R4M
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 | 1.33Å | 1.39Å | |
C10 | C11 | sing | 1.51Å | 1.47Å | |
C9 | C8 | sing | 1.47Å | 1.48Å | |
C12 | C11 | sing | 1.53Å | 1.40Å | |
C12 | C13 | sing | 1.51Å | 1.46Å | |
C14 | C13 | doub | 1.33Å | 1.39Å | |
C14 | C15 | sing | 1.47Å | 1.47Å | |
C8 | C7 | doub | 1.35Å | 1.39Å | |
C13 | C20 | sing | 1.51Å | 1.54Å | |
C15 | O1 | doub | 1.22Å | 1.25Å | |
C15 | O2 | sing | 1.35Å | 1.25Å | |
C7 | C2' | sing | 1.51Å | 1.53Å | |
C7 | C6 | sing | 1.48Å | 1.47Å | |
C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C2' | C1' | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C1' | C18 | sing | 1.53Å | 1.53Å | |
C5 | C18 | sing | 1.50Å | 1.52Å | |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C4' | sing | 1.53Å | 1.53Å | |
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 | |
C4' | H6 | sing | 1.09Å | 1.10Å | |
C4' | H7 | sing | 1.09Å | 1.10Å | |
C4' | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H12 | sing | 1.08Å | 1.08Å | |
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 | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C12 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C20 | H23 | sing | 1.09Å | 1.10Å | |
C20 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H25 | sing | 1.08Å | 1.08Å | |
O2 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C9 | C10 | 117.7° | 120.1° |
C19 | C9 | C8 | 117.5° | 120.0° |
C9 | C19 | H14 | 109.5° | 109.4° |
C9 | C19 | H15 | 109.5° | 109.4° |
C9 | C19 | H16 | 109.4° | 109.5° |
C9 | C10 | C11 | 127.5° | 120.0° |
C10 | C9 | C8 | 124.8° | 120.0° |
C9 | C10 | H17 | 116.3° | 119.9° |
C10 | C11 | C12 | 113.2° | 109.5° |
C11 | C10 | H17 | 116.3° | 120.0° |
C10 | C11 | H18 | 108.5° | 109.4° |
C10 | C11 | H19 | 108.5° | 109.5° |
C9 | C8 | C7 | 125.2° | 120.0° |
C9 | C8 | H13 | 117.4° | 120.0° |
C11 | C12 | C13 | 125.4° | 109.5° |
C12 | C11 | H18 | 108.5° | 109.5° |
C12 | C11 | H19 | 108.5° | 109.5° |
C11 | C12 | H20 | 105.4° | 109.5° |
C11 | C12 | H21 | 105.4° | 109.5° |
C12 | C13 | C14 | 116.4° | 120.0° |
C12 | C13 | C20 | 120.8° | 120.0° |
C13 | C12 | H20 | 105.3° | 109.5° |
C13 | C12 | H21 | 105.4° | 109.5° |
C13 | C14 | C15 | 121.6° | 120.0° |
C14 | C13 | C20 | 122.8° | 120.0° |
C13 | C14 | H25 | 119.2° | 120.0° |
C14 | C15 | O1 | 116.7° | 120.0° |
C14 | C15 | O2 | 119.1° | 120.0° |
C15 | C14 | H25 | 119.2° | 120.0° |
C8 | C7 | C2' | 121.5° | 121.2° |
C8 | C7 | C6 | 115.9° | 121.2° |
C7 | C8 | H13 | 117.4° | 120.0° |
C13 | C20 | H22 | 109.5° | 109.5° |
C13 | C20 | H23 | 109.5° | 109.5° |
C13 | C20 | H24 | 109.5° | 109.4° |
O1 | C15 | O2 | 124.2° | 120.0° |
C15 | O2 | H26 | 109.5° | 117.0° |
C2' | C7 | C6 | 122.6° | 117.7° |
C7 | C2' | C1' | 111.0° | 107.4° |
C7 | C2' | H1 | 109.1° | 109.9° |
