3RB
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 | 1.36Å | 1.39Å | |
C12 | C13 | sing | 1.40Å | 1.47Å | |
C14 | C13 | doub | 1.36Å | 1.40Å | |
C14 | C15 | sing | 1.41Å | 1.46Å | |
C13 | C20 | sing | 1.51Å | 1.53Å | |
O2 | C15 | doub | 1.22Å | 1.25Å | |
C15 | O1 | sing | 1.35Å | 1.25Å | |
C1' | C2' | sing | 1.51Å | 1.53Å | |
C1' | C21 | sing | 1.52Å | 1.53Å | |
C8 | C7 | doub | 1.36Å | 1.38Å | |
C2' | C7 | sing | 1.52Å | 1.53Å | |
C7 | C6 | sing | 1.47Å | 1.46Å | |
C21 | C18 | sing | 1.52Å | 1.53Å | |
C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | C5 | sing | 1.52Å | 1.53Å | |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C2' | H9 | sing | 1.09Å | 1.10Å | |
C2' | H10 | sing | 1.09Å | 1.10Å | |
C1' | H11 | sing | 1.09Å | 1.10Å | |
C1' | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H15 | sing | 1.08Å | 1.08Å | |
C2 | H16 | sing | 1.08Å | 1.08Å | |
C1 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.08Å | 1.08Å | |
C12 | H22 | sing | 1.08Å | 1.08Å | |
C14 | H23 | sing | 1.08Å | 1.08Å | |
O1 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C9 | C10 | 120.1° | 120.1° |
C19 | C9 | C8 | 117.0° | 120.0° |
C9 | C19 | H18 | 109.5° | 109.5° |
C9 | C19 | H19 | 109.5° | 109.5° |
C9 | C19 | H20 | 109.5° | 109.4° |
C9 | C10 | C11 | 121.6° | 120.1° |
C10 | C9 | C8 | 121.3° | 119.9° |
C9 | C10 | H3 | 119.2° | 119.9° |
C10 | C11 | C12 | 120.6° | 120.0° |
C11 | C10 | H3 | 119.2° | 120.0° |
C10 | C11 | H21 | 119.7° | 120.0° |
C9 | C8 | C7 | 120.8° | 120.0° |
C9 | C8 | H2 | 119.6° | 120.0° |
C11 | C12 | C13 | 120.6° | 120.0° |
C12 | C11 | H21 | 119.7° | 120.0° |
C11 | C12 | H22 | 119.7° | 120.0° |
C12 | C13 | C14 | 117.8° | 120.0° |
C12 | C13 | C20 | 120.5° | 120.0° |
C13 | C12 | H22 | 119.7° | 120.0° |
C13 | C14 | C15 | 122.5° | 120.0° |
C14 | C13 | C20 | 121.7° | 120.0° |
C13 | C14 | H23 | 118.7° | 120.0° |
C14 | C15 | O2 | 117.6° | 120.0° |
C14 | C15 | O1 | 118.1° | 120.1° |
C15 | C14 | H23 | 118.7° | 119.9° |
C13 | C20 | H4 | 109.5° | 109.5° |
C13 | C20 | H5 | 109.5° | 109.4° |
C13 | C20 | H6 | 109.5° | 109.4° |
O2 | C15 | O1 | 124.3° | 120.0° |
C15 | O1 | H24 | 109.5° | 114.1° |
C2' | C1' | C21 | 115.1° | 114.2° |
C1' | C2' | C7 | 113.7° | 110.2° |
C1' | C2' | H9 | 108.4° | 109.3° |
C1' | C2' | H10 | 108.4° | 109.3° |
C2' | C1' | H11 | 108.1° | 108.5° |
C2' | C1' | H12 | 108.1° | 108.6° |
C1' | C21 | C18 | 113.1° | 111.5° |
C1' | C21 | H7 | 108.6° | 109.1° |
C1' | C21 | H8 | 108.5° | 109.0° |
C21 | C1' | H11 | 108.1° | 108.5° |
