OLA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C1 | O2 | sing | 1.34Å | 1.23Å | |
C1 | C2 | sing | 1.51Å | 1.46Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.48Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
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 | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.49Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.50Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.51Å | 1.49Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | doub | 1.31Å | 1.40Å | |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.46Å | |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.53Å | 1.47Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | C15 | sing | 1.53Å | 1.49Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C15 | C16 | sing | 1.53Å | 1.49Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
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 |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 132.7° | 120.0° |
O1 | C1 | C2 | 113.9° | 120.0° |
O2 | C1 | C2 | 113.1° | 120.0° |
C1 | O2 | HO2 | 132.8° | 120.0° |
C1 | C2 | C3 | 120.2° | 109.5° |
C1 | C2 | H21 | 108.3° | 109.4° |
C1 | C2 | H22 | 108.3° | 109.6° |
C3 | C2 | H21 | 108.4° | 109.4° |
C3 | C2 | H22 | 108.4° | 109.5° |
C2 | C3 | C4 | 114.6° | 109.5° |
C2 | C3 | H31 | 110.3° | 109.4° |
C2 | C3 | H32 | 110.3° | 109.5° |
H21 | C2 | H22 | 101.6° | 109.5° |
C4 | C3 | H31 | 110.3° | 109.4° |
C4 | C3 | H32 | 110.4° | 109.5° |
C3 | C4 | C5 | 110.4° | 109.5° |
C3 | C4 | H41 | 111.9° | 109.4° |
C3 | C4 | H42 | 111.9° | 109.5° |
H31 | C3 | H32 | 100.0° | 109.4° |
C5 | C4 | H41 | 111.9° | 109.5° |
C5 | C4 | H42 | 111.9° | 109.5° |
C4 | C5 | C6 | 116.0° | 109.5° |
C4 | C5 | H51 | 109.8° | 109.5° |
C4 | C5 | H52 | 109.8° | 109.5° |
H41 | C4 | H42 | 98.5° | 109.4° |
C6 | C5 | H51 | 109.9° | 109.5° |
C6 | C5 | H52 | 109.9° | 109.5° |
C5 | C6 | C7 | 115.6° | 109.5° |
C5 | C6 | H61 | 109.9° | 109.5° |
C5 | C6 | H62 | 110.0° | 109.5° |
H51 | C5 | H52 | 100.4° | 109.4° |
C7 | C6 | H61 | 110.0° | 109.5° |
C7 | C6 | H62 | 110.0° | 109.4° |
C6 | C7 | C8 | 111.3° | 109.5° |
C6 | C7 | H71 | 111.5° | 109.5° |
C6 | C7 | H72 | 111.6° | 109.5° |
H61 | C6 | H62 | 100.2° | 109.5° |
C8 | C7 | H71 | 111.6° | 109.4° |
C8 | C7 | H72 | 111.6° | 109.4° |
C7 | C8 | C9 | 112.3° | 109.5° |
C7 | C8 | H81 | 111.2° | 109.5° |
C7 | C8 | H82 | 111.2° | 109.4° |
H71 | C7 | H72 | 98.8° | 109.5° |
C9 | C8 | H81 | 111.2° | 109.5° |
C9 | C8 | H82 | 111.1° | 109.5° |
C8 | C9 | C10 | 123.2° | 120.0° |
