A1LWB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C9 | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | O2 | sing | 1.36Å | 1.36Å | |
C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
C3 | C16 | sing | 1.51Å | 1.51Å | |
C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.49Å | |
C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
C5 | C8 | sing | 1.47Å | 1.46Å | |
C6 | O1 | sing | 1.36Å | 1.35Å | |
C7 | O3 | sing | 1.45Å | 1.44Å | |
O3 | C8 | sing | 1.34Å | 1.36Å | |
C8 | O4 | doub | 1.22Å | 1.20Å | |
C9 | C10 | sing | 1.51Å | 1.50Å | |
C10 | C11 | doub | 1.31Å | 1.33Å | |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C11 | C15 | sing | 1.51Å | 1.50Å | |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C13 | C14 | sing | 1.51Å | 1.50Å | |
C14 | C17 | doub | 1.31Å | 1.33Å | |
C17 | C18 | sing | 1.51Å | 1.50Å | |
C17 | C19 | sing | 1.51Å | 1.50Å | |
C18 | C20 | sing | 1.53Å | 1.52Å | |
C20 | C21 | sing | 1.51Å | 1.50Å | |
C21 | C22 | doub | 1.31Å | 1.32Å | |
C22 | C23 | sing | 1.51Å | 1.50Å | |
C22 | C24 | sing | 1.51Å | 1.50Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C20 | H24 | sing | 1.09Å | 1.10Å | |
C20 | H25 | sing | 1.09Å | 1.10Å | |
C21 | H26 | sing | 1.08Å | 1.08Å | |
C23 | H29 | sing | 1.09Å | 1.10Å | |
C23 | H28 | sing | 1.09Å | 1.10Å | |
C23 | H27 | sing | 1.09Å | 1.10Å | |
C24 | H32 | sing | 1.09Å | 1.10Å | |
C24 | H30 | sing | 1.09Å | 1.10Å | |
C24 | H31 | sing | 1.09Å | 1.10Å | |
O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 118.8° | 120.0° |
C2 | C1 | C9 | 120.5° | 120.0° |
C1 | C2 | C3 | 121.7° | 120.2° |
C1 | C2 | O2 | 119.7° | 119.9° |
C6 | C1 | C9 | 120.6° | 120.0° |
C1 | C6 | C5 | 119.4° | 119.6° |
C1 | C6 | O1 | 118.3° | 120.2° |
C1 | C9 | C10 | 116.7° | 109.5° |
C1 | C9 | H6 | 107.6° | 109.5° |
C1 | C9 | H5 | 107.7° | 109.5° |
C3 | C2 | O2 | 118.7° | 119.9° |
C2 | C3 | C4 | 118.1° | 120.2° |
C2 | C3 | C16 | 120.6° | 119.9° |
C2 | O2 | H2 | 109.5° | 114.0° |
C4 | C3 | C16 | 121.4° | 119.9° |
C3 | C4 | C5 | 121.3° | 120.5° |
C3 | C4 | C7 | 130.7° | 133.3° |
C3 | C16 | H17 | 109.5° | 109.5° |
C3 | C16 | H18 | 109.5° | 109.5° |
C3 | C16 | H16 | 109.5° | 109.5° |
C5 | C4 | C7 | 108.0° | 106.2° |
C4 | C5 | C6 | 120.7° | 119.4° |
C4 | C5 | C8 | 108.8° | 108.1° |
C4 | C7 | O3 | 104.6° | 106.3° |
C4 | C7 | H3 | 110.7° | 110.0° |
C4 | C7 | H4 | 110.7° | 110.1° |
C6 | C5 | C8 | 130.5° | 132.5° |
C5 | C6 | O1 | 122.3° | 120.2° |
C5 | C8 | O3 | 108.0° | 110.3° |
C5 | C8 | O4 | 131.1° | 124.8° |
C6 | O1 | H1 | 109.5° | 114.0° |
C7 | O3 | C8 | 110.6° | 109.0° |
O3 | C7 | H3 | 110.7° | 110.1° |
