MVB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C9 | sing | 1.43Å | 1.42Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | O2 | doub | 1.21Å | 1.23Å | |
C1 | O3 | sing | 1.35Å | 1.43Å | |
C1 | C10 | sing | 1.51Å | 1.56Å | |
O3 | C7 | sing | 1.46Å | 1.48Å | |
O5 | C20 | sing | 1.43Å | 1.46Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C7 | C12 | sing | 1.53Å | 1.57Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.53Å | 1.56Å | |
C9 | H9 | sing | 1.09Å | 1.12Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C11 | C15 | sing | 1.53Å | 1.56Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C11 | H113 | sing | 1.09Å | 1.12Å | |
C12 | C13 | sing | 1.53Å | 1.58Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | C14 | sing | 1.53Å | 1.57Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | C15 | sing | 1.53Å | 1.59Å | |
C14 | C19 | sing | 1.53Å | 1.62Å | |
C14 | H14 | sing | 1.09Å | 1.11Å | |
C15 | C16 | sing | 1.50Å | 1.56Å | |
C15 | H15 | sing | 1.09Å | 1.11Å | |
C16 | C17 | doub | 1.32Å | 1.37Å | |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | C18 | sing | 1.48Å | 1.38Å | |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C18 | C19 | sing | 1.50Å | 1.61Å | |
C18 | C23 | doub | 1.32Å | 1.37Å | |
C19 | C20 | sing | 1.51Å | 1.59Å | |
C19 | H19 | sing | 1.09Å | 1.12Å | |
C20 | C21 | sing | 1.53Å | 1.58Å | |
C20 | H20 | sing | 1.09Å | 1.12Å | |
C21 | C22 | sing | 1.54Å | 1.58Å | |
C21 | H211 | sing | 1.09Å | 1.11Å | |
C21 | H212 | sing | 1.09Å | 1.12Å | |
C22 | C23 | sing | 1.51Å | 1.55Å | |
C22 | H221 | sing | 1.09Å | 1.11Å | |
C22 | H222 | sing | 1.09Å | 1.12Å | |
C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | O1 | HO1 | 107.8° | 106.8° |
O1 | C9 | C8 | 107.8° | 109.5° |
O1 | C9 | C10 | 109.5° | 109.6° |
O1 | C9 | H9 | 110.9° | 109.5° |
O2 | C1 | O3 | 123.8° | 121.1° |
O2 | C1 | C10 | 120.7° | 121.2° |
O3 | C1 | C10 | 115.5° | 117.7° |
C1 | O3 | C7 | 122.0° | 117.9° |
C1 | C10 | C9 | 115.1° | 108.4° |
C1 | C10 | H101 | 110.1° | 109.7° |
C1 | C10 | H102 | 110.2° | 109.7° |
O3 | C7 | C8 | 110.2° | 109.0° |
O3 | C7 | C12 | 109.3° | 109.6° |
O3 | C7 | H7 | 110.2° | 109.5° |
C20 | O5 | HO5 | 110.1° | 106.8° |
O5 | C20 | C19 | 110.1° | 108.9° |
O5 | C20 | C21 | 111.1° | 109.0° |
O5 | C20 | H20 | 107.8° | 108.9° |
