W2Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C28 | sing | 1.53Å | 1.53Å | |
C26 | C25 | sing | 1.53Å | 1.53Å | |
C23 | C15 | sing | 1.51Å | 1.55Å | |
O27 | C28 | sing | 1.43Å | 1.42Å | |
O27 | C20 | sing | 1.43Å | 1.41Å | |
C28 | C25 | sing | 1.53Å | 1.53Å | |
O22 | C21 | doub | 1.21Å | 1.26Å | |
C21 | C20 | sing | 1.51Å | 1.53Å | |
C21 | O24 | sing | 1.34Å | 1.26Å | |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C16 | sing | 1.51Å | 1.55Å | |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C08 | sing | 1.48Å | 1.56Å | |
C12 | C17 | sing | 1.51Å | 1.55Å | |
C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
C07 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C19 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C04 | O05 | sing | 1.36Å | 1.36Å | |
C03 | C02 | sing | 1.51Å | 1.39Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C06 | O05 | sing | 1.43Å | 1.43Å | |
C06 | C01 | sing | 1.53Å | 1.52Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C26 | H5 | sing | 1.09Å | 1.10Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C28 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C02 | H10 | sing | 1.09Å | 1.10Å | |
C02 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.08Å | 1.08Å | |
C09 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
O24 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C26 | C25 | 60.0° | 60.0° |
C26 | C28 | O27 | 115.4° | 117.5° |
C26 | C28 | C25 | 60.0° | 60.0° |
C28 | C26 | H5 | 120.0° | 117.6° |
C28 | C26 | H6 | 120.0° | 117.5° |
C26 | C28 | H7 | 116.7° | 117.5° |
C26 | C25 | C28 | 60.0° | 60.0° |
C25 | C26 | H5 | 120.0° | 117.5° |
C25 | C26 | H6 | 120.0° | 117.4° |
C26 | C25 | H24 | 120.0° | 117.5° |
C26 | C25 | H25 | 120.0° | 117.6° |
C23 | C15 | C14 | 117.4° | 119.9° |
C23 | C15 | C16 | 122.8° | 119.9° |
C15 | C23 | H21 | 109.5° | 109.4° |
C15 | C23 | H22 | 109.5° | 109.5° |
C15 | C23 | H23 | 109.4° | 109.5° |
C28 | O27 | C20 | 113.8° | 114.0° |
O27 | C28 | C25 | 115.5° | 117.5° |
O27 | C28 | H7 | 119.0° | 115.6° |
O27 | C20 | C21 | 111.2° | 109.4° |
O27 | C20 | C16 | 111.2° | 109.5° |
O27 | C20 | H4 | 108.9° | 109.5° |
C25 | C28 | H7 | 116.7° | 117.5° |
C28 | C25 | H24 | 120.0° | 117.5° |
C28 | C25 | H25 | 120.0° | 117.5° |
O22 | C21 | C20 | 120.2° | 120.0° |
O22 | C21 | O24 | 119.8° | 120.0° |
C20 | C21 | O24 | 120.0° | 120.0° |
C21 | C20 | C16 | 110.7° | 109.5° |
C21 | C20 | H4 | 107.4° | 109.5° |
C21 | O24 | H26 | 109.5° | 117.0° |
C14 | C15 | C16 | 119.8° | 120.1° |
C15 | C14 | C13 | 120.5° | 120.2° |
C15 | C14 | H16 | 119.7° | 119.8° |
C15 | C16 | C20 | 122.4° | 120.0° |
C15 | C16 | C11 | 119.5° | 119.9° |
