13R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | O19 | doub | 1.21Å | 1.25Å | |
| C1 | O20 | sing | 1.34Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| 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 | 1.38Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.47Å | 1.35Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.33Å | 1.34Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | O21 | sing | 1.43Å | 1.45Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| 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 | 120.1° | 120.0° |
| C2 | C1 | O20 | 120.6° | 120.0° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | H21 | 111.8° | 109.4° |
| C1 | C2 | H22 | 111.8° | 109.5° |
| O19 | C1 | O20 | 119.3° | 120.0° |
| C1 | O20 | H201 | 120.6° | 120.1° |
| C3 | C2 | H21 | 111.7° | 109.4° |
| C3 | C2 | H22 | 111.7° | 109.5° |
| C2 | C3 | C4 | 114.1° | 109.5° |
| C2 | C3 | H31 | 110.5° | 109.5° |
| C2 | C3 | H32 | 110.5° | 109.5° |
| H21 | C2 | H22 | 98.7° | 109.5° |
| C4 | C3 | H31 | 110.5° | 109.5° |
| C4 | C3 | H32 | 110.5° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C3 | C4 | H41 | 111.5° | 109.5° |
| C3 | C4 | H42 | 111.5° | 109.5° |
| H31 | C3 | H32 | 99.8° | 109.5° |
| C5 | C4 | H41 | 111.4° | 109.5° |
| C5 | C4 | H42 | 111.4° | 109.4° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C4 | C5 | H51 | 111.4° | 109.4° |
| C4 | C5 | H52 | 111.4° | 109.4° |
| H41 | C4 | H42 | 98.9° | 109.5° |
| C6 | C5 | H51 | 111.3° | 109.5° |
| C6 | C5 | H52 | 111.3° | 109.5° |
| C5 | C6 | C7 | 113.5° | 109.4° |
| C5 | C6 | H61 | 110.7° | 109.5° |
| C5 | C6 | H62 | 110.7° | 109.5° |
| H51 | C5 | H52 | 99.0° | 109.5° |
| C7 | C6 | H61 | 110.8° | 109.4° |
| C7 | C6 | H62 | 110.8° | 109.5° |
| C6 | C7 | C8 | 109.9° | 109.5° |
| C6 | C7 | H71 | 112.0° | 109.4° |
| C6 | C7 | H72 | 112.0° | 109.5° |
| H61 | C6 | H62 | 99.6° | 109.5° |
| C8 | C7 | H71 | 112.1° | 109.4° |
| C8 | C7 | H72 | 112.1° | 109.5° |
| C7 | C8 | C9 | 115.8° | 109.4° |
| C7 | C8 | H81 | 109.9° | 109.4° |
| C7 | C8 | H82 | 109.9° | 109.5° |
| H71 | C7 | H72 | 98.4° | 109.5° |
| C9 | C8 | H81 | 110.0° | 109.5° |
| C9 | C8 | H82 | 109.9° | 109.5° |
| C8 | C9 | C10 | 121.8° | 120.0° |
| C8 | C9 | H91 | 124.5° | 120.1° |
| H81 | C8 | H82 | 100.3° | 109.5° |
| C10 | C9 | H91 | 113.7° | 119.9° |
| C9 | C10 | C11 | 121.3° | 120.0° |
| C9 | C10 | H101 | 120.4° | 120.0° |
| C11 | C10 | H101 | 118.3° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.0° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C12 | C11 | H111 | 118.8° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H121 | 114.2° | 120.0° |
| C13 | C12 | H121 | 126.4° | 120.0° |
| C12 | C13 | C14 | 110.0° | 109.5° |
| C12 | C13 | O21 | 109.6° | 109.5° |
| C12 | C13 | H131 | 109.3° | 109.4° |
| C14 | C13 | O21 | 110.4° | 109.4° |
| C14 | C13 | H131 | 108.5° | 109.5° |
| C13 | C14 | C15 | 110.4° | 109.5° |
| C13 | C14 | H141 | 111.9° | 109.5° |