C8 | C7 | C12 | 112.3° | 109.6° |
C8 | C7 | H7 | 106.9° | 109.6° |
C7 | C8 | C9 | 109.5° | 109.4° |
C7 | C8 | H81 | 112.2° | 109.5° |
C7 | C8 | H82 | 112.2° | 109.5° |
C12 | C7 | H7 | 107.9° | 109.6° |
C7 | C12 | C13 | 118.1° | 109.5° |
C7 | C12 | H121 | 109.1° | 109.4° |
C7 | C12 | H122 | 109.1° | 109.4° |
C9 | C8 | H81 | 112.2° | 109.4° |
C9 | C8 | H82 | 112.2° | 109.5° |
C8 | C9 | C10 | 110.5° | 109.1° |
C8 | C9 | H9 | 109.9° | 109.5° |
H81 | C8 | H82 | 98.3° | 109.5° |
C10 | C9 | H9 | 108.3° | 109.5° |
C9 | C10 | H101 | 110.2° | 109.7° |
C9 | C10 | H102 | 110.2° | 109.7° |
H101 | C10 | H102 | 100.1° | 109.7° |
C15 | C11 | H111 | 109.9° | 109.5° |
C15 | C11 | H112 | 115.9° | 109.5° |
C15 | C11 | H113 | 109.9° | 109.4° |
C11 | C15 | C14 | 115.9° | 109.0° |
C11 | C15 | C16 | 106.6° | 109.1° |
C11 | C15 | H15 | 107.3° | 109.0° |
H111 | C11 | H112 | 109.9° | 109.5° |
H111 | C11 | H113 | 100.3° | 109.4° |
H112 | C11 | H113 | 109.9° | 109.5° |
C13 | C12 | H121 | 109.1° | 109.5° |
C13 | C12 | H122 | 109.1° | 109.5° |
C12 | C13 | C14 | 115.3° | 109.5° |
C12 | C13 | H131 | 110.1° | 109.5° |
C12 | C13 | H132 | 110.1° | 109.5° |
H121 | C12 | H122 | 101.0° | 109.5° |
C14 | C13 | H131 | 110.1° | 109.4° |
C14 | C13 | H132 | 110.1° | 109.5° |
C13 | C14 | C15 | 113.2° | 109.7° |
C13 | C14 | C19 | 115.9° | 109.6° |
C13 | C14 | H14 | 101.5° | 109.6° |
H131 | C13 | H132 | 100.1° | 109.5° |
C15 | C14 | C19 | 107.8° | 108.7° |
C15 | C14 | H14 | 110.6° | 109.6° |
C14 | C15 | C16 | 109.9° | 111.7° |
C14 | C15 | H15 | 103.8° | 109.0° |
C19 | C14 | H14 | 107.5° | 109.6° |
C14 | C19 | C18 | 110.6° | 108.1° |
C14 | C19 | C20 | 114.1° | 112.2° |
C14 | C19 | H19 | 106.0° | 107.2° |
C16 | C15 | H15 | 113.6° | 109.0° |
C15 | C16 | C17 | 124.0° | 124.2° |
C15 | C16 | H16 | 124.7° | 117.9° |
C17 | C16 | H16 | 111.3° | 117.9° |
C16 | C17 | C18 | 122.4° | 119.7° |
C16 | C17 | H17 | 118.6° | 120.2° |
C18 | C17 | H17 | 119.0° | 120.2° |
C17 | C18 | C19 | 120.3° | 116.8° |
C17 | C18 | C23 | 118.9° | 119.4° |
C19 | C18 | C23 | 120.8° | 123.8° |
C18 | C19 | C20 | 111.3° | 114.7° |
C18 | C19 | H19 | 109.2° | 106.9° |
C18 | C23 | C22 | 124.1° | 120.9° |
C18 | C23 | H23 | 111.5° | 119.6° |
C20 | C19 | H19 | 105.2° | 107.3° |
C19 | C20 | C21 | 109.3° | 112.0° |
C19 | C20 | H20 | 109.7° | 109.0° |
