13S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O19 | doub | 1.21Å | 1.25Å | |
| C1 | O20 | sing | 1.34Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.33Å | 1.41Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.47Å | 1.38Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.33Å | 1.37Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | O21 | sing | 1.43Å | 1.45Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å | |
| O21 | O22 | sing | 1.47Å | 1.22Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 120.0° | 120.0° |
| C2 | C1 | O20 | 119.3° | 120.0° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C1 | C2 | H21 | 110.6° | 109.5° |
| C1 | C2 | H22 | 110.5° | 109.5° |
| O19 | C1 | O20 | 120.6° | 120.0° |
| C1 | O20 | H201 | 119.2° | 120.0° |
| C3 | C2 | H21 | 110.5° | 109.4° |
| C3 | C2 | H22 | 110.5° | 109.5° |
| C2 | C3 | C4 | 108.2° | 109.4° |
| C2 | C3 | H31 | 112.7° | 109.5° |
| C2 | C3 | H32 | 112.7° | 109.5° |
| H21 | C2 | H22 | 99.7° | 109.5° |
| C4 | C3 | H31 | 112.6° | 109.4° |
| C4 | C3 | H32 | 112.6° | 109.5° |
| C3 | C4 | C5 | 114.5° | 109.5° |
| C3 | C4 | H41 | 110.4° | 109.5° |
| C3 | C4 | H42 | 110.4° | 109.5° |
| H31 | C3 | H32 | 97.8° | 109.5° |
| C5 | C4 | H41 | 110.3° | 109.4° |
| C5 | C4 | H42 | 110.4° | 109.4° |
| C4 | C5 | C6 | 111.0° | 109.5° |
| C4 | C5 | H51 | 111.7° | 109.5° |
| C4 | C5 | H52 | 111.6° | 109.4° |
| H41 | C4 | H42 | 99.9° | 109.5° |
| C6 | C5 | H51 | 111.6° | 109.5° |
| C6 | C5 | H52 | 111.6° | 109.5° |
| C5 | C6 | C7 | 114.5° | 109.5° |
| C5 | C6 | H61 | 110.3° | 109.4° |
| C5 | C6 | H62 | 110.4° | 109.5° |
| H51 | C5 | H52 | 98.8° | 109.4° |
| C7 | C6 | H61 | 110.4° | 109.4° |
| C7 | C6 | H62 | 110.4° | 109.5° |
| C6 | C7 | C8 | 113.9° | 109.4° |
| C6 | C7 | H71 | 110.5° | 109.5° |
| C6 | C7 | H72 | 110.5° | 109.5° |
| H61 | C6 | H62 | 99.9° | 109.5° |
| C8 | C7 | H71 | 110.6° | 109.4° |
| C8 | C7 | H72 | 110.6° | 109.4° |
| C7 | C8 | C9 | 115.6° | 109.4° |
| C7 | C8 | H81 | 110.0° | 109.5° |
| C7 | C8 | H82 | 110.0° | 109.4° |
| H71 | C7 | H72 | 99.7° | 109.5° |
| C9 | C8 | H81 | 110.0° | 109.5° |
| C9 | C8 | H82 | 110.0° | 109.5° |
| C8 | C9 | C10 | 123.1° | 120.0° |
| C8 | C9 | H91 | 123.1° | 120.0° |
| H81 | C8 | H82 | 100.2° | 109.5° |
| C10 | C9 | H91 | 113.7° | 120.0° |
| C9 | C10 | C11 | 122.4° | 120.0° |
| C9 | C10 | H101 | 120.0° | 120.0° |
| C11 | C10 | H101 | 117.6° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C10 | C11 | H111 | 119.3° | 120.0° |
| C12 | C11 | H111 | 118.6° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H121 | 114.3° | 120.0° |
| C13 | C12 | H121 | 125.5° | 120.0° |
| C12 | C13 | C14 | 111.3° | 109.4° |
| C12 | C13 | O21 | 108.6° | 109.4° |
| C12 | C13 | H131 | 108.9° | 109.5° |
| C14 | C13 | O21 | 109.7° | 109.5° |
| C14 | C13 | H131 | 107.7° | 109.4° |
| C13 | C14 | C15 | 109.6° | 109.4° |
