Y52
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O2 | sing | 1.45Å | 1.42Å | |
O4 | C3 | doub | 1.22Å | 1.22Å | |
O2 | C3 | sing | 1.35Å | 1.43Å | |
C3 | C5 | sing | 1.47Å | 1.55Å | |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | C5 | sing | 1.48Å | 1.52Å | |
C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.36Å | 1.36Å | |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.51Å | |
C6 | O7 | sing | 1.35Å | 1.39Å | |
S16 | C15 | sing | 1.81Å | 1.77Å | |
S16 | C17 | sing | 1.76Å | 1.78Å | |
C17 | S18 | sing | 1.76Å | 1.67Å | Aromatic |
C17 | N27 | doub | 1.29Å | 1.32Å | Aromatic |
O7 | C8 | sing | 1.45Å | 1.41Å | |
S18 | C19 | sing | 1.76Å | 1.72Å | Aromatic |
N27 | C26 | sing | 1.35Å | 1.40Å | Aromatic |
C19 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
C26 | C25 | sing | 1.41Å | 1.43Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
C25 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | O23 | sing | 1.36Å | 1.43Å | |
O23 | C24 | sing | 1.43Å | 1.47Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O2 | C3 | 114.6° | 117.0° |
O2 | C1 | H1 | 109.5° | 109.5° |
O2 | C1 | H2 | 109.5° | 109.4° |
O2 | C1 | H3 | 109.5° | 109.5° |
O4 | C3 | O2 | 122.6° | 120.0° |
O4 | C3 | C5 | 116.7° | 120.0° |
O2 | C3 | C5 | 120.7° | 120.0° |
C3 | C5 | C9 | 118.9° | 120.0° |
C3 | C5 | C6 | 118.3° | 120.0° |
C10 | C11 | C12 | 119.1° | 120.1° |
C11 | C10 | C9 | 121.4° | 119.9° |
C11 | C10 | H8 | 119.3° | 120.1° |
C10 | C11 | H9 | 120.5° | 119.9° |
C11 | C12 | C13 | 119.3° | 120.2° |
C12 | C11 | H9 | 120.4° | 119.9° |
C11 | C12 | H10 | 120.4° | 119.9° |
C10 | C9 | C5 | 120.5° | 120.2° |
C10 | C9 | C14 | 119.5° | 119.7° |
C9 | C10 | H8 | 119.3° | 120.0° |
C12 | C13 | C14 | 120.9° | 120.1° |
C13 | C12 | H10 | 120.4° | 119.9° |
C12 | C13 | H11 | 119.5° | 119.9° |
C5 | C9 | C14 | 120.0° | 120.1° |
C9 | C5 | C6 | 122.7° | 120.0° |
C9 | C14 | C13 | 119.8° | 119.9° |
C9 | C14 | C15 | 119.1° | 120.0° |
C5 | C6 | O7 | 119.2° | 120.0° |
C5 | C6 | H4 | 120.4° | 120.0° |
C13 | C14 | C15 | 121.1° | 120.1° |
C14 | C13 | H11 | 119.6° | 119.9° |
C14 | C15 | S16 | 109.0° | 109.5° |
C14 | C15 | H12 | 109.6° | 109.4° |
C14 | C15 | H13 | 109.6° | 109.5° |
C6 | O7 | C8 | 109.4° | 117.0° |
O7 | C6 | H4 | 120.4° | 119.9° |
C15 | S16 | C17 | 100.2° | 100.0° |
S16 | C15 | H12 | 109.6° | 109.5° |
S16 | C15 | H13 | 109.6° | 109.5° |
S16 | C17 | S18 | 128.5° | 124.8° |
S16 | C17 | N27 | 124.6° | 124.8° |
S18 | C17 | N27 | 106.9° | 110.4° |
C17 | S18 | C19 | 97.4° | 90.4° |
C17 | N27 | C26 | 117.6° | 117.8° |
O7 | C8 | H5 | 109.5° | 109.5° |
O7 | C8 | H6 | 109.5° | 109.4° |
O7 | C8 | H7 | 109.5° | 109.5° |
S18 | C19 | C26 | 105.5° | 108.4° |
S18 | C19 | C20 | 135.2° | 131.0° |
N27 | C26 | C19 | 112.7° | 112.9° |
N27 | C26 | C25 | 125.9° | 128.7° |
C26 | C19 | C20 | 119.4° | 120.5° |
C19 | C26 | C25 | 121.5° | 118.4° |
C19 | C20 | C21 | 119.8° | 120.2° |
C19 | C20 | H14 | 120.1° | 119.9° |