| C13 | C14 | H142 | 111.9° | 109.4° |
| O21 | C13 | H131 | 109.0° | 109.5° |
| C13 | O21 | O22 | 120.8° | 106.8° |
| C15 | C14 | H141 | 111.9° | 109.6° |
| C15 | C14 | H142 | 111.8° | 109.5° |
| C14 | C15 | C16 | 109.4° | 109.5° |
| C14 | C15 | H151 | 112.3° | 109.5° |
| C14 | C15 | H152 | 112.3° | 109.5° |
| H141 | C14 | H142 | 98.6° | 109.4° |
| C16 | C15 | H151 | 112.2° | 109.5° |
| C16 | C15 | H152 | 112.2° | 109.4° |
| C15 | C16 | C17 | 114.2° | 109.5° |
| C15 | C16 | H161 | 110.5° | 109.5° |
| C15 | C16 | H162 | 110.5° | 109.4° |
| H151 | C15 | H152 | 98.2° | 109.4° |
| C17 | C16 | H161 | 110.5° | 109.4° |
| C17 | C16 | H162 | 110.5° | 109.5° |
| C16 | C17 | C18 | 108.8° | 109.5° |
| C16 | C17 | H171 | 112.5° | 109.4° |
| C16 | C17 | H172 | 112.5° | 109.5° |
| H161 | C16 | H162 | 99.8° | 109.5° |
| C18 | C17 | H171 | 112.5° | 109.5° |
| C18 | C17 | H172 | 112.4° | 109.5° |
| C17 | C18 | H181 | 108.8° | 109.5° |
| C17 | C18 | H182 | 112.5° | 109.5° |
| C17 | C18 | H183 | 112.5° | 109.5° |
| H171 | C17 | H172 | 97.9° | 109.5° |
| H181 | C18 | H182 | 112.5° | 109.5° |
| H181 | C18 | H183 | 112.4° | 109.5° |
| H182 | C18 | H183 | 98.0° | 109.5° |
| O21 | O22 | H221 | 120.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 179.6° | 179.9° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21 | H22 | 117.7° | 120.0° |
| C1 | C2 | C3 | C4 | 161.1° | 179.9° |
| C1 | C2 | C3 | H31 | 35.8° | 60.0° |
| C1 | C2 | C3 | H32 | 73.7° | 59.9° |
| C2 | C1 | O20 | H201 | 179.9° | 180.0° |
| O19 | C1 | C2 | C3 | 90.4° | 0.1° |
| O19 | C1 | C2 | H21 | 34.8° | 120.0° |
| O19 | C1 | C2 | H22 | 144.3° | 120.0° |
| O19 | C1 | O20 | H201 | 0.4° | 0.1° |
| O20 | C1 | C2 | C3 | 90.0° | 180.0° |
| O20 | C1 | C2 | H21 | 144.8° | 60.1° |
| O20 | C1 | C2 | H22 | 35.3° | 59.9° |
| C3 | C2 | H21 | H22 | 117.6° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.4° | 120.0° |
| C2 | C3 | C4 | C5 | 102.0° | 180.0° |
| C2 | C3 | C4 | H41 | 23.3° | 60.0° |
| C2 | C3 | C4 | H42 | 132.8° | 60.0° |
| H21 | C2 | C3 | C4 | 73.6° | 60.0° |
| H21 | C2 | C3 | H31 | 161.1° | 180.0° |
| H21 | C2 | C3 | H32 | 51.6° | 60.0° |
| H22 | C2 | C3 | C4 | 35.8° | 60.0° |
| H22 | C2 | C3 | H31 | 89.5° | 60.0° |
| H22 | C2 | C3 | H32 | 161.0° | 180.0° |
| C4 | C3 | H31 | H32 | 116.3° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.4° | 120.0° |
| C3 | C4 | C5 | C6 | 158.9° | 180.0° |
| C3 | C4 | C5 | H51 | 33.7° | 60.0° |
| C3 | C4 | C5 | H52 | 75.8° | 60.0° |
| H31 | C3 | C4 | C5 | 132.7° | 60.0° |
| H31 | C3 | C4 | H41 | 102.0° | 180.0° |
| H31 | C3 | C4 | H42 | 7.5° | 60.0° |
| H32 | C3 | C4 | C5 | 23.3° | 60.0° |
| H32 | C3 | C4 | H41 | 148.5° | 60.0° |
| H32 | C3 | C4 | H42 | 101.9° | 180.0° |
| C5 | C4 | H41 | H42 | 117.3° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.3° | 119.9° |
| C4 | C5 | C6 | C7 | 82.1° | 180.0° |
| C4 | C5 | C6 | H61 | 43.2° | 60.0° |
