VCA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C1 | sing | 1.34Å | 1.25Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C1 | O1 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | C11 | sing | 1.51Å | 1.54Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | C12 | doub | 1.31Å | 1.53Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | C14 | sing | 1.53Å | 1.35Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | C18 | sing | 1.53Å | 1.51Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O2 | HO2 | 109.5° | 117.0° |
O2 | C1 | O1 | 123.1° | 120.0° |
O2 | C1 | C2 | 118.0° | 120.0° |
O1 | C1 | C2 | 118.8° | 120.0° |
C1 | C2 | C3 | 112.7° | 109.5° |
C1 | C2 | H21 | 108.7° | 109.5° |
C1 | C2 | H22 | 108.7° | 109.4° |
C3 | C2 | H21 | 108.7° | 109.5° |
C3 | C2 | H22 | 108.6° | 109.5° |
C2 | C3 | C4 | 114.8° | 109.5° |
C2 | C3 | H31 | 108.1° | 109.5° |
C2 | C3 | H32 | 108.1° | 109.5° |
H21 | C2 | H22 | 109.5° | 109.5° |
C4 | C3 | H31 | 108.1° | 109.5° |
C4 | C3 | H32 | 108.1° | 109.5° |
C3 | C4 | C5 | 112.4° | 109.5° |
C3 | C4 | H41 | 108.7° | 109.5° |
C3 | C4 | H42 | 108.7° | 109.4° |
H31 | C3 | H32 | 109.4° | 109.5° |
C5 | C4 | H41 | 108.7° | 109.5° |
C5 | C4 | H42 | 108.7° | 109.5° |
C4 | C5 | C6 | 113.1° | 109.5° |
C4 | C5 | H51 | 108.6° | 109.5° |
C4 | C5 | H52 | 108.5° | 109.5° |
H41 | C4 | H42 | 109.4° | 109.5° |
C6 | C5 | H51 | 108.6° | 109.5° |
C6 | C5 | H52 | 108.6° | 109.5° |
C5 | C6 | C7 | 110.6° | 109.5° |
C5 | C6 | H61 | 109.2° | 109.5° |
C5 | C6 | H62 | 109.2° | 109.4° |
H51 | C5 | H52 | 109.5° | 109.5° |
C7 | C6 | H61 | 109.2° | 109.5° |
C7 | C6 | H62 | 109.2° | 109.5° |
C6 | C7 | C8 | 111.6° | 109.5° |
C6 | C7 | H71 | 108.9° | 109.5° |
C6 | C7 | H72 | 108.9° | 109.5° |
H61 | C6 | H62 | 109.5° | 109.5° |
C8 | C7 | H71 | 108.9° | 109.5° |
C8 | C7 | H72 | 108.9° | 109.5° |
C7 | C8 | C9 | 112.3° | 109.5° |
C7 | C8 | H81 | 108.8° | 109.4° |
C7 | C8 | H82 | 108.8° | 109.4° |
H71 | C7 | H72 | 109.5° | 109.5° |
C9 | C8 | H81 | 108.7° | 109.5° |
C9 | C8 | H82 | 108.8° | 109.5° |
C8 | C9 | C10 | 110.2° | 109.5° |
C8 | C9 | H91 | 109.3° | 109.5° |
C8 | C9 | H92 | 109.3° | 109.5° |
H81 | C8 | H82 | 109.5° | 109.5° |
C10 | C9 | H91 | 109.3° | 109.5° |
C10 | C9 | H92 | 109.3° | 109.5° |
C9 | C10 | C11 | 115.2° | 109.5° |
C9 | C10 | H101 | 108.0° | 109.5° |
C9 | C10 | H102 | 108.0° | 109.4° |
H91 | C9 | H92 | 109.5° | 109.5° |
C11 | C10 | H101 | 108.0° | 109.4° |
C11 | C10 | H102 | 108.0° | 109.5° |