C20 | C16 | C11 | 118.1° | 120.1° |
C16 | C20 | H4 | 107.2° | 109.5° |
C14 | C13 | C12 | 120.0° | 120.1° |
C14 | C13 | H2 | 120.0° | 119.9° |
C13 | C14 | H16 | 119.8° | 119.9° |
C16 | C11 | C12 | 120.1° | 119.8° |
C16 | C11 | C08 | 119.8° | 120.1° |
C13 | C12 | C11 | 120.1° | 119.9° |
C13 | C12 | C17 | 118.9° | 120.0° |
C12 | C13 | H2 | 120.0° | 120.0° |
C12 | C11 | C08 | 120.1° | 120.1° |
C11 | C12 | C17 | 121.0° | 120.1° |
C11 | C08 | C09 | 118.7° | 120.2° |
C11 | C08 | C07 | 121.8° | 120.1° |
C12 | C17 | C19 | 119.1° | 117.5° |
C12 | C17 | C18 | 138.1° | 117.5° |
C12 | C17 | H3 | 109.3° | 115.5° |
C08 | C09 | C10 | 120.1° | 119.8° |
C09 | C08 | C07 | 119.5° | 119.7° |
C08 | C09 | H15 | 119.9° | 120.1° |
C09 | C10 | C04 | 120.3° | 120.4° |
C09 | C10 | H1 | 119.9° | 119.8° |
C10 | C09 | H15 | 120.0° | 120.1° |
C08 | C07 | C03 | 120.4° | 120.2° |
C08 | C07 | H14 | 119.8° | 119.9° |
C10 | C04 | C03 | 120.0° | 119.9° |
C10 | C04 | O05 | 118.1° | 118.4° |
C04 | C10 | H1 | 119.9° | 119.8° |
C07 | C03 | C04 | 119.8° | 119.9° |
C07 | C03 | C02 | 118.1° | 118.7° |
C03 | C07 | H14 | 119.8° | 119.9° |
C19 | C17 | C18 | 59.9° | 60.0° |
C17 | C19 | C18 | 60.0° | 60.0° |
C19 | C17 | H3 | 109.5° | 117.5° |
C17 | C19 | H19 | 120.0° | 117.5° |
C17 | C19 | H20 | 120.0° | 117.5° |
C17 | C18 | C19 | 60.1° | 60.0° |
C18 | C17 | H3 | 109.5° | 117.5° |
C17 | C18 | H17 | 120.0° | 117.5° |
C17 | C18 | H18 | 120.0° | 117.5° |
C03 | C04 | O05 | 121.9° | 121.7° |
C04 | C03 | C02 | 122.1° | 121.4° |
C04 | O05 | C06 | 113.1° | 117.9° |
C03 | C02 | C01 | 115.7° | 109.7° |
C03 | C02 | H10 | 107.9° | 109.4° |
C03 | C02 | H11 | 107.9° | 109.4° |
C19 | C18 | H17 | 120.0° | 117.5° |
C19 | C18 | H18 | 120.0° | 117.5° |
C18 | C19 | H19 | 120.0° | 117.5° |
C18 | C19 | H20 | 120.0° | 117.5° |
O05 | C06 | C01 | 110.9° | 108.4° |
O05 | C06 | H12 | 109.1° | 109.7° |
O05 | C06 | H13 | 109.1° | 109.6° |
C06 | C01 | C02 | 112.9° | 108.3° |
C06 | C01 | H8 | 108.6° | 109.7° |
C06 | C01 | H9 | 108.6° | 109.8° |
C01 | C06 | H12 | 109.1° | 109.7° |
C01 | C06 | H13 | 109.1° | 109.7° |
C02 | C01 | H8 | 108.6° | 109.7° |
C02 | C01 | H9 | 108.6° | 109.7° |
C01 | C02 | H10 | 107.9° | 109.4° |
C01 | C02 | H11 | 107.9° | 109.5° |
H5 | C26 | H6 | 109.4° | 115.5° |
H8 | C01 | H9 | 109.5° | 109.7° |
H10 | C02 | H11 | 109.5° | 109.4° |
H12 | C06 | H13 | 109.5° | 109.7° |
H17 | C18 | H18 | 109.4° | 115.5° |
H19 | C19 | H20 | 109.4° | 115.5° |
H21 | C23 | H22 | 109.5° | 109.4° |
H21 | C23 | H23 | 109.4° | 109.4° |
H22 | C23 | H23 | 109.5° | 109.5° |
H24 | C25 | H25 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C26 | C25 | H5 | 109.5° | 107.6° |
