KSD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | O2 | sing | 1.43Å | 1.40Å | |
O2 | C19 | sing | 1.36Å | 1.41Å | |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
N1 | C23 | sing | 1.47Å | 1.47Å | |
N1 | C24 | sing | 1.47Å | 1.46Å | |
C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C1 | sing | 1.51Å | 1.53Å | |
C26 | C24 | sing | 1.53Å | 1.53Å | |
C23 | C18 | sing | 1.51Å | 1.55Å | |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.51Å | 1.53Å | |
C14 | O1 | sing | 1.43Å | 1.41Å | |
C14 | C6 | sing | 1.51Å | 1.54Å | |
C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | O1 | sing | 1.36Å | 1.43Å | |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C2 | sing | 1.48Å | 1.53Å | |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | O3 | sing | 1.36Å | 1.41Å | |
C25 | O4 | doub | 1.21Å | 1.29Å | |
C25 | O5 | sing | 1.34Å | 1.27Å | |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
O3 | C22 | sing | 1.43Å | 1.40Å | |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
N1 | H13 | sing | 1.01Å | 1.00Å | |
C3 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C20 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C24 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H27 | sing | 1.09Å | 1.10Å | |
C26 | H28 | sing | 1.09Å | 1.10Å | |
C26 | H29 | sing | 1.09Å | 1.10Å | |
O5 | H30 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | O2 | C19 | 117.8° | 117.0° |
O2 | C21 | H18 | 109.5° | 109.4° |
O2 | C21 | H19 | 109.4° | 109.4° |
O2 | C21 | H20 | 109.5° | 109.4° |
O2 | C19 | C20 | 121.8° | 120.0° |
O2 | C19 | C18 | 117.9° | 120.0° |
C20 | C19 | C18 | 120.2° | 120.0° |
C19 | C20 | C15 | 119.8° | 120.0° |
C19 | C20 | H17 | 120.1° | 120.0° |
C19 | C18 | C23 | 119.5° | 120.0° |
C19 | C18 | C17 | 119.9° | 120.0° |
C23 | N1 | C24 | 107.6° | 111.0° |
N1 | C23 | C18 | 114.6° | 109.5° |
C23 | N1 | H13 | 110.0° | 111.0° |
N1 | C23 | H24 | 108.2° | 109.5° |
N1 | C23 | H25 | 108.2° | 109.5° |
N1 | C24 | C26 | 112.5° | 109.4° |
N1 | C24 | C25 | 109.1° | 109.5° |
C24 | N1 | H13 | 109.9° | 111.0° |
N1 | C24 | H26 | 108.9° | 109.4° |
C20 | C15 | O1 | 121.8° | 120.0° |
C20 | C15 | C16 | 119.9° | 120.0° |
C15 | C20 | H17 | 120.1° | 120.0° |
C13 | C1 | C6 | 118.0° | 120.1° |
C13 | C1 | C2 | 122.3° | 120.0° |
C1 | C13 | H10 | 109.5° | 109.4° |
C1 | C13 | H11 | 109.5° | 109.5° |
C1 | C13 | H12 | 109.5° | 109.5° |
C26 | C24 | C25 | 110.1° | 109.5° |
C26 | C24 | H26 | 108.1° | 109.5° |
C24 | C26 | H27 | 109.5° | 109.5° |
