9OH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | O19 | doub | 1.21Å | 1.23Å | |
C1 | O20 | sing | 1.34Å | 1.36Å | |
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 | 1.11Å | |
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 | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
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 | 1.55Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.55Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C9 | O21 | sing | 1.43Å | 1.45Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C10 | C11 | doub | 1.31Å | 1.34Å | |
C10 | H101 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.51Å | 1.51Å | |
C11 | H111 | sing | 1.08Å | 1.10Å | |
C12 | C13 | sing | 1.53Å | 1.50Å | |
C12 | O22 | sing | 1.43Å | 1.50Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | O22 | sing | 1.43Å | 1.46Å | |
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 | 1.12Å | |
C16 | C17 | sing | 1.53Å | 1.54Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.11Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C17 | H171 | sing | 1.09Å | 1.12Å | |
C17 | H172 | sing | 1.09Å | 1.12Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.12Å | |
C18 | H183 | sing | 1.09Å | 1.11Å | |
O20 | H201 | sing | 0.97Å | 0.95Å | |
O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O19 | 124.2° | 120.0° |
C2 | C1 | O20 | 112.5° | 120.0° |
C1 | C2 | C3 | 114.0° | 109.5° |
C1 | C2 | H21 | 110.6° | 109.5° |
C1 | C2 | H22 | 110.6° | 109.5° |
O19 | C1 | O20 | 123.3° | 120.0° |
C1 | O20 | H201 | 112.5° | 120.0° |
C3 | C2 | H21 | 110.5° | 109.5° |
C3 | C2 | H22 | 110.6° | 109.5° |
C2 | C3 | C4 | 112.1° | 109.5° |
C2 | C3 | H31 | 111.3° | 109.5° |
C2 | C3 | H32 | 111.3° | 109.5° |
H21 | C2 | H22 | 99.7° | 109.5° |
C4 | C3 | H31 | 111.2° | 109.5° |
C4 | C3 | H32 | 111.2° | 109.5° |
C3 | C4 | C5 | 112.1° | 109.5° |
C3 | C4 | H41 | 111.3° | 109.5° |
C3 | C4 | H42 | 111.3° | 109.5° |
H31 | C3 | H32 | 99.1° | 109.4° |
C5 | C4 | H41 | 111.2° | 109.4° |
C5 | C4 | H42 | 111.2° | 109.5° |
C4 | C5 | C6 | 112.2° | 109.5° |
C4 | C5 | H51 | 111.2° | 109.5° |
C4 | C5 | H52 | 111.2° | 109.5° |
H41 | C4 | H42 | 99.1° | 109.5° |
C6 | C5 | H51 | 111.2° | 109.5° |
C6 | C5 | H52 | 111.2° | 109.5° |
C5 | C6 | C7 | 112.1° | 109.5° |
C5 | C6 | H61 | 111.2° | 109.5° |
C5 | C6 | H62 | 111.2° | 109.5° |
H51 | C5 | H52 | 99.1° | 109.4° |
C7 | C6 | H61 | 111.2° | 109.4° |
C7 | C6 | H62 | 111.3° | 109.4° |
C6 | C7 | C8 | 112.3° | 109.6° |
C6 | C7 | H71 | 111.2° | 109.5° |
C6 | C7 | H72 | 111.2° | 109.5° |
H61 | C6 | H62 | 99.2° | 109.5° |
