YCJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O28 | C18 | doub | 1.22Å | 1.22Å | |
C24 | C17 | sing | 1.51Å | 1.49Å | |
C17 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
C12 | N26 | sing | 1.32Å | 1.33Å | Aromatic |
C7 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C18 | sing | 1.48Å | 1.47Å | |
C15 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
C18 | N27 | sing | 1.35Å | 1.38Å | |
C4 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.48Å | 1.45Å | |
C14 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
N26 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
C8 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N27 | C21 | sing | 1.47Å | 1.44Å | |
N27 | C22 | sing | 1.47Å | 1.44Å | |
C21 | C19 | sing | 1.53Å | 1.51Å | |
C19 | C23 | sing | 1.53Å | 1.52Å | |
C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C20 | sing | 1.53Å | 1.51Å | |
C6 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C25 | sing | 1.51Å | 1.50Å | |
C20 | C23 | sing | 1.53Å | 1.52Å | |
C23 | C25 | sing | 1.53Å | 1.52Å | |
C23 | O29 | sing | 1.43Å | 1.42Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C24 | H14 | sing | 1.09Å | 1.10Å | |
C24 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.08Å | 1.08Å | |
C2 | H17 | sing | 1.08Å | 1.08Å | |
C3 | H18 | sing | 1.08Å | 1.08Å | |
C9 | H19 | sing | 1.08Å | 1.08Å | |
C11 | H20 | sing | 1.08Å | 1.08Å | |
C12 | H21 | sing | 1.08Å | 1.08Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
O29 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O28 | C18 | C15 | 118.5° | 120.0° |
O28 | C18 | N27 | 125.0° | 120.0° |
C24 | C17 | C10 | 119.0° | 119.8° |
C24 | C17 | C7 | 121.5° | 119.8° |
C17 | C24 | H13 | 109.5° | 109.5° |
C17 | C24 | H14 | 109.4° | 109.5° |
C17 | C24 | H15 | 109.5° | 109.5° |
C10 | C17 | C7 | 119.5° | 120.4° |
C17 | C10 | C15 | 119.2° | 119.9° |
C17 | C10 | H6 | 120.4° | 120.1° |
C17 | C7 | C4 | 120.8° | 120.4° |
C17 | C7 | H4 | 119.6° | 119.8° |
C10 | C15 | C18 | 114.6° | 120.2° |
C10 | C15 | C13 | 122.4° | 119.6° |
C15 | C10 | H6 | 120.4° | 120.0° |
C12 | C9 | C14 | 117.9° | 119.1° |
C9 | C12 | N26 | 125.3° | 120.9° |
C12 | C9 | H19 | 121.0° | 120.4° |
C9 | C12 | H21 | 117.3° | 119.6° |
C9 | C14 | C13 | 120.4° | 121.0° |
C9 | C14 | C8 | 118.5° | 118.2° |
C14 | C9 | H19 | 121.1° | 120.5° |
C12 | N26 | C11 | 115.6° | 122.0° |
N26 | C12 | H21 | 117.4° | 119.6° |
C7 | C4 | C13 | 120.2° | 120.0° |
C7 | C4 | H1 | 119.9° | 120.0° |
C4 | C7 | H4 | 119.6° | 119.8° |
C18 | C15 | C13 | 123.0° | 120.2° |
C15 | C18 | N27 | 116.6° | 120.0° |
C15 | C13 | C4 | 117.8° | 119.6° |