C21 | C20 | H20 | 108.7° | 109.0° |
C20 | C21 | C22 | 112.6° | 108.3° |
C20 | C21 | H211 | 111.1° | 109.7° |
C20 | C21 | H212 | 111.1° | 109.6° |
C22 | C21 | H211 | 111.0° | 109.7° |
C22 | C21 | H212 | 111.1° | 109.7° |
C21 | C22 | C23 | 115.1° | 107.6° |
C21 | C22 | H221 | 110.1° | 109.8° |
C21 | C22 | H222 | 110.1° | 109.8° |
H211 | C21 | H212 | 99.3° | 109.7° |
C23 | C22 | H221 | 110.2° | 109.9° |
C23 | C22 | H222 | 110.2° | 109.8° |
C22 | C23 | H23 | 124.4° | 119.5° |
H221 | C22 | H222 | 100.1° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C9 | C10 | C1 | 137.5° | 173.7° |
O1 | C9 | C8 | C7 | 179.9° | 179.0° |
O1 | C9 | C8 | C10 | 119.6° | 120.0° |
O1 | C9 | C8 | H9 | 121.0° | 120.1° |
O1 | C9 | C8 | H81 | 54.9° | 59.0° |
O1 | C9 | C8 | H82 | 54.7° | 61.0° |
O1 | C9 | C10 | H9 | 121.0° | 120.2° |
O1 | C9 | C10 | H101 | 97.2° | 66.5° |
O1 | C9 | C10 | H102 | 12.3° | 53.9° |
HO1 | O1 | C9 | C8 | 180.0° | 180.0° |
HO1 | O1 | C9 | C10 | 59.8° | 60.3° |
HO1 | O1 | C9 | H9 | 59.6° | 59.9° |
O2 | C1 | O3 | C10 | 179.1° | 179.9° |
O2 | C1 | O3 | C7 | 146.6° | 132.3° |
O2 | C1 | C10 | C9 | 152.3° | 132.2° |
O2 | C1 | C10 | H101 | 82.5° | 12.4° |
O2 | C1 | C10 | H102 | 27.0° | 108.1° |
C1 | O3 | C7 | C8 | 9.2° | 50.3° |
C1 | O3 | C7 | C12 | 133.1° | 170.2° |
C1 | O3 | C7 | H7 | 108.5° | 69.6° |
O3 | C1 | C10 | C9 | 26.9° | 47.8° |
O3 | C1 | C10 | H101 | 98.4° | 167.5° |
O3 | C1 | C10 | H102 | 152.1° | 72.0° |
C10 | C1 | O3 | C7 | 32.5° | 47.6° |
C1 | C10 | C9 | C8 | 19.0° | 53.8° |
C1 | C10 | C9 | H101 | 125.3° | 119.8° |
C1 | C10 | C9 | H102 | 125.3° | 119.8° |
C1 | C10 | C9 | H9 | 101.4° | 66.1° |
C1 | C10 | H101 | H102 | 116.0° | 120.6° |
O3 | C7 | C8 | C12 | 122.1° | 119.9° |
O3 | C7 | C8 | H7 | 119.7° | 119.8° |
O3 | C7 | C12 | H7 | 119.8° | 120.2° |
O3 | C7 | C8 | C9 | 56.7° | 56.4° |
O3 | C7 | C8 | H81 | 68.6° | 176.4° |
O3 | C7 | C8 | H82 | 178.1° | 63.6° |
O3 | C7 | C12 | C13 | 171.6° | 65.2° |
O3 | C7 | C12 | H121 | 63.1° | 174.8° |
O3 | C7 | C12 | H122 | 46.4° | 54.8° |
O5 | C20 | C19 | C14 | 56.0° | 19.8° |
O5 | C20 | C19 | C18 | 70.0° | 143.7° |
O5 | C20 | C19 | C21 | 122.4° | 120.6° |
O5 | C20 | C19 | H20 | 118.5° | 118.7° |
O5 | C20 | C19 | H19 | 171.8° | 97.7° |
O5 | C20 | C21 | H20 | 118.5° | 118.7° |