C7 | C2' | H2 | 109.1° | 109.9° |
C7 | C6 | C1 | 119.8° | 119.8° |
C7 | C6 | C5 | 117.7° | 120.1° |
C6 | C1 | C2 | 119.5° | 119.8° |
C1 | C6 | C5 | 121.9° | 120.2° |
C6 | C1 | H12 | 120.2° | 120.1° |
C1 | C2 | C3 | 119.5° | 120.0° |
C1 | C2 | H11 | 120.3° | 120.0° |
C2 | C1 | H12 | 120.3° | 120.2° |
C2' | C1' | C18 | 112.3° | 109.4° |
C1' | C2' | H1 | 109.1° | 109.9° |
C1' | C2' | H2 | 109.1° | 109.8° |
C2' | C1' | H3 | 108.7° | 109.5° |
C2' | C1' | H4 | 108.8° | 109.5° |
C6 | C5 | C18 | 122.6° | 121.6° |
C6 | C5 | C4 | 118.1° | 119.2° |
C2 | C3 | C4 | 120.0° | 120.5° |
C2 | C3 | H10 | 120.0° | 119.8° |
C3 | C2 | H11 | 120.2° | 120.1° |
C1' | C18 | C5 | 111.5° | 111.3° |
C1' | C18 | C4' | 110.9° | 109.1° |
C18 | C1' | H3 | 108.7° | 109.5° |
C18 | C1' | H4 | 108.8° | 109.5° |
C1' | C18 | H5 | 107.8° | 109.1° |
C18 | C5 | C4 | 119.3° | 119.2° |
C5 | C18 | C4' | 110.8° | 109.1° |
C5 | C18 | H5 | 107.8° | 109.1° |
C5 | C4 | C3 | 121.1° | 120.4° |
C5 | C4 | H9 | 119.4° | 119.8° |
C3 | C4 | H9 | 119.5° | 119.8° |
C4 | C3 | H10 | 120.0° | 119.8° |
C4' | C18 | H5 | 107.8° | 109.1° |
C18 | C4' | H6 | 109.5° | 109.5° |
C18 | C4' | H7 | 109.5° | 109.5° |
C18 | C4' | H8 | 109.5° | 109.4° |
H1 | C2' | H2 | 109.5° | 109.8° |
H3 | C1' | H4 | 109.5° | 109.5° |
H6 | C4' | H7 | 109.5° | 109.5° |
H6 | C4' | H8 | 109.4° | 109.4° |
H7 | C4' | H8 | 109.5° | 109.5° |
H14 | C19 | H15 | 109.5° | 109.5° |
H14 | C19 | H16 | 109.5° | 109.5° |
H15 | C19 | H16 | 109.5° | 109.5° |
H18 | C11 | H19 | 109.5° | 109.5° |
H20 | C12 | H21 | 109.5° | 109.4° |
H22 | C20 | H23 | 109.5° | 109.5° |
H22 | C20 | H24 | 109.4° | 109.5° |
H23 | C20 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C9 | C10 | C8 | 178.8° | 180.0° |
C19 | C9 | C10 | C11 | 179.3° | 175.0° |
C19 | C9 | C8 | C7 | 114.4° | 65.8° |
C19 | C9 | C8 | H13 | 65.6° | 114.3° |
C9 | C19 | H14 | H15 | 120.0° | 119.9° |
C9 | C19 | H14 | H16 | 120.0° | 120.0° |
C9 | C19 | H15 | H16 | 120.0° | 120.0° |
C19 | C9 | C10 | H17 | 0.7° | 5.0° |
C9 | C10 | C11 | H17 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 176.8° | 126.0° |
C10 | C9 | C8 | C7 | 64.4° | 114.2° |
C10 | C9 | C8 | H13 | 115.6° | 65.7° |
C10 | C9 | C19 | H14 | 180.0° | 84.9° |
C10 | C9 | C19 | H15 | 60.0° | 35.1° |
C10 | C9 | C19 | H16 | 60.0° | 155.1° |
C9 | C10 | C11 | H18 | 62.7° | 114.0° |
C9 | C10 | C11 | H19 | 56.2° | 6.0° |
C11 | C10 | C9 | C8 | 0.5° | 5.0° |
C10 | C11 | C12 | H18 | 120.5° | 120.0° |
C10 | C11 | C12 | H19 | 120.5° | 120.0° |
C10 | C11 | C12 | C13 | 179.0° | NaN° |
C10 | C11 | H18 | H19 | 118.3° | 120.0° |
C10 | C11 | C12 | H20 | 56.9° | 60.0° |
C10 | C11 | C12 | H21 | 58.8° | 60.0° |
C9 | C8 | C7 | H13 | 180.0° | 180.0° |
C9 | C8 | C7 | C2' | 1.2° | 4.5° |
C9 | C8 | C7 | C6 | 178.7° | 175.4° |