C15 | C13 | C14 | 125.5° | 120.2° |
C18 | N27 | C21 | 118.8° | 120.6° |
C18 | N27 | C22 | 125.3° | 120.6° |
C4 | C13 | C14 | 116.5° | 120.2° |
C13 | C4 | H1 | 119.9° | 120.0° |
C13 | C14 | C8 | 121.1° | 120.8° |
C14 | C8 | C11 | 119.2° | 119.0° |
C14 | C8 | H5 | 120.4° | 120.5° |
N26 | C11 | C8 | 123.7° | 120.9° |
N26 | C11 | H20 | 118.2° | 119.6° |
C11 | C8 | H5 | 120.4° | 120.5° |
C8 | C11 | H20 | 118.2° | 119.5° |
C2 | C1 | C3 | 119.2° | 120.0° |
C1 | C2 | C5 | 120.7° | 120.0° |
C2 | C1 | H16 | 120.4° | 119.9° |
C1 | C2 | H17 | 119.7° | 120.0° |
C1 | C3 | C6 | 119.6° | 120.0° |
C3 | C1 | H16 | 120.4° | 120.1° |
C1 | C3 | H18 | 120.2° | 119.9° |
C2 | C5 | C16 | 120.6° | 120.0° |
C2 | C5 | H2 | 119.7° | 120.0° |
C5 | C2 | H17 | 119.7° | 120.0° |
C21 | N27 | C22 | 115.9° | 118.7° |
N27 | C21 | C19 | 110.0° | 108.8° |
N27 | C21 | H9 | 109.3° | 109.6° |
N27 | C21 | H10 | 109.3° | 109.7° |
N27 | C22 | C20 | 110.8° | 108.8° |
N27 | C22 | H11 | 109.1° | 109.6° |
N27 | C22 | H12 | 109.2° | 109.7° |
C21 | C19 | C23 | 114.1° | 109.3° |
C19 | C21 | H9 | 109.3° | 109.6° |
C19 | C21 | H10 | 109.3° | 109.6° |
C21 | C19 | H22 | 108.3° | 109.5° |
C21 | C19 | H23 | 108.3° | 109.5° |
C19 | C23 | C20 | 113.6° | 109.6° |
C19 | C23 | C25 | 110.8° | 109.5° |
C19 | C23 | O29 | 106.8° | 109.4° |
C23 | C19 | H22 | 108.3° | 109.5° |
C23 | C19 | H23 | 108.3° | 109.5° |
C3 | C6 | C16 | 121.7° | 120.0° |
C3 | C6 | H3 | 119.2° | 120.0° |
C6 | C3 | H18 | 120.2° | 120.1° |
C5 | C16 | C6 | 118.3° | 120.0° |
C5 | C16 | C25 | 121.2° | 120.0° |
C16 | C5 | H2 | 119.7° | 120.0° |
C22 | C20 | C23 | 110.8° | 109.3° |
C22 | C20 | H7 | 109.2° | 109.5° |
C22 | C20 | H8 | 109.2° | 109.4° |
C20 | C22 | H11 | 109.2° | 109.6° |
C20 | C22 | H12 | 109.1° | 109.6° |
C6 | C16 | C25 | 120.5° | 120.0° |
C16 | C6 | H3 | 119.1° | 120.0° |
C16 | C25 | C23 | 114.4° | 109.5° |
C16 | C25 | H24 | 108.2° | 109.5° |
C16 | C25 | H25 | 108.2° | 109.5° |
C20 | C23 | C25 | 113.0° | 109.5° |
C20 | C23 | O29 | 104.6° | 109.5° |
C23 | C20 | H7 | 109.1° | 109.6° |
C23 | C20 | H8 | 109.1° | 109.5° |
C25 | C23 | O29 | 107.4° | 109.4° |
C23 | C25 | H24 | 108.2° | 109.4° |
C23 | C25 | H25 | 108.2° | 109.5° |
C23 | O29 | H26 | 109.5° | 114.0° |
H7 | C20 | H8 | 109.4° | 109.5° |
H9 | C21 | H10 | 109.5° | 109.5° |
H11 | C22 | H12 | 109.5° | 109.5° |
H13 | C24 | H14 | 109.5° | 109.4° |
H13 | C24 | H15 | 109.4° | 109.4° |
H14 | C24 | H15 | 109.5° | 109.5° |
H22 | C19 | H23 | 109.5° | 109.5° |
H24 | C25 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O28 | C18 | C15 | C10 | 77.3° | 124.3° |
O28 | C18 | C15 | N27 | 179.8° | 179.8° |