O5 | C20 | C21 | C22 | 64.0° | 178.8° |
O5 | C20 | C21 | H211 | 61.2° | 59.1° |
O5 | C20 | C21 | H212 | 170.7° | 61.5° |
HO5 | O5 | C20 | C19 | 180.0° | 177.5° |
HO5 | O5 | C20 | C21 | 58.7° | 60.0° |
HO5 | O5 | C20 | H20 | 60.3° | 58.8° |
C8 | C7 | C12 | H7 | 117.6° | 120.3° |
C7 | C8 | C9 | H81 | 125.2° | 120.0° |
C7 | C8 | C9 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H82 | 118.1° | 120.1° |
C7 | C8 | C9 | C10 | 60.5° | 61.0° |
C7 | C8 | C9 | H9 | 58.9° | 58.9° |
C8 | C7 | C12 | C13 | 65.7° | 175.2° |
C8 | C7 | C12 | H121 | 59.5° | 55.2° |
C8 | C7 | C12 | H122 | 169.0° | 64.8° |
C12 | C7 | C8 | C9 | 178.8° | 176.3° |
C12 | C7 | C8 | H81 | 53.5° | 63.7° |
C12 | C7 | C8 | H82 | 56.0° | 56.3° |
C7 | C12 | C13 | H121 | 125.3° | 120.0° |
C7 | C12 | C13 | H122 | 125.2° | 120.0° |
C7 | C12 | H121 | H122 | 114.8° | 120.0° |
C7 | C12 | C13 | C14 | 57.0° | 180.0° |
C7 | C12 | C13 | H131 | 177.7° | 60.0° |
C7 | C12 | C13 | H132 | 68.2° | 60.0° |
H7 | C7 | C8 | C9 | 63.0° | 63.4° |
H7 | C7 | C8 | H81 | 171.7° | 56.6° |
H7 | C7 | C8 | H82 | 62.2° | 176.6° |
H7 | C7 | C12 | C13 | 51.8° | 55.0° |
H7 | C7 | C12 | H121 | 177.1° | 65.0° |
H7 | C7 | C12 | H122 | 73.4° | 175.0° |
C9 | C8 | H81 | H82 | 118.2° | 120.0° |
C8 | C9 | C10 | H9 | 120.4° | 119.9° |
C8 | C9 | C10 | H101 | 144.2° | 173.5° |
C8 | C9 | C10 | H102 | 106.3° | 66.0° |
H81 | C8 | C9 | C10 | 64.7° | 179.0° |
H81 | C8 | C9 | H9 | 175.9° | 61.1° |
H82 | C8 | C9 | C10 | 174.3° | 59.0° |
H82 | C8 | C9 | H9 | 66.3° | 178.9° |
C9 | C10 | H101 | H102 | 116.0° | 120.5° |
H9 | C9 | C10 | H101 | 23.8° | 53.6° |
H9 | C9 | C10 | H102 | 133.3° | 174.1° |
C15 | C11 | H111 | H112 | 128.7° | 120.0° |
C15 | C11 | H111 | H113 | 115.7° | 119.9° |
C15 | C11 | H112 | H113 | 125.3° | 120.0° |
C11 | C15 | C14 | C13 | 60.9° | 48.8° |
C11 | C15 | C14 | C16 | 120.9° | 120.6° |
C11 | C15 | C14 | H15 | 117.4° | 118.8° |
C11 | C15 | C14 | C19 | 68.7° | 71.0° |
C11 | C15 | C14 | H14 | 174.0° | 169.3° |
C11 | C15 | C16 | H15 | 117.9° | 118.8° |
C11 | C15 | C16 | C17 | 98.3° | 101.4° |
C11 | C15 | C16 | H16 | 81.7° | 78.6° |
H111 | C11 | H112 | H113 | 109.4° | 120.0° |
H111 | C11 | C15 | C14 | 54.7° | 178.9° |
H111 | C11 | C15 | C16 | 67.9° | 58.9° |
H111 | C11 | C15 | H15 | 170.1° | 60.0° |
H112 | C11 | C15 | C14 | 180.0° | 58.9° |