C8 | C9 | C19 | H14 | 1.1° | 95.1° |
C8 | C9 | C19 | H15 | 121.1° | 144.9° |
C8 | C9 | C19 | H16 | 118.9° | 24.9° |
C8 | C9 | C10 | H17 | 179.5° | 175.0° |
C11 | C12 | C13 | H20 | 122.1° | 120.0° |
C11 | C12 | C13 | H21 | 122.2° | 120.0° |
C11 | C12 | C13 | C14 | 169.8° | 95.0° |
C11 | C12 | C13 | C20 | 10.4° | 85.0° |
C12 | C11 | C10 | H17 | 3.2° | 54.0° |
C12 | C11 | H18 | H19 | 118.3° | 120.0° |
C11 | C12 | H20 | H21 | 112.9° | 120.0° |
C12 | C13 | C14 | C20 | 179.8° | 180.0° |
C12 | C13 | C14 | C15 | 179.6° | 172.6° |
C13 | C12 | C11 | H18 | 60.4° | 60.0° |
C13 | C12 | C11 | H19 | 58.5° | 60.0° |
C13 | C12 | H20 | H21 | 112.9° | 120.0° |
C12 | C13 | C20 | H22 | 180.0° | 95.5° |
C12 | C13 | C20 | H23 | 60.0° | 144.5° |
C12 | C13 | C20 | H24 | 60.0° | 24.5° |
C12 | C13 | C14 | H25 | 0.4° | 7.4° |
C13 | C14 | C15 | H25 | 180.0° | 180.0° |
C13 | C14 | C15 | O1 | 155.0° | 6.2° |
C13 | C14 | C15 | O2 | 23.9° | 173.7° |
C14 | C13 | C12 | H20 | 47.7° | 25.0° |
C14 | C13 | C12 | H21 | 68.0° | 145.0° |
C14 | C13 | C20 | H22 | 0.2° | 84.5° |
C14 | C13 | C20 | H23 | 119.8° | 35.5° |
C14 | C13 | C20 | H24 | 120.2° | 155.6° |
C15 | C14 | C13 | C20 | 0.6° | 7.4° |
C14 | C15 | O1 | O2 | 178.9° | 180.0° |
C14 | C15 | O2 | H26 | 178.8° | 179.9° |
C8 | C7 | C2' | C6 | 179.9° | 179.9° |
C8 | C7 | C6 | C1 | 5.3° | 11.2° |
C8 | C7 | C2' | C1' | 166.1° | 137.5° |
C8 | C7 | C6 | C5 | 166.2° | 168.6° |
C8 | C7 | C2' | H1 | 73.6° | 18.0° |
C8 | C7 | C2' | H2 | 45.9° | 103.1° |
C20 | C13 | C12 | H20 | 132.5° | 155.0° |
C20 | C13 | C12 | H21 | 111.8° | 35.0° |
C13 | C20 | H22 | H23 | 120.0° | 120.0° |
C13 | C20 | H22 | H24 | 120.0° | 119.9° |
C13 | C20 | H23 | H24 | 120.0° | 120.0° |
C20 | C13 | C14 | H25 | 179.4° | 172.6° |
O1 | C15 | C14 | H25 | 25.0° | 173.8° |
O1 | C15 | O2 | H26 | 0.0° | 0.0° |
O2 | C15 | C14 | H25 | 156.1° | 6.3° |
C2' | C7 | C6 | C1 | 174.8° | 168.9° |
C7 | C2' | C1' | H1 | 120.2° | 119.5° |
C7 | C2' | C1' | H2 | 120.2° | 119.5° |
C2' | C7 | C6 | C5 | 13.8° | 11.4° |
C7 | C2' | C1' | C18 | 46.3° | 64.0° |
C7 | C2' | H1 | H2 | 119.3° | 121.1° |
C7 | C2' | C1' | H3 | 166.8° | 176.1° |
C7 | C2' | C1' | H4 | 74.1° | 55.9° |
C2' | C7 | C8 | H13 | 178.8° | 175.5° |
C7 | C6 | C1 | C5 | 171.1° | 179.7° |
C7 | C6 | C1 | C2 | 170.8° | 179.5° |
C6 | C7 | C2' | C1' | 13.9° | 42.5° |
C7 | C6 | C5 | C18 | 7.8° | 0.6° |
C7 | C6 | C5 | C4 | 170.3° | 179.5° |
C6 | C7 | C2' | H1 | 106.3° | 162.0° |
C6 | C7 | C2' | H2 | 134.2° | 77.0° |
C7 | C6 | C1 | H12 | 9.2° | 0.5° |
C6 | C7 | C8 | H13 | 1.3° | 4.5° |
C6 | C1 | C2 | H12 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 0.4° | 0.0° |
C1 | C6 | C5 | C18 | 179.1° | 179.7° |
C1 | C6 | C5 | C4 | 1.0° | 0.3° |
C6 | C1 | C2 | H11 | 179.5° | 180.0° |
C2 | C1 | C6 | C5 | 0.3° | 0.2° |