C24 | C26 | H28 | 109.4° | 109.4° |
C24 | C26 | H29 | 109.4° | 109.5° |
C23 | C18 | C17 | 120.6° | 120.0° |
C18 | C23 | H24 | 108.2° | 109.4° |
C18 | C23 | H25 | 108.2° | 109.5° |
C18 | C17 | C16 | 120.0° | 120.0° |
C18 | C17 | O3 | 119.4° | 120.0° |
C24 | C25 | O4 | 121.7° | 120.0° |
C24 | C25 | O5 | 117.3° | 120.0° |
C25 | C24 | H26 | 108.0° | 109.5° |
O1 | C14 | C6 | 105.0° | 109.5° |
C14 | O1 | C15 | 117.1° | 117.0° |
O1 | C14 | H2 | 110.6° | 109.5° |
O1 | C14 | H3 | 110.6° | 109.4° |
C14 | C6 | C1 | 119.9° | 120.0° |
C14 | C6 | C5 | 118.9° | 119.9° |
C6 | C14 | H2 | 110.6° | 109.5° |
C6 | C14 | H3 | 110.6° | 109.5° |
C9 | C10 | C11 | 119.4° | 120.3° |
C10 | C9 | C8 | 120.1° | 120.1° |
C10 | C9 | H7 | 120.0° | 120.0° |
C9 | C10 | H8 | 120.3° | 119.8° |
C10 | C11 | C12 | 121.1° | 120.1° |
C10 | C11 | H5 | 119.5° | 120.0° |
C11 | C10 | H8 | 120.3° | 119.9° |
C9 | C8 | C7 | 120.4° | 119.9° |
C9 | C8 | H6 | 119.8° | 120.0° |
C8 | C9 | H7 | 119.9° | 120.0° |
C11 | C12 | C7 | 119.0° | 119.9° |
C12 | C11 | H5 | 119.4° | 119.9° |
C11 | C12 | H9 | 120.5° | 120.1° |
O1 | C15 | C16 | 118.3° | 120.0° |
C15 | C16 | C17 | 120.1° | 120.0° |
C15 | C16 | H16 | 119.9° | 120.0° |
C6 | C1 | C2 | 119.7° | 119.9° |
C1 | C6 | C5 | 121.1° | 120.1° |
C1 | C2 | C7 | 121.1° | 120.2° |
C1 | C2 | C3 | 119.2° | 119.7° |
C8 | C7 | C12 | 120.0° | 119.8° |
C8 | C7 | C2 | 118.6° | 120.2° |
C7 | C8 | H6 | 119.8° | 120.1° |
C12 | C7 | C2 | 121.4° | 120.1° |
C7 | C12 | H9 | 120.5° | 120.1° |
C7 | C2 | C3 | 119.7° | 120.1° |
C6 | C5 | C4 | 118.8° | 120.2° |
C6 | C5 | H4 | 120.6° | 119.9° |
C16 | C17 | O3 | 120.5° | 120.0° |
C17 | C16 | H16 | 119.9° | 120.0° |
C17 | O3 | C22 | 115.8° | 117.0° |
O4 | C25 | O5 | 121.0° | 120.0° |
C25 | O5 | H30 | 109.5° | 117.0° |
C2 | C3 | C4 | 120.7° | 119.9° |
C2 | C3 | H15 | 119.6° | 120.1° |
O3 | C22 | H21 | 109.5° | 109.5° |
O3 | C22 | H22 | 109.5° | 109.5° |
O3 | C22 | H23 | 109.5° | 109.5° |
C5 | C4 | C3 | 120.4° | 120.1° |
C5 | C4 | H1 | 119.8° | 120.0° |
C4 | C5 | H4 | 120.6° | 119.9° |
C3 | C4 | H1 | 119.8° | 119.9° |
C4 | C3 | H15 | 119.7° | 120.0° |
H2 | C14 | H3 | 109.4° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.5° |
H10 | C13 | H12 | 109.4° | 109.4° |
H11 | C13 | H12 | 109.5° | 109.5° |
H18 | C21 | H19 | 109.5° | 109.5° |
H18 | C21 | H20 | 109.5° | 109.5° |
H19 | C21 | H20 | 109.5° | 109.5° |
H21 | C22 | H22 | 109.4° | 109.5° |
H21 | C22 | H23 | 109.5° | 109.5° |
H22 | C22 | H23 | 109.5° | 109.4° |
H24 | C23 | H25 | 109.4° | 109.5° |