H112 | C11 | C15 | C16 | 57.4° | 178.9° |
H112 | C11 | C15 | H15 | 64.6° | 60.0° |
H113 | C11 | C15 | C14 | 54.7° | 61.2° |
H113 | C11 | C15 | C16 | 177.4° | 61.1° |
H113 | C11 | C15 | H15 | 60.7° | 179.9° |
C13 | C12 | H121 | H122 | 114.8° | 120.0° |
C12 | C13 | C14 | H131 | 125.3° | 120.0° |
C12 | C13 | C14 | H132 | 125.3° | 120.0° |
C12 | C13 | H131 | H132 | 115.9° | 120.0° |
C12 | C13 | C14 | C15 | 134.5° | 41.3° |
C12 | C13 | C14 | C19 | 100.1° | 160.6° |
C12 | C13 | C14 | H14 | 16.0° | 79.0° |
H121 | C12 | C13 | C14 | 68.3° | 60.0° |
H121 | C12 | C13 | H131 | 57.0° | 180.0° |
H121 | C12 | C13 | H132 | 166.5° | 60.0° |
H122 | C12 | C13 | C14 | 177.7° | 60.0° |
H122 | C12 | C13 | H131 | 52.5° | 60.0° |
H122 | C12 | C13 | H132 | 57.0° | 180.0° |
C14 | C13 | H131 | H132 | 115.9° | 120.0° |
C13 | C14 | C15 | C19 | 129.6° | 119.9° |
C13 | C14 | C15 | H14 | 113.1° | 120.4° |
C13 | C14 | C19 | H14 | 112.6° | 120.4° |
C13 | C14 | C15 | C16 | 178.3° | 169.4° |
C13 | C14 | C15 | H15 | 56.5° | 70.0° |
C13 | C14 | C19 | C18 | 179.5° | 177.7° |
C13 | C14 | C19 | C20 | 53.0° | 50.2° |
C13 | C14 | C19 | H19 | 62.3° | 67.4° |
H131 | C13 | C14 | C15 | 100.2° | 161.3° |
H131 | C13 | C14 | C19 | 25.2° | 79.4° |
H131 | C13 | C14 | H14 | 141.3° | 41.0° |
H132 | C13 | C14 | C15 | 9.2° | 78.7° |
H132 | C13 | C14 | C19 | 134.6° | 40.6° |
H132 | C13 | C14 | H14 | 109.3° | 160.9° |
C15 | C14 | C19 | H14 | 119.3° | 119.7° |
C14 | C15 | C16 | H15 | 115.8° | 120.6° |
C14 | C15 | C16 | C17 | 28.0° | 19.2° |
C14 | C15 | C16 | H16 | 152.0° | 160.8° |
C15 | C14 | C19 | C18 | 52.5° | 62.4° |
C15 | C14 | C19 | C20 | 178.9° | 170.1° |
C15 | C14 | C19 | H19 | 65.7° | 52.5° |
C19 | C14 | C15 | C16 | 52.1° | 49.6° |
C19 | C14 | C15 | H15 | 173.9° | 170.1° |
C14 | C19 | C18 | C17 | 27.6° | 45.6° |
C14 | C19 | C18 | C20 | 128.0° | 126.1° |
C14 | C19 | C18 | H19 | 116.3° | 115.1° |
C14 | C19 | C18 | C23 | 152.8° | 134.3° |
C14 | C19 | C20 | H19 | 115.8° | 117.5° |
C14 | C19 | C20 | C21 | 178.4° | 100.8° |
C14 | C19 | C20 | H20 | 62.5° | 138.6° |
H14 | C14 | C15 | C16 | 65.2° | 70.1° |
H14 | C14 | C15 | H15 | 56.6° | 50.4° |
H14 | C14 | C19 | C18 | 66.8° | 57.3° |
H14 | C14 | C19 | C20 | 59.6° | 70.2° |
H14 | C14 | C19 | H19 | 175.0° | 172.2° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.8° |