| C4 | C5 | C6 | H62 | 152.6° | 60.0° |
| H41 | C4 | C5 | C6 | 75.8° | 60.0° |
| H41 | C4 | C5 | H51 | 159.0° | 180.0° |
| H41 | C4 | C5 | H52 | 49.5° | 60.1° |
| H42 | C4 | C5 | C6 | 33.6° | 60.0° |
| H42 | C4 | C5 | H51 | 91.6° | 60.0° |
| H42 | C4 | C5 | H52 | 158.9° | 180.0° |
| C6 | C5 | H51 | H52 | 117.2° | 120.1° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 116.6° | 120.1° |
| C5 | C6 | C7 | C8 | 137.9° | 180.0° |
| C5 | C6 | C7 | H71 | 96.8° | 60.1° |
| C5 | C6 | C7 | H72 | 12.6° | 60.0° |
| H51 | C5 | C6 | C7 | 152.6° | 60.1° |
| H51 | C5 | C6 | H61 | 82.1° | 180.0° |
| H51 | C5 | C6 | H62 | 27.4° | 59.9° |
| H52 | C5 | C6 | C7 | 43.2° | 60.0° |
| H52 | C5 | C6 | H61 | 168.5° | 59.9° |
| H52 | C5 | C6 | H62 | 82.1° | 180.0° |
| C7 | C6 | H61 | H62 | 116.6° | 120.0° |
| C6 | C7 | C8 | H71 | 125.2° | 119.9° |
| C6 | C7 | C8 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 117.9° | 120.0° |
| C6 | C7 | C8 | C9 | 138.9° | 180.0° |
| C6 | C7 | C8 | H81 | 95.8° | 60.1° |
| C6 | C7 | C8 | H82 | 13.6° | 59.9° |
| H61 | C6 | C7 | C8 | 12.7° | 60.1° |
| H61 | C6 | C7 | H71 | 137.9° | 180.0° |
| H61 | C6 | C7 | H72 | 112.6° | 60.0° |
| H62 | C6 | C7 | C8 | 96.8° | 60.0° |
| H62 | C6 | C7 | H71 | 28.4° | 60.0° |
| H62 | C6 | C7 | H72 | 137.9° | 180.0° |
| C8 | C7 | H71 | H72 | 118.0° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 119.9° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 115.7° | 120.0° |
| C7 | C8 | C9 | C10 | 111.8° | 126.3° |
| C7 | C8 | C9 | H91 | 68.2° | 53.9° |
| H71 | C7 | C8 | C9 | 13.6° | 60.1° |
| H71 | C7 | C8 | H81 | 138.9° | 180.0° |
| H71 | C7 | C8 | H82 | 111.6° | 60.0° |
| H72 | C7 | C8 | C9 | 95.9° | 60.0° |
| H72 | C7 | C8 | H81 | 29.4° | 60.0° |
| H72 | C7 | C8 | H82 | 138.8° | 180.0° |
| C9 | C8 | H81 | H82 | 115.8° | 120.1° |
| C8 | C9 | C10 | H91 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 6.1° |
| C8 | C9 | C10 | H101 | 179.6° | 174.0° |
| H81 | C8 | C9 | C10 | 122.9° | 113.8° |
| H81 | C8 | C9 | H91 | 57.1° | 66.1° |
| H82 | C8 | C9 | C10 | 13.4° | 6.3° |
| H82 | C8 | C9 | H91 | 166.6° | 173.8° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 175.4° |
| C9 | C10 | C11 | H111 | 0.5° | 4.7° |
| H91 | C9 | C10 | C11 | 179.5° | 173.8° |
| H91 | C9 | C10 | H101 | 0.5° | 6.2° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C10 | C11 | C12 | H121 | 0.5° | 0.1° |
| H101 | C10 | C11 | C12 | 0.5° | 4.6° |
| H101 | C10 | C11 | H111 | 179.5° | 175.3° |
| C11 | C12 | C13 | H121 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 153.3° | 120.0° |
| C11 | C12 | C13 | O21 | 85.1° | 120.0° |
| C11 | C12 | C13 | H131 | 34.3° | 0.0° |
| H111 | C11 | C12 | C13 | 0.5° | 0.1° |
| H111 | C11 | C12 | H121 | 179.6° | 179.9° |
| C12 | C13 | C14 | O21 | 121.1° | 120.0° |
| C12 | C13 | C14 | H131 | 119.6° | 120.0° |
| C12 | C13 | O21 | H131 | 119.6° | 119.9° |
| C12 | C13 | C14 | C15 | 127.2° | 180.0° |
| C12 | C13 | C14 | H141 | 2.0° | 59.9° |
