |
| H6 | C2 | C3 | H7 | 119.4° | 13.4° |
| H6 | C2 | C3 | H8 | 0.9° | 132.6° |
