2VR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C9 | sing | 1.51Å | 1.53Å | |
C10 | C9 | doub | 1.36Å | 1.39Å | |
C10 | C11 | sing | 1.40Å | 1.47Å | |
C9 | C8 | sing | 1.41Å | 1.47Å | |
C12 | C11 | doub | 1.37Å | 1.39Å | |
C12 | C13 | sing | 1.40Å | 1.47Å | |
C14 | C13 | doub | 1.36Å | 1.40Å | |
C14 | C15 | sing | 1.41Å | 1.46Å | |
C2' | C1' | sing | 1.53Å | 1.53Å | |
C2' | C7 | sing | 1.51Å | 1.54Å | |
C13 | C20 | sing | 1.51Å | 1.53Å | |
O1 | C15 | doub | 1.22Å | 1.25Å | |
C1' | C18 | sing | 1.53Å | 1.53Å | |
C15 | O2 | sing | 1.35Å | 1.26Å | |
C8 | C7 | doub | 1.36Å | 1.39Å | |
C7 | C6 | sing | 1.47Å | 1.46Å | |
C18 | C5 | sing | 1.50Å | 1.53Å | |
C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C8' | C1 | sing | 1.51Å | 1.52Å | |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2' | H1 | sing | 1.09Å | 1.10Å | |
C2' | H2 | sing | 1.09Å | 1.10Å | |
C1' | H3 | sing | 1.09Å | 1.10Å | |
C1' | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C8' | H10 | sing | 1.09Å | 1.10Å | |
C8' | H11 | sing | 1.09Å | 1.10Å | |
C8' | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.08Å | 1.08Å | |
C11 | H18 | sing | 1.08Å | 1.08Å | |
C12 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.08Å | 1.08Å | |
O2 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C9 | C10 | 119.6° | 120.0° |
C19 | C9 | C8 | 118.5° | 120.0° |
C9 | C19 | H14 | 109.5° | 109.5° |
C9 | C19 | H15 | 109.5° | 109.5° |
C9 | C19 | H16 | 109.5° | 109.5° |
C9 | C10 | C11 | 124.7° | 120.0° |
C10 | C9 | C8 | 121.9° | 120.0° |
C9 | C10 | H17 | 117.7° | 120.0° |
C10 | C11 | C12 | 120.1° | 120.0° |
C11 | C10 | H17 | 117.6° | 120.0° |
C10 | C11 | H18 | 119.9° | 120.0° |
C9 | C8 | C7 | 119.6° | 120.0° |
C9 | C8 | H13 | 120.2° | 120.0° |
C11 | C12 | C13 | 121.6° | 120.0° |
C12 | C11 | H18 | 119.9° | 120.0° |
C11 | C12 | H19 | 119.2° | 120.0° |
C12 | C13 | C14 | 117.4° | 120.0° |
C12 | C13 | C20 | 120.5° | 120.0° |
C13 | C12 | H19 | 119.2° | 120.0° |
C13 | C14 | C15 | 125.7° | 120.0° |
C14 | C13 | C20 | 122.1° | 120.0° |
C13 | C14 | H23 | 117.2° | 120.0° |
C14 | C15 | O1 | 117.0° | 120.0° |
C14 | C15 | O2 | 119.5° | 120.0° |
C15 | C14 | H23 | 117.2° | 120.0° |
C1' | C2' | C7 | 113.0° | 107.4° |
C2' | C1' | C18 | 115.2° | 109.4° |
C1' | C2' | H1 | 108.6° | 109.9° |
C1' | C2' | H2 | 108.6° | 109.9° |
C2' | C1' | H3 | 108.0° | 109.5° |
C2' | C1' | H4 | 108.0° | 109.4° |
C2' | C7 | C8 | 118.7° | 121.2° |
C2' | C7 | C6 | 121.0° | 117.7° |
C7 | C2' | H1 | 108.6° | 109.9° |
C7 | C2' | H2 | 108.6° | 109.8° |