H27 | C26 | H28 | 109.5° | 109.5° |
H27 | C26 | H29 | 109.5° | 109.5° |
H28 | C26 | H29 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | O2 | C19 | C20 | 42.7° | 0.1° |
C21 | O2 | C19 | C18 | 138.8° | 179.5° |
O2 | C21 | H18 | H19 | 120.0° | 120.0° |
O2 | C21 | H18 | H20 | 120.0° | 119.9° |
O2 | C21 | H19 | H20 | 120.0° | 119.9° |
O2 | C19 | C20 | C18 | 178.4° | 179.6° |
O2 | C19 | C20 | C15 | 178.9° | 180.0° |
O2 | C19 | C18 | C23 | 1.7° | 0.2° |
O2 | C19 | C18 | C17 | 179.5° | 179.8° |
O2 | C19 | C20 | H17 | 1.1° | 0.4° |
C19 | O2 | C21 | H18 | 180.0° | 180.0° |
C19 | O2 | C21 | H19 | 60.0° | 60.0° |
C19 | O2 | C21 | H20 | 60.0° | 60.1° |
C19 | C20 | C15 | H17 | 180.0° | 179.6° |
C20 | C19 | C18 | C23 | 179.8° | 179.8° |
C20 | C19 | C18 | C17 | 1.1° | 0.2° |
C19 | C20 | C15 | O1 | 179.5° | 179.8° |
C19 | C20 | C15 | C16 | 0.6° | 0.4° |
C19 | C18 | C23 | N1 | 81.6° | 90.0° |
C18 | C19 | C20 | C15 | 0.5° | 0.4° |
C19 | C18 | C23 | C17 | 178.7° | 180.0° |
C19 | C18 | C17 | C16 | 0.5° | NaN° |
C19 | C18 | C17 | O3 | 179.8° | 180.0° |
C18 | C19 | C20 | H17 | 179.5° | 180.0° |
C19 | C18 | C23 | H24 | 157.6° | 150.0° |
C19 | C18 | C23 | H25 | 39.2° | 30.0° |
C23 | N1 | C24 | H13 | 119.7° | 124.0° |
C23 | N1 | C24 | C26 | 158.8° | 85.0° |
N1 | C23 | C18 | H24 | 120.8° | 120.0° |
N1 | C23 | C18 | H25 | 120.8° | 120.0° |
N1 | C23 | C18 | C17 | 99.7° | 90.0° |
C23 | N1 | C24 | C25 | 78.7° | 155.0° |
N1 | C23 | H24 | H25 | 117.7° | 120.0° |
C23 | N1 | C24 | H26 | 38.9° | 35.0° |
N1 | C24 | C26 | C25 | 121.9° | 120.0° |
N1 | C24 | C26 | H26 | 120.3° | 119.9° |
C24 | N1 | C23 | C18 | 127.1° | 180.0° |
N1 | C24 | C25 | H26 | 118.2° | 120.0° |
N1 | C24 | C25 | O4 | 22.0° | 0.0° |
N1 | C24 | C25 | O5 | 157.4° | 180.0° |
C24 | N1 | C23 | H24 | 6.3° | 60.0° |
C24 | N1 | C23 | H25 | 112.2° | 60.0° |
N1 | C24 | C26 | H27 | 180.0° | 60.0° |
N1 | C24 | C26 | H28 | 60.0° | 180.0° |
N1 | C24 | C26 | H29 | 60.0° | 60.1° |
C20 | C15 | O1 | C14 | 25.5° | 0.2° |
C20 | C15 | O1 | C16 | 179.0° | 179.8° |
C20 | C15 | C16 | C17 | 1.1° | 0.2° |
C20 | C15 | C16 | H16 | 178.9° | 179.7° |
C13 | C1 | C6 | C14 | 0.6° | 0.1° |
C13 | C1 | C6 | C2 | 179.8° | 179.7° |
C13 | C1 | C2 | C7 | 0.2° | 0.0° |
C13 | C1 | C6 | C5 | 179.4° | 180.0° |
C13 | C1 | C2 | C3 | 179.0° | 180.0° |
C1 | C13 | H10 | H11 | 120.0° | 120.0° |
C1 | C13 | H10 | H12 | 120.0° | 119.9° |
C1 | C13 | H11 | H12 | 120.0° | 120.0° |
C26 | C24 | C25 | H26 | 117.9° | 120.0° |