O28 | C18 | C15 | C13 | 101.1° | 56.3° |
O28 | C18 | N27 | C21 | 9.4° | 3.6° |
O28 | C18 | N27 | C22 | 168.5° | 176.3° |
C24 | C17 | C10 | C7 | 179.8° | 179.2° |
C24 | C17 | C10 | C15 | 179.1° | 180.0° |
C24 | C17 | C7 | C4 | 179.0° | 179.8° |
C24 | C17 | C7 | H4 | 1.0° | 0.3° |
C24 | C17 | C10 | H6 | 0.9° | 0.1° |
C17 | C24 | H13 | H14 | 120.0° | 120.0° |
C17 | C24 | H13 | H15 | 120.0° | 120.0° |
C17 | C24 | H14 | H15 | 120.0° | 120.0° |
C17 | C10 | C15 | H6 | 180.0° | 179.9° |
C10 | C17 | C7 | C4 | 1.2° | 0.6° |
C17 | C10 | C15 | C18 | 179.6° | 180.0° |
C17 | C10 | C15 | C13 | 2.1° | 0.6° |
C10 | C17 | C7 | H4 | 178.7° | 179.4° |
C10 | C17 | C24 | H13 | 89.9° | 89.9° |
C10 | C17 | C24 | H14 | 150.1° | 150.1° |
C10 | C17 | C24 | H15 | 30.1° | 30.0° |
C7 | C17 | C10 | C15 | 0.7° | 0.9° |
C17 | C7 | C4 | H4 | 180.0° | 180.0° |
C17 | C7 | C4 | C13 | 1.8° | 0.0° |
C17 | C7 | C4 | H1 | 178.2° | 179.8° |
C7 | C17 | C10 | H6 | 179.3° | 179.2° |
C7 | C17 | C24 | H13 | 89.9° | 89.2° |
C7 | C17 | C24 | H14 | 30.1° | 30.8° |
C7 | C17 | C24 | H15 | 150.1° | 150.8° |
C10 | C15 | C18 | C13 | 178.3° | 179.4° |
C10 | C15 | C18 | N27 | 102.6° | 55.9° |
C10 | C15 | C13 | C4 | 1.5° | 0.1° |
C10 | C15 | C13 | C14 | 173.8° | 180.0° |
C12 | C9 | C14 | H19 | 180.0° | 179.2° |
C9 | C12 | N26 | H21 | 180.0° | 179.2° |
C12 | C9 | C14 | C13 | 176.8° | 179.5° |
C12 | C9 | C14 | C8 | 0.8° | 0.5° |
C9 | C12 | N26 | C11 | 0.2° | 0.5° |
C14 | C9 | C12 | N26 | 0.0° | 0.8° |
C9 | C14 | C13 | C15 | 25.2° | 124.6° |
C9 | C14 | C13 | C4 | 150.1° | 55.3° |
C9 | C14 | C13 | C8 | 175.9° | 180.0° |
C9 | C14 | C8 | C11 | 1.2° | 0.0° |
C9 | C14 | C8 | H5 | 178.8° | 179.7° |
C14 | C9 | C12 | H21 | 180.0° | 179.9° |
C12 | N26 | C11 | C8 | 0.2° | 0.0° |
N26 | C12 | C9 | H19 | 179.9° | 180.0° |
C12 | N26 | C11 | H20 | 179.7° | 180.0° |
C7 | C4 | C13 | C15 | 0.4° | 0.2° |
C7 | C4 | C13 | H1 | 180.0° | 179.8° |
C7 | C4 | C13 | C14 | 176.1° | 179.7° |
C18 | C15 | C13 | C4 | 179.7° | 179.5° |
C18 | C15 | C13 | C14 | 4.4° | 0.6° |
C15 | C18 | N27 | C21 | 170.8° | 176.3° |
C15 | C18 | N27 | C22 | 11.3° | 3.8° |
C18 | C15 | C10 | H6 | 0.4° | 0.1° |
C13 | C15 | C18 | N27 | 79.1° | 123.6° |
C15 | C13 | C4 | C14 | 175.7° | 179.9° |
C15 | C13 | C14 | C8 | 158.9° | 55.5° |
C15 | C13 | C4 | H1 | 179.6° | 180.0° |
C13 | C15 | C10 | H6 | 177.9° | 179.5° |
C18 | N27 | C21 | C22 | 178.1° | 179.9° |
C18 | N27 | C21 | C19 | 122.1° | 126.4° |
C18 | N27 | C22 | C20 | 118.1° | 126.4° |
C18 | N27 | C21 | H9 | 2.1° | 113.9° |
C18 | N27 | C21 | H10 | 117.8° | 6.5° |
C18 | N27 | C22 | H11 | 121.7° | 6.5° |
C18 | N27 | C22 | H12 | 2.1° | 113.8° |
