AJ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O02 | C01 | sing | 1.36Å | 1.38Å | |
C21 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C01 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
O26 | C20 | sing | 1.35Å | 1.35Å | |
O26 | C25 | sing | 1.34Å | 1.38Å | |
C20 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
O27 | C25 | doub | 1.22Å | 1.22Å | |
C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
C25 | C23 | sing | 1.41Å | 1.49Å | |
C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | C22 | sing | 1.46Å | 1.46Å | |
C23 | C22 | doub | 1.36Å | 1.37Å | |
C23 | C24 | sing | 1.51Å | 1.49Å | |
C22 | C28 | sing | 1.51Å | 1.48Å | |
C17 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.09Å | 1.10Å | |
C24 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
O02 | C1 | sing | 1.43Å | 44.82Å | |
C1 | C2 | sing | 1.53Å | 0.00Å | |
C2 | C3 | sing | 1.53Å | 0.00Å | |
C3 | C4 | sing | 1.53Å | 0.00Å | |
C4 | N1 | sing | 1.47Å | 0.00Å | |
N1 | C6 | sing | 1.47Å | 0.00Å | |
C6 | C7 | sing | 1.53Å | 0.00Å | |
C7 | C2 | sing | 1.53Å | 0.00Å | |
N1 | C8 | sing | 1.47Å | 0.00Å | |
C8 | C9 | sing | 1.51Å | 0.00Å | |
C9 | C10 | sing | 1.38Å | 0.00Å | Aromatic |
C10 | C11 | doub | 1.38Å | 0.00Å | Aromatic |
C11 | C12 | sing | 1.38Å | 0.00Å | Aromatic |
C12 | C13 | doub | 1.38Å | 0.00Å | Aromatic |
C13 | C14 | sing | 1.38Å | 0.00Å | Aromatic |
C14 | C9 | doub | 1.38Å | 0.00Å | Aromatic |
C1 | H10 | sing | 1.09Å | 0.00Å | |
C1 | H11 | sing | 1.09Å | 0.00Å | |
C2 | H12 | sing | 1.09Å | 0.00Å | |
C3 | H13 | sing | 1.09Å | 0.00Å | |
C3 | H14 | sing | 1.09Å | 0.00Å | |
C4 | H15 | sing | 1.09Å | 0.00Å | |
C4 | H16 | sing | 1.09Å | 0.00Å | |
C6 | H17 | sing | 1.09Å | 0.00Å | |
C6 | H18 | sing | 1.09Å | 0.00Å | |
C7 | H19 | sing | 1.09Å | 0.00Å | |
C7 | H20 | sing | 1.09Å | 0.00Å | |
C8 | H21 | sing | 1.09Å | 0.00Å | |
C8 | H22 | sing | 1.09Å | 0.00Å | |
C10 | H23 | sing | 1.08Å | 0.00Å | |
C11 | H24 | sing | 1.08Å | 0.00Å | |
C12 | H25 | sing | 1.08Å | 0.00Å | |
C13 | H26 | sing | 1.08Å | 0.00Å | |
C14 | H27 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O02 | C01 | C21 | 124.3° | 119.7° |
O02 | C01 | C17 | 119.3° | 119.7° |
C01 | O02 | C1 | 52.6° | 117.0° |
C01 | C21 | C20 | 120.7° | 119.8° |
