OES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | HC11 | sing | 1.09Å | 1.12Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C1 | HC13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | HC51 | sing | 1.09Å | 1.12Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | HC61 | sing | 1.09Å | 1.11Å | |
| C6 | HC62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C8 | S2 | sing | 1.81Å | 1.83Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| S2 | C22 | sing | 1.81Å | 1.82Å | |
| S2 | O2 | doub | 1.42Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.46Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | O3 | sing | 1.43Å | 1.41Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| O3 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | HC11 | 112.8° | 109.5° |
| C2 | C1 | HC12 | 111.0° | 109.5° |
| C2 | C1 | HC13 | 111.0° | 109.5° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C1 | C2 | HC21 | 110.9° | 109.5° |
| C1 | C2 | HC22 | 111.0° | 109.5° |
| HC11 | C1 | HC12 | 111.0° | 109.4° |
| HC11 | C1 | HC13 | 111.0° | 109.5° |
| HC12 | C1 | HC13 | 99.4° | 109.5° |
| C3 | C2 | HC21 | 111.0° | 109.4° |
| C3 | C2 | HC22 | 111.0° | 109.5° |
| C2 | C3 | C4 | 113.3° | 109.6° |
| C2 | C3 | HC31 | 110.8° | 109.4° |
| C2 | C3 | HC32 | 110.8° | 109.5° |
| HC21 | C2 | HC22 | 99.3° | 109.5° |
| C4 | C3 | HC31 | 110.8° | 109.4° |
| C4 | C3 | HC32 | 110.9° | 109.5° |
| C3 | C4 | C5 | 112.7° | 109.6° |
| C3 | C4 | HC41 | 111.0° | 109.4° |
| C3 | C4 | HC42 | 111.0° | 109.5° |
| HC31 | C3 | HC32 | 99.5° | 109.4° |
| C5 | C4 | HC41 | 111.0° | 109.4° |
| C5 | C4 | HC42 | 111.0° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.6° |
| C4 | C5 | HC51 | 110.8° | 109.4° |
| C4 | C5 | HC52 | 110.9° | 109.5° |
| HC41 | C4 | HC42 | 99.3° | 109.4° |
| C6 | C5 | HC51 | 110.9° | 109.4° |
| C6 | C5 | HC52 | 110.9° | 109.5° |
| C5 | C6 | C7 | 114.2° | 109.5° |
| C5 | C6 | HC61 | 110.5° | 109.4° |
| C5 | C6 | HC62 | 110.4° | 109.5° |
| HC51 | C5 | HC52 | 99.4° | 109.4° |
| C7 | C6 | HC61 | 110.5° | 109.5° |
| C7 | C6 | HC62 | 110.5° | 109.5° |
| C6 | C7 | C8 | 114.8° | 109.5° |
| C6 | C7 | HC71 | 110.2° | 109.4° |
| C6 | C7 | HC72 | 110.2° | 109.5° |
| HC61 | C6 | HC62 | 99.8° | 109.4° |
| C8 | C7 | HC71 | 110.2° | 109.4° |
| C8 | C7 | HC72 | 110.2° | 109.5° |
| C7 | C8 | S2 | 113.3° | 109.5° |
| C7 | C8 | HC81 | 110.8° | 109.4° |
| C7 | C8 | HC82 | 110.8° | 109.6° |
| HC71 | C7 | HC72 | 100.1° | 109.4° |
| S2 | C8 | HC81 | 110.8° | 109.4° |
| S2 | C8 | HC82 | 110.8° | 109.5° |
| C8 | S2 | C22 | 108.5° | 100.1° |
| C8 | S2 | O2 | 100.2° | 109.5° |
| HC81 | C8 | HC82 | 99.4° | 109.4° |
| C22 | S2 | O2 | 109.8° | 109.5° |
| S2 | C22 | C23 | 111.1° | 109.5° |
| S2 | C22 | H221 | 111.6° | 109.4° |
| S2 | C22 | H222 | 111.6° | 109.5° |
| C23 | C22 | H221 | 111.6° | 109.5° |
| C23 | C22 | H222 | 111.6° | 109.5° |