C4 | C13 | C14 | C8 | 25.8° | 124.6° |
C13 | C4 | C7 | H4 | 178.2° | 180.0° |
C13 | C14 | C8 | C11 | 177.2° | 180.0° |
C14 | C13 | C4 | H1 | 3.9° | 0.1° |
C13 | C14 | C8 | H5 | 2.8° | 0.3° |
C13 | C14 | C9 | H19 | 3.2° | 0.3° |
C14 | C8 | C11 | N26 | 1.0° | 0.3° |
C14 | C8 | C11 | H5 | 180.0° | 179.7° |
C8 | C14 | C9 | H19 | 179.2° | 179.7° |
C14 | C8 | C11 | H20 | 179.0° | 179.7° |
N26 | C11 | C8 | H20 | 180.0° | 180.0° |
N26 | C11 | C8 | H5 | 179.0° | 180.0° |
C11 | N26 | C12 | H21 | 179.8° | 179.7° |
C2 | C1 | C3 | H16 | 180.0° | 179.5° |
C1 | C2 | C5 | H17 | 180.0° | 180.0° |
C2 | C1 | C3 | C6 | 0.2° | 0.8° |
C1 | C2 | C5 | C16 | 0.4° | 0.1° |
C1 | C2 | C5 | H2 | 179.6° | 179.7° |
C2 | C1 | C3 | H18 | 179.8° | 180.0° |
C3 | C1 | C2 | C5 | 0.0° | 0.5° |
C1 | C3 | C6 | H18 | 180.0° | 179.1° |
C1 | C3 | C6 | C16 | 0.7° | 0.5° |
C1 | C3 | C6 | H3 | 179.3° | 179.4° |
C3 | C1 | C2 | H17 | 180.0° | 179.5° |
C2 | C5 | C16 | H2 | 180.0° | 179.7° |
C2 | C5 | C16 | C6 | 0.8° | 0.3° |
C2 | C5 | C16 | C25 | 179.9° | 179.7° |
C5 | C2 | C1 | H16 | 180.0° | 180.0° |
N27 | C21 | C19 | H9 | 120.1° | 119.8° |
N27 | C21 | C19 | H10 | 120.1° | 120.0° |
N27 | C21 | C19 | C23 | 47.2° | 54.6° |
C21 | N27 | C22 | C20 | 59.8° | 53.5° |
N27 | C21 | H9 | H10 | 119.7° | 120.4° |
C21 | N27 | C22 | H11 | 60.4° | 173.4° |
C21 | N27 | C22 | H12 | 180.0° | 66.3° |
N27 | C21 | C19 | H22 | 73.5° | 65.3° |
N27 | C21 | C19 | H23 | 167.9° | 174.6° |
C22 | N27 | C21 | C19 | 56.0° | 53.6° |
N27 | C22 | C20 | H11 | 120.2° | 119.9° |
N27 | C22 | C20 | H12 | 120.2° | 119.9° |
N27 | C22 | C20 | C23 | 52.6° | 54.6° |
N27 | C22 | C20 | H7 | 172.8° | 174.6° |
N27 | C22 | C20 | H8 | 67.6° | 65.3° |
C22 | N27 | C21 | H9 | 176.0° | 66.2° |
C22 | N27 | C21 | H10 | 64.1° | 173.4° |
N27 | C22 | H11 | H12 | 119.4° | 120.4° |
C21 | C19 | C23 | H22 | 120.7° | 119.9° |
C21 | C19 | C23 | H23 | 120.7° | 120.0° |
C21 | C19 | C23 | C20 | 45.1° | 61.3° |
C21 | C19 | C23 | C25 | 173.6° | 178.6° |
C21 | C19 | C23 | O29 | 69.8° | 58.7° |
C19 | C21 | H9 | H10 | 119.7° | 120.3° |
C21 | C19 | H22 | H23 | 117.9° | 120.1° |
C19 | C23 | C20 | C22 | 46.8° | 61.3° |
C19 | C23 | C25 | C16 | 52.3° | 59.9° |
C19 | C23 | C20 | C25 | 127.4° | 120.1° |
C19 | C23 | C20 | O29 | 116.1° | 120.0° |
C19 | C23 | C25 | O29 | 116.3° | 119.9° |
C19 | C23 | C20 | H7 | 167.1° | 178.7° |
C19 | C23 | C20 | H8 | 73.4° | 58.6° |
C23 | C19 | C21 | H9 | 167.3° | 65.2° |
C23 | C19 | C21 | H10 | 72.9° | 174.6° |
C23 | C19 | H22 | H23 | 117.9° | 120.1° |
C19 | C23 | C25 | H24 | 173.0° | 60.1° |
C19 | C23 | C25 | H25 | 68.4° | 179.9° |