C8 | C7 | H71 | 111.2° | 109.5° |
C8 | C7 | H72 | 111.2° | 109.4° |
C7 | C8 | C9 | 115.6° | 109.5° |
C7 | C8 | H81 | 109.9° | 109.5° |
C7 | C8 | H82 | 109.9° | 109.4° |
H71 | C7 | H72 | 99.2° | 109.3° |
C9 | C8 | H81 | 110.0° | 109.5° |
C9 | C8 | H82 | 110.0° | 109.4° |
C8 | C9 | C10 | 109.5° | 109.5° |
C8 | C9 | O21 | 100.1° | 109.5° |
C8 | C9 | H91 | 115.9° | 109.6° |
H81 | C8 | H82 | 100.2° | 109.5° |
C10 | C9 | O21 | 111.2° | 109.4° |
C10 | C9 | H91 | 105.8° | 109.4° |
C9 | C10 | C11 | 124.7° | 120.1° |
C9 | C10 | H101 | 124.7° | 120.0° |
O21 | C9 | H91 | 114.4° | 109.4° |
C9 | O21 | H211 | 100.1° | 106.8° |
C11 | C10 | H101 | 110.6° | 120.0° |
C10 | C11 | C12 | 122.8° | 120.1° |
C10 | C11 | H111 | 112.4° | 120.0° |
C12 | C11 | H111 | 124.7° | 120.0° |
C11 | C12 | C13 | 118.1° | 117.9° |
C11 | C12 | O22 | 129.1° | 117.7° |
C11 | C12 | H121 | 85.7° | 115.7° |
C13 | C12 | O22 | 58.3° | 57.6° |
C13 | C12 | H121 | 140.8° | 117.8° |
C12 | C13 | C14 | 117.9° | 117.8° |
C12 | C13 | O22 | 60.7° | 57.7° |
C12 | C13 | H131 | 138.8° | 117.7° |
O22 | C12 | H121 | 131.2° | 117.7° |
C12 | O22 | C13 | 61.0° | 64.7° |
C14 | C13 | O22 | 126.9° | 117.8° |
C14 | C13 | H131 | 87.1° | 115.8° |
C13 | C14 | C15 | 112.1° | 109.5° |
C13 | C14 | H141 | 111.3° | 109.5° |
C13 | C14 | H142 | 111.3° | 109.5° |
O22 | C13 | H131 | 131.0° | 117.7° |
C15 | C14 | H141 | 111.2° | 109.5° |
C15 | C14 | H142 | 111.2° | 109.6° |
C14 | C15 | C16 | 112.1° | 109.4° |
C14 | C15 | H151 | 111.3° | 109.4° |
C14 | C15 | H152 | 111.3° | 109.5° |
H141 | C14 | H142 | 99.2° | 109.4° |
C16 | C15 | H151 | 111.2° | 109.5° |
C16 | C15 | H152 | 111.2° | 109.5° |
C15 | C16 | C17 | 112.2° | 109.4° |
C15 | C16 | H161 | 111.2° | 109.5° |
C15 | C16 | H162 | 111.2° | 109.5° |
H151 | C15 | H152 | 99.1° | 109.5° |
C17 | C16 | H161 | 111.2° | 109.5° |
C17 | C16 | H162 | 111.2° | 109.5° |
C16 | C17 | C18 | 111.9° | 109.5° |
C16 | C17 | H171 | 111.4° | 109.5° |
C16 | C17 | H172 | 111.4° | 109.5° |
H161 | C16 | H162 | 99.2° | 109.5° |
C18 | C17 | H171 | 111.3° | 109.5° |
C18 | C17 | H172 | 111.3° | 109.5° |
C17 | C18 | H181 | 111.9° | 109.5° |
C17 | C18 | H182 | 111.3° | 109.5° |
C17 | C18 | H183 | 111.3° | 109.5° |
H171 | C17 | H172 | 99.0° | 109.4° |
H181 | C18 | H182 | 111.3° | 109.5° |
H181 | C18 | H183 | 111.3° | 109.5° |
H182 | C18 | H183 | 99.1° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O19 | O20 | 179.6° | 180.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 116.4° | 120.0° |
C1 | C2 | C3 | C4 | 124.5° | 180.0° |
C1 | C2 | C3 | H31 | 110.3° | 60.0° |