| C13 | C14 | H141 | 112.2° | 109.5° |
| C13 | C14 | H142 | 112.2° | 109.4° |
| O21 | C13 | H131 | 110.6° | 109.5° |
| C13 | O21 | O22 | 121.9° | 106.8° |
| C15 | C14 | H141 | 112.1° | 109.4° |
| C15 | C14 | H142 | 112.1° | 109.5° |
| C14 | C15 | C16 | 113.3° | 109.5° |
| C14 | C15 | H151 | 110.8° | 109.5° |
| C14 | C15 | H152 | 110.8° | 109.5° |
| H141 | C14 | H142 | 98.2° | 109.5° |
| C16 | C15 | H151 | 110.8° | 109.5° |
| C16 | C15 | H152 | 110.8° | 109.5° |
| C15 | C16 | C17 | 112.5° | 109.5° |
| C15 | C16 | H161 | 111.1° | 109.5° |
| C15 | C16 | H162 | 111.1° | 109.5° |
| H151 | C15 | H152 | 99.5° | 109.4° |
| C17 | C16 | H161 | 111.1° | 109.5° |
| C17 | C16 | H162 | 111.1° | 109.5° |
| C16 | C17 | C18 | 110.6° | 109.5° |
| C16 | C17 | H171 | 111.8° | 109.5° |
| C16 | C17 | H172 | 111.8° | 109.5° |
| H161 | C16 | H162 | 99.2° | 109.4° |
| C18 | C17 | H171 | 111.7° | 109.5° |
| C18 | C17 | H172 | 111.7° | 109.4° |
| C17 | C18 | H181 | 110.6° | 109.5° |
| C17 | C18 | H182 | 111.8° | 109.4° |
| C17 | C18 | H183 | 111.8° | 109.4° |
| H171 | C17 | H172 | 98.6° | 109.4° |
| H181 | C18 | H182 | 111.8° | 109.5° |
| H181 | C18 | H183 | 111.8° | 109.5° |
| H182 | C18 | H183 | 98.5° | 109.5° |
| O21 | O22 | H221 | 121.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 175.9° | 179.9° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.4° | 120.1° |
| C1 | C2 | C3 | C4 | 141.8° | 179.9° |
| C1 | C2 | C3 | H31 | 16.6° | 60.1° |
| C1 | C2 | C3 | H32 | 93.0° | 60.0° |
| C2 | C1 | O20 | H201 | 180.0° | 179.9° |
| O19 | C1 | C2 | C3 | 94.3° | 0.0° |
| O19 | C1 | C2 | H21 | 140.4° | 120.0° |
| O19 | C1 | C2 | H22 | 30.9° | 120.0° |
| O19 | C1 | O20 | H201 | 4.0° | 0.0° |
| O20 | C1 | C2 | C3 | 89.7° | 180.0° |
| O20 | C1 | C2 | H21 | 35.6° | 60.1° |
| O20 | C1 | C2 | H22 | 145.0° | 60.0° |
| C3 | C2 | H21 | H22 | 116.3° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 118.6° | 120.0° |
| C2 | C3 | C4 | C5 | 125.2° | 180.0° |
| C2 | C3 | C4 | H41 | 0.1° | 60.1° |
| C2 | C3 | C4 | H42 | 109.5° | 60.0° |
| H21 | C2 | C3 | C4 | 92.9° | 60.0° |
| H21 | C2 | C3 | H31 | 141.9° | 180.0° |
| H21 | C2 | C3 | H32 | 32.4° | 60.0° |
| H22 | C2 | C3 | C4 | 16.5° | 60.0° |
| H22 | C2 | C3 | H31 | 108.7° | 59.9° |
| H22 | C2 | C3 | H32 | 141.7° | 180.0° |
| C4 | C3 | H31 | H32 | 118.6° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.2° | 120.1° |
| C3 | C4 | C5 | C6 | 126.3° | 180.0° |
| C3 | C4 | C5 | H51 | 1.0° | 59.9° |
| C3 | C4 | C5 | H52 | 108.5° | 60.0° |
| H31 | C3 | C4 | C5 | 109.6° | 60.0° |
| H31 | C3 | C4 | H41 | 125.2° | 179.9° |
| H31 | C3 | C4 | H42 | 15.7° | 60.0° |
| H32 | C3 | C4 | C5 | 0.1° | 60.1° |
| H32 | C3 | C4 | H41 | 125.4° | 59.9° |
| H32 | C3 | C4 | H42 | 125.2° | 180.0° |
| C5 | C4 | H41 | H42 | 116.2° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 117.6° | 119.9° |
| C4 | C5 | C6 | C7 | 158.0° | 180.0° |