C28 | C26 | C25 | H6 | 109.5° | 107.6° |
C26 | C28 | O27 | C25 | 67.3° | 68.7° |
C26 | C28 | O27 | H7 | 146.3° | 145.7° |
C26 | C28 | O27 | C20 | 139.6° | 150.0° |
C26 | C28 | C25 | H7 | 106.9° | 107.5° |
C28 | C26 | H5 | H6 | 144.7° | 145.8° |
C28 | C26 | C25 | H24 | 109.5° | 107.5° |
C28 | C26 | C25 | H25 | 109.4° | 107.5° |
C25 | C26 | H5 | H6 | 144.7° | 145.6° |
C26 | C25 | H24 | H25 | 144.8° | 145.8° |
C23 | C15 | C14 | C16 | 180.0° | 180.0° |
C23 | C15 | C16 | C20 | 0.0° | 0.0° |
C23 | C15 | C14 | C13 | 179.9° | 179.9° |
C23 | C15 | C16 | C11 | 179.7° | 179.8° |
C23 | C15 | C14 | H16 | 0.1° | 0.0° |
C15 | C23 | H21 | H22 | 120.0° | 120.0° |
C15 | C23 | H21 | H23 | 120.0° | 120.0° |
C15 | C23 | H22 | H23 | 120.0° | 120.1° |
O27 | C28 | C25 | H7 | 147.2° | 145.0° |
C28 | O27 | C20 | C21 | 167.0° | 90.0° |
C28 | O27 | C20 | C16 | 69.1° | 150.0° |
C28 | O27 | C20 | H4 | 48.8° | 30.0° |
O27 | C28 | C26 | H5 | 3.5° | 0.0° |
O27 | C28 | C26 | H6 | 144.5° | 145.1° |
O27 | C28 | C25 | H24 | 3.6° | 0.0° |
O27 | C28 | C25 | H25 | 144.6° | 145.0° |
C20 | O27 | C28 | C25 | 72.4° | 141.4° |
O27 | C20 | C21 | O22 | 30.5° | 5.0° |
O27 | C20 | C21 | C16 | 124.2° | 120.0° |
O27 | C20 | C21 | H4 | 119.1° | 120.0° |
O27 | C20 | C21 | O24 | 149.6° | 175.0° |
O27 | C20 | C16 | C15 | 55.4° | 45.0° |
O27 | C20 | C16 | H4 | 119.0° | 120.0° |
O27 | C20 | C16 | C11 | 124.9° | 134.7° |
C20 | O27 | C28 | H7 | 74.1° | 4.3° |
C28 | C25 | H24 | H25 | 144.8° | 145.7° |
O22 | C21 | C20 | O24 | 179.9° | 180.0° |
O22 | C21 | C20 | C16 | 154.7° | 115.0° |
O22 | C21 | C20 | H4 | 88.6° | 125.0° |
O22 | C21 | O24 | H26 | 0.0° | 0.0° |
C21 | C20 | C16 | C15 | 68.8° | 75.0° |
C21 | C20 | C16 | H4 | 116.9° | 120.0° |
C21 | C20 | C16 | C11 | 110.9° | 105.3° |
C20 | C21 | O24 | H26 | 179.9° | 180.0° |
O24 | C21 | C20 | C16 | 25.4° | 65.0° |
O24 | C21 | C20 | H4 | 91.3° | 55.0° |
C14 | C15 | C16 | C20 | 180.0° | 180.0° |
C15 | C14 | C13 | H16 | 180.0° | 179.9° |
C14 | C15 | C16 | C11 | 0.3° | 0.3° |
C15 | C14 | C13 | C12 | 0.2° | 0.1° |
C15 | C14 | C13 | H2 | 179.9° | 179.7° |
C14 | C15 | C23 | H21 | 90.0° | 90.0° |
C14 | C15 | C23 | H22 | 150.0° | 150.0° |
C14 | C15 | C23 | H23 | 30.0° | 30.0° |
C15 | C16 | C20 | C11 | 179.7° | 179.7° |
C16 | C15 | C14 | C13 | 0.1° | 0.0° |
C15 | C16 | C11 | C12 | 0.6° | 0.5° |
C15 | C16 | C11 | C08 | 179.5° | 180.0° |
C15 | C16 | C20 | H4 | 174.3° | 165.0° |
C16 | C15 | C14 | H16 | 179.9° | 180.0° |
C16 | C15 | C23 | H21 | 90.0° | 90.1° |
C16 | C15 | C23 | H22 | 30.0° | 29.9° |
C16 | C15 | C23 | H23 | 150.0° | 150.0° |
C20 | C16 | C11 | C12 | 179.7° | 179.7° |