C1 | C2 | C3 | H11 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.5° | 0.1° |
C1 | C2 | C3 | H10 | 179.5° | 180.0° |
C2' | C1' | C18 | H3 | 120.4° | 120.0° |
C2' | C1' | C18 | H4 | 120.4° | 119.9° |
C2' | C1' | C18 | C5 | 52.2° | 54.7° |
C2' | C1' | C18 | C4' | 176.3° | 175.1° |
C1' | C2' | H1 | H2 | 119.3° | 120.9° |
C2' | C1' | H3 | H4 | 118.7° | 120.1° |
C2' | C1' | C18 | H5 | 66.0° | 65.7° |
C6 | C5 | C18 | C1' | 25.0° | 22.7° |
C6 | C5 | C18 | C4 | 178.1° | 180.0° |
C6 | C5 | C4 | C3 | 0.9° | 0.2° |
C6 | C5 | C18 | C4' | 149.1° | 143.2° |
C6 | C5 | C18 | H5 | 93.2° | 97.7° |
C6 | C5 | C4 | H9 | 179.1° | 179.8° |
C5 | C6 | C1 | H12 | 179.7° | 179.8° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C2 | C3 | C4 | H10 | 180.0° | 179.9° |
C2 | C3 | C4 | H9 | 179.8° | 180.0° |
C3 | C2 | C1 | H12 | 179.6° | 180.0° |
C1' | C18 | C5 | C4' | 124.1° | 120.4° |
C1' | C18 | C5 | H5 | 118.1° | 120.4° |
C1' | C18 | C5 | C4 | 156.9° | 157.3° |
C1' | C18 | C4' | H5 | 117.8° | 119.2° |
C18 | C1' | C2' | H1 | 73.9° | 176.5° |
C18 | C1' | C2' | H2 | 166.6° | 55.5° |
C18 | C1' | H3 | H4 | 118.7° | 120.1° |
C1' | C18 | C4' | H6 | 180.0° | 59.9° |
C1' | C18 | C4' | H7 | 60.0° | 180.0° |
C1' | C18 | C4' | H8 | 60.0° | 60.0° |
C18 | C5 | C4 | C3 | 179.1° | 179.8° |
C5 | C18 | C4' | H5 | 117.8° | 119.1° |
C5 | C18 | C1' | H3 | 172.7° | 174.6° |
C5 | C18 | C1' | H4 | 68.2° | 65.3° |
C5 | C18 | C4' | H6 | 55.5° | 61.8° |
C5 | C18 | C4' | H7 | 175.5° | 58.3° |
C5 | C18 | C4' | H8 | 64.5° | 178.3° |
C18 | C5 | C4 | H9 | 0.9° | 0.2° |
C5 | C4 | C3 | H9 | 180.0° | 180.0° |
C4 | C5 | C18 | C4' | 32.8° | 36.9° |
C4 | C5 | C18 | H5 | 84.9° | 82.3° |
C5 | C4 | C3 | H10 | 179.8° | 180.0° |
C4 | C3 | C2 | H11 | 179.5° | 179.9° |
C4' | C18 | C1' | H3 | 63.3° | 64.9° |
C4' | C18 | C1' | H4 | 55.8° | 55.2° |
C18 | C4' | H6 | H7 | 120.0° | 120.0° |
C18 | C4' | H6 | H8 | 120.0° | 119.9° |
C18 | C4' | H7 | H8 | 120.0° | 120.0° |
H1 | C2' | C1' | H3 | 46.5° | 56.5° |
H1 | C2' | C1' | H4 | 165.7° | 63.6° |
H2 | C2' | C1' | H3 | 73.0° | 64.4° |
H2 | C2' | C1' | H4 | 46.1° | 175.5° |
H3 | C1' | C18 | H5 | 54.5° | 54.3° |
H4 | C1' | C18 | H5 | 173.6° | 174.4° |
H5 | C18 | C4' | H6 | 62.3° | 179.1° |
H5 | C18 | C4' | H7 | 57.8° | 60.8° |
H5 | C18 | C4' | H8 | 177.8° | 59.2° |
H6 | C4' | H7 | H8 | 120.0° | 120.0° |
H9 | C4 | C3 | H10 | 0.2° | 0.0° |
H10 | C3 | C2 | H11 | 0.5° | 0.1° |
H11 | C2 | C1 | H12 | 0.5° | 0.0° |
H14 | C19 | H15 | H16 | 120.0° | 120.1° |
H17 | C10 | C11 | H18 | 117.3° | 66.0° |
H17 | C10 | C11 | H19 | 123.8° | 174.0° |
H18 | C11 | C12 | H20 | 177.4° | 179.9° |
H18 | C11 | C12 | H21 | 61.7° | 60.0° |
H19 | C11 | C12 | H20 | 63.6° | 60.0° |
H19 | C11 | C12 | H21 | 179.3° | 180.0° |
H22 | C20 | H23 | H24 | 120.0° | 120.0° |