C26 | C25 | C22 | 118.6° | 120.4° |
C26 | C25 | H19 | 120.7° | 119.8° |
C20 | C21 | C22 | 120.9° | 119.9° |
C21 | C20 | H14 | 120.1° | 119.8° |
C20 | C21 | H15 | 119.6° | 120.0° |
C25 | C22 | C21 | 119.9° | 120.4° |
C25 | C22 | O23 | 122.4° | 119.8° |
C22 | C25 | H19 | 120.7° | 119.8° |
C21 | C22 | O23 | 117.7° | 119.8° |
C22 | C21 | H15 | 119.5° | 120.0° |
C22 | O23 | C24 | 113.2° | 117.0° |
O23 | C24 | H16 | 109.5° | 109.5° |
O23 | C24 | H17 | 109.5° | 109.5° |
O23 | C24 | H18 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H5 | C8 | H6 | 109.5° | 109.5° |
H5 | C8 | H7 | 109.4° | 109.5° |
H6 | C8 | H7 | 109.5° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.5° |
H16 | C24 | H17 | 109.5° | 109.4° |
H16 | C24 | H18 | 109.4° | 109.5° |
H17 | C24 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | O2 | C3 | O4 | 5.2° | 0.0° |
C1 | O2 | C3 | C5 | 175.9° | 180.0° |
O2 | C1 | H1 | H2 | 120.0° | 119.9° |
O2 | C1 | H1 | H3 | 120.0° | 120.0° |
O2 | C1 | H2 | H3 | 120.0° | 120.0° |
O4 | C3 | O2 | C5 | 179.0° | 179.9° |
O4 | C3 | C5 | C9 | 1.7° | 180.0° |
O4 | C3 | C5 | C6 | 179.7° | 0.1° |
O2 | C3 | C5 | C9 | 179.3° | 0.1° |
O2 | C3 | C5 | C6 | 0.7° | 180.0° |
C3 | O2 | C1 | H1 | 180.0° | 60.0° |
C3 | O2 | C1 | H2 | 60.0° | 60.0° |
C3 | O2 | C1 | H3 | 60.0° | 180.0° |
C3 | C5 | C9 | C10 | 90.4° | 74.7° |
C3 | C5 | C9 | C6 | 178.6° | 179.9° |
C3 | C5 | C9 | C14 | 88.3° | 105.1° |
C3 | C5 | C6 | O7 | 179.5° | 180.0° |
C3 | C5 | C6 | H4 | 0.5° | 0.0° |
C10 | C11 | C12 | H9 | 180.0° | 179.9° |
C11 | C10 | C9 | H8 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.0° |
C11 | C10 | C9 | C5 | 179.6° | 180.0° |
C11 | C10 | C9 | C14 | 1.0° | 0.3° |
C10 | C11 | C12 | H10 | 179.8° | 179.9° |
C12 | C11 | C10 | C9 | 0.7° | 0.0° |
C11 | C12 | C13 | H10 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.0° | 0.3° |
C12 | C11 | C10 | H8 | 179.3° | 180.0° |
C11 | C12 | C13 | H11 | 180.0° | 180.0° |
C10 | C9 | C5 | C14 | 178.6° | 179.7° |
C10 | C9 | C5 | C6 | 88.2° | 105.2° |
C10 | C9 | C14 | C13 | 0.8° | 0.5° |
C10 | C9 | C14 | C15 | 179.0° | 179.7° |
C9 | C10 | C11 | H9 | 179.3° | 179.9° |
C12 | C13 | C14 | C9 | 0.3° | 0.5° |
C12 | C13 | C14 | H11 | 180.0° | 179.8° |
C12 | C13 | C14 | C15 | 179.5° | 179.7° |
C13 | C12 | C11 | H9 | 179.8° | 179.9° |
C5 | C9 | C14 | C13 | 179.4° | 179.7° |
C5 | C9 | C14 | C15 | 0.4° | 0.0° |
C9 | C5 | C6 | O7 | 0.9° | 0.1° |
C9 | C5 | C6 | H4 | 179.1° | 180.0° |
C5 | C9 | C10 | H8 | 0.4° | 0.0° |
C14 | C9 | C5 | C6 | 93.2° | 75.0° |
C9 | C14 | C13 | C15 | 179.8° | 179.8° |
C9 | C14 | C15 | S16 | 151.0° | 90.0° |
C14 | C9 | C10 | H8 | 179.0° | 179.8° |
C9 | C14 | C13 | H11 | 179.7° | 179.7° |
C9 | C14 | C15 | H12 | 31.1° | 150.0° |
C9 | C14 | C15 | H13 | 89.0° | 30.0° |
C5 | C6 | O7 | H4 | 180.0° | 180.0° |
C5 | C6 | O7 | C8 | 167.3° | 180.0° |
C13 | C14 | C15 | S16 | 28.8° | 89.8° |
C14 | C13 | C12 | H10 | 180.0° | 179.8° |