O3 | C7 | H4 | 110.7° | 110.1° |
O3 | C8 | O4 | 120.9° | 124.9° |
C9 | C10 | C11 | 126.3° | 120.0° |
C10 | C9 | H6 | 107.6° | 109.4° |
C10 | C9 | H5 | 107.6° | 109.5° |
C9 | C10 | H7 | 116.8° | 120.0° |
C10 | C11 | C12 | 122.2° | 120.0° |
C10 | C11 | C15 | 122.6° | 120.0° |
C11 | C10 | H7 | 116.9° | 119.9° |
C12 | C11 | C15 | 115.2° | 120.0° |
C11 | C12 | C13 | 115.2° | 109.4° |
C11 | C12 | H9 | 108.0° | 109.5° |
C11 | C12 | H8 | 108.0° | 109.4° |
C11 | C15 | H15 | 109.5° | 109.5° |
C11 | C15 | H13 | 109.4° | 109.4° |
C11 | C15 | H14 | 109.5° | 109.4° |
C12 | C13 | C14 | 109.5° | 109.4° |
C13 | C12 | H9 | 108.0° | 109.5° |
C13 | C12 | H8 | 108.0° | 109.5° |
C12 | C13 | H10 | 109.5° | 109.5° |
C12 | C13 | H11 | 109.5° | 109.5° |
C13 | C14 | C17 | 128.8° | 120.0° |
C14 | C13 | H10 | 109.5° | 109.5° |
C14 | C13 | H11 | 109.5° | 109.4° |
C13 | C14 | H12 | 115.6° | 120.0° |
C14 | C17 | C18 | 120.9° | 120.0° |
C14 | C17 | C19 | 123.8° | 120.0° |
C17 | C14 | H12 | 115.6° | 120.0° |
C18 | C17 | C19 | 115.3° | 120.0° |
C17 | C18 | C20 | 114.0° | 109.5° |
C17 | C18 | H20 | 108.3° | 109.4° |
C17 | C18 | H19 | 108.3° | 109.5° |
C17 | C19 | H23 | 109.5° | 109.4° |
C17 | C19 | H21 | 109.5° | 109.5° |
C17 | C19 | H22 | 109.4° | 109.5° |
C18 | C20 | C21 | 112.3° | 109.5° |
C20 | C18 | H20 | 108.4° | 109.5° |
C20 | C18 | H19 | 108.3° | 109.5° |
C18 | C20 | H24 | 108.8° | 109.4° |
C18 | C20 | H25 | 108.8° | 109.5° |
C20 | C21 | C22 | 128.4° | 120.0° |
C21 | C20 | H24 | 108.8° | 109.5° |
C21 | C20 | H25 | 108.7° | 109.5° |
C20 | C21 | H26 | 115.8° | 120.0° |
C21 | C22 | C23 | 122.7° | 120.0° |
C21 | C22 | C24 | 122.7° | 120.0° |
C22 | C21 | H26 | 115.8° | 120.0° |
C23 | C22 | C24 | 114.6° | 120.0° |
C22 | C23 | H29 | 109.5° | 109.5° |
C22 | C23 | H28 | 109.5° | 109.5° |
C22 | C23 | H27 | 109.4° | 109.5° |
C22 | C24 | H32 | 109.5° | 109.4° |
C22 | C24 | H30 | 109.5° | 109.5° |
C22 | C24 | H31 | 109.5° | 109.5° |
H3 | C7 | H4 | 109.5° | 110.1° |
H6 | C9 | H5 | 109.5° | 109.5° |
H9 | C12 | H8 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.5° |
H15 | C15 | H13 | 109.5° | 109.6° |
H15 | C15 | H14 | 109.5° | 109.5° |
H13 | C15 | H14 | 109.5° | 109.5° |
H17 | C16 | H18 | 109.5° | 109.4° |
H17 | C16 | H16 | 109.5° | 109.5° |
H18 | C16 | H16 | 109.5° | 109.4° |
H20 | C18 | H19 | 109.4° | 109.4° |
H23 | C19 | H21 | 109.5° | 109.4° |
H23 | C19 | H22 | 109.4° | 109.5° |
H21 | C19 | H22 | 109.5° | 109.5° |
H24 | C20 | H25 | 109.5° | 109.5° |
H29 | C23 | H28 | 109.4° | 109.5° |
H29 | C23 | H27 | 109.5° | 109.5° |
H28 | C23 | H27 | 109.5° | 109.4° |
H32 | C24 | H30 | 109.5° | 109.5° |