C21 | C01 | C17 | 116.5° | 120.6° |
C01 | C21 | H2 | 119.6° | 120.1° |
C21 | C20 | O26 | 114.3° | 120.7° |
C21 | C20 | C19 | 124.0° | 119.4° |
C20 | C21 | H2 | 119.6° | 120.1° |
C01 | C17 | C18 | 121.4° | 120.4° |
C01 | C17 | H1 | 119.3° | 119.8° |
C20 | O26 | C25 | 120.5° | 121.4° |
O26 | C20 | C19 | 121.7° | 119.9° |
O26 | C25 | O27 | 111.4° | 119.1° |
O26 | C25 | C23 | 120.7° | 121.7° |
C20 | C19 | C18 | 114.3° | 120.1° |
C20 | C19 | C22 | 118.6° | 118.9° |
O27 | C25 | C23 | 128.0° | 119.2° |
C17 | C18 | C19 | 123.2° | 119.8° |
C18 | C17 | H1 | 119.3° | 119.8° |
C17 | C18 | H9 | 118.4° | 120.1° |
C25 | C23 | C22 | 117.8° | 119.8° |
C25 | C23 | C24 | 116.1° | 120.1° |
C18 | C19 | C22 | 127.1° | 121.0° |
C19 | C18 | H9 | 118.4° | 120.1° |
C19 | C22 | C23 | 120.2° | 118.2° |
C19 | C22 | C28 | 120.9° | 120.9° |
C22 | C23 | C24 | 125.3° | 120.1° |
C23 | C22 | C28 | 117.8° | 120.9° |
C23 | C24 | H3 | 109.5° | 109.4° |
C23 | C24 | H4 | 109.4° | 109.4° |
C23 | C24 | H5 | 109.5° | 109.5° |
C22 | C28 | H6 | 109.5° | 109.5° |
C22 | C28 | H7 | 109.5° | 109.5° |
C22 | C28 | H8 | 109.5° | 109.4° |
H3 | C24 | H4 | 109.5° | 109.5° |
H3 | C24 | H5 | 109.5° | 109.5° |
H4 | C24 | H5 | 109.5° | 109.5° |
H6 | C28 | H7 | 109.5° | 109.5° |
H6 | C28 | H8 | 109.4° | 109.5° |
H7 | C28 | H8 | 109.4° | 109.4° |
O02 | C1 | C2 | 90.0° | 109.5° |
O02 | C1 | H10 | 90.0° | 109.5° |
O02 | C1 | H11 | 90.0° | 109.4° |
C1 | C2 | C3 | 90.0° | 109.5° |
C1 | C2 | C7 | 90.0° | 109.5° |
C2 | C1 | H10 | 90.0° | 109.5° |
C2 | C1 | H11 | 90.0° | 109.5° |
C1 | C2 | H12 | 90.0° | 109.5° |
C2 | C3 | C4 | 90.0° | 109.3° |
C3 | C2 | C7 | 90.0° | 109.1° |
C3 | C2 | H12 | 90.0° | 109.6° |
C2 | C3 | H13 | 90.0° | 109.5° |
C2 | C3 | H14 | 90.0° | 109.5° |
C3 | C4 | N1 | 90.0° | 109.5° |
C4 | C3 | H13 | 90.0° | 109.5° |
C4 | C3 | H14 | 90.0° | 109.5° |
C3 | C4 | H15 | 90.0° | 109.4° |
C3 | C4 | H16 | 90.0° | 109.5° |
C4 | N1 | C6 | 90.0° | 111.2° |
C4 | N1 | C8 | 90.0° | 111.0° |
N1 | C4 | H15 | 90.0° | 109.4° |
N1 | C4 | H16 | 90.0° | 109.5° |
N1 | C6 | C7 | 90.0° | 109.5° |
C6 | N1 | C8 | 90.0° | 111.0° |
N1 | C6 | H17 | 90.0° | 109.5° |
N1 | C6 | H18 | 90.0° | 109.4° |
C6 | C7 | C2 | 90.0° | 109.2° |
C7 | C6 | H17 | 90.0° | 109.5° |
C7 | C6 | H18 | 90.0° | 109.5° |