C8 | C9 | H9 | 121.4° | 120.0° |
H81 | C8 | H82 | 99.2° | 109.4° |
C10 | C9 | H9 | 115.4° | 120.0° |
C9 | C10 | C11 | 124.9° | 120.0° |
C9 | C10 | H10 | 115.4° | 120.0° |
C11 | C10 | H10 | 119.8° | 120.0° |
C10 | C11 | C12 | 119.6° | 109.5° |
C10 | C11 | H111 | 108.6° | 109.5° |
C10 | C11 | H112 | 108.6° | 109.5° |
C12 | C11 | H111 | 108.6° | 109.5° |
C12 | C11 | H112 | 108.6° | 109.5° |
C11 | C12 | C13 | 114.0° | 109.5° |
C11 | C12 | H121 | 110.6° | 109.5° |
C11 | C12 | H122 | 110.6° | 109.5° |
H111 | C11 | H112 | 101.5° | 109.4° |
C13 | C12 | H121 | 110.5° | 109.5° |
C13 | C12 | H122 | 110.5° | 109.5° |
C12 | C13 | C14 | 110.5° | 109.5° |
C12 | C13 | H131 | 111.8° | 109.4° |
C12 | C13 | H132 | 111.9° | 109.5° |
H121 | C12 | H122 | 99.7° | 109.4° |
C14 | C13 | H131 | 111.8° | 109.5° |
C14 | C13 | H132 | 111.8° | 109.4° |
C13 | C14 | C15 | 113.2° | 109.5° |
C13 | C14 | H141 | 110.9° | 109.5° |
C13 | C14 | H142 | 110.9° | 109.4° |
H131 | C13 | H132 | 98.6° | 109.4° |
C15 | C14 | H141 | 110.8° | 109.5° |
C15 | C14 | H142 | 110.8° | 109.5° |
C14 | C15 | C16 | 113.6° | 109.5° |
C14 | C15 | H151 | 110.7° | 109.5° |
C14 | C15 | H152 | 110.7° | 109.4° |
H141 | C14 | H142 | 99.5° | 109.4° |
C16 | C15 | H151 | 110.7° | 109.6° |
C16 | C15 | H152 | 110.7° | 109.4° |
C15 | C16 | C17 | 112.4° | 109.5° |
C15 | C16 | H161 | 111.1° | 109.5° |
C15 | C16 | H162 | 111.1° | 109.4° |
H151 | C15 | H152 | 99.5° | 109.5° |
C17 | C16 | H161 | 111.1° | 109.5° |
C17 | C16 | H162 | 111.1° | 109.4° |
C16 | C17 | C18 | 108.7° | 109.5° |
C16 | C17 | H171 | 112.5° | 109.5° |
C16 | C17 | H172 | 112.5° | 109.4° |
H161 | C16 | H162 | 99.3° | 109.4° |
C18 | C17 | H171 | 112.5° | 109.6° |
C18 | C17 | H172 | 112.5° | 109.4° |
C17 | C18 | H181 | 108.7° | 109.4° |
C17 | C18 | H182 | 112.4° | 109.4° |
C17 | C18 | H183 | 112.4° | 109.6° |
H171 | C17 | H172 | 97.9° | 109.5° |
H181 | C18 | H182 | 112.5° | 109.4° |
H181 | C18 | H183 | 112.5° | 109.5° |
H182 | C18 | H183 | 98.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 173.7° | 179.9° |
O1 | C1 | O2 | HO2 | 180.0° | 0.1° |
O1 | C1 | C2 | C3 | 16.1° | 0.1° |
O1 | C1 | C2 | H21 | 141.3° | 120.0° |
O1 | C1 | C2 | H22 | 109.2° | 120.0° |
O2 | C1 | C2 | C3 | 158.8° | 180.0° |
O2 | C1 | C2 | H21 | 33.6° | 60.1° |
O2 | C1 | C2 | H22 | 75.9° | 59.9° |
C2 | C1 | O2 | HO2 | 6.3° | 180.0° |
C1 | C2 | C3 | H21 | 125.2° | 119.9° |
C1 | C2 | C3 | H22 | 125.2° | 120.1° |
C1 | C2 | H21 | H22 | 113.9° | 120.1° |
C1 | C2 | C3 | C4 | 168.4° | 180.0° |
C1 | C2 | C3 | H31 | 43.2° | 60.1° |