C10 | C11 | C12 | 115.2° | 120.0° |
C10 | C11 | H11 | 122.4° | 120.0° |
H101 | C10 | H102 | 109.5° | 109.5° |
C12 | C11 | H11 | 122.4° | 120.0° |
C11 | C12 | C13 | 116.9° | 120.0° |
C11 | C12 | H12 | 121.5° | 120.0° |
C13 | C12 | H12 | 121.6° | 120.0° |
C12 | C13 | C14 | 122.7° | 109.5° |
C12 | C13 | H131 | 106.1° | 109.4° |
C12 | C13 | H132 | 106.1° | 109.4° |
C14 | C13 | H131 | 106.1° | 109.5° |
C14 | C13 | H132 | 106.1° | 109.5° |
C13 | C14 | C15 | 120.5° | 109.4° |
C13 | C14 | H141 | 106.6° | 109.5° |
C13 | C14 | H142 | 106.6° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
C15 | C14 | H141 | 106.6° | 109.4° |
C15 | C14 | H142 | 106.6° | 109.4° |
C14 | C15 | C16 | 113.8° | 109.5° |
C14 | C15 | H151 | 108.4° | 109.5° |
C14 | C15 | H152 | 108.4° | 109.5° |
H141 | C14 | H142 | 109.4° | 109.5° |
C16 | C15 | H151 | 108.4° | 109.4° |
C16 | C15 | H152 | 108.4° | 109.4° |
C15 | C16 | C17 | 111.1° | 109.4° |
C15 | C16 | H161 | 109.1° | 109.5° |
C15 | C16 | H162 | 109.1° | 109.4° |
H151 | C15 | H152 | 109.5° | 109.5° |
C17 | C16 | H161 | 109.1° | 109.5° |
C17 | C16 | H162 | 109.1° | 109.5° |
C16 | C17 | C18 | 113.1° | 109.4° |
C16 | C17 | H171 | 108.6° | 109.5° |
C16 | C17 | H172 | 108.6° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
C18 | C17 | H171 | 108.5° | 109.4° |
C18 | C17 | H172 | 108.5° | 109.4° |
C17 | C18 | H181 | 109.5° | 109.5° |
C17 | C18 | H182 | 109.4° | 109.4° |
C17 | C18 | H183 | 109.4° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H181 | C18 | H182 | 109.4° | 109.5° |
H181 | C18 | H183 | 109.5° | 109.5° |
H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C1 | O1 | C2 | 179.7° | 180.0° |
O2 | C1 | C2 | C3 | 120.9° | 180.0° |
O2 | C1 | C2 | H21 | 118.6° | 60.0° |
O2 | C1 | C2 | H22 | 0.4° | 60.0° |
HO2 | O2 | C1 | O1 | 0.0° | 0.0° |
HO2 | O2 | C1 | C2 | 179.8° | 180.0° |
O1 | C1 | C2 | C3 | 59.3° | 0.0° |
O1 | C1 | C2 | H21 | 61.1° | 120.0° |
O1 | C1 | C2 | H22 | 179.8° | 120.0° |
C1 | C2 | C3 | H21 | 120.5° | 120.0° |
C1 | C2 | C3 | H22 | 120.5° | 120.0° |
C1 | C2 | H21 | H22 | 118.5° | 120.0° |
C1 | C2 | C3 | C4 | 51.8° | 180.0° |
C1 | C2 | C3 | H31 | 69.0° | 60.0° |
C1 | C2 | C3 | H32 | 172.6° | 60.0° |
C3 | C2 | H21 | H22 | 118.5° | 120.0° |
C2 | C3 | C4 | H31 | 120.8° | 120.0° |
C2 | C3 | C4 | H32 | 120.8° | 120.0° |
C2 | C3 | H31 | H32 | 117.6° | 120.0° |
C2 | C3 | C4 | C5 | 148.0° | 180.0° |
C2 | C3 | C4 | H41 | 27.5° | 60.0° |
C2 | C3 | C4 | H42 | 91.6° | 60.0° |