C19 | C23 | O29 | H26 | 180.0° | 59.9° |
C3 | C6 | C16 | C5 | 1.0° | 0.0° |
C3 | C6 | C16 | H3 | 180.0° | 179.9° |
C3 | C6 | C16 | C25 | 179.7° | 180.0° |
C6 | C3 | C1 | H16 | 179.8° | 179.7° |
C5 | C16 | C6 | C25 | 179.3° | 180.0° |
C5 | C16 | C25 | C23 | 84.5° | 90.0° |
C5 | C16 | C6 | H3 | 179.0° | 180.0° |
C16 | C5 | C2 | H17 | 179.7° | 180.0° |
C5 | C16 | C25 | H24 | 154.7° | 150.1° |
C5 | C16 | C25 | H25 | 36.2° | 30.0° |
C22 | C20 | C23 | H7 | 120.2° | 120.0° |
C22 | C20 | C23 | H8 | 120.2° | 119.9° |
C22 | C20 | C23 | C25 | 174.3° | 178.6° |
C22 | C20 | C23 | O29 | 69.3° | 58.7° |
C22 | C20 | H7 | H8 | 119.4° | 120.0° |
C20 | C22 | H11 | H12 | 119.4° | 120.2° |
C6 | C16 | C25 | C23 | 96.2° | 90.0° |
C6 | C16 | C5 | H2 | 179.2° | 180.0° |
C16 | C6 | C3 | H18 | 179.3° | 179.7° |
C6 | C16 | C25 | H24 | 24.6° | 30.0° |
C6 | C16 | C25 | H25 | 143.1° | 150.0° |
C16 | C25 | C23 | C20 | 76.6° | 180.0° |
C16 | C25 | C23 | H24 | 120.7° | 120.0° |
C16 | C25 | C23 | H25 | 120.7° | 120.0° |
C16 | C25 | C23 | O29 | 168.6° | 60.0° |
C25 | C16 | C5 | H2 | 0.1° | 0.0° |
C25 | C16 | C6 | H3 | 0.3° | 0.1° |
C16 | C25 | H24 | H25 | 117.8° | 120.1° |
C20 | C23 | C25 | O29 | 114.8° | 119.9° |
C23 | C20 | H7 | H8 | 119.4° | 120.1° |
C23 | C20 | C22 | H11 | 67.6° | 174.4° |
C23 | C20 | C22 | H12 | 172.8° | 65.4° |
C20 | C23 | C19 | H22 | 75.6° | 58.6° |
C20 | C23 | C19 | H23 | 165.8° | 178.7° |
C20 | C23 | C25 | H24 | 44.2° | 60.0° |
C20 | C23 | C25 | H25 | 162.7° | 59.9° |
C20 | C23 | O29 | H26 | 59.2° | 180.0° |
C25 | C23 | C20 | H7 | 65.5° | 58.6° |
C25 | C23 | C20 | H8 | 54.0° | 61.5° |
C25 | C23 | C19 | H22 | 52.9° | 61.5° |
C25 | C23 | C19 | H23 | 65.7° | 58.6° |
C23 | C25 | H24 | H25 | 117.7° | 120.0° |
C25 | C23 | O29 | H26 | 61.1° | 60.0° |
O29 | C23 | C20 | H7 | 50.9° | 61.3° |
O29 | C23 | C20 | H8 | 170.5° | 178.6° |
O29 | C23 | C19 | H22 | 169.5° | 178.6° |
O29 | C23 | C19 | H23 | 50.9° | 61.3° |
O29 | C23 | C25 | H24 | 70.7° | 180.0° |
O29 | C23 | C25 | H25 | 47.9° | 60.0° |
H1 | C4 | C7 | H4 | 1.8° | 0.2° |
H2 | C5 | C2 | H17 | 0.3° | 0.3° |
H3 | C6 | C3 | H18 | 0.7° | 0.2° |
H5 | C8 | C11 | H20 | 1.0° | 0.0° |
H7 | C20 | C22 | H11 | 52.6° | 65.5° |
H7 | C20 | C22 | H12 | 67.0° | 54.7° |
H8 | C20 | C22 | H11 | 172.2° | 54.5° |
H8 | C20 | C22 | H12 | 52.6° | 174.7° |
H9 | C21 | C19 | H22 | 46.6° | 174.9° |
H9 | C21 | C19 | H23 | 72.0° | 54.8° |
H10 | C21 | C19 | H22 | 166.4° | 54.7° |
H10 | C21 | C19 | H23 | 47.8° | 65.4° |
H13 | C24 | H14 | H15 | 120.0° | 120.0° |
H16 | C1 | C2 | H17 | 0.0° | 0.0° |
H16 | C1 | C3 | H18 | 0.2° | 0.5° |
H19 | C9 | C12 | H21 | 0.1° | 0.9° |