| C22 | C23 | O3 | 110.0° | 109.5° |
| C22 | C23 | H231 | 112.0° | 109.5° |
| C22 | C23 | H232 | 112.0° | 109.4° |
| H221 | C22 | H222 | 98.8° | 109.4° |
| O3 | C23 | H231 | 112.0° | 109.4° |
| O3 | C23 | H232 | 112.0° | 109.5° |
| C23 | O3 | HO31 | 110.0° | 106.8° |
| H231 | C23 | H232 | 98.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | HC11 | HC12 | 125.2° | 120.0° |
| C2 | C1 | HC11 | HC13 | 125.2° | 120.0° |
| C2 | C1 | HC12 | HC13 | 116.9° | 120.1° |
| C1 | C2 | C3 | HC21 | 125.3° | 120.0° |
| C1 | C2 | C3 | HC22 | 125.3° | 120.1° |
| C1 | C2 | HC21 | HC22 | 116.8° | 120.0° |
| C1 | C2 | C3 | C4 | 173.2° | 180.0° |
| C1 | C2 | C3 | HC31 | 61.5° | 60.0° |
| C1 | C2 | C3 | HC32 | 47.9° | 59.9° |
| HC11 | C1 | HC12 | HC13 | 116.9° | 120.0° |
| HC11 | C1 | C2 | C3 | 180.0° | 60.1° |
| HC11 | C1 | C2 | HC21 | 54.7° | 180.0° |
| HC11 | C1 | C2 | HC22 | 54.7° | 60.0° |
| HC12 | C1 | C2 | C3 | 54.8° | 180.0° |
| HC12 | C1 | C2 | HC21 | 70.6° | 60.1° |
| HC12 | C1 | C2 | HC22 | 180.0° | 59.9° |
| HC13 | C1 | C2 | C3 | 54.8° | 59.9° |
| HC13 | C1 | C2 | HC21 | 179.9° | 60.0° |
| HC13 | C1 | C2 | HC22 | 70.5° | 180.0° |
| C3 | C2 | HC21 | HC22 | 116.8° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.2° | 120.0° |
| C2 | C3 | C4 | HC32 | 125.2° | 120.1° |
| C2 | C3 | HC31 | HC32 | 116.6° | 120.0° |
| C2 | C3 | C4 | C5 | 109.8° | 180.0° |
| C2 | C3 | C4 | HC41 | 124.9° | 60.0° |
| C2 | C3 | C4 | HC42 | 15.5° | 59.9° |
| HC21 | C2 | C3 | C4 | 47.9° | 60.1° |
| HC21 | C2 | C3 | HC31 | 173.2° | 180.0° |
| HC21 | C2 | C3 | HC32 | 77.4° | 60.1° |
| HC22 | C2 | C3 | C4 | 61.5° | 59.9° |
| HC22 | C2 | C3 | HC31 | 63.7° | 60.1° |
| HC22 | C2 | C3 | HC32 | 173.2° | 180.0° |
| C4 | C3 | HC31 | HC32 | 116.7° | 120.0° |
| C3 | C4 | C5 | HC41 | 125.3° | 120.0° |
| C3 | C4 | C5 | HC42 | 125.2° | 120.1° |
| C3 | C4 | HC41 | HC42 | 116.9° | 120.0° |
| C3 | C4 | C5 | C6 | 149.7° | 180.0° |
| C3 | C4 | C5 | HC51 | 85.1° | 60.1° |
| C3 | C4 | C5 | HC52 | 24.4° | 59.8° |
| HC31 | C3 | C4 | C5 | 15.5° | 60.0° |
| HC31 | C3 | C4 | HC41 | 109.8° | 180.0° |
| HC31 | C3 | C4 | HC42 | 140.7° | 60.1° |
| HC32 | C3 | C4 | C5 | 125.0° | 59.9° |
| HC32 | C3 | C4 | HC41 | 0.3° | 60.1° |
| HC32 | C3 | C4 | HC42 | 109.8° | 180.0° |
| C5 | C4 | HC41 | HC42 | 116.9° | 120.0° |
| C4 | C5 | C6 | HC51 | 125.2° | 119.9° |
| C4 | C5 | C6 | HC52 | 125.3° | 120.1° |
| C4 | C5 | HC51 | HC52 | 116.7° | 119.9° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC61 | 54.7° | 60.0° |
| C4 | C5 | C6 | HC62 | 54.8° | 59.9° |
| HC41 | C4 | C5 | C6 | 24.4° | 60.0° |
| HC41 | C4 | C5 | HC51 | 149.7° | 179.9° |
| HC41 | C4 | C5 | HC52 | 100.9° | 60.1° |
| HC42 | C4 | C5 | C6 | 85.1° | 59.9° |
| HC42 | C4 | C5 | HC51 | 40.2° | 60.0° |
| HC42 | C4 | C5 | HC52 | 149.6° | 179.9° |
| C6 | C5 | HC51 | HC52 | 116.8° | 120.0° |
| C5 | C6 | C7 | HC61 | 125.3° | 120.0° |