H21 | C2 | C3 | C4 | 172.3° | 60.0° |
H21 | C2 | C3 | H31 | 51.5° | 180.0° |
H21 | C2 | C3 | H32 | 66.9° | 60.0° |
H22 | C2 | C3 | C4 | 68.7° | 60.1° |
H22 | C2 | C3 | H31 | 170.5° | 60.0° |
H22 | C2 | C3 | H32 | 52.1° | 180.0° |
C4 | C3 | H31 | H32 | 117.6° | 120.0° |
C3 | C4 | C5 | H41 | 120.5° | 120.0° |
C3 | C4 | C5 | H42 | 120.5° | 119.9° |
C3 | C4 | H41 | H42 | 118.7° | 119.9° |
C3 | C4 | C5 | C6 | 127.2° | 180.0° |
C3 | C4 | C5 | H51 | 6.7° | 60.0° |
C3 | C4 | C5 | H52 | 112.2° | 60.0° |
H31 | C3 | C4 | C5 | 91.3° | 60.0° |
H31 | C3 | C4 | H41 | 148.3° | 180.0° |
H31 | C3 | C4 | H42 | 29.2° | 60.0° |
H32 | C3 | C4 | C5 | 27.2° | 60.0° |
H32 | C3 | C4 | H41 | 93.3° | 60.0° |
H32 | C3 | C4 | H42 | 147.6° | 180.0° |
C5 | C4 | H41 | H42 | 118.6° | 120.1° |
C4 | C5 | C6 | H51 | 120.5° | 120.0° |
C4 | C5 | C6 | H52 | 120.5° | 120.0° |
C4 | C5 | H51 | H52 | 118.3° | 120.0° |
C4 | C5 | C6 | C7 | 163.6° | 180.0° |
C4 | C5 | C6 | H61 | 43.4° | 60.0° |
C4 | C5 | C6 | H62 | 76.3° | 60.0° |
H41 | C4 | C5 | C6 | 112.3° | 60.0° |
H41 | C4 | C5 | H51 | 127.2° | 180.0° |
H41 | C4 | C5 | H52 | 8.3° | 60.0° |
H42 | C4 | C5 | C6 | 6.8° | 60.0° |
H42 | C4 | C5 | H51 | 113.8° | 60.0° |
H42 | C4 | C5 | H52 | 127.3° | 180.0° |
C6 | C5 | H51 | H52 | 118.4° | 120.0° |
C5 | C6 | C7 | H61 | 120.2° | 120.0° |
C5 | C6 | C7 | H62 | 120.2° | 120.0° |
C5 | C6 | H61 | H62 | 119.5° | 120.0° |
C5 | C6 | C7 | C8 | 175.7° | 180.0° |
C5 | C6 | C7 | H71 | 64.0° | 60.0° |
C5 | C6 | C7 | H72 | 55.3° | 60.0° |
H51 | C5 | C6 | C7 | 75.9° | 60.0° |
H51 | C5 | C6 | H61 | 163.9° | 180.0° |
H51 | C5 | C6 | H62 | 44.3° | 60.0° |
H52 | C5 | C6 | C7 | 43.1° | 60.0° |
H52 | C5 | C6 | H61 | 77.1° | 60.0° |
H52 | C5 | C6 | H62 | 163.2° | 180.0° |
C7 | C6 | H61 | H62 | 119.5° | 120.0° |
C6 | C7 | C8 | H71 | 120.3° | 120.0° |
C6 | C7 | C8 | H72 | 120.3° | 120.0° |
C6 | C7 | H71 | H72 | 119.0° | 120.0° |
C6 | C7 | C8 | C9 | 164.3° | 180.0° |
C6 | C7 | C8 | H81 | 43.9° | 60.0° |
C6 | C7 | C8 | H82 | 75.2° | 60.0° |
H61 | C6 | C7 | C8 | 55.5° | 60.0° |
H61 | C6 | C7 | H71 | 175.8° | 180.0° |
H61 | C6 | C7 | H72 | 64.8° | 60.0° |
H62 | C6 | C7 | C8 | 64.2° | 60.0° |
H62 | C6 | C7 | H71 | 56.2° | 60.0° |
H62 | C6 | C7 | H72 | 175.5° | 180.0° |
C8 | C7 | H71 | H72 | 119.0° | 120.0° |
C7 | C8 | C9 | H81 | 120.4° | 120.0° |
C7 | C8 | C9 | H82 | 120.5° | 120.0° |
C7 | C8 | H81 | H82 | 118.7° | 119.9° |
C7 | C8 | C9 | C10 | 153.8° | NaN° |