C26 | C24 | C25 | O4 | 102.0° | 120.0° |
C26 | C24 | C25 | O5 | 78.6° | 60.1° |
C26 | C24 | N1 | H13 | 81.5° | 151.0° |
C24 | C26 | H27 | H28 | 120.0° | 120.0° |
C24 | C26 | H27 | H29 | 120.0° | 120.0° |
C24 | C26 | H28 | H29 | 120.0° | 119.9° |
C23 | C18 | C17 | C16 | 179.2° | 180.0° |
C23 | C18 | C17 | O3 | 1.1° | 0.1° |
C18 | C23 | N1 | H13 | 7.3° | 56.0° |
C18 | C23 | H24 | H25 | 117.6° | 120.0° |
C18 | C17 | C16 | C15 | 0.6° | NaN° |
C18 | C17 | C16 | O3 | 179.6° | 180.0° |
C18 | C17 | O3 | C22 | 155.8° | 180.0° |
C18 | C17 | C16 | H16 | 179.4° | 179.9° |
C17 | C18 | C23 | H24 | 21.1° | 30.0° |
C17 | C18 | C23 | H25 | 139.5° | 150.0° |
C24 | C25 | O4 | O5 | 179.4° | 179.9° |
C25 | C24 | N1 | H13 | 41.0° | 31.0° |
C25 | C24 | C26 | H27 | 58.1° | 180.0° |
C25 | C24 | C26 | H28 | 61.9° | 60.0° |
C25 | C24 | C26 | H29 | 178.1° | 60.0° |
C24 | C25 | O5 | H30 | 179.4° | 180.0° |
O1 | C14 | C6 | H2 | 119.3° | 120.0° |
O1 | C14 | C6 | H3 | 119.3° | 119.9° |
C14 | O1 | C15 | C16 | 155.5° | 180.0° |
O1 | C14 | C6 | C1 | 161.5° | 179.9° |
O1 | C14 | C6 | C5 | 18.5° | 0.0° |
O1 | C14 | H2 | H3 | 122.0° | 120.0° |
C6 | C14 | O1 | C15 | 159.8° | 180.0° |
C14 | C6 | C1 | C5 | 180.0° | 179.9° |
C14 | C6 | C1 | C2 | 179.6° | 179.7° |
C14 | C6 | C5 | C4 | 179.9° | 180.0° |
C6 | C14 | H2 | H3 | 122.1° | 120.0° |
C14 | C6 | C5 | H4 | 0.1° | 0.1° |
C9 | C10 | C11 | H8 | 180.0° | 179.9° |
C10 | C9 | C8 | H7 | 180.0° | 179.2° |
C9 | C10 | C11 | C12 | 1.3° | 0.2° |
C10 | C9 | C8 | C7 | 0.3° | 0.8° |
C9 | C10 | C11 | H5 | 178.7° | 179.7° |
C10 | C9 | C8 | H6 | 179.7° | 179.8° |
C11 | C10 | C9 | C8 | 0.9° | 0.4° |
C10 | C11 | C12 | H5 | 180.0° | 179.6° |
C10 | C11 | C12 | C7 | 1.1° | 0.4° |
C11 | C10 | C9 | H7 | 179.1° | 179.7° |
C10 | C11 | C12 | H9 | 178.8° | 179.7° |
C9 | C8 | C7 | H6 | 180.0° | 179.4° |
C9 | C8 | C7 | C12 | 0.1° | 0.5° |
C9 | C8 | C7 | C2 | 178.6° | 179.5° |
C8 | C9 | C10 | H8 | 179.1° | 179.5° |
C11 | C12 | C7 | C8 | 0.5° | 0.1° |
C11 | C12 | C7 | H9 | 180.0° | 179.9° |
C11 | C12 | C7 | C2 | 178.2° | 179.9° |
C12 | C11 | C10 | H8 | 178.6° | 179.9° |
O1 | C15 | C16 | C17 | 179.9° | 180.0° |
C15 | O1 | C14 | H2 | 80.9° | 60.0° |
C15 | O1 | C14 | H3 | 40.5° | 60.1° |
O1 | C15 | C16 | H16 | 0.1° | 0.1° |
O1 | C15 | C20 | H17 | 0.4° | 0.1° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | O3 | 179.1° | 180.0° |
C16 | C15 | C20 | H17 | 179.4° | 180.0° |
C6 | C1 | C2 | C7 | 179.6° | 179.7° |