C6 | C7 | H19 | 90.0° | 109.5° |
C6 | C7 | H20 | 90.0° | 109.5° |
C7 | C2 | H12 | 90.0° | 109.6° |
C2 | C7 | H19 | 90.0° | 109.5° |
C2 | C7 | H20 | 90.0° | 109.5° |
N1 | C8 | C9 | 90.0° | 109.5° |
N1 | C8 | H21 | 90.0° | 109.5° |
N1 | C8 | H22 | 90.0° | 109.5° |
C8 | C9 | C10 | 90.0° | 120.0° |
C8 | C9 | C14 | 90.0° | 120.0° |
C9 | C8 | H21 | 90.0° | 109.5° |
C9 | C8 | H22 | 90.0° | 109.5° |
C9 | C10 | C11 | 90.0° | 120.0° |
C10 | C9 | C14 | 90.0° | 120.0° |
C9 | C10 | H23 | 90.0° | 120.0° |
C10 | C11 | C12 | 90.0° | 120.0° |
C11 | C10 | H23 | 90.0° | 120.0° |
C10 | C11 | H24 | 90.0° | 120.0° |
C11 | C12 | C13 | 90.0° | 120.0° |
C12 | C11 | H24 | 90.0° | 120.0° |
C11 | C12 | H25 | 90.0° | 120.0° |
C12 | C13 | C14 | 90.0° | 120.0° |
C13 | C12 | H25 | 90.0° | 120.0° |
C12 | C13 | H26 | 90.0° | 120.0° |
C13 | C14 | C9 | 90.0° | 120.0° |
C14 | C13 | H26 | 90.0° | 120.0° |
C13 | C14 | H27 | 90.0° | 120.0° |
C9 | C14 | H27 | 90.0° | 120.0° |
H10 | C1 | H11 | 90.0° | 109.5° |
H13 | C3 | H14 | 90.0° | 109.6° |
H15 | C4 | H16 | 90.0° | 109.5° |
H17 | C6 | H18 | 90.0° | 109.5° |
H19 | C7 | H20 | 90.0° | 109.6° |
H21 | C8 | H22 | 90.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O02 | C01 | C21 | C17 | 179.9° | 180.0° |
O02 | C01 | C21 | C20 | 180.0° | 179.5° |
O02 | C01 | C17 | C18 | 180.0° | 180.0° |
O02 | C01 | C17 | H1 | 0.0° | 0.2° |
O02 | C01 | C21 | H2 | 0.0° | 0.0° |
C01 | O02 | C1 | C2 | 90.0° | 180.0° |
C01 | O02 | C1 | H10 | 90.0° | 59.9° |
C01 | O02 | C1 | H11 | 90.0° | 60.0° |
C01 | C21 | C20 | H2 | 180.0° | 179.4° |
C01 | C21 | C20 | O26 | 180.0° | 179.8° |
C01 | C21 | C20 | C19 | 0.1° | 0.8° |
C21 | C01 | C17 | C18 | 0.1° | 0.1° |
C21 | C01 | C17 | H1 | 179.9° | 179.8° |
C21 | C01 | O02 | C1 | 0.5° | 180.0° |
C20 | C21 | C01 | C17 | 0.1° | 0.5° |
C21 | C20 | O26 | C19 | 179.9° | 179.4° |
C21 | C20 | O26 | C25 | 173.8° | 179.5° |
C21 | C20 | C19 | C18 | 0.0° | 0.6° |
C21 | C20 | C19 | C22 | 180.0° | 180.0° |
C01 | C17 | C18 | H1 | 180.0° | 179.8° |
C01 | C17 | C18 | C19 | 0.0° | 0.2° |
C17 | C01 | C21 | H2 | 179.9° | 180.0° |
C01 | C17 | C18 | H9 | 180.0° | 179.7° |
C17 | C01 | O02 | C1 | 179.6° | 0.0° |
C20 | O26 | C25 | O27 | 173.5° | 179.5° |
C20 | O26 | C25 | C23 | 6.4° | 1.1° |
O26 | C20 | C19 | C18 | 179.9° | 180.0° |