C7 | C8 | C9 | H91 | 33.7° | 60.0° |
C7 | C8 | C9 | H92 | 86.1° | 60.0° |
H71 | C7 | C8 | C9 | 75.3° | 60.0° |
H71 | C7 | C8 | H81 | 164.3° | 180.0° |
H71 | C7 | C8 | H82 | 45.1° | 60.0° |
H72 | C7 | C8 | C9 | 44.0° | 60.0° |
H72 | C7 | C8 | H81 | 76.4° | 60.0° |
H72 | C7 | C8 | H82 | 164.5° | 180.0° |
C9 | C8 | H81 | H82 | 118.7° | 120.1° |
C8 | C9 | C10 | H91 | 120.1° | 120.0° |
C8 | C9 | C10 | H92 | 120.1° | 120.0° |
C8 | C9 | H91 | H92 | 119.7° | 120.0° |
C8 | C9 | C10 | C11 | 155.3° | 180.0° |
C8 | C9 | C10 | H101 | 34.5° | 60.0° |
C8 | C9 | C10 | H102 | 83.8° | 60.0° |
H81 | C8 | C9 | C10 | 85.8° | 60.0° |
H81 | C8 | C9 | H91 | 154.1° | 180.0° |
H81 | C8 | C9 | H92 | 34.3° | 60.0° |
H82 | C8 | C9 | C10 | 33.3° | 60.0° |
H82 | C8 | C9 | H91 | 86.8° | 60.0° |
H82 | C8 | C9 | H92 | 153.4° | 180.0° |
C10 | C9 | H91 | H92 | 119.6° | 120.0° |
C9 | C10 | C11 | H101 | 120.8° | 119.9° |
C9 | C10 | C11 | H102 | 120.8° | 120.0° |
C9 | C10 | H101 | H102 | 117.4° | 120.0° |
C9 | C10 | C11 | C12 | 80.9° | 127.6° |
C9 | C10 | C11 | H11 | 99.1° | 52.4° |
H91 | C9 | C10 | C11 | 84.5° | 60.0° |
H91 | C9 | C10 | H101 | 154.6° | 180.0° |
H91 | C9 | C10 | H102 | 36.3° | 60.0° |
H92 | C9 | C10 | C11 | 35.2° | 60.0° |
H92 | C9 | C10 | H101 | 85.6° | 60.0° |
H92 | C9 | C10 | H102 | 156.1° | 180.0° |
C11 | C10 | H101 | H102 | 117.4° | 120.1° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 57.8° | 7.5° |
C10 | C11 | C12 | H12 | 122.2° | 172.6° |
H101 | C10 | C11 | C12 | 158.3° | 7.7° |
H101 | C10 | C11 | H11 | 21.7° | 172.4° |
H102 | C10 | C11 | C12 | 39.9° | 112.4° |
H102 | C10 | C11 | H11 | 140.1° | 67.6° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 135.5° | 126.3° |
C11 | C12 | C13 | H131 | 102.7° | 113.7° |
C11 | C12 | C13 | H132 | 13.6° | 6.3° |
H11 | C11 | C12 | C13 | 122.2° | 172.4° |
H11 | C11 | C12 | H12 | 57.8° | 7.5° |
C12 | C13 | C14 | H131 | 121.8° | 120.0° |
C12 | C13 | C14 | H132 | 121.8° | 119.9° |
C12 | C13 | H131 | H132 | 114.0° | 119.9° |
C12 | C13 | C14 | C15 | 2.8° | 180.0° |
C12 | C13 | C14 | H141 | 118.7° | 60.0° |
C12 | C13 | C14 | H142 | 124.4° | 60.1° |
H12 | C12 | C13 | C14 | 44.6° | 53.6° |
H12 | C12 | C13 | H131 | 77.3° | 66.4° |
H12 | C12 | C13 | H132 | 166.4° | 173.6° |
C14 | C13 | H131 | H132 | 114.0° | 120.1° |
C13 | C14 | C15 | H141 | 121.6° | 120.0° |
C13 | C14 | C15 | H142 | 121.6° | 120.0° |
C13 | C14 | H141 | H142 | 115.0° | 120.1° |
C13 | C14 | C15 | C16 | 168.8° | 180.0° |