C13 | C20 | H20 | 109.5° | 109.5° |
C13 | C20 | H21 | 109.4° | 109.5° |
C13 | C20 | H22 | 109.5° | 109.4° |
O1 | C15 | O2 | 123.5° | 120.0° |
C1' | C18 | C5 | 113.0° | 111.2° |
C18 | C1' | H3 | 108.0° | 109.5° |
C18 | C1' | H4 | 108.0° | 109.5° |
C1' | C18 | H5 | 108.6° | 109.1° |
C1' | C18 | H6 | 108.6° | 109.1° |
C15 | O2 | H24 | 109.5° | 114.0° |
C8 | C7 | C6 | 120.0° | 121.1° |
C7 | C8 | H13 | 120.2° | 120.0° |
C7 | C6 | C5 | 114.6° | 120.1° |
C7 | C6 | C1 | 124.5° | 119.8° |
C18 | C5 | C6 | 121.4° | 121.6° |
C18 | C5 | C4 | 119.3° | 119.1° |
C5 | C18 | H5 | 108.6° | 109.2° |
C5 | C18 | H6 | 108.6° | 109.1° |
C5 | C6 | C1 | 120.9° | 120.2° |
C6 | C5 | C4 | 119.3° | 119.2° |
C6 | C1 | C8' | 120.9° | 120.2° |
C6 | C1 | C2 | 119.1° | 119.7° |
C5 | C4 | C3 | 120.3° | 120.4° |
C5 | C4 | H7 | 119.8° | 119.8° |
C8' | C1 | C2 | 120.0° | 120.1° |
C1 | C8' | H10 | 109.5° | 109.5° |
C1 | C8' | H11 | 109.5° | 109.5° |
C1 | C8' | H12 | 109.5° | 109.5° |
C1 | C2 | C3 | 120.2° | 120.0° |
C1 | C2 | H9 | 119.9° | 120.0° |
C4 | C3 | C2 | 120.2° | 120.5° |
C3 | C4 | H7 | 119.9° | 119.8° |
C4 | C3 | H8 | 119.9° | 119.7° |
C2 | C3 | H8 | 119.9° | 119.7° |
C3 | C2 | H9 | 119.9° | 120.0° |
H1 | C2' | H2 | 109.5° | 109.9° |
H3 | C1' | H4 | 109.5° | 109.5° |
H5 | C18 | H6 | 109.4° | 109.1° |
H10 | C8' | H11 | 109.5° | 109.5° |
H10 | C8' | H12 | 109.4° | 109.5° |
H11 | C8' | H12 | 109.5° | 109.4° |
H14 | C19 | H15 | 109.4° | 109.5° |
H14 | C19 | H16 | 109.5° | 109.5° |
H15 | C19 | H16 | 109.5° | 109.4° |
H20 | C20 | H21 | 109.5° | 109.5° |
H20 | C20 | H22 | 109.4° | 109.5° |
H21 | C20 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C9 | C10 | C8 | 178.6° | 180.0° |
C19 | C9 | C10 | C11 | 179.2° | 180.0° |
C19 | C9 | C8 | C7 | 77.0° | 1.3° |
C19 | C9 | C8 | H13 | 103.0° | 178.7° |
C9 | C19 | H14 | H15 | 120.0° | 120.0° |
C9 | C19 | H14 | H16 | 120.0° | 120.1° |
C9 | C19 | H15 | H16 | 120.0° | 120.0° |
C19 | C9 | C10 | H17 | 0.8° | 0.0° |
C9 | C10 | C11 | H17 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 152.2° | 180.0° |
C10 | C9 | C8 | C7 | 101.6° | 178.7° |
C10 | C9 | C8 | H13 | 78.3° | 1.3° |
C10 | C9 | C19 | H14 | 180.0° | 95.3° |
C10 | C9 | C19 | H15 | 60.0° | 24.7° |
C10 | C9 | C19 | H16 | 60.0° | 144.7° |
C9 | C10 | C11 | H18 | 27.8° | 0.0° |
C11 | C10 | C9 | C8 | 0.5° | 0.0° |
C10 | C11 | C12 | H18 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 178.9° | 180.0° |
C10 | C11 | C12 | H19 | 1.1° | 0.0° |
C9 | C8 | C7 | C2' | 0.8° | 49.9° |