C21 | C1' | H12 | 108.0° | 108.6° |
C8 | C7 | C2' | 119.7° | 121.2° |
C8 | C7 | C6 | 119.0° | 121.2° |
C7 | C8 | H2 | 119.6° | 120.0° |
C2' | C7 | C6 | 121.3° | 117.6° |
C7 | C2' | H9 | 108.4° | 109.3° |
C7 | C2' | H10 | 108.4° | 109.4° |
C7 | C6 | C5 | 124.9° | 119.4° |
C7 | C6 | C1 | 114.6° | 120.7° |
C21 | C18 | C5 | 113.7° | 109.3° |
C18 | C21 | H7 | 108.6° | 109.1° |
C18 | C21 | H8 | 108.5° | 109.1° |
C21 | C18 | H13 | 108.4° | 109.5° |
C21 | C18 | H14 | 108.4° | 109.5° |
C5 | C6 | C1 | 120.4° | 119.9° |
C6 | C5 | C18 | 126.4° | 119.8° |
C6 | C5 | C4 | 120.8° | 120.1° |
C6 | C1 | C2 | 119.1° | 119.4° |
C6 | C1 | H17 | 120.4° | 120.3° |
C18 | C5 | C4 | 112.8° | 120.1° |
C5 | C18 | H13 | 108.4° | 109.4° |
C5 | C18 | H14 | 108.4° | 109.5° |
C5 | C4 | C3 | 118.9° | 119.8° |
C5 | C4 | H1 | 120.6° | 120.1° |
C1 | C2 | C3 | 120.4° | 120.3° |
C1 | C2 | H16 | 119.8° | 119.9° |
C2 | C1 | H17 | 120.4° | 120.3° |
C4 | C3 | C2 | 120.3° | 120.5° |
C3 | C4 | H1 | 120.5° | 120.1° |
C4 | C3 | H15 | 119.8° | 119.8° |
C2 | C3 | H15 | 119.8° | 119.7° |
C3 | C2 | H16 | 119.8° | 119.8° |
H4 | C20 | H5 | 109.5° | 109.5° |
H4 | C20 | H6 | 109.4° | 109.5° |
H5 | C20 | H6 | 109.5° | 109.5° |
H7 | C21 | H8 | 109.5° | 109.1° |
H9 | C2' | H10 | 109.5° | 109.3° |
H11 | C1' | H12 | 109.5° | 108.3° |
H13 | C18 | H14 | 109.5° | 109.6° |
H18 | C19 | H19 | 109.5° | 109.5° |
H18 | C19 | H20 | 109.5° | 109.5° |
H19 | C19 | H20 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C9 | C10 | C8 | 164.7° | 180.0° |
C19 | C9 | C10 | C11 | 165.0° | 180.0° |
C19 | C9 | C8 | C7 | 88.8° | 68.0° |
C19 | C9 | C8 | H2 | 91.2° | 112.0° |
C19 | C9 | C10 | H3 | 15.0° | 0.0° |
C9 | C19 | H18 | H19 | 120.0° | 120.0° |
C9 | C19 | H18 | H20 | 120.0° | 120.0° |
C9 | C19 | H19 | H20 | 120.0° | 119.9° |
C9 | C10 | C11 | H3 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 140.9° | 180.0° |
C10 | C9 | C8 | C7 | 106.0° | 111.9° |
C10 | C9 | C8 | H2 | 74.0° | 68.1° |
C10 | C9 | C19 | H18 | 180.0° | 89.6° |
C10 | C9 | C19 | H19 | 60.0° | 150.3° |
C10 | C9 | C19 | H20 | 60.0° | 30.4° |
C9 | C10 | C11 | H21 | 39.1° | 0.0° |
C11 | C10 | C9 | C8 | 0.3° | 0.0° |
C10 | C11 | C12 | H21 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 179.6° | 179.9° |
C10 | C11 | C12 | H22 | 0.5° | 0.0° |
C9 | C8 | C7 | H2 | 180.0° | 180.0° |
C9 | C8 | C7 | C2' | 0.1° | 1.4° |
C9 | C8 | C7 | C6 | 179.7° | 178.6° |
C8 | C9 | C10 | H3 | 179.7° | 180.0° |
C8 | C9 | C19 | H18 | 14.6° | 90.4° |