C1 | C2 | C3 | H32 | 66.3° | 59.9° |
C3 | C2 | H21 | H22 | 114.1° | 120.0° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.2° | 120.1° |
C2 | C3 | H31 | H32 | 116.1° | 120.0° |
C2 | C3 | C4 | C5 | 179.8° | 180.0° |
C2 | C3 | C4 | H41 | 54.9° | 60.0° |
C2 | C3 | C4 | H42 | 54.5° | 59.8° |
H21 | C2 | C3 | C4 | 66.4° | 60.1° |
H21 | C2 | C3 | H31 | 168.4° | 180.0° |
H21 | C2 | C3 | H32 | 58.9° | 60.0° |
H22 | C2 | C3 | C4 | 43.2° | 59.9° |
H22 | C2 | C3 | H31 | 82.1° | 60.1° |
H22 | C2 | C3 | H32 | 168.5° | 180.0° |
C4 | C3 | H31 | H32 | 116.2° | 120.0° |
C3 | C4 | C5 | H41 | 125.3° | 119.9° |
C3 | C4 | C5 | H42 | 125.3° | 120.1° |
C3 | C4 | H41 | H42 | 117.7° | 119.9° |
C3 | C4 | C5 | C6 | 175.8° | 180.0° |
C3 | C4 | C5 | H51 | 50.5° | 60.0° |
C3 | C4 | C5 | H52 | 58.9° | 59.9° |
H31 | C3 | C4 | C5 | 54.6° | 60.0° |
H31 | C3 | C4 | H41 | 179.9° | 180.0° |
H31 | C3 | C4 | H42 | 70.7° | 60.1° |
H32 | C3 | C4 | C5 | 54.9° | 59.9° |
H32 | C3 | C4 | H41 | 70.4° | 60.0° |
H32 | C3 | C4 | H42 | 179.8° | 179.9° |
C5 | C4 | H41 | H42 | 117.8° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.1° |
C4 | C5 | H51 | H52 | 115.6° | 120.0° |
C4 | C5 | C6 | C7 | 48.5° | 180.0° |
C4 | C5 | C6 | H61 | 76.7° | 60.0° |
C4 | C5 | C6 | H62 | 173.8° | 60.0° |
H41 | C4 | C5 | C6 | 58.9° | 60.0° |
H41 | C4 | C5 | H51 | 175.8° | 179.9° |
H41 | C4 | C5 | H52 | 66.4° | 60.0° |
H42 | C4 | C5 | C6 | 50.5° | 59.9° |
H42 | C4 | C5 | H51 | 74.7° | 60.1° |
H42 | C4 | C5 | H52 | 175.8° | 180.0° |
C6 | C5 | H51 | H52 | 115.7° | 120.0° |
C5 | C6 | C7 | H61 | 125.2° | 120.0° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 115.8° | 120.0° |
C5 | C6 | C7 | C8 | 76.6° | 180.0° |
C5 | C6 | C7 | H71 | 48.6° | 60.0° |
C5 | C6 | C7 | H72 | 158.1° | 60.0° |
H51 | C5 | C6 | C7 | 173.8° | 60.0° |
H51 | C5 | C6 | H61 | 48.5° | 180.0° |
H51 | C5 | C6 | H62 | 60.9° | 60.0° |
H52 | C5 | C6 | C7 | 76.7° | 60.0° |
H52 | C5 | C6 | H61 | 158.0° | 60.1° |
H52 | C5 | C6 | H62 | 48.6° | 179.9° |
C7 | C6 | H61 | H62 | 115.8° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 120.0° |
C6 | C7 | H71 | H72 | 117.4° | 120.1° |
C6 | C7 | C8 | C9 | 179.8° | 180.0° |
C6 | C7 | C8 | H81 | 54.9° | 60.0° |
C6 | C7 | C8 | H82 | 54.6° | 59.9° |
H61 | C6 | C7 | C8 | 158.2° | 60.0° |
H61 | C6 | C7 | H71 | 76.6° | 180.0° |
H61 | C6 | C7 | H72 | 32.9° | 60.0° |
H62 | C6 | C7 | C8 | 48.6° | 60.0° |
H62 | C6 | C7 | H71 | 173.9° | 60.0° |
H62 | C6 | C7 | H72 | 76.7° | 180.0° |
C8 | C7 | H71 | H72 | 117.5° | 119.9° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H82 | 117.1° | 119.9° |