C9 | C8 | C7 | H13 | 180.0° | 179.9° |
C9 | C8 | C7 | C6 | 173.6° | 129.9° |
C8 | C9 | C19 | H14 | 1.3° | 84.7° |
C8 | C9 | C19 | H15 | 118.7° | 155.3° |
C8 | C9 | C19 | H16 | 121.3° | 35.3° |
C8 | C9 | C10 | H17 | 179.5° | 180.0° |
C11 | C12 | C13 | H19 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 128.5° | 180.0° |
C11 | C12 | C13 | C20 | 51.7° | 0.1° |
C12 | C11 | C10 | H17 | 27.8° | 0.0° |
C12 | C13 | C14 | C20 | 179.8° | 179.9° |
C12 | C13 | C14 | C15 | 179.2° | 172.7° |
C13 | C12 | C11 | H18 | 1.1° | 0.1° |
C12 | C13 | C20 | H20 | 180.0° | 92.5° |
C12 | C13 | C20 | H21 | 60.0° | 147.5° |
C12 | C13 | C20 | H22 | 60.0° | 27.5° |
C12 | C13 | C14 | H23 | 0.8° | 7.3° |
C13 | C14 | C15 | H23 | 180.0° | 180.0° |
C13 | C14 | C15 | O1 | 151.1° | 6.2° |
C13 | C14 | C15 | O2 | 27.8° | 173.9° |
C14 | C13 | C12 | H19 | 51.5° | 0.1° |
C14 | C13 | C20 | H20 | 0.2° | 87.4° |
C14 | C13 | C20 | H21 | 119.8° | 32.6° |
C14 | C13 | C20 | H22 | 120.2° | 152.6° |
C15 | C14 | C13 | C20 | 1.1° | 7.2° |
C14 | C15 | O1 | O2 | 178.9° | 180.0° |
C14 | C15 | O2 | H24 | 178.8° | 180.0° |
C1' | C2' | C7 | H1 | 120.6° | 119.5° |
C1' | C2' | C7 | H2 | 120.5° | 119.5° |
C2' | C1' | C18 | H3 | 120.9° | 120.0° |
C2' | C1' | C18 | H4 | 120.8° | 119.9° |
C1' | C2' | C7 | C8 | 143.3° | 137.5° |
C1' | C2' | C7 | C6 | 31.0° | 42.6° |
C2' | C1' | C18 | C5 | 40.8° | 54.6° |
C1' | C2' | H1 | H2 | 118.4° | 121.1° |
C2' | C1' | H3 | H4 | 117.4° | 120.0° |
C2' | C1' | C18 | H5 | 161.4° | 175.0° |
C2' | C1' | C18 | H6 | 79.7° | 65.8° |
C7 | C2' | C1' | C18 | 9.8° | 64.0° |
C2' | C7 | C8 | C6 | 174.4° | 179.9° |
C2' | C7 | C6 | C5 | 37.5° | 11.5° |
C2' | C7 | C6 | C1 | 140.7° | 168.8° |
C7 | C2' | H1 | H2 | 118.4° | 121.0° |
C7 | C2' | C1' | H3 | 111.1° | 56.0° |
C7 | C2' | C1' | H4 | 130.6° | 176.0° |
C2' | C7 | C8 | H13 | 179.2° | 130.0° |
C20 | C13 | C12 | H19 | 128.3° | 180.0° |
C13 | C20 | H20 | H21 | 120.0° | 120.0° |
C13 | C20 | H20 | H22 | 120.0° | 119.9° |
C13 | C20 | H21 | H22 | 120.0° | 119.9° |
C20 | C13 | C14 | H23 | 179.0° | 172.8° |
O1 | C15 | C14 | H23 | 28.9° | 173.8° |
O1 | C15 | O2 | H24 | 0.0° | 0.0° |
C1' | C18 | C5 | H5 | 120.5° | 120.4° |
C1' | C18 | C5 | H6 | 120.5° | 120.4° |
C1' | C18 | C5 | C6 | 36.9° | 22.6° |
C1' | C18 | C5 | C4 | 141.1° | 157.4° |
C18 | C1' | C2' | H1 | 110.8° | 55.5° |
C18 | C1' | C2' | H2 | 130.3° | 176.6° |
C18 | C1' | H3 | H4 | 117.4° | 120.0° |
C1' | C18 | H5 | H6 | 118.4° | 119.1° |
O2 | C15 | C14 | H23 | 152.2° | 6.1° |