C8 | C9 | C19 | H19 | 134.7° | 29.7° |
C8 | C9 | C19 | H20 | 105.4° | 149.6° |
C11 | C12 | C13 | H22 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 120.3° | 180.0° |
C11 | C12 | C13 | C20 | 58.3° | 0.0° |
C12 | C11 | C10 | H3 | 39.0° | 0.0° |
C12 | C13 | C14 | C20 | 178.6° | 180.0° |
C12 | C13 | C14 | C15 | 179.5° | 171.5° |
C12 | C13 | C20 | H4 | 180.0° | 95.2° |
C12 | C13 | C20 | H5 | 60.0° | 144.8° |
C12 | C13 | C20 | H6 | 60.0° | 24.8° |
C13 | C12 | C11 | H21 | 0.4° | 0.0° |
C12 | C13 | C14 | H23 | 0.5° | 8.5° |
C13 | C14 | C15 | H23 | 180.0° | 180.0° |
C13 | C14 | C15 | O2 | 123.7° | 6.3° |
C13 | C14 | C15 | O1 | 56.9° | 173.7° |
C14 | C13 | C20 | H4 | 1.5° | 84.8° |
C14 | C13 | C20 | H5 | 121.5° | 35.2° |
C14 | C13 | C20 | H6 | 118.5° | 155.1° |
C14 | C13 | C12 | H22 | 59.7° | 0.0° |
C15 | C14 | C13 | C20 | 0.9° | 8.5° |
C14 | C15 | O2 | O1 | 179.4° | 180.0° |
C14 | C15 | O1 | H24 | 179.4° | 180.0° |
C13 | C20 | H4 | H5 | 120.0° | 120.0° |
C13 | C20 | H4 | H6 | 120.0° | 120.0° |
C13 | C20 | H5 | H6 | 120.0° | 119.9° |
C20 | C13 | C12 | H22 | 121.7° | 180.0° |
C20 | C13 | C14 | H23 | 179.1° | 171.5° |
O2 | C15 | C14 | H23 | 56.3° | 173.7° |
O2 | C15 | O1 | H24 | 0.0° | 0.0° |
O1 | C15 | C14 | H23 | 123.1° | 6.3° |
C2' | C1' | C21 | H11 | 120.9° | 121.2° |
C2' | C1' | C21 | H12 | 120.8° | 121.3° |
C1' | C2' | C7 | C8 | 112.6° | 98.5° |
C1' | C2' | C7 | H9 | 120.6° | 120.2° |
C1' | C2' | C7 | H10 | 120.6° | 120.2° |
C1' | C2' | C7 | C6 | 67.1° | 81.5° |
C2' | C1' | C21 | C18 | 75.1° | 71.2° |
C2' | C1' | C21 | H7 | 45.5° | 49.3° |
C2' | C1' | C21 | H8 | 164.4° | 168.3° |
C1' | C2' | H9 | H10 | 118.1° | 119.6° |
C2' | C1' | H11 | H12 | 117.5° | 117.7° |
C21 | C1' | C2' | C7 | 67.4° | 64.6° |
C1' | C21 | C18 | H7 | 120.6° | 120.5° |
C1' | C21 | C18 | H8 | 120.5° | 120.4° |
C1' | C21 | C18 | C5 | 75.5° | 87.1° |
C1' | C21 | H7 | H8 | 118.3° | 119.0° |
C21 | C1' | C2' | H9 | 172.0° | 55.6° |
C21 | C1' | C2' | H10 | 53.2° | 175.2° |
C21 | C1' | H11 | H12 | 117.4° | 117.7° |
C1' | C21 | C18 | H13 | 163.9° | 32.8° |
C1' | C21 | C18 | H14 | 45.1° | 152.9° |
C8 | C7 | C2' | C6 | 179.7° | 180.0° |
C8 | C7 | C6 | C5 | 130.1° | 114.6° |
C8 | C7 | C6 | C1 | 52.6° | 66.8° |
C8 | C7 | C2' | H9 | 8.0° | 141.4° |
C8 | C7 | C2' | H10 | 126.8° | 21.7° |
C2' | C7 | C6 | C5 | 49.6° | 65.4° |
C2' | C7 | C6 | C1 | 127.7° | 113.2° |
C2' | C7 | C8 | H2 | 179.9° | 178.6° |
C7 | C2' | H9 | H10 | 118.1° | 119.7° |
C7 | C2' | C1' | H11 | 171.8° | 56.5° |