| C4 | C5 | C6 | H61 | 32.8° | 60.0° |
| C4 | C5 | C6 | H62 | 76.7° | 60.0° |
| H41 | C4 | C5 | C6 | 108.5° | 60.0° |
| H41 | C4 | C5 | H51 | 126.3° | 180.0° |
| H41 | C4 | C5 | H52 | 16.7° | 60.1° |
| H42 | C4 | C5 | C6 | 0.9° | 60.0° |
| H42 | C4 | C5 | H51 | 124.3° | 60.0° |
| H42 | C4 | C5 | H52 | 126.2° | 180.0° |
| C6 | C5 | H51 | H52 | 117.5° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 119.9° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.2° | 120.0° |
| C5 | C6 | C7 | C8 | 70.2° | 180.0° |
| C5 | C6 | C7 | H71 | 55.1° | 60.1° |
| C5 | C6 | C7 | H72 | 164.5° | 60.0° |
| H51 | C5 | C6 | C7 | 76.7° | 60.0° |
| H51 | C5 | C6 | H61 | 158.1° | 179.9° |
| H51 | C5 | C6 | H62 | 48.6° | 60.0° |
| H52 | C5 | C6 | C7 | 32.8° | 59.9° |
| H52 | C5 | C6 | H61 | 92.4° | 60.0° |
| H52 | C5 | C6 | H62 | 158.1° | 180.0° |
| C7 | C6 | H61 | H62 | 116.2° | 120.0° |
| C6 | C7 | C8 | H71 | 125.2° | 120.0° |
| C6 | C7 | C8 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 116.4° | 120.1° |
| C6 | C7 | C8 | C9 | 126.3° | 180.0° |
| C6 | C7 | C8 | H81 | 1.0° | 60.0° |
| C6 | C7 | C8 | H82 | 108.4° | 60.0° |
| H61 | C6 | C7 | C8 | 164.6° | 60.1° |
| H61 | C6 | C7 | H71 | 70.1° | 180.0° |
| H61 | C6 | C7 | H72 | 39.3° | 59.9° |
| H62 | C6 | C7 | C8 | 55.1° | 60.0° |
| H62 | C6 | C7 | H71 | 179.6° | 60.0° |
| H62 | C6 | C7 | H72 | 70.2° | 180.0° |
| C8 | C7 | H71 | H72 | 116.5° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 115.7° | 120.0° |
| C7 | C8 | C9 | C10 | 79.8° | 126.3° |
| C7 | C8 | C9 | H91 | 100.2° | 53.9° |
| H71 | C7 | C8 | C9 | 108.4° | 60.0° |
| H71 | C7 | C8 | H81 | 126.2° | 180.0° |
| H71 | C7 | C8 | H82 | 16.8° | 60.0° |
| H72 | C7 | C8 | C9 | 1.1° | 60.0° |
| H72 | C7 | C8 | H81 | 124.2° | 60.0° |
| H72 | C7 | C8 | H82 | 126.3° | 180.0° |
| C9 | C8 | H81 | H82 | 115.8° | 120.0° |
| C8 | C9 | C10 | H91 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 6.0° |
| C8 | C9 | C10 | H101 | 179.4° | 173.9° |
| H81 | C8 | C9 | C10 | 154.9° | 113.7° |
| H81 | C8 | C9 | H91 | 25.1° | 66.2° |
| H82 | C8 | C9 | C10 | 45.4° | 6.3° |
| H82 | C8 | C9 | H91 | 134.6° | 173.8° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.9° | 175.4° |
| C9 | C10 | C11 | H111 | 0.1° | 4.7° |
| H91 | C9 | C10 | C11 | 179.3° | 173.8° |
| H91 | C9 | C10 | H101 | 0.6° | 6.2° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C12 | H121 | 0.5° | 0.0° |
| H101 | C10 | C11 | C12 | 0.2° | 4.6° |
| H101 | C10 | C11 | H111 | 179.8° | 175.3° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 66.6° | 120.0° |
| C11 | C12 | C13 | O21 | 54.3° | 0.0° |
| C11 | C12 | C13 | H131 | 174.7° | 120.0° |
| H111 | C11 | C12 | C13 | 0.5° | 0.1° |
| H111 | C11 | C12 | H121 | 179.6° | 179.9° |
| C12 | C13 | C14 | O21 | 120.2° | 120.0° |
| C12 | C13 | C14 | H131 | 119.4° | 120.0° |
| C12 | C13 | O21 | H131 | 119.5° | 120.0° |
| C12 | C13 | C14 | C15 | 119.0° | 180.0° |