C13 | C14 | C15 | H151 | 70.6° | 60.0° |
C13 | C14 | C15 | H152 | 48.1° | 60.0° |
H131 | C13 | C14 | C15 | 124.7° | 60.0° |
H131 | C13 | C14 | H141 | 3.1° | 180.0° |
H131 | C13 | C14 | H142 | 113.8° | 59.9° |
H132 | C13 | C14 | C15 | 119.0° | 60.1° |
H132 | C13 | C14 | H141 | 119.4° | 59.9° |
H132 | C13 | C14 | H142 | 2.6° | 180.0° |
C15 | C14 | H141 | H142 | 115.0° | 119.9° |
C14 | C15 | C16 | H151 | 120.6° | 120.0° |
C14 | C15 | C16 | H152 | 120.7° | 120.0° |
C14 | C15 | H151 | H152 | 118.1° | 120.0° |
C14 | C15 | C16 | C17 | 167.3° | 180.0° |
C14 | C15 | C16 | H161 | 47.1° | 60.0° |
C14 | C15 | C16 | H162 | 72.4° | 60.0° |
H141 | C14 | C15 | C16 | 47.2° | 60.0° |
H141 | C14 | C15 | H151 | 167.8° | 180.0° |
H141 | C14 | C15 | H152 | 73.4° | 60.0° |
H142 | C14 | C15 | C16 | 69.6° | 60.0° |
H142 | C14 | C15 | H151 | 51.0° | 60.0° |
H142 | C14 | C15 | H152 | 169.7° | 180.0° |
C16 | C15 | H151 | H152 | 118.0° | 119.9° |
C15 | C16 | C17 | H161 | 120.2° | 120.0° |
C15 | C16 | C17 | H162 | 120.3° | 120.0° |
C15 | C16 | H161 | H162 | 119.3° | 120.0° |
C15 | C16 | C17 | C18 | 124.1° | NaN° |
C15 | C16 | C17 | H171 | 3.6° | 60.0° |
C15 | C16 | C17 | H172 | 115.3° | 60.0° |
H151 | C15 | C16 | C17 | 72.1° | 60.0° |
H151 | C15 | C16 | H161 | 167.7° | 179.9° |
H151 | C15 | C16 | H162 | 48.2° | 60.0° |
H152 | C15 | C16 | C17 | 46.6° | 60.0° |
H152 | C15 | C16 | H161 | 73.6° | 60.0° |
H152 | C15 | C16 | H162 | 166.9° | NaN° |
C17 | C16 | H161 | H162 | 119.3° | 120.1° |
C16 | C17 | C18 | H171 | 120.6° | 120.0° |
C16 | C17 | C18 | H172 | 120.6° | 120.0° |
C16 | C17 | H171 | H172 | 118.3° | 120.1° |
C16 | C17 | C18 | H181 | 180.0° | 60.0° |
C16 | C17 | C18 | H182 | 60.0° | 60.0° |
C16 | C17 | C18 | H183 | 60.0° | 180.0° |
H161 | C16 | C17 | C18 | 115.6° | 60.0° |
H161 | C16 | C17 | H171 | 123.8° | 180.0° |
H161 | C16 | C17 | H172 | 4.9° | 59.9° |
H162 | C16 | C17 | C18 | 3.9° | 60.0° |
H162 | C16 | C17 | H171 | 116.7° | 59.9° |
H162 | C16 | C17 | H172 | 124.4° | 180.0° |
C18 | C17 | H171 | H172 | 118.3° | 119.9° |
C17 | C18 | H181 | H182 | 120.0° | 120.0° |
C17 | C18 | H181 | H183 | 120.0° | 120.0° |
C17 | C18 | H182 | H183 | 120.0° | 120.0° |
H171 | C17 | C18 | H181 | 59.4° | 180.0° |
H171 | C17 | C18 | H182 | 179.4° | 60.0° |
H171 | C17 | C18 | H183 | 60.6° | 60.0° |
H172 | C17 | C18 | H181 | 59.4° | 60.0° |
H172 | C17 | C18 | H182 | 60.5° | 180.0° |
H172 | C17 | C18 | H183 | 179.5° | 60.0° |
H181 | C18 | H182 | H183 | 120.0° | 120.0° |