C1 | C2 | C3 | H32 | 0.7° | 60.0° |
C2 | C1 | O20 | H201 | 180.0° | 179.9° |
O19 | C1 | C2 | C3 | 61.2° | 0.0° |
O19 | C1 | C2 | H21 | 173.6° | 120.0° |
O19 | C1 | C2 | H22 | 64.1° | 120.0° |
O19 | C1 | O20 | H201 | 0.4° | 0.1° |
O20 | C1 | C2 | C3 | 119.1° | 180.0° |
O20 | C1 | C2 | H21 | 6.1° | 60.0° |
O20 | C1 | C2 | H22 | 115.6° | 60.1° |
C3 | C2 | H21 | H22 | 116.4° | 120.0° |
C2 | C3 | C4 | H31 | 125.3° | 120.1° |
C2 | C3 | C4 | H32 | 125.3° | 120.0° |
C2 | C3 | H31 | H32 | 117.2° | 120.0° |
C2 | C3 | C4 | C5 | 132.1° | 180.0° |
C2 | C3 | C4 | H41 | 102.6° | 60.0° |
C2 | C3 | C4 | H42 | 6.8° | 60.0° |
H21 | C2 | C3 | C4 | 0.8° | 60.0° |
H21 | C2 | C3 | H31 | 124.5° | 180.0° |
H21 | C2 | C3 | H32 | 126.0° | 60.0° |
H22 | C2 | C3 | C4 | 110.2° | 60.0° |
H22 | C2 | C3 | H31 | 15.0° | 60.0° |
H22 | C2 | C3 | H32 | 124.6° | 180.0° |
C4 | C3 | H31 | H32 | 117.1° | 119.9° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.1° | 120.0° |
C3 | C4 | C5 | C6 | 74.1° | 180.0° |
C3 | C4 | C5 | H51 | 160.6° | 59.9° |
C3 | C4 | C5 | H52 | 51.2° | 60.0° |
H31 | C3 | C4 | C5 | 6.8° | 60.0° |
H31 | C3 | C4 | H41 | 132.1° | 179.9° |
H31 | C3 | C4 | H42 | 118.4° | 60.0° |
H32 | C3 | C4 | C5 | 102.6° | 59.9° |
H32 | C3 | C4 | H41 | 22.6° | 60.0° |
H32 | C3 | C4 | H42 | 132.1° | 179.9° |
C5 | C4 | H41 | H42 | 117.1° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.1° |
C4 | C5 | H51 | H52 | 117.1° | 120.0° |
C4 | C5 | C6 | C7 | 177.1° | 179.9° |
C4 | C5 | C6 | H61 | 51.8° | 60.1° |
C4 | C5 | C6 | H62 | 57.7° | 60.0° |
H41 | C4 | C5 | C6 | 51.2° | 60.0° |
H41 | C4 | C5 | H51 | 74.1° | 180.0° |
H41 | C4 | C5 | H52 | 176.5° | 60.0° |
H42 | C4 | C5 | C6 | 160.6° | 60.0° |
H42 | C4 | C5 | H51 | 35.3° | 60.1° |
H42 | C4 | C5 | H52 | 74.1° | 180.0° |
C6 | C5 | H51 | H52 | 117.0° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 117.1° | 120.0° |
C5 | C6 | C7 | C8 | 108.6° | 180.0° |
C5 | C6 | C7 | H71 | 16.6° | 59.9° |
C5 | C6 | C7 | H72 | 126.1° | 60.0° |
H51 | C5 | C6 | C7 | 57.6° | 59.9° |
H51 | C5 | C6 | H61 | 177.1° | 179.9° |
H51 | C5 | C6 | H62 | 67.6° | 60.0° |
H52 | C5 | C6 | C7 | 51.8° | 60.0° |
H52 | C5 | C6 | H61 | 73.5° | 60.0° |
H52 | C5 | C6 | H62 | 177.0° | 179.9° |
C7 | C6 | H61 | H62 | 117.2° | 119.9° |
C6 | C7 | C8 | H71 | 125.2° | 120.1° |
C6 | C7 | C8 | H72 | 125.2° | 120.0° |
C6 | C7 | H71 | H72 | 117.1° | 119.9° |
C6 | C7 | C8 | C9 | 131.9° | 180.0° |
C6 | C7 | C8 | H81 | 6.7° | 59.9° |
C6 | C7 | C8 | H82 | 102.8° | 60.0° |
H61 | C6 | C7 | C8 | 126.1° | 59.9° |
H61 | C6 | C7 | H71 | 108.6° | 179.9° |