C7 | C8 | C9 | C10 | 166.0° | 127.0° |
C7 | C8 | C9 | H9 | 13.9° | 52.9° |
H71 | C7 | C8 | C9 | 54.6° | 60.0° |
H71 | C7 | C8 | H81 | 179.9° | 180.0° |
H71 | C7 | C8 | H82 | 70.6° | 60.1° |
H72 | C7 | C8 | C9 | 54.9° | 59.9° |
H72 | C7 | C8 | H81 | 70.4° | 60.1° |
H72 | C7 | C8 | H82 | 179.9° | 180.0° |
C9 | C8 | H81 | H82 | 117.0° | 120.0° |
C8 | C9 | C10 | H9 | 179.9° | 179.9° |
C8 | C9 | C10 | C11 | 5.1° | 7.0° |
C8 | C9 | C10 | H10 | 174.9° | 173.0° |
H81 | C8 | C9 | C10 | 68.7° | 113.0° |
H81 | C8 | C9 | H9 | 111.4° | 67.1° |
H82 | C8 | C9 | C10 | 40.8° | 7.0° |
H82 | C8 | C9 | H9 | 139.1° | 172.9° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 112.3° | 127.2° |
C9 | C10 | C11 | H111 | 122.4° | 7.2° |
C9 | C10 | C11 | H112 | 12.9° | 112.7° |
H9 | C9 | C10 | C11 | 175.0° | 173.1° |
H9 | C9 | C10 | H10 | 5.0° | 7.0° |
C10 | C11 | C12 | H111 | 125.3° | 120.0° |
C10 | C11 | C12 | H112 | 125.2° | 120.1° |
C10 | C11 | H111 | H112 | 114.2° | 120.0° |
C10 | C11 | C12 | C13 | 64.5° | 180.0° |
C10 | C11 | C12 | H121 | 60.7° | 60.0° |
C10 | C11 | C12 | H122 | 170.3° | 59.9° |
H10 | C10 | C11 | C12 | 67.6° | 52.9° |
H10 | C10 | C11 | H111 | 57.6° | 172.9° |
H10 | C10 | C11 | H112 | 167.1° | 67.2° |
C12 | C11 | H111 | H112 | 114.2° | 120.0° |
C11 | C12 | C13 | H121 | 125.3° | 120.0° |
C11 | C12 | C13 | H122 | 125.3° | 120.0° |
C11 | C12 | H121 | H122 | 116.4° | 119.9° |
C11 | C12 | C13 | C14 | 167.4° | 180.0° |
C11 | C12 | C13 | H131 | 67.3° | 60.0° |
C11 | C12 | C13 | H132 | 42.1° | 60.0° |
H111 | C11 | C12 | C13 | 170.2° | 60.0° |
H111 | C11 | C12 | H121 | 64.5° | 180.0° |
H111 | C11 | C12 | H122 | 45.0° | 60.1° |
H112 | C11 | C12 | C13 | 60.7° | 59.9° |
H112 | C11 | C12 | H121 | 174.0° | 60.1° |
H112 | C11 | C12 | H122 | 64.5° | 180.0° |
C13 | C12 | H121 | H122 | 116.3° | 120.0° |
C12 | C13 | C14 | H131 | 125.3° | 120.0° |
C12 | C13 | C14 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H132 | 117.8° | 120.0° |
C12 | C13 | C14 | C15 | 142.2° | 180.0° |
C12 | C13 | C14 | H141 | 92.5° | 60.0° |
C12 | C13 | C14 | H142 | 17.0° | 60.0° |
H121 | C12 | C13 | C14 | 42.1° | 60.0° |
H121 | C12 | C13 | H131 | 167.4° | 180.0° |
H121 | C12 | C13 | H132 | 83.1° | 60.0° |
H122 | C12 | C13 | C14 | 67.3° | 60.0° |
H122 | C12 | C13 | H131 | 57.9° | 60.0° |
H122 | C12 | C13 | H132 | 167.4° | NaN° |
C14 | C13 | H131 | H132 | 117.7° | 120.0° |
C13 | C14 | C15 | H141 | 125.3° | 120.0° |
C13 | C14 | C15 | H142 | 125.3° | 120.0° |
C13 | C14 | H141 | H142 | 116.8° | 119.9° |