O26 | C20 | C19 | C22 | 0.1° | 0.6° |
O26 | C20 | C21 | H2 | 0.0° | 0.4° |
C25 | O26 | C20 | C19 | 6.2° | 1.1° |
O26 | C25 | O27 | C23 | 180.0° | 179.5° |
O26 | C25 | C23 | C22 | 0.4° | 0.5° |
O26 | C25 | C23 | C24 | 170.3° | 179.5° |
C20 | C19 | C18 | C17 | 0.0° | 0.1° |
C20 | C19 | C18 | C22 | 180.0° | 179.4° |
C20 | C19 | C22 | C23 | 6.1° | 0.0° |
C20 | C19 | C22 | C28 | 162.0° | 180.0° |
C19 | C20 | C21 | H2 | 179.9° | 179.8° |
C20 | C19 | C18 | H9 | 180.0° | 180.0° |
O27 | C25 | C23 | C22 | 179.6° | 180.0° |
O27 | C25 | C23 | C24 | 9.7° | 0.0° |
C17 | C18 | C19 | H9 | 180.0° | 179.9° |
C17 | C18 | C19 | C22 | 180.0° | 179.5° |
C25 | C23 | C22 | C19 | 5.7° | 0.0° |
C25 | C23 | C22 | C24 | 169.8° | 180.0° |
C25 | C23 | C22 | C28 | 162.8° | 180.0° |
C25 | C23 | C24 | H3 | 180.0° | 90.0° |
C25 | C23 | C24 | H4 | 60.0° | 30.0° |
C25 | C23 | C24 | H5 | 60.0° | 150.0° |
C18 | C19 | C22 | C23 | 173.9° | 179.5° |
C18 | C19 | C22 | C28 | 18.0° | 0.6° |
C19 | C18 | C17 | H1 | 180.0° | 180.0° |
C19 | C22 | C23 | C28 | 168.5° | 180.0° |
C19 | C22 | C23 | C24 | 175.5° | 180.0° |
C19 | C22 | C28 | H6 | 180.0° | 180.0° |
C19 | C22 | C28 | H7 | 60.0° | 59.9° |
C19 | C22 | C28 | H8 | 60.0° | 60.0° |
C22 | C19 | C18 | H9 | 0.0° | 0.6° |
C22 | C23 | C24 | H3 | 10.1° | 90.0° |
C22 | C23 | C24 | H4 | 109.9° | 150.0° |
C22 | C23 | C24 | H5 | 130.1° | 30.0° |
C23 | C22 | C28 | H6 | 11.6° | 0.0° |
C23 | C22 | C28 | H7 | 131.6° | 120.1° |
C23 | C22 | C28 | H8 | 108.4° | 120.0° |
C24 | C23 | C22 | C28 | 7.0° | 0.0° |
C23 | C24 | H3 | H4 | 120.0° | 119.9° |
C23 | C24 | H3 | H5 | 120.0° | 120.0° |
C23 | C24 | H4 | H5 | 120.0° | 120.0° |
C22 | C28 | H6 | H7 | 120.0° | 120.0° |
C22 | C28 | H6 | H8 | 120.0° | 120.0° |
C22 | C28 | H7 | H8 | 120.0° | 119.9° |
H1 | C17 | C18 | H9 | 0.0° | 0.1° |
H3 | C24 | H4 | H5 | 120.0° | 120.1° |
H6 | C28 | H7 | H8 | 119.9° | 120.0° |
O02 | C1 | C2 | H10 | 90.0° | 120.0° |
O02 | C1 | C2 | H11 | 90.0° | 120.0° |
O02 | C1 | C2 | C3 | 90.0° | 175.0° |
O02 | C1 | C2 | C7 | 90.0° | 65.3° |
O02 | C1 | H10 | H11 | 90.0° | 119.9° |
O02 | C1 | C2 | H12 | 90.0° | 54.9° |
C1 | C2 | C3 | C7 | 90.0° | 119.8° |
C1 | C2 | C3 | H12 | 90.0° | 120.2° |
C1 | C2 | C3 | C4 | 90.0° | 177.5° |
C1 | C2 | C7 | C6 | 90.0° | 177.6° |
