SSB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.83Å | 1.84Å | |
| S1 | C5 | sing | 1.84Å | 1.82Å | |
| S1 | O6 | doub | 1.42Å | 1.48Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | C7 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.55Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 95.0° | 95.9° |
| C2 | S1 | O6 | 101.4° | 109.5° |
| S1 | C2 | C3 | 104.4° | 105.0° |
| S1 | C2 | H21 | 114.1° | 110.3° |
| S1 | C2 | H22 | 114.1° | 110.3° |
| C5 | S1 | O6 | 101.1° | 109.5° |
| S1 | C5 | C4 | 107.9° | 100.9° |
| S1 | C5 | H51 | 112.8° | 111.1° |
| S1 | C5 | H52 | 112.8° | 111.1° |
| C3 | C2 | H21 | 114.2° | 110.3° |
| C3 | C2 | H22 | 114.1° | 110.4° |
| C2 | C3 | C4 | 105.9° | 112.5° |
| C2 | C3 | C7 | 109.3° | 108.9° |
| C2 | C3 | H3 | 112.0° | 108.9° |
| H21 | C2 | H22 | 96.3° | 110.4° |
| C4 | C3 | C7 | 110.1° | 108.8° |
| C4 | C3 | H3 | 111.4° | 108.9° |
| C3 | C4 | C5 | 104.8° | 108.9° |
| C3 | C4 | H41 | 114.0° | 109.6° |
| C3 | C4 | H42 | 113.9° | 109.7° |
| C7 | C3 | H3 | 108.1° | 108.7° |
| C3 | C7 | C8 | 110.1° | 109.4° |
| C3 | C7 | H71 | 112.0° | 109.5° |
| C3 | C7 | H72 | 112.0° | 109.5° |
| C5 | C4 | H41 | 114.0° | 109.6° |
| C5 | C4 | H42 | 114.0° | 109.6° |
| C4 | C5 | H51 | 112.8° | 111.1° |
| C4 | C5 | H52 | 112.8° | 111.1° |
| H41 | C4 | H42 | 96.5° | 109.5° |
| H51 | C5 | H52 | 97.7° | 111.1° |
| C8 | C7 | H71 | 112.0° | 109.4° |
| C8 | C7 | H72 | 112.0° | 109.5° |
| C7 | C8 | C9 | 108.9° | 109.4° |
| C7 | C8 | H81 | 112.4° | 109.4° |
| C7 | C8 | H82 | 112.4° | 109.5° |
| H71 | C7 | H72 | 98.4° | 109.5° |
| C9 | C8 | H81 | 112.4° | 109.5° |
| C9 | C8 | H82 | 112.4° | 109.5° |
| C8 | C9 | C10 | 112.7° | 109.5° |
| C8 | C9 | H91 | 111.0° | 109.5° |
| C8 | C9 | H92 | 111.0° | 109.5° |
| H81 | C8 | H82 | 98.1° | 109.5° |
| C10 | C9 | H91 | 111.0° | 109.5° |
| C10 | C9 | H92 | 111.0° | 109.5° |
| C9 | C10 | H101 | 112.7° | 109.5° |
| C9 | C10 | H102 | 111.0° | 109.5° |
| C9 | C10 | H103 | 111.0° | 109.5° |
| H91 | C9 | H92 | 99.3° | 109.5° |
| H101 | C10 | H102 | 111.0° | 109.5° |
| H101 | C10 | H103 | 111.1° | 109.5° |
| H102 | C10 | H103 | 99.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | C5 | O6 | 102.6° | 113.1° |
| S1 | C2 | C3 | H21 | 125.3° | 118.8° |
| S1 | C2 | C3 | H22 | 125.3° | 118.9° |
| S1 | C2 | H21 | H22 | 120.0° | 122.2° |
| S1 | C2 | C3 | C4 | 42.5° | 2.9° |
| S1 | C2 | C3 | C7 | 161.0° | 123.6° |
| S1 | C2 | C3 | H3 | 79.2° | 117.9° |
| C2 | S1 | C5 | C4 | 8.2° | 35.3° |
| C2 | S1 | C5 | H51 | 133.4° | 153.2° |
| C2 | S1 | C5 | H52 | 117.1° | 82.6° |
| C5 | S1 | C2 | C3 | 19.7° | 19.7° |
| C5 | S1 | C2 | H21 | 145.0° | 99.1° |
| C5 | S1 | C2 | H22 | 105.6° | 138.7° |
| S1 | C5 | C4 | C3 | 33.8° | 41.5° |
| S1 | C5 | C4 | H51 | 125.2° | 117.9° |
| S1 | C5 | C4 | H52 | 125.2° | 117.9° |
| S1 | C5 | C4 | H41 | 159.1° | 161.3° |
| S1 | C5 | C4 | H42 | 91.4° | 78.5° |
| S1 | C5 | H51 | H52 | 118.7° | 124.3° |
| O6 | S1 | C2 | C3 | 82.7° | 132.8° |
| O6 | S1 | C2 | H21 | 42.6° | 14.0° |
| O6 | S1 | C2 | H22 | 152.0° | 108.3° |
| O6 | S1 | C5 | C4 | 110.8° | 148.5° |
| O6 | S1 | C5 | H51 | 123.9° | 93.7° |
| O6 | S1 | C5 | H52 | 14.4° | 30.6° |
| C3 | C2 | H21 | H22 | 120.0° | 122.3° |