H32 | C24 | H31 | 109.5° | 109.4° |
H30 | C24 | H31 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C9 | 177.2° | 180.0° |
C1 | C2 | C3 | O2 | 179.6° | 180.0° |
C1 | C2 | C3 | C4 | 0.6° | 0.0° |
C1 | C2 | C3 | C16 | 179.4° | 180.0° |
C2 | C1 | C6 | C5 | 1.0° | 0.0° |
C2 | C1 | C6 | O1 | 179.2° | 180.0° |
C2 | C1 | C9 | C10 | 88.8° | 90.0° |
C2 | C1 | C9 | H6 | 32.2° | 150.0° |
C2 | C1 | C9 | H5 | 150.1° | 30.0° |
C1 | C2 | O2 | H2 | 180.0° | 90.0° |
C6 | C1 | C2 | C3 | 1.1° | 0.0° |
C6 | C1 | C2 | O2 | 179.4° | 180.0° |
C1 | C6 | C5 | C4 | 0.4° | 0.0° |
C1 | C6 | C5 | O1 | 179.8° | 180.0° |
C1 | C6 | C5 | C8 | 179.3° | 179.9° |
C6 | C1 | C9 | C10 | 94.0° | 90.0° |
C6 | C1 | C9 | H6 | 144.9° | 30.0° |
C6 | C1 | C9 | H5 | 27.0° | 150.0° |
C1 | C6 | O1 | H1 | 180.0° | 89.9° |
C9 | C1 | C2 | C3 | 178.3° | 180.0° |
C9 | C1 | C2 | O2 | 2.1° | 0.0° |
C9 | C1 | C6 | C5 | 178.2° | 180.0° |
C9 | C1 | C6 | O1 | 2.0° | 0.0° |
C1 | C9 | C10 | H6 | 121.1° | 120.1° |
C1 | C9 | C10 | H5 | 121.1° | 120.0° |
C1 | C9 | C10 | C11 | 134.8° | 123.2° |
C1 | C9 | H6 | H5 | 116.7° | 120.0° |
C1 | C9 | C10 | H7 | 45.2° | 56.8° |
C2 | C3 | C4 | C16 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C2 | C3 | C4 | C7 | 179.8° | 179.9° |
C2 | C3 | C16 | H17 | 90.0° | 90.0° |
C2 | C3 | C16 | H18 | 150.0° | 30.0° |
C2 | C3 | C16 | H16 | 30.0° | 150.0° |
C3 | C2 | O2 | H2 | 0.4° | 90.0° |
O2 | C2 | C3 | C4 | 179.9° | 180.0° |
O2 | C2 | C3 | C16 | 0.1° | 0.0° |
C3 | C4 | C5 | C7 | 179.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.0° |
C3 | C4 | C5 | C8 | 179.9° | 180.0° |
C3 | C4 | C7 | O3 | 178.9° | 180.0° |
C3 | C4 | C7 | H3 | 59.6° | 60.8° |
C3 | C4 | C7 | H4 | 61.9° | 60.7° |
C4 | C3 | C16 | H17 | 90.0° | 90.0° |
C4 | C3 | C16 | H18 | 30.0° | 150.0° |
C4 | C3 | C16 | H16 | 150.0° | 30.0° |
C16 | C3 | C4 | C5 | 180.0° | 180.0° |
C16 | C3 | C4 | C7 | 0.2° | 0.1° |
C3 | C16 | H17 | H18 | 120.0° | 120.0° |
C3 | C16 | H17 | H16 | 120.0° | 120.1° |
C3 | C16 | H18 | H16 | 120.0° | 120.0° |
C4 | C5 | C6 | C8 | 179.7° | 180.0° |
C4 | C5 | C6 | O1 | 179.8° | 180.0° |
C5 | C4 | C7 | O3 | 0.9° | 0.0° |
C4 | C5 | C8 | O3 | 1.6° | 0.0° |
C4 | C5 | C8 | O4 | 178.8° | 180.0° |
C5 | C4 | C7 | H3 | 120.1° | 119.2° |
C5 | C4 | C7 | H4 | 118.3° | 119.3° |
C7 | C4 | C5 | C6 | 179.9° | 180.0° |
C7 | C4 | C5 | C8 | 0.4° | 0.0° |
C4 | C7 | O3 | H3 | 119.2° | 119.2° |
C4 | C7 | O3 | H4 | 119.2° | 119.2° |
C4 | C7 | O3 | C8 | 1.9° | 0.0° |
C4 | C7 | H3 | H4 | 122.3° | 121.5° |
C6 | C5 | C8 | O3 | 178.7° | 180.0° |
C6 | C5 | C8 | O4 | 1.0° | 0.0° |
C5 | C6 | O1 | H1 | 0.2° | 90.1° |
C8 | C5 | C6 | O1 | 0.5° | 0.1° |