C6 | C1 | C2 | C3 | 0.8° | 0.3° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C1 | C6 | C14 | H2 | 79.1° | 60.0° |
C1 | C6 | C14 | H3 | 42.2° | 60.0° |
C1 | C6 | C5 | H4 | 179.9° | 180.0° |
C6 | C1 | C13 | H10 | 90.1° | 92.9° |
C6 | C1 | C13 | H11 | 149.9° | 147.1° |
C6 | C1 | C13 | H12 | 29.9° | 27.1° |
C1 | C2 | C7 | C8 | 111.0° | 123.9° |
C1 | C2 | C7 | C12 | 67.7° | 56.1° |
C1 | C2 | C7 | C3 | 178.8° | 179.9° |
C2 | C1 | C6 | C5 | 0.4° | 0.3° |
C1 | C2 | C3 | C4 | 1.0° | 0.1° |
C2 | C1 | C13 | H10 | 90.1° | 86.8° |
C2 | C1 | C13 | H11 | 29.9° | 33.2° |
C2 | C1 | C13 | H12 | 149.9° | 153.3° |
C1 | C2 | C3 | H15 | 179.0° | 180.0° |
C8 | C7 | C12 | C2 | 178.7° | 180.0° |
C8 | C7 | C2 | C3 | 67.7° | 56.0° |
C7 | C8 | C9 | H7 | 179.7° | 180.0° |
C8 | C7 | C12 | H9 | 179.5° | 180.0° |
C12 | C7 | C2 | C3 | 113.5° | 124.0° |
C7 | C12 | C11 | H5 | 178.9° | 180.0° |
C12 | C7 | C8 | H6 | 179.9° | 179.9° |
C7 | C2 | C3 | C4 | 179.8° | 180.0° |
C2 | C7 | C8 | H6 | 1.3° | 0.1° |
C2 | C7 | C12 | H9 | 1.8° | 0.0° |
C7 | C2 | C3 | H15 | 0.2° | 0.1° |
C6 | C5 | C4 | H4 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.3° | 0.2° |
C6 | C5 | C4 | H1 | 179.7° | 180.0° |
C5 | C6 | C14 | H2 | 100.8° | 120.0° |
C5 | C6 | C14 | H3 | 137.8° | 119.9° |
C16 | C17 | O3 | C22 | 23.9° | 0.1° |
O3 | C17 | C16 | H16 | 0.9° | 0.0° |
C17 | O3 | C22 | H21 | 180.0° | 59.9° |
C17 | O3 | C22 | H22 | 60.0° | 60.1° |
C17 | O3 | C22 | H23 | 60.0° | 180.0° |
O4 | C25 | C24 | H26 | 140.2° | 120.0° |
O4 | C25 | O5 | H30 | 0.0° | 0.0° |
O5 | C25 | C24 | H26 | 39.2° | 60.0° |
C2 | C3 | C4 | C5 | 0.7° | 0.2° |
C2 | C3 | C4 | H15 | 180.0° | 179.9° |
C2 | C3 | C4 | H1 | 179.3° | 180.0° |
O3 | C22 | H21 | H22 | 120.0° | 120.0° |
O3 | C22 | H21 | H23 | 120.0° | 120.1° |
O3 | C22 | H22 | H23 | 120.0° | 120.0° |
C5 | C4 | C3 | H1 | 180.0° | 179.7° |
C5 | C4 | C3 | H15 | 179.3° | 179.7° |
C3 | C4 | C5 | H4 | 179.7° | 179.7° |
H1 | C4 | C5 | H4 | 0.3° | 0.1° |
H1 | C4 | C3 | H15 | 0.7° | 0.1° |
H5 | C11 | C10 | H8 | 1.4° | 0.4° |
H5 | C11 | C12 | H9 | 1.2° | 0.1° |
H6 | C8 | C9 | H7 | 0.3° | 0.6° |
H7 | C9 | C10 | H8 | 0.9° | 0.2° |
H10 | C13 | H11 | H12 | 120.0° | 120.0° |
H13 | N1 | C23 | H24 | 113.4° | 63.9° |
H13 | N1 | C23 | H25 | 128.1° | 176.0° |
H13 | N1 | C24 | H26 | 158.7° | 89.0° |
H18 | C21 | H19 | H20 | 120.0° | 120.1° |
H21 | C22 | H22 | H23 | 120.0° | 120.0° |
H26 | C24 | C26 | H27 | 59.7° | 60.0° |
H26 | C24 | C26 | H28 | 179.7° | 60.1° |
H26 | C24 | C26 | H29 | 60.3° | 180.0° |
H27 | C26 | H28 | H29 | 120.0° | 120.0° |