| C12 | C13 | C14 | H141 | 115.7° | 60.0° |
| C12 | C13 | C14 | H142 | 6.3° | 60.0° |
| C12 | C13 | O21 | O22 | 159.1° | 150.0° |
| H121 | C12 | C13 | C14 | 113.4° | 60.0° |
| H121 | C12 | C13 | O21 | 125.7° | 180.0° |
| H121 | C12 | C13 | H131 | 5.3° | 59.9° |
| C14 | C13 | O21 | H131 | 118.7° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 118.1° | 120.0° |
| C13 | C14 | C15 | C16 | 111.4° | 180.0° |
| C13 | C14 | C15 | H151 | 123.4° | 60.0° |
| C13 | C14 | C15 | H152 | 13.8° | 60.0° |
| C14 | C13 | O21 | O22 | 37.2° | 90.0° |
| O21 | C13 | C14 | C15 | 120.8° | 60.1° |
| O21 | C13 | C14 | H141 | 4.5° | 180.0° |
| O21 | C13 | C14 | H142 | 113.9° | 59.9° |
| C13 | O21 | O22 | H221 | 179.9° | 180.0° |
| H131 | C13 | C14 | C15 | 0.4° | 60.0° |
| H131 | C13 | C14 | H141 | 124.9° | 59.9° |
| H131 | C13 | C14 | H142 | 125.7° | 180.0° |
| H131 | C13 | O21 | O22 | 81.4° | 30.0° |
| C15 | C14 | H141 | H142 | 118.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.2° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 116.7° | 120.0° |
| C14 | C15 | C16 | C17 | 171.3° | 180.0° |
| C14 | C15 | C16 | H161 | 46.1° | 60.0° |
| C14 | C15 | C16 | H162 | 63.4° | 60.0° |
| H141 | C14 | C15 | C16 | 13.9° | 60.0° |
| H141 | C14 | C15 | H151 | 111.3° | 179.9° |
| H141 | C14 | C15 | H152 | 139.2° | 60.0° |
| H142 | C14 | C15 | C16 | 123.3° | 60.0° |
| H142 | C14 | C15 | H151 | 2.0° | 60.0° |
| H142 | C14 | C15 | H152 | 111.5° | 179.9° |
| C16 | C15 | H151 | H152 | 116.7° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.1° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 117.0° | 120.0° |
| C15 | C16 | C17 | C18 | 144.7° | 180.0° |
| C15 | C16 | C17 | H171 | 19.5° | 59.9° |
| C15 | C16 | C17 | H172 | 90.1° | 60.0° |
| H151 | C15 | C16 | C17 | 63.4° | 60.0° |
| H151 | C15 | C16 | H161 | 171.3° | 180.0° |
| H151 | C15 | C16 | H162 | 61.8° | 60.1° |
| H152 | C15 | C16 | C17 | 46.1° | 60.0° |
| H152 | C15 | C16 | H161 | 79.2° | 60.0° |
| H152 | C15 | C16 | H162 | 171.3° | 180.0° |
| C17 | C16 | H161 | H162 | 116.9° | 119.9° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.8° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H182 | 54.7° | 60.0° |
| C16 | C17 | C18 | H183 | 54.7° | 60.0° |
| H161 | C16 | C17 | C18 | 90.1° | 59.9° |
| H161 | C16 | C17 | H171 | 144.7° | 180.0° |
| H161 | C16 | C17 | H172 | 35.2° | 60.0° |
| H162 | C16 | C17 | C18 | 19.4° | 60.0° |
| H162 | C16 | C17 | H171 | 105.8° | 60.1° |
| H162 | C16 | C17 | H172 | 144.6° | 179.9° |
| C18 | C17 | H171 | H172 | 117.6° | 119.9° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 117.7° | 119.9° |
| H171 | C17 | C18 | H181 | 54.7° | 60.0° |
| H171 | C17 | C18 | H182 | 180.0° | 60.1° |
| H171 | C17 | C18 | H183 | 70.6° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.6° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 117.6° | 120.1° |