C5 | C8 | O3 | C7 | 2.2° | 0.0° |
C5 | C8 | O3 | O4 | 179.7° | 180.0° |
C7 | O3 | C8 | O4 | 178.1° | 180.0° |
O3 | C7 | H3 | H4 | 122.2° | 121.6° |
C8 | O3 | C7 | H3 | 121.1° | 119.2° |
C8 | O3 | C7 | H4 | 117.3° | 119.2° |
C9 | C10 | C11 | H7 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 170.0° | 175.3° |
C9 | C10 | C11 | C15 | 9.5° | 4.6° |
C10 | C9 | H6 | H5 | 116.7° | 120.0° |
C10 | C11 | C12 | C15 | 179.5° | 179.9° |
C10 | C11 | C12 | C13 | 1.8° | 95.0° |
C11 | C10 | C9 | H6 | 13.8° | 3.2° |
C11 | C10 | C9 | H5 | 104.1° | 116.8° |
C10 | C11 | C12 | H9 | 119.1° | 145.0° |
C10 | C11 | C12 | H8 | 122.6° | 25.0° |
C10 | C11 | C15 | H15 | 180.0° | 85.1° |
C10 | C11 | C15 | H13 | 60.0° | 154.9° |
C10 | C11 | C15 | H14 | 60.0° | 34.9° |
C11 | C12 | C13 | H9 | 120.8° | 120.0° |
C11 | C12 | C13 | H8 | 120.8° | 120.0° |
C11 | C12 | C13 | C14 | 178.8° | 180.0° |
C12 | C11 | C10 | H7 | 10.0° | 4.6° |
C11 | C12 | H9 | H8 | 117.4° | 119.9° |
C11 | C12 | C13 | H10 | 58.8° | 60.0° |
C11 | C12 | C13 | H11 | 61.2° | 60.0° |
C12 | C11 | C15 | H15 | 0.5° | 94.9° |
C12 | C11 | C15 | H13 | 120.5° | 25.2° |
C12 | C11 | C15 | H14 | 119.5° | 145.1° |
C15 | C11 | C12 | C13 | 177.8° | 85.1° |
C15 | C11 | C10 | H7 | 170.5° | 175.4° |
C15 | C11 | C12 | H9 | 61.4° | 35.0° |
C15 | C11 | C12 | H8 | 56.9° | 154.9° |
C11 | C15 | H15 | H13 | 120.0° | 120.0° |
C11 | C15 | H15 | H14 | 120.0° | 119.9° |
C11 | C15 | H13 | H14 | 120.0° | 119.9° |
C12 | C13 | C14 | H10 | 120.0° | 120.0° |
C12 | C13 | C14 | H11 | 120.0° | 120.0° |
C12 | C13 | C14 | C17 | 119.4° | 120.2° |
C13 | C12 | H9 | H8 | 117.4° | 120.1° |
C12 | C13 | H10 | H11 | 120.0° | 120.0° |
C12 | C13 | C14 | H12 | 60.6° | 59.8° |
C13 | C14 | C17 | H12 | 180.0° | 180.0° |
C13 | C14 | C17 | C18 | 168.5° | 172.9° |
C13 | C14 | C17 | C19 | 12.0° | 7.2° |
C14 | C13 | C12 | H9 | 60.4° | 60.0° |
C14 | C13 | C12 | H8 | 57.9° | 60.1° |
C14 | C13 | H10 | H11 | 120.0° | 120.0° |
C14 | C17 | C18 | C19 | 179.6° | 179.9° |
C14 | C17 | C18 | C20 | 117.9° | 95.0° |
C17 | C14 | C13 | H10 | 120.6° | 0.1° |
C17 | C14 | C13 | H11 | 0.6° | 119.9° |
C14 | C17 | C18 | H20 | 121.4° | 145.0° |
C14 | C17 | C18 | H19 | 2.7° | 25.1° |
C14 | C17 | C19 | H23 | 180.0° | 84.9° |
C14 | C17 | C19 | H21 | 60.0° | 155.2° |
C14 | C17 | C19 | H22 | 60.0° | 35.1° |
C17 | C18 | C20 | H20 | 120.7° | 119.9° |
C17 | C18 | C20 | H19 | 120.7° | 120.1° |
C17 | C18 | C20 | C21 | 169.7° | 180.0° |
C18 | C17 | C14 | H12 | 11.5° | 7.1° |
C17 | C18 | H20 | H19 | 118.0° | 120.0° |
C18 | C17 | C19 | H23 | 0.4° | 95.2° |
C18 | C17 | C19 | H21 | 119.6° | 24.8° |
C18 | C17 | C19 | H22 | 120.4° | 144.8° |