H61 | C6 | C7 | H72 | 0.9° | 60.1° |
H62 | C6 | C7 | C8 | 16.6° | 60.0° |
H62 | C6 | C7 | H71 | 141.8° | 60.1° |
H62 | C6 | C7 | H72 | 108.6° | 180.0° |
C8 | C7 | H71 | H72 | 117.1° | 119.9° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.3° | 119.9° |
C7 | C8 | H81 | H82 | 115.7° | 119.9° |
C7 | C8 | C9 | C10 | 157.7° | 180.0° |
C7 | C8 | C9 | O21 | 85.5° | 60.1° |
C7 | C8 | C9 | H91 | 38.1° | 60.0° |
H71 | C7 | C8 | C9 | 102.8° | 59.8° |
H71 | C7 | C8 | H81 | 131.9° | 179.9° |
H71 | C7 | C8 | H82 | 22.4° | 60.1° |
H72 | C7 | C8 | C9 | 6.7° | 60.0° |
H72 | C7 | C8 | H81 | 118.6° | 60.1° |
H72 | C7 | C8 | H82 | 132.0° | 179.9° |
C9 | C8 | H81 | H82 | 115.8° | 120.0° |
C8 | C9 | C10 | O21 | 109.6° | 120.0° |
C8 | C9 | C10 | H91 | 125.6° | 120.1° |
C8 | C9 | O21 | H91 | 124.6° | 120.1° |
C8 | C9 | C10 | C11 | 62.0° | 119.9° |
C8 | C9 | C10 | H101 | 118.0° | 60.1° |
C8 | C9 | O21 | H211 | 179.9° | 59.9° |
H81 | C8 | C9 | C10 | 32.4° | 60.0° |
H81 | C8 | C9 | O21 | 149.3° | 60.0° |
H81 | C8 | C9 | H91 | 87.1° | 180.0° |
H82 | C8 | C9 | C10 | 77.1° | 60.1° |
H82 | C8 | C9 | O21 | 39.8° | 180.0° |
H82 | C8 | C9 | H91 | 163.4° | 60.0° |
C10 | C9 | O21 | H91 | 119.8° | 119.9° |
C9 | C10 | C11 | H101 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 180.0° | 180.0° |
C9 | C10 | C11 | H111 | 0.1° | 0.0° |
C10 | C9 | O21 | H211 | 64.3° | 60.0° |
O21 | C9 | C10 | C11 | 47.7° | 0.0° |
O21 | C9 | C10 | H101 | 132.3° | 179.9° |
H91 | C9 | C10 | C11 | 172.4° | 119.9° |
H91 | C9 | C10 | H101 | 7.6° | 60.0° |
H91 | C9 | O21 | H211 | 55.4° | 179.9° |
C10 | C11 | C12 | H111 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 116.9° | 117.4° |
C10 | C11 | C12 | O22 | 46.3° | 51.3° |
C10 | C11 | C12 | H121 | 95.9° | 95.5° |
H101 | C10 | C11 | C12 | 0.1° | 0.0° |
H101 | C10 | C11 | H111 | 179.9° | 179.9° |
C11 | C12 | C13 | O22 | 120.6° | 106.7° |
C11 | C12 | C13 | H121 | 121.4° | 146.5° |
C11 | C12 | O22 | H121 | 125.6° | 146.1° |
C11 | C12 | C13 | C14 | 120.6° | 146.4° |
C11 | C12 | C13 | H131 | 0.7° | 0.1° |
H111 | C11 | C12 | C13 | 63.1° | 62.7° |
H111 | C11 | C12 | O22 | 133.6° | 128.7° |
H111 | C11 | C12 | H121 | 84.2° | 84.5° |
C13 | C12 | O22 | H121 | 132.1° | 106.9° |
C12 | C13 | C14 | O22 | 72.8° | 66.1° |
C12 | C13 | C14 | H131 | 145.7° | 146.9° |
C12 | C13 | O22 | H131 | 131.0° | 106.8° |
C12 | C13 | C14 | C15 | 127.1° | 178.6° |
C12 | C13 | C14 | H141 | 1.9° | 58.6° |
C12 | C13 | C14 | H142 | 107.7° | 61.3° |
H121 | C12 | C13 | C14 | 0.9° | 0.1° |
H121 | C12 | C13 | H131 | 122.1° | 146.4° |