| C5 | C6 | C7 | HC62 | 125.2° | 120.1° |
| C5 | C6 | HC61 | HC62 | 116.2° | 119.9° |
| C5 | C6 | C7 | C8 | 60.4° | 180.0° |
| C5 | C6 | C7 | HC71 | 64.8° | 60.1° |
| C5 | C6 | C7 | HC72 | 174.4° | 59.9° |
| HC51 | C5 | C6 | C7 | 54.8° | 60.1° |
| HC51 | C5 | C6 | HC61 | 179.9° | 179.9° |
| HC51 | C5 | C6 | HC62 | 70.4° | 60.0° |
| HC52 | C5 | C6 | C7 | 54.7° | 59.9° |
| HC52 | C5 | C6 | HC61 | 70.6° | 60.1° |
| HC52 | C5 | C6 | HC62 | 179.9° | 180.0° |
| C7 | C6 | HC61 | HC62 | 116.4° | 120.0° |
| C6 | C7 | C8 | HC71 | 125.2° | 119.9° |
| C6 | C7 | C8 | HC72 | 125.2° | 120.1° |
| C6 | C7 | HC71 | HC72 | 116.1° | 120.0° |
| C6 | C7 | C8 | S2 | 169.1° | 180.0° |
| C6 | C7 | C8 | HC81 | 65.6° | 60.1° |
| C6 | C7 | C8 | HC82 | 43.8° | 59.9° |
| HC61 | C6 | C7 | C8 | 174.3° | 60.1° |
| HC61 | C6 | C7 | HC71 | 60.5° | 180.0° |
| HC61 | C6 | C7 | HC72 | 49.1° | 60.1° |
| HC62 | C6 | C7 | C8 | 64.8° | 59.9° |
| HC62 | C6 | C7 | HC71 | 170.0° | 60.0° |
| HC62 | C6 | C7 | HC72 | 60.4° | 180.0° |
| C8 | C7 | HC71 | HC72 | 116.1° | 120.0° |
| C7 | C8 | S2 | HC81 | 125.3° | 119.9° |
| C7 | C8 | S2 | HC82 | 125.3° | 120.2° |
| C7 | C8 | HC81 | HC82 | 116.7° | 120.1° |
| C7 | C8 | S2 | C22 | 89.6° | 180.0° |
| C7 | C8 | S2 | O2 | 25.4° | 64.9° |
| HC71 | C7 | C8 | S2 | 43.9° | 60.1° |
| HC71 | C7 | C8 | HC81 | 169.2° | NaN° |
| HC71 | C7 | C8 | HC82 | 81.4° | 60.0° |
| HC72 | C7 | C8 | S2 | 65.6° | 59.9° |
| HC72 | C7 | C8 | HC81 | 59.6° | 60.0° |
| HC72 | C7 | C8 | HC82 | 169.1° | 180.0° |
| S2 | C8 | HC81 | HC82 | 116.7° | 119.9° |
| C8 | S2 | C22 | O2 | 108.6° | 115.0° |
| C8 | S2 | C22 | C23 | 71.2° | 180.0° |
| C8 | S2 | C22 | H221 | 163.5° | 60.0° |
| C8 | S2 | C22 | H222 | 54.0° | 59.9° |
| HC81 | C8 | S2 | C22 | 35.7° | 60.0° |
| HC81 | C8 | S2 | O2 | 150.7° | 55.0° |
| HC82 | C8 | S2 | C22 | 145.1° | 59.9° |
| HC82 | C8 | S2 | O2 | 99.9° | 174.9° |
| S2 | C22 | C23 | H221 | 125.2° | 120.0° |
| S2 | C22 | C23 | H222 | 125.2° | 120.1° |
| S2 | C22 | H221 | H222 | 117.5° | 119.9° |
| S2 | C22 | C23 | O3 | 180.0° | 180.0° |
| S2 | C22 | C23 | H231 | 54.7° | 60.1° |
| S2 | C22 | C23 | H232 | 54.7° | 60.0° |
| O2 | S2 | C22 | C23 | 179.8° | 65.0° |
| O2 | S2 | C22 | H221 | 55.0° | 55.0° |
| O2 | S2 | C22 | H222 | 54.6° | 174.9° |
| C23 | C22 | H221 | H222 | 117.5° | 120.0° |
| C22 | C23 | O3 | H231 | 125.3° | 120.0° |
| C22 | C23 | O3 | H232 | 125.3° | 120.0° |
| C22 | C23 | H231 | H232 | 117.9° | 120.0° |
| C22 | C23 | O3 | HO31 | 180.0° | 179.9° |
| H221 | C22 | C23 | O3 | 54.8° | 60.0° |
| H221 | C22 | C23 | H231 | 179.9° | 180.0° |
| H221 | C22 | C23 | H232 | 70.5° | 60.0° |
| H222 | C22 | C23 | O3 | 54.7° | 59.9° |
| H222 | C22 | C23 | H231 | 70.6° | 60.0° |
| H222 | C22 | C23 | H232 | 180.0° | 180.0° |
| O3 | C23 | H231 | H232 | 117.9° | 120.0° |
| H231 | C23 | O3 | HO31 | 54.7° | 60.1° |
| H232 | C23 | O3 | HO31 | 54.7° | 59.9° |