| C2 | C3 | C4 | C7 | 118.1° | 120.8° |
| C2 | C3 | C4 | H3 | 122.1° | 120.8° |
| C2 | C3 | C7 | H3 | 122.2° | 118.5° |
| C2 | C3 | C4 | C5 | 49.3° | 30.2° |
| C2 | C3 | C4 | H41 | 174.6° | 150.0° |
| C2 | C3 | C4 | H42 | 76.0° | 89.8° |
| C2 | C3 | C7 | C8 | 177.2° | 66.4° |
| C2 | C3 | C7 | H71 | 52.0° | 53.5° |
| C2 | C3 | C7 | H72 | 57.5° | 173.5° |
| H21 | C2 | C3 | C4 | 167.7° | 121.7° |
| H21 | C2 | C3 | C7 | 73.7° | 117.6° |
| H21 | C2 | C3 | H3 | 46.1° | 0.9° |
| H22 | C2 | C3 | C4 | 82.8° | 116.0° |
| H22 | C2 | C3 | C7 | 35.7° | 4.7° |
| H22 | C2 | C3 | H3 | 155.5° | 123.2° |
| C4 | C3 | C7 | H3 | 121.9° | 118.5° |
| C3 | C4 | C5 | H41 | 125.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 119.8° | 120.3° |
| C3 | C4 | C5 | H51 | 159.0° | 159.4° |
| C3 | C4 | C5 | H52 | 91.4° | 76.4° |
| C4 | C3 | C7 | C8 | 66.8° | 170.6° |
| C4 | C3 | C7 | H71 | 167.9° | 69.5° |
| C4 | C3 | C7 | H72 | 58.5° | 50.6° |
| C7 | C3 | C4 | C5 | 167.4° | 150.9° |
| C7 | C3 | C4 | H41 | 67.4° | 89.2° |
| C7 | C3 | C4 | H42 | 42.1° | 31.0° |
| C3 | C7 | C8 | H71 | 125.3° | 120.0° |
| C3 | C7 | C8 | H72 | 125.3° | 120.0° |
| C3 | C7 | H71 | H72 | 117.8° | 120.0° |
| C3 | C7 | C8 | C9 | 174.9° | 180.0° |
| C3 | C7 | C8 | H81 | 59.8° | 60.1° |
| C3 | C7 | C8 | H82 | 49.7° | 60.0° |
| H3 | C3 | C4 | C5 | 72.8° | 90.7° |
| H3 | C3 | C4 | H41 | 52.5° | 29.2° |
| H3 | C3 | C4 | H42 | 162.0° | 149.4° |
| H3 | C3 | C7 | C8 | 55.0° | 52.1° |
| H3 | C3 | C7 | H71 | 70.2° | 172.0° |
| H3 | C3 | C7 | H72 | 179.7° | 67.9° |
| C5 | C4 | H41 | H42 | 119.9° | 120.2° |
| C4 | C5 | H51 | H52 | 118.8° | 124.2° |
| H41 | C4 | C5 | H51 | 75.7° | 80.8° |
| H41 | C4 | C5 | H52 | 33.9° | 43.4° |
| H42 | C4 | C5 | H51 | 33.8° | 39.4° |
| H42 | C4 | C5 | H52 | 143.4° | 163.6° |
| C8 | C7 | H71 | H72 | 117.9° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 119.9° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 118.3° | 120.0° |
| C7 | C8 | C9 | C10 | 171.5° | 180.0° |
| C7 | C8 | C9 | H91 | 63.2° | 60.0° |
| C7 | C8 | C9 | H92 | 46.3° | 60.0° |
| H71 | C7 | C8 | C9 | 49.7° | 60.0° |
| H71 | C7 | C8 | H81 | 174.9° | 180.0° |
| H71 | C7 | C8 | H82 | 75.5° | 60.0° |
| H72 | C7 | C8 | C9 | 59.8° | 60.0° |
| H72 | C7 | C8 | H81 | 65.4° | 60.0° |
| H72 | C7 | C8 | H82 | 175.0° | 180.0° |
| C9 | C8 | H81 | H82 | 118.4° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 116.9° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 60.0° |
| C8 | C9 | C10 | H102 | 54.8° | 60.0° |
| C8 | C9 | C10 | H103 | 54.7° | 180.0° |
| H81 | C8 | C9 | C10 | 46.3° | 60.0° |
| H81 | C8 | C9 | H91 | 171.6° | 179.9° |
| H81 | C8 | C9 | H92 | 79.0° | 59.9° |
| H82 | C8 | C9 | C10 | 63.3° | 60.0° |
| H82 | C8 | C9 | H91 | 62.0° | 60.0° |
| H82 | C8 | C9 | H92 | 171.5° | NaN° |
| C10 | C9 | H91 | H92 | 116.9° | 120.0° |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 116.9° | 120.0° |
| H91 | C9 | C10 | H101 | 54.7° | 180.0° |
| H91 | C9 | C10 | H102 | 179.9° | 60.0° |
| H91 | C9 | C10 | H103 | 70.6° | 60.0° |
| H92 | C9 | C10 | H101 | 54.7° | 60.0° |
| H92 | C9 | C10 | H102 | 70.5° | 180.0° |
| H92 | C9 | C10 | H103 | 180.0° | 60.0° |
| H101 | C10 | H102 | H103 | 117.0° | 120.0° |