C20 | C16 | C11 | C08 | 0.8° | 0.2° |
C14 | C13 | C12 | H2 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 0.5° | 0.2° |
C14 | C13 | C12 | C17 | 179.9° | 179.7° |
C16 | C11 | C12 | C13 | 0.7° | 0.5° |
C16 | C11 | C12 | C08 | 178.8° | 179.5° |
C16 | C11 | C12 | C17 | 179.9° | 179.4° |
C16 | C11 | C08 | C09 | 100.1° | 114.8° |
C16 | C11 | C08 | C07 | 79.9° | 64.5° |
C11 | C16 | C20 | H4 | 5.9° | 14.8° |
C13 | C12 | C11 | C17 | 179.4° | 179.9° |
C13 | C12 | C11 | C08 | 179.5° | 180.0° |
C13 | C12 | C17 | C19 | 10.2° | 60.0° |
C13 | C12 | C17 | C18 | 65.9° | 8.6° |
C13 | C12 | C17 | H3 | 137.0° | 154.3° |
C12 | C13 | C14 | H16 | 179.8° | 180.0° |
C12 | C11 | C08 | C09 | 78.8° | 65.7° |
C12 | C11 | C08 | C07 | 101.3° | 115.0° |
C11 | C12 | C17 | C19 | 170.3° | 120.0° |
C11 | C12 | C17 | C18 | 113.5° | 171.4° |
C11 | C12 | C13 | H2 | 179.6° | 180.0° |
C11 | C12 | C17 | H3 | 43.5° | 25.7° |
C08 | C11 | C12 | C17 | 1.0° | 0.1° |
C11 | C08 | C09 | C07 | 179.9° | 179.3° |
C11 | C08 | C09 | C10 | 179.9° | 179.6° |
C11 | C08 | C07 | C03 | 179.7° | 180.0° |
C11 | C08 | C07 | H14 | 0.3° | 0.5° |
C11 | C08 | C09 | H15 | 0.1° | 0.3° |
C12 | C17 | C19 | C18 | 131.5° | 107.5° |
C12 | C17 | C19 | H3 | 126.7° | 145.0° |
C12 | C17 | C18 | H3 | 157.0° | 145.0° |
C17 | C12 | C13 | H2 | 0.1° | 0.1° |
C12 | C17 | C18 | H17 | 8.2° | 0.0° |
C12 | C17 | C18 | H18 | 149.2° | 145.0° |
C12 | C17 | C19 | H19 | 119.1° | 145.0° |
C12 | C17 | C19 | H20 | 22.0° | 0.0° |
C08 | C09 | C10 | H15 | 180.0° | 179.9° |
C08 | C09 | C10 | C04 | 0.1° | 0.1° |
C09 | C08 | C07 | C03 | 0.3° | 0.7° |
C08 | C09 | C10 | H1 | 179.9° | 179.7° |
C09 | C08 | C07 | H14 | 179.7° | 179.8° |
C10 | C09 | C08 | C07 | 0.0° | 0.4° |
C09 | C10 | C04 | H1 | 180.0° | 179.6° |
C09 | C10 | C04 | C03 | 0.1° | 0.2° |
C09 | C10 | C04 | O05 | 180.0° | 179.9° |
C08 | C07 | C03 | H14 | 180.0° | 179.5° |
C08 | C07 | C03 | C04 | 0.4° | 0.6° |
C08 | C07 | C03 | C02 | 179.9° | 179.3° |
C07 | C08 | C09 | H15 | 179.9° | 179.5° |
C10 | C04 | C03 | C07 | 0.3° | 0.2° |
C10 | C04 | C03 | O05 | 179.9° | 179.7° |
C10 | C04 | C03 | C02 | 180.0° | 179.7° |
C10 | C04 | O05 | C06 | 147.6° | 163.0° |
C04 | C10 | C09 | H15 | 180.0° | 180.0° |
C07 | C03 | C04 | C02 | 179.7° | 179.9° |
C07 | C03 | C04 | O05 | 179.8° | 179.5° |
C07 | C03 | C02 | C01 | 173.5° | 162.2° |
C07 | C03 | C02 | H10 | 65.5° | 42.1° |
C07 | C03 | C02 | H11 | 52.6° | 77.7° |
C19 | C17 | C18 | H3 | 101.7° | 107.5° |
C17 | C19 | C18 | H19 | 109.5° | 107.5° |
C17 | C19 | C18 | H20 | 109.5° | 107.5° |
C19 | C17 | C18 | H17 | 109.5° | 107.5° |
C19 | C17 | C18 | H18 | 109.5° | 107.5° |