| C12 | C13 | C14 | H142 | 107.5° | 60.0° |
| C12 | C13 | O21 | O22 | 168.8° | 89.9° |
| H121 | C12 | C13 | C14 | 26.6° | 59.9° |
| H121 | C12 | C13 | O21 | 94.9° | 60.1° |
| H121 | C12 | C13 | H131 | 145.7° | 180.0° |
| C14 | C13 | O21 | H131 | 119.1° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.1° |
| C13 | C14 | C15 | H142 | 125.3° | 119.9° |
| C13 | C14 | H141 | H142 | 117.8° | 119.9° |
| C13 | C14 | C15 | C16 | 116.7° | 180.0° |
| C13 | C14 | C15 | H151 | 8.5° | 59.9° |
| C13 | C14 | C15 | H152 | 118.0° | 60.1° |
| C14 | C13 | O21 | O22 | 69.8° | 150.0° |
| O21 | C13 | C14 | C15 | 111.7° | 60.0° |
| O21 | C13 | C14 | H141 | 123.1° | 60.1° |
| O21 | C13 | C14 | H142 | 13.5° | 180.0° |
| C13 | O21 | O22 | H221 | 180.0° | 180.0° |
| H131 | C13 | C14 | C15 | 7.7° | 60.0° |
| H131 | C13 | C14 | H141 | 117.6° | 179.9° |
| H131 | C13 | C14 | H142 | 132.9° | 60.0° |
| H131 | C13 | O21 | O22 | 49.2° | 30.0° |
| C15 | C14 | H141 | H142 | 117.8° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.1° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 118.2° | 120.0° |
| C14 | C15 | C16 | C17 | 173.6° | 180.0° |
| C14 | C15 | C16 | H161 | 48.3° | 60.0° |
| C14 | C15 | C16 | H162 | 61.2° | 60.0° |
| H141 | C14 | C15 | C16 | 118.0° | 59.9° |
| H141 | C14 | C15 | H151 | 116.7° | 180.0° |
| H141 | C14 | C15 | H152 | 7.2° | 60.0° |
| H142 | C14 | C15 | C16 | 8.5° | 60.1° |
| H142 | C14 | C15 | H151 | 133.8° | 60.0° |
| H142 | C14 | C15 | H152 | 116.7° | 180.0° |
| C16 | C15 | H151 | H152 | 118.1° | 119.9° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.3° | 120.0° |
| C15 | C16 | C17 | C18 | 131.2° | 179.9° |
| C15 | C16 | C17 | H171 | 103.5° | 60.0° |
| C15 | C16 | C17 | H172 | 5.9° | 60.0° |
| H151 | C15 | C16 | C17 | 61.2° | 59.9° |
| H151 | C15 | C16 | H161 | 173.6° | 179.9° |
| H151 | C15 | C16 | H162 | 64.1° | 60.1° |
| H152 | C15 | C16 | C17 | 48.2° | 60.0° |
| H152 | C15 | C16 | H161 | 77.0° | 60.0° |
| H152 | C15 | C16 | H162 | 173.5° | 180.0° |
| C17 | C16 | H161 | H162 | 116.3° | 120.0° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 118.4° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H182 | 54.8° | 60.0° |
| C16 | C17 | C18 | H183 | 54.8° | 60.0° |
| H161 | C16 | C17 | C18 | 5.9° | 60.0° |
| H161 | C16 | C17 | H171 | 131.2° | 180.0° |
| H161 | C16 | C17 | H172 | 119.4° | 60.0° |
| H162 | C16 | C17 | C18 | 103.6° | 59.9° |
| H162 | C16 | C17 | H171 | 21.7° | 60.0° |
| H162 | C16 | C17 | H172 | 131.2° | 180.0° |
| C18 | C17 | H171 | H172 | 118.3° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 118.4° | 120.0° |
| H171 | C17 | C18 | H181 | 54.7° | 60.0° |
| H171 | C17 | C18 | H182 | 179.9° | 60.0° |
| H171 | C17 | C18 | H183 | 70.5° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.0° |
| H172 | C17 | C18 | H182 | 70.5° | 180.0° |
| H172 | C17 | C18 | H183 | 179.9° | 60.0° |
| H181 | C18 | H182 | H183 | 118.4° | 120.0° |