C15 | C16 | C17 | H17 | 180.0° | 179.2° |
H15 | C15 | C16 | C17 | 143.8° | 139.8° |
H15 | C15 | C16 | H16 | 36.2° | 40.2° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 14.9° |
C16 | C17 | C18 | C23 | 179.6° | 165.1° |
H16 | C16 | C17 | C18 | 180.0° | 179.2° |
H16 | C16 | C17 | H17 | 0.0° | 0.8° |
C17 | C18 | C19 | C23 | 179.6° | 179.9° |
C17 | C18 | C19 | C20 | 155.6° | 171.7° |
C17 | C18 | C19 | H19 | 88.7° | 69.5° |
C17 | C18 | C23 | C22 | 179.7° | 177.3° |
C17 | C18 | C23 | H23 | 0.4° | 2.6° |
H17 | C17 | C18 | C19 | 180.0° | 165.1° |
H17 | C17 | C18 | C23 | 0.4° | 14.9° |
C18 | C19 | C20 | H19 | 118.1° | 118.6° |
C18 | C19 | C20 | C21 | 52.3° | 23.1° |
C18 | C19 | C20 | H20 | 171.4° | 97.5° |
C19 | C18 | C23 | C22 | 0.1° | 2.6° |
C19 | C18 | C23 | H23 | 179.9° | 177.5° |
C23 | C18 | C19 | C20 | 24.8° | 8.2° |
C23 | C18 | C19 | H19 | 90.9° | 110.6° |
C18 | C23 | C22 | C21 | 4.3° | 32.9° |
C18 | C23 | C22 | H23 | 180.0° | 179.9° |
C18 | C23 | C22 | H221 | 121.0° | 152.4° |
C18 | C23 | C22 | H222 | 129.5° | 86.6° |
C19 | C20 | C21 | H20 | 119.7° | 120.7° |
C19 | C20 | C21 | C22 | 57.7° | 58.2° |
C19 | C20 | C21 | H211 | 177.1° | 61.5° |
C19 | C20 | C21 | H212 | 67.6° | 177.9° |
H19 | C19 | C20 | C21 | 65.8° | 141.7° |
H19 | C19 | C20 | H20 | 53.3° | 21.0° |
C20 | C21 | C22 | H211 | 125.3° | 119.7° |
C20 | C21 | C22 | H212 | 125.3° | 119.7° |
C20 | C21 | H211 | H212 | 117.0° | 120.5° |
C20 | C21 | C22 | C23 | 33.7° | 61.9° |
C20 | C21 | C22 | H221 | 91.6° | 178.5° |
C20 | C21 | C22 | H222 | 159.0° | 57.6° |
H20 | C20 | C21 | C22 | 177.4° | 62.5° |
H20 | C20 | C21 | H211 | 57.3° | 177.8° |
H20 | C20 | C21 | H212 | 52.1° | 57.2° |
C22 | C21 | H211 | H212 | 116.9° | 120.6° |
C21 | C22 | C23 | H221 | 125.3° | 119.5° |
C21 | C22 | C23 | H222 | 125.3° | 119.5° |
C21 | C22 | H221 | H222 | 116.0° | 120.9° |
C21 | C22 | C23 | H23 | 175.8° | 147.0° |
H211 | C21 | C22 | C23 | 159.0° | 57.8° |
H211 | C21 | C22 | H221 | 33.7° | 61.8° |
H211 | C21 | C22 | H222 | 75.8° | 177.3° |
H212 | C21 | C22 | C23 | 91.6° | 178.4° |
H212 | C21 | C22 | H221 | 143.1° | 58.9° |
H212 | C21 | C22 | H222 | 33.7° | 62.0° |
C23 | C22 | H221 | H222 | 116.0° | 120.9° |
H221 | C22 | C23 | H23 | 59.0° | 27.5° |
H222 | C22 | C23 | H23 | 50.5° | 93.5° |