C17 | C19 | H19 | H20 | 144.8° | 145.7° |
C17 | C18 | H17 | H18 | 144.7° | 145.6° |
C03 | C04 | O05 | C06 | 32.3° | 17.3° |
C04 | C03 | C02 | C01 | 6.8° | 17.9° |
C03 | C04 | C10 | H1 | 179.9° | 179.8° |
C04 | C03 | C02 | H10 | 114.1° | 137.9° |
C04 | C03 | C02 | H11 | 127.7° | 102.2° |
C04 | C03 | C07 | H14 | 179.6° | 179.8° |
O05 | C04 | C03 | C02 | 0.1° | 0.5° |
C04 | O05 | C06 | C01 | 55.2° | 49.3° |
O05 | C04 | C10 | H1 | 0.0° | 0.5° |
C04 | O05 | C06 | H12 | 65.0° | 70.5° |
C04 | O05 | C06 | H13 | 175.4° | 169.0° |
C03 | C02 | C01 | C06 | 17.5° | 48.2° |
C03 | C02 | C01 | H10 | 120.9° | 120.0° |
C03 | C02 | C01 | H11 | 120.9° | 120.1° |
C03 | C02 | C01 | H8 | 138.0° | 167.9° |
C03 | C02 | C01 | H9 | 103.0° | 71.5° |
C03 | C02 | H10 | H11 | 117.2° | 119.9° |
C02 | C03 | C07 | H14 | 0.1° | 0.2° |
C19 | C18 | H17 | H18 | 144.7° | 145.8° |
C18 | C19 | H19 | H20 | 144.7° | 145.7° |
O05 | C06 | C01 | H12 | 120.2° | 119.7° |
O05 | C06 | C01 | H13 | 120.2° | 119.7° |
O05 | C06 | C01 | C02 | 47.8° | 64.8° |
O05 | C06 | C01 | H8 | 168.3° | 175.5° |
O05 | C06 | C01 | H9 | 72.7° | 54.9° |
O05 | C06 | H12 | H13 | 119.4° | 120.5° |
C06 | C01 | C02 | H8 | 120.5° | 119.7° |
C06 | C01 | C02 | H9 | 120.5° | 119.8° |
C06 | C01 | H8 | H9 | 118.4° | 120.6° |
C06 | C01 | C02 | H10 | 138.4° | 168.3° |
C06 | C01 | C02 | H11 | 103.4° | 71.8° |
C01 | C06 | H12 | H13 | 119.3° | 120.6° |
C02 | C01 | H8 | H9 | 118.4° | 120.6° |
C01 | C02 | H10 | H11 | 117.1° | 119.9° |
C02 | C01 | C06 | H12 | 72.4° | 55.0° |
C02 | C01 | C06 | H13 | 168.1° | 175.5° |
H1 | C10 | C09 | H15 | 0.0° | 0.4° |
H2 | C13 | C14 | H16 | 0.2° | 0.2° |
H3 | C17 | C18 | H17 | 148.8° | 145.0° |
H3 | C17 | C18 | H18 | 7.8° | 0.0° |
H3 | C17 | C19 | H19 | 7.7° | 0.0° |
H3 | C17 | C19 | H20 | 148.8° | 145.0° |
H5 | C26 | C28 | H7 | 143.6° | 145.1° |
H5 | C26 | C25 | H24 | 0.0° | 0.1° |
H5 | C26 | C25 | H25 | 141.1° | 145.0° |
H6 | C26 | C28 | H7 | 2.6° | 0.0° |
H6 | C26 | C25 | H24 | 141.0° | 145.0° |
H6 | C26 | C25 | H25 | 0.1° | 0.1° |
H7 | C28 | C25 | H24 | 143.7° | 145.0° |
H7 | C28 | C25 | H25 | 2.6° | 0.0° |
H8 | C01 | C02 | H10 | 101.1° | 72.0° |
H8 | C01 | C02 | H11 | 17.1° | 47.8° |
H8 | C01 | C06 | H12 | 48.1° | 64.7° |
H8 | C01 | C06 | H13 | 71.5° | 55.9° |
H9 | C01 | C02 | H10 | 17.9° | 48.5° |
H9 | C01 | C02 | H11 | 136.1° | 168.4° |
H9 | C01 | C06 | H12 | 167.1° | 174.7° |
H9 | C01 | C06 | H13 | 47.6° | 64.8° |
H17 | C18 | C19 | H19 | 141.0° | 145.0° |
H17 | C18 | C19 | H20 | 0.0° | 0.0° |
H18 | C18 | C19 | H19 | 0.0° | 0.1° |
H18 | C18 | C19 | H20 | 141.0° | 145.0° |
H21 | C23 | H22 | H23 | 120.0° | 120.0° |