C8 | C7 | C6 | C5 | 136.7° | 168.6° |
C8 | C7 | C6 | C1 | 45.1° | 11.1° |
C8 | C7 | C2' | H1 | 22.7° | 103.0° |
C8 | C7 | C2' | H2 | 96.2° | 18.0° |
C7 | C6 | C5 | C18 | 1.7° | 0.6° |
C7 | C6 | C5 | C1 | 178.2° | 179.7° |
C7 | C6 | C5 | C4 | 179.8° | 179.5° |
C7 | C6 | C1 | C8' | 2.2° | 0.5° |
C7 | C6 | C1 | C2 | 178.9° | 179.5° |
C6 | C7 | C2' | H1 | 151.6° | 76.9° |
C6 | C7 | C2' | H2 | 89.5° | 162.1° |
C6 | C7 | C8 | H13 | 6.4° | 50.1° |
C18 | C5 | C6 | C4 | 178.0° | 180.0° |
C18 | C5 | C6 | C1 | 176.5° | 179.7° |
C18 | C5 | C4 | C3 | 177.8° | 179.9° |
C5 | C18 | C1' | H3 | 80.0° | 65.4° |
C5 | C18 | C1' | H4 | 161.7° | 174.5° |
C5 | C18 | H5 | H6 | 118.4° | 119.1° |
C18 | C5 | C4 | H7 | 2.2° | 0.2° |
C5 | C6 | C1 | C8' | 179.7° | 179.8° |
C5 | C6 | C1 | C2 | 0.9° | 0.2° |
C6 | C5 | C4 | C3 | 0.3° | 0.1° |
C6 | C5 | C18 | H5 | 157.4° | 143.1° |
C6 | C5 | C18 | H6 | 83.6° | 97.8° |
C6 | C5 | C4 | H7 | 179.7° | 179.8° |
C1 | C6 | C5 | C4 | 1.5° | 0.2° |
C6 | C1 | C8' | C2 | 178.8° | 180.0° |
C6 | C1 | C2 | C3 | 1.0° | 0.0° |
C6 | C1 | C2 | H9 | 179.0° | 179.9° |
C6 | C1 | C8' | H10 | 90.6° | 55.9° |
C6 | C1 | C8' | H11 | 149.4° | 64.1° |
C6 | C1 | C8' | H12 | 29.4° | 175.9° |
C5 | C4 | C3 | H7 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 1.6° | 0.1° |
C4 | C5 | C18 | H5 | 20.6° | 37.0° |
C4 | C5 | C18 | H6 | 98.3° | 82.2° |
C5 | C4 | C3 | H8 | 178.4° | 179.9° |
C8' | C1 | C2 | C3 | 177.8° | 180.0° |
C8' | C1 | C2 | H9 | 2.2° | 0.1° |
C1 | C8' | H10 | H11 | 120.0° | 120.0° |
C1 | C8' | H10 | H12 | 120.0° | 120.0° |
C1 | C8' | H11 | H12 | 120.0° | 120.0° |
C1 | C2 | C3 | C4 | 2.2° | 0.2° |
C1 | C2 | C3 | H9 | 180.0° | 179.9° |
C1 | C2 | C3 | H8 | 177.8° | 179.9° |
C2 | C1 | C8' | H10 | 90.6° | 124.1° |
C2 | C1 | C8' | H11 | 29.4° | 115.9° |
C2 | C1 | C8' | H12 | 149.4° | 4.1° |
C4 | C3 | C2 | H8 | 180.0° | 180.0° |
C4 | C3 | C2 | H9 | 177.8° | 179.9° |
C2 | C3 | C4 | H7 | 178.4° | 180.0° |
H1 | C2' | C1' | H3 | 128.4° | 175.5° |
H1 | C2' | C1' | H4 | 10.1° | 64.5° |
H2 | C2' | C1' | H3 | 9.4° | 63.4° |
H2 | C2' | C1' | H4 | 108.9° | 56.6° |
H3 | C1' | C18 | H5 | 40.5° | 55.0° |
H3 | C1' | C18 | H6 | 159.4° | 174.2° |
H4 | C1' | C18 | H5 | 77.8° | 65.0° |
H4 | C1' | C18 | H6 | 41.1° | 54.1° |
H7 | C4 | C3 | H8 | 1.6° | 0.0° |
H8 | C3 | C2 | H9 | 2.3° | 0.0° |
H10 | C8' | H11 | H12 | 120.0° | 120.0° |
H14 | C19 | H15 | H16 | 120.0° | 120.0° |
H17 | C10 | C11 | H18 | 152.2° | 180.0° |
H18 | C11 | C12 | H19 | 178.9° | 180.0° |
H20 | C20 | H21 | H22 | 120.0° | 120.0° |