C1 | C2 | C7 | H12 | 90.0° | 120.1° |
C2 | C1 | H10 | H11 | 90.0° | 120.0° |
C1 | C2 | C3 | H13 | 90.0° | 62.6° |
C1 | C2 | C3 | H14 | 90.0° | 57.6° |
C1 | C2 | C7 | H19 | 90.0° | 57.6° |
C1 | C2 | C7 | H20 | 90.0° | 62.5° |
C2 | C3 | C4 | H13 | 90.0° | 119.9° |
C2 | C3 | C4 | H14 | 90.0° | 120.0° |
C2 | C3 | C4 | N1 | 90.0° | 59.1° |
C3 | C2 | C7 | C6 | 90.0° | 57.7° |
C3 | C2 | C7 | H12 | 90.0° | 120.0° |
C3 | C2 | C1 | H10 | 90.0° | 55.0° |
C3 | C2 | C1 | H11 | 90.0° | 65.0° |
C2 | C3 | H13 | H14 | 90.0° | 120.1° |
C2 | C3 | C4 | H15 | 90.0° | 60.8° |
C2 | C3 | C4 | H16 | 90.0° | 179.2° |
C3 | C2 | C7 | H19 | 90.0° | 62.3° |
C3 | C2 | C7 | H20 | 90.0° | 177.6° |
C3 | C4 | N1 | H15 | 90.0° | 119.9° |
C3 | C4 | N1 | H16 | 90.0° | 120.1° |
C3 | C4 | N1 | C6 | 90.0° | 61.7° |
C4 | C3 | C2 | C7 | 90.0° | 57.7° |
C3 | C4 | N1 | C8 | 90.0° | 174.2° |
C4 | C3 | C2 | H12 | 90.0° | 62.3° |
C4 | C3 | H13 | H14 | 90.0° | 120.1° |
C3 | C4 | H15 | H16 | 90.0° | 120.0° |
C4 | N1 | C6 | C8 | 90.0° | 124.1° |
C4 | N1 | C6 | C7 | 90.0° | 61.8° |
C4 | N1 | C8 | C9 | 90.0° | 169.9° |
N1 | C4 | C3 | H13 | 90.0° | 179.1° |
N1 | C4 | C3 | H14 | 90.0° | 60.8° |
N1 | C4 | H15 | H16 | 90.0° | 120.0° |
C4 | N1 | C6 | H17 | 90.0° | 58.3° |
C4 | N1 | C6 | H18 | 90.0° | 178.3° |
C4 | N1 | C8 | H21 | 90.0° | 70.1° |
C4 | N1 | C8 | H22 | 90.0° | 49.9° |
N1 | C6 | C7 | H17 | 90.0° | 120.1° |
N1 | C6 | C7 | H18 | 90.0° | 120.0° |
N1 | C6 | C7 | C2 | 90.0° | 59.2° |
C6 | N1 | C8 | C9 | 90.0° | 65.8° |
C6 | N1 | C4 | H15 | 90.0° | 58.2° |
C6 | N1 | C4 | H16 | 90.0° | 178.2° |
N1 | C6 | H17 | H18 | 90.0° | 119.9° |
N1 | C6 | C7 | H19 | 90.0° | 60.7° |
N1 | C6 | C7 | H20 | 90.0° | 179.1° |
C6 | N1 | C8 | H21 | 90.0° | 54.2° |
C6 | N1 | C8 | H22 | 90.0° | 174.2° |
C6 | C7 | C2 | H19 | 90.0° | 120.0° |
C6 | C7 | C2 | H20 | 90.0° | 119.9° |
C7 | C6 | N1 | C8 | 90.0° | 174.1° |
C6 | C7 | C2 | H12 | 90.0° | 62.3° |
C7 | C6 | H17 | H18 | 90.0° | 120.0° |
C6 | C7 | H19 | H20 | 90.0° | 120.1° |
C7 | C2 | C1 | H10 | 90.0° | 174.7° |
C7 | C2 | C1 | H11 | 90.0° | 54.7° |
C7 | C2 | C3 | H13 | 90.0° | 177.6° |
C7 | C2 | C3 | H14 | 90.0° | 62.2° |
C2 | C7 | C6 | H17 | 90.0° | 60.8° |
C2 | C7 | C6 | H18 | 90.0° | 179.2° |
C2 | C7 | H19 | H20 | 90.0° | 120.1° |