C13 | C14 | C15 | H12 | 148.7° | 30.3° |
C13 | C14 | C15 | H13 | 91.2° | 150.2° |
C14 | C15 | S16 | H12 | 119.9° | 120.0° |
C14 | C15 | S16 | H13 | 119.9° | 120.0° |
C14 | C15 | S16 | C17 | 179.2° | 180.0° |
C15 | C14 | C13 | H11 | 0.5° | 0.1° |
C14 | C15 | H12 | H13 | 120.2° | 120.0° |
C6 | O7 | C8 | H5 | 180.0° | 180.0° |
C6 | O7 | C8 | H6 | 60.0° | 60.0° |
C6 | O7 | C8 | H7 | 60.0° | 59.9° |
C15 | S16 | C17 | S18 | 176.7° | 0.0° |
C15 | S16 | C17 | N27 | 2.8° | 179.8° |
S16 | C15 | H12 | H13 | 120.2° | 120.0° |
S16 | C17 | S18 | N27 | 179.5° | 179.8° |
S16 | C17 | S18 | C19 | 179.5° | 180.0° |
S16 | C17 | N27 | C26 | 179.4° | 179.8° |
C17 | S16 | C15 | H12 | 60.8° | 60.0° |
C17 | S16 | C15 | H13 | 59.3° | 60.0° |
S18 | C17 | N27 | C26 | 0.1° | 0.5° |
C17 | S18 | C19 | C26 | 0.0° | 0.0° |
C17 | S18 | C19 | C20 | 179.7° | 180.0° |
N27 | C17 | S18 | C19 | 0.0° | 0.2° |
C17 | N27 | C26 | C19 | 0.1° | 0.5° |
C17 | N27 | C26 | C25 | 179.7° | 179.9° |
C8 | O7 | C6 | H4 | 12.7° | 0.1° |
O7 | C8 | H5 | H6 | 120.0° | 119.9° |
O7 | C8 | H5 | H7 | 120.0° | 120.0° |
O7 | C8 | H6 | H7 | 120.0° | 120.0° |
S18 | C19 | C26 | N27 | 0.1° | 0.3° |
S18 | C19 | C26 | C20 | 179.8° | 180.0° |
S18 | C19 | C26 | C25 | 179.7° | 180.0° |
S18 | C19 | C20 | C21 | 179.9° | 180.0° |
S18 | C19 | C20 | H14 | 0.1° | 0.0° |
N27 | C26 | C19 | C25 | 179.8° | 179.7° |
N27 | C26 | C19 | C20 | 179.7° | 179.7° |
N27 | C26 | C25 | C22 | 179.9° | 179.7° |
N27 | C26 | C25 | H19 | 0.1° | 0.4° |
C26 | C19 | C20 | C21 | 0.1° | 0.0° |
C19 | C26 | C25 | C22 | 0.3° | 0.0° |
C26 | C19 | C20 | H14 | 179.9° | 180.0° |
C19 | C26 | C25 | H19 | 179.7° | 180.0° |
C20 | C19 | C26 | C25 | 0.5° | 0.0° |
C19 | C20 | C21 | H14 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.4° | 0.0° |
C19 | C20 | C21 | H15 | 179.6° | 180.0° |
C26 | C25 | C22 | H19 | 180.0° | 180.0° |
C26 | C25 | C22 | C21 | 0.1° | 0.0° |
C26 | C25 | C22 | O23 | 179.9° | 180.0° |
C20 | C21 | C22 | C25 | 0.5° | 0.0° |
C20 | C21 | C22 | H15 | 180.0° | 179.9° |
C20 | C21 | C22 | O23 | 179.5° | 180.0° |
C25 | C22 | C21 | O23 | 180.0° | 179.9° |
C25 | C22 | O23 | C24 | 163.2° | 180.0° |
C25 | C22 | C21 | H15 | 179.5° | 180.0° |
C21 | C22 | O23 | C24 | 16.8° | 0.1° |
C22 | C21 | C20 | H14 | 179.7° | 180.0° |
C21 | C22 | C25 | H19 | 179.9° | 180.0° |
O23 | C22 | C21 | H15 | 0.4° | 0.1° |
C22 | O23 | C24 | H16 | 180.0° | 180.0° |
C22 | O23 | C24 | H17 | 60.0° | 60.0° |
C22 | O23 | C24 | H18 | 60.0° | 60.0° |
O23 | C22 | C25 | H19 | 0.1° | 0.1° |
O23 | C24 | H16 | H17 | 120.0° | 120.0° |
O23 | C24 | H16 | H18 | 120.0° | 120.1° |
O23 | C24 | H17 | H18 | 120.0° | 120.1° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H5 | C8 | H6 | H7 | 120.0° | 120.1° |
H8 | C10 | C11 | H9 | 0.7° | 0.0° |
H9 | C11 | C12 | H10 | 0.2° | 0.0° |
H10 | C12 | C13 | H11 | 0.0° | 0.0° |
H14 | C20 | C21 | H15 | 0.3° | 0.0° |
H16 | C24 | H17 | H18 | 120.0° | 119.9° |