C14 | C13 | O22 | H131 | 124.6° | 146.3° |
C13 | C14 | C15 | H141 | 125.3° | 120.0° |
C13 | C14 | C15 | H142 | 125.2° | 120.1° |
C13 | C14 | H141 | H142 | 117.2° | 120.0° |
C13 | C14 | C15 | C16 | 178.6° | 180.0° |
C13 | C14 | C15 | H151 | 56.2° | 60.0° |
C13 | C14 | C15 | H152 | 53.3° | 60.0° |
O22 | C13 | C14 | C15 | 160.1° | 112.5° |
O22 | C13 | C14 | H141 | 74.7° | 7.5° |
O22 | C13 | C14 | H142 | 34.9° | 127.4° |
H131 | C13 | C14 | C15 | 18.6° | 34.5° |
H131 | C13 | C14 | H141 | 143.8° | 154.5° |
H131 | C13 | C14 | H142 | 106.6° | 85.6° |
C15 | C14 | H141 | H142 | 117.1° | 120.1° |
C14 | C15 | C16 | H151 | 125.3° | 119.9° |
C14 | C15 | C16 | H152 | 125.3° | 120.0° |
C14 | C15 | H151 | H152 | 117.2° | 120.0° |
C14 | C15 | C16 | C17 | 121.0° | 180.0° |
C14 | C15 | C16 | H161 | 113.8° | 60.1° |
C14 | C15 | C16 | H162 | 4.3° | 60.0° |
H141 | C14 | C15 | C16 | 53.3° | 60.0° |
H141 | C14 | C15 | H151 | 178.6° | 180.0° |
H141 | C14 | C15 | H152 | 72.0° | 60.0° |
H142 | C14 | C15 | C16 | 56.2° | 59.9° |
H142 | C14 | C15 | H151 | 69.1° | 60.0° |
H142 | C14 | C15 | H152 | 178.5° | 180.0° |
C16 | C15 | H151 | H152 | 117.1° | 120.1° |
C15 | C16 | C17 | H161 | 125.2° | 120.0° |
C15 | C16 | C17 | H162 | 125.3° | 120.0° |
C15 | C16 | H161 | H162 | 117.1° | 120.1° |
C15 | C16 | C17 | C18 | 161.9° | 180.0° |
C15 | C16 | C17 | H171 | 36.6° | 60.0° |
C15 | C16 | C17 | H172 | 72.8° | 60.0° |
H151 | C15 | C16 | C17 | 4.3° | 60.0° |
H151 | C15 | C16 | H161 | 120.9° | 180.0° |
H151 | C15 | C16 | H162 | 129.6° | 59.9° |
H152 | C15 | C16 | C17 | 113.7° | 60.0° |
H152 | C15 | C16 | H161 | 11.5° | 60.0° |
H152 | C15 | C16 | H162 | 121.0° | 180.0° |
C17 | C16 | H161 | H162 | 117.1° | 120.0° |
C16 | C17 | C18 | H171 | 125.3° | 120.0° |
C16 | C17 | C18 | H172 | 125.3° | 120.1° |
C16 | C17 | H171 | H172 | 117.2° | 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 | 72.8° | 60.0° |
H161 | C16 | C17 | H171 | 161.9° | 180.0° |
H161 | C16 | C17 | H172 | 52.5° | 60.0° |
H162 | C16 | C17 | C18 | 36.7° | 60.0° |
H162 | C16 | C17 | H171 | 88.6° | 60.0° |
H162 | C16 | C17 | H172 | 162.0° | 180.0° |
C18 | C17 | H171 | H172 | 117.2° | 120.0° |
C17 | C18 | H181 | H182 | 125.2° | 120.0° |
C17 | C18 | H181 | H183 | 125.3° | 120.0° |
C17 | C18 | H182 | H183 | 117.2° | 120.0° |
H171 | C17 | C18 | H181 | 54.7° | 60.0° |
H171 | C17 | C18 | H182 | 179.9° | 60.0° |
H171 | C17 | C18 | H183 | 70.6° | 180.0° |
H172 | C17 | C18 | H181 | 54.6° | 59.9° |
H172 | C17 | C18 | H182 | 70.5° | 179.9° |
H172 | C17 | C18 | H183 | 179.9° | 60.1° |
H181 | C18 | H182 | H183 | 117.2° | 120.0° |