C13 | C14 | C15 | C16 | 18.0° | 180.0° |
C13 | C14 | C15 | H151 | 107.3° | 59.9° |
C13 | C14 | C15 | H152 | 143.3° | 60.0° |
H131 | C13 | C14 | C15 | 16.9° | 60.0° |
H131 | C13 | C14 | H141 | 142.2° | 180.0° |
H131 | C13 | C14 | H142 | 108.3° | 60.0° |
H132 | C13 | C14 | C15 | 92.5° | 60.0° |
H132 | C13 | C14 | H141 | 32.8° | 60.1° |
H132 | C13 | C14 | H142 | 142.3° | 180.0° |
C15 | C14 | H141 | H142 | 116.6° | 120.0° |
C14 | C15 | C16 | H151 | 125.3° | 120.1° |
C14 | C15 | C16 | H152 | 125.3° | 119.9° |
C14 | C15 | H151 | H152 | 116.5° | 119.9° |
C14 | C15 | C16 | C17 | 156.9° | 180.0° |
C14 | C15 | C16 | H161 | 31.6° | 59.9° |
C14 | C15 | C16 | H162 | 77.9° | 60.1° |
H141 | C14 | C15 | C16 | 143.2° | 59.9° |
H141 | C14 | C15 | H151 | 17.9° | 180.0° |
H141 | C14 | C15 | H152 | 91.4° | 60.0° |
H142 | C14 | C15 | C16 | 107.4° | 60.0° |
H142 | C14 | C15 | H151 | 127.3° | 60.1° |
H142 | C14 | C15 | H152 | 18.0° | 180.0° |
C16 | C15 | H151 | H152 | 116.6° | 120.0° |
C15 | C16 | C17 | H161 | 125.3° | 120.1° |
C15 | C16 | C17 | H162 | 125.2° | 119.9° |
C15 | C16 | H161 | H162 | 117.0° | 120.0° |
C15 | C16 | C17 | C18 | 150.8° | 180.0° |
C15 | C16 | C17 | H171 | 84.0° | 59.9° |
C15 | C16 | C17 | H172 | 25.5° | 60.1° |
H151 | C15 | C16 | C17 | 77.8° | 59.9° |
H151 | C15 | C16 | H161 | 156.9° | 180.0° |
H151 | C15 | C16 | H162 | 47.4° | 60.0° |
H152 | C15 | C16 | C17 | 31.5° | 60.1° |
H152 | C15 | C16 | H161 | 93.7° | 60.0° |
H152 | C15 | C16 | H162 | 156.8° | 180.0° |
C17 | C16 | H161 | H162 | 117.0° | 119.9° |
C16 | C17 | C18 | H171 | 125.3° | 120.1° |
C16 | C17 | C18 | H172 | 125.3° | 119.9° |
C16 | C17 | H171 | H172 | 118.4° | 119.9° |
C16 | C17 | C18 | H181 | 180.0° | 180.0° |
C16 | C17 | C18 | H182 | 54.8° | 60.1° |
C16 | C17 | C18 | H183 | 54.7° | 59.9° |
H161 | C16 | C17 | C18 | 25.5° | 59.9° |
H161 | C16 | C17 | H171 | 150.8° | 180.0° |
H161 | C16 | C17 | H172 | 99.8° | 60.0° |
H162 | C16 | C17 | C18 | 84.0° | 60.1° |
H162 | C16 | C17 | H171 | 41.3° | 60.0° |
H162 | C16 | C17 | H172 | 150.7° | 180.0° |
C18 | C17 | H171 | H172 | 118.4° | 120.0° |
C17 | C18 | H181 | H182 | 125.2° | 119.9° |
C17 | C18 | H181 | H183 | 125.2° | 120.1° |
C17 | C18 | H182 | H183 | 118.4° | 120.1° |
H171 | C17 | C18 | H181 | 54.7° | 59.9° |
H171 | C17 | C18 | H182 | 180.0° | 60.0° |
H171 | C17 | C18 | H183 | 70.5° | 180.0° |
H172 | C17 | C18 | H181 | 54.7° | 60.1° |
H172 | C17 | C18 | H182 | 70.5° | 180.0° |
H172 | C17 | C18 | H183 | 180.0° | 60.0° |
H181 | C18 | H182 | H183 | 118.5° | 120.0° |