N1 | C8 | C9 | H21 | 90.0° | 120.0° |
N1 | C8 | C9 | H22 | 90.0° | 120.0° |
N1 | C8 | C9 | C10 | 90.0° | 90.0° |
N1 | C8 | C9 | C14 | 90.0° | 90.3° |
C8 | N1 | C4 | H15 | 90.0° | 65.9° |
C8 | N1 | C4 | H16 | 90.0° | 54.1° |
C8 | N1 | C6 | H17 | 90.0° | 65.8° |
C8 | N1 | C6 | H18 | 90.0° | 54.1° |
N1 | C8 | H21 | H22 | 90.0° | 120.0° |
C8 | C9 | C10 | C14 | 90.0° | 179.7° |
C8 | C9 | C10 | C11 | 90.0° | 180.0° |
C8 | C9 | C14 | C13 | 90.0° | 179.8° |
C9 | C8 | H21 | H22 | 90.0° | 120.0° |
C8 | C9 | C10 | H23 | 90.0° | 0.0° |
C8 | C9 | C14 | H27 | 90.0° | 0.3° |
C9 | C10 | C11 | H23 | 90.0° | 180.0° |
C9 | C10 | C11 | C12 | 90.0° | 0.0° |
C10 | C9 | C14 | C13 | 90.0° | 0.5° |
C10 | C9 | C8 | H21 | 90.0° | 30.0° |
C10 | C9 | C8 | H22 | 90.0° | 150.0° |
C9 | C10 | C11 | H24 | 90.0° | 180.0° |
C10 | C9 | C14 | H27 | 90.0° | 180.0° |
C10 | C11 | C12 | H24 | 90.0° | 180.0° |
C10 | C11 | C12 | C13 | 90.0° | 0.0° |
C11 | C10 | C9 | C14 | 90.0° | 0.3° |
C10 | C11 | C12 | H25 | 90.0° | 179.9° |
C11 | C12 | C13 | H25 | 90.0° | 180.0° |
C11 | C12 | C13 | C14 | 90.0° | 0.2° |
C12 | C11 | C10 | H23 | 90.0° | 180.0° |
C11 | C12 | C13 | H26 | 90.0° | 180.0° |
C12 | C13 | C14 | H26 | 90.0° | 179.8° |
C12 | C13 | C14 | C9 | 90.0° | 0.4° |
C13 | C12 | C11 | H24 | 90.0° | 180.0° |
C12 | C13 | C14 | H27 | 90.0° | 179.9° |
C13 | C14 | C9 | H27 | 90.0° | 179.5° |
C14 | C13 | C12 | H25 | 90.0° | 179.8° |
C14 | C9 | C8 | H21 | 90.0° | 149.7° |
C14 | C9 | C8 | H22 | 90.0° | 29.7° |
C14 | C9 | C10 | H23 | 90.0° | 179.7° |
C9 | C14 | C13 | H26 | 90.0° | 179.7° |
H10 | C1 | C2 | H12 | 90.0° | 65.2° |
H11 | C1 | C2 | H12 | 90.0° | 174.8° |
H12 | C2 | C3 | H13 | 90.0° | 57.6° |
H12 | C2 | C3 | H14 | 90.0° | 177.8° |
H12 | C2 | C7 | H19 | 90.0° | 177.7° |
H12 | C2 | C7 | H20 | 90.0° | 57.6° |
H13 | C3 | C4 | H15 | 90.0° | 59.2° |
H13 | C3 | C4 | H16 | 90.0° | 60.9° |
H14 | C3 | C4 | H15 | 90.0° | 179.3° |
H14 | C3 | C4 | H16 | 90.0° | 59.2° |
H17 | C6 | C7 | H19 | 90.0° | 179.2° |
H17 | C6 | C7 | H20 | 90.0° | 59.1° |
H18 | C6 | C7 | H19 | 90.0° | 59.2° |
H18 | C6 | C7 | H20 | 90.0° | 60.9° |
H23 | C10 | C11 | H24 | 90.0° | 0.1° |
H24 | C11 | C12 | H25 | 90.0° | 0.0° |
H25 | C12 | C13 | H26 | 90.0° | 0.0° |
H26 | C13 | C14 | H27 | 90.0° | 0.2° |