C7 | C2' | C1' | H12 | 53.4° | 174.1° |
C7 | C6 | C5 | C1 | 177.1° | 178.6° |
C7 | C6 | C5 | C18 | 1.7° | 4.5° |
C7 | C6 | C5 | C4 | 176.7° | 176.9° |
C7 | C6 | C1 | C2 | 178.2° | 177.7° |
C6 | C7 | C8 | H2 | 0.4° | 1.4° |
C6 | C7 | C2' | H9 | 172.3° | 38.6° |
C6 | C7 | C2' | H10 | 53.5° | 158.3° |
C7 | C6 | C1 | H17 | 1.8° | 2.5° |
C21 | C18 | C5 | C6 | 53.3° | 69.6° |
C21 | C18 | C5 | H13 | 120.6° | 119.9° |
C21 | C18 | C5 | H14 | 120.6° | 120.0° |
C21 | C18 | C5 | C4 | 125.2° | 111.8° |
C18 | C21 | H7 | H8 | 118.3° | 119.0° |
C18 | C21 | C1' | H11 | 164.1° | 50.0° |
C18 | C21 | C1' | H12 | 45.8° | 167.5° |
C21 | C18 | H13 | H14 | 118.1° | 120.1° |
C6 | C5 | C18 | C4 | 178.5° | 178.6° |
C5 | C6 | C1 | C2 | 0.7° | 0.8° |
C6 | C5 | C4 | C3 | 1.2° | 1.1° |
C6 | C5 | C4 | H1 | 178.8° | 178.6° |
C6 | C5 | C18 | H13 | 174.0° | 50.3° |
C6 | C5 | C18 | H14 | 67.3° | 170.4° |
C5 | C6 | C1 | H17 | 179.2° | 178.9° |
C1 | C6 | C5 | C18 | 178.8° | 177.0° |
C1 | C6 | C5 | C4 | 0.4° | 1.6° |
C6 | C1 | C2 | H17 | 180.0° | 179.8° |
C6 | C1 | C2 | C3 | 1.1° | 0.5° |
C6 | C1 | C2 | H16 | 178.9° | 180.0° |
C18 | C5 | C4 | C3 | 179.8° | 177.5° |
C18 | C5 | C4 | H1 | 0.2° | 2.8° |
C5 | C18 | C21 | H7 | 45.1° | 33.4° |
C5 | C18 | C21 | H8 | 164.0° | 152.5° |
C5 | C18 | H13 | H14 | 118.1° | 120.1° |
C5 | C4 | C3 | H1 | 180.0° | 179.7° |
C5 | C4 | C3 | C2 | 0.8° | 0.2° |
C4 | C5 | C18 | H13 | 4.5° | 128.3° |
C4 | C5 | C18 | H14 | 114.2° | 8.2° |
C5 | C4 | C3 | H15 | 179.1° | 179.8° |
C1 | C2 | C3 | C4 | 0.3° | 1.0° |
C1 | C2 | C3 | H16 | 180.0° | 179.5° |
C1 | C2 | C3 | H15 | 179.7° | 178.9° |
C4 | C3 | C2 | H15 | 180.0° | 180.0° |
C4 | C3 | C2 | H16 | 179.7° | 179.5° |
C2 | C3 | C4 | H1 | 179.2° | 179.9° |
C3 | C2 | C1 | H17 | 178.9° | 179.7° |
H1 | C4 | C3 | H15 | 0.9° | 0.0° |
H3 | C10 | C11 | H21 | 140.9° | 180.0° |
H4 | C20 | H5 | H6 | 120.0° | 120.1° |
H7 | C21 | C1' | H11 | 75.3° | 170.5° |
H7 | C21 | C1' | H12 | 166.3° | 72.0° |
H7 | C21 | C18 | H13 | 75.6° | 153.3° |
H7 | C21 | C18 | H14 | 165.7° | 86.6° |
H8 | C21 | C1' | H11 | 43.6° | 70.5° |
H8 | C21 | C1' | H12 | 74.8° | 47.1° |
H8 | C21 | C18 | H13 | 43.3° | 87.7° |
H8 | C21 | C18 | H14 | 75.4° | 32.5° |
H9 | C2' | C1' | H11 | 51.2° | 176.7° |
H9 | C2' | C1' | H12 | 67.2° | 65.7° |
H10 | C2' | C1' | H11 | 67.6° | 63.6° |
H10 | C2' | C1' | H12 | 174.0° | 53.9° |
H15 | C3 | C2 | H16 | 0.3° | 0.6° |
H16 | C2 | C1 | H17 | 1.1° | 0.2° |
H18 | C19 | H19 | H20 | 119.9° | 120.0° |
H21 | C11 | C12 | H22 | 179.5° | 180.0° |