C17 | C18 | C20 | H24 | 49.3° | 60.0° |
C17 | C18 | C20 | H25 | 69.9° | 59.9° |
C19 | C17 | C18 | C20 | 61.6° | 84.9° |
C19 | C17 | C14 | H12 | 168.0° | 172.8° |
C19 | C17 | C18 | H20 | 59.0° | 35.1° |
C19 | C17 | C18 | H19 | 177.7° | 155.0° |
C17 | C19 | H23 | H21 | 120.1° | 120.0° |
C17 | C19 | H23 | H22 | 120.0° | 120.0° |
C17 | C19 | H21 | H22 | 120.0° | 120.0° |
C18 | C20 | C21 | H24 | 120.4° | 119.9° |
C18 | C20 | C21 | H25 | 120.4° | 120.1° |
C18 | C20 | C21 | C22 | 112.3° | 116.8° |
C20 | C18 | H20 | H19 | 117.9° | 120.0° |
C18 | C20 | H24 | H25 | 118.7° | 120.0° |
C18 | C20 | C21 | H26 | 67.7° | 63.2° |
C20 | C21 | C22 | H26 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 177.4° | 2.6° |
C20 | C21 | C22 | C24 | 3.0° | 177.5° |
C21 | C20 | C18 | H20 | 69.6° | 60.1° |
C21 | C20 | C18 | H19 | 49.1° | 59.9° |
C21 | C20 | H24 | H25 | 118.7° | 120.0° |
C21 | C22 | C23 | C24 | 179.6° | 179.9° |
C22 | C21 | C20 | H24 | 127.3° | 3.1° |
C22 | C21 | C20 | H25 | 8.1° | 123.1° |
C21 | C22 | C23 | H29 | 180.0° | 84.6° |
C21 | C22 | C23 | H28 | 60.0° | 155.4° |
C21 | C22 | C23 | H27 | 60.0° | 35.4° |
C21 | C22 | C24 | H32 | 180.0° | 0.1° |
C21 | C22 | C24 | H30 | 60.0° | 120.0° |
C21 | C22 | C24 | H31 | 60.0° | 120.0° |
C23 | C22 | C21 | H26 | 2.6° | 177.5° |
C22 | C23 | H29 | H28 | 120.0° | 120.0° |
C22 | C23 | H29 | H27 | 120.0° | 120.0° |
C22 | C23 | H28 | H27 | 120.0° | 120.0° |
C23 | C22 | C24 | H32 | 0.4° | 180.0° |
C23 | C22 | C24 | H30 | 120.4° | 60.0° |
C23 | C22 | C24 | H31 | 119.6° | 60.1° |
C24 | C22 | C21 | H26 | 177.0° | 2.4° |
C24 | C22 | C23 | H29 | 0.4° | 95.5° |
C24 | C22 | C23 | H28 | 119.6° | 24.6° |
C24 | C22 | C23 | H27 | 120.4° | 144.6° |
C22 | C24 | H32 | H30 | 120.0° | 120.1° |
C22 | C24 | H32 | H31 | 120.0° | 119.9° |
C22 | C24 | H30 | H31 | 120.0° | 120.0° |
H6 | C9 | C10 | H7 | 166.2° | 176.8° |
H5 | C9 | C10 | H7 | 75.9° | 63.2° |
H9 | C12 | C13 | H10 | 179.6° | 180.0° |
H9 | C12 | C13 | H11 | 59.6° | 59.9° |
H8 | C12 | C13 | H10 | 62.0° | 60.0° |
H8 | C12 | C13 | H11 | 178.0° | 180.0° |
H10 | C13 | C14 | H12 | 59.4° | 179.8° |
H11 | C13 | C14 | H12 | 179.4° | 60.1° |
H15 | C15 | H13 | H14 | 120.0° | 120.1° |
H17 | C16 | H18 | H16 | 120.0° | 120.0° |
H20 | C18 | C20 | H24 | 170.0° | 180.0° |
H20 | C18 | C20 | H25 | 50.8° | 60.0° |
H19 | C18 | C20 | H24 | 71.3° | 60.0° |
H19 | C18 | C20 | H25 | 169.5° | 180.0° |
H23 | C19 | H21 | H22 | 120.0° | 120.0° |
H24 | C20 | C21 | H26 | 52.7° | 176.8° |
H25 | C20 | C21 | H26 | 171.9° | 56.8° |
H29 | C23 | H28 | H27 | 120.0° | 120.0° |
H32 | C24 | H30 | H31 | 120.0° | 120.0° |