A1LVB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | C5 | sing | 1.34Å | 1.32Å | |
C7 | F32 | sing | 1.40Å | 1.45Å | |
O13 | C5 | doub | 1.21Å | 1.24Å | |
C5 | C3 | sing | 1.51Å | 1.49Å | |
C26 | C27 | doub | 1.38Å | 1.35Å | Aromatic |
C6 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C7 | sing | 1.51Å | 1.51Å | |
C6 | C7 | sing | 1.51Å | 1.50Å | |
O9 | C2 | doub | 1.21Å | 1.26Å | |
N1 | C2 | sing | 1.35Å | 1.34Å | |
C27 | C30 | sing | 1.38Å | 1.36Å | Aromatic |
C4 | N1 | sing | 1.47Å | 1.47Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C8 | C4 | sing | 1.51Å | 1.50Å | |
C17 | C3 | sing | 1.53Å | 1.55Å | |
C28 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
CL31 | C30 | sing | 1.74Å | 1.73Å | |
C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
C12 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C14 | doub | 1.38Å | 1.33Å | Aromatic |
C11 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
C21 | C16 | sing | 1.51Å | 1.55Å | |
O18 | C15 | sing | 1.36Å | 1.37Å | |
C19 | O18 | sing | 1.43Å | 1.43Å | |
C25 | C20 | sing | 1.53Å | 1.54Å | |
C20 | C19 | sing | 1.53Å | 1.52Å | |
C22 | C20 | sing | 1.47Å | 1.46Å | |
C24 | C20 | sing | 1.53Å | 1.53Å | |
N23 | C22 | trip | 1.14Å | 1.10Å | |
C3 | H34 | sing | 1.09Å | 1.10Å | |
C4 | H35 | sing | 1.09Å | 1.10Å | |
N1 | H33 | sing | 0.97Å | 1.00Å | |
C7 | H36 | sing | 1.09Å | 1.10Å | |
C11 | H37 | sing | 1.08Å | 1.08Å | |
C12 | H38 | sing | 1.08Å | 1.08Å | |
C14 | H39 | sing | 1.08Å | 1.08Å | |
C17 | H41 | sing | 1.09Å | 1.10Å | |
C17 | H40 | sing | 1.09Å | 1.10Å | |
C17 | H42 | sing | 1.09Å | 1.10Å | |
C19 | H44 | sing | 1.09Å | 1.10Å | |
C19 | H43 | sing | 1.09Å | 1.10Å | |
C21 | H45 | sing | 1.09Å | 1.10Å | |
C21 | H47 | sing | 1.09Å | 1.10Å | |
C21 | H46 | sing | 1.09Å | 1.10Å | |
C24 | H50 | sing | 1.09Å | 1.10Å | |
C24 | H48 | sing | 1.09Å | 1.10Å | |
C24 | H49 | sing | 1.09Å | 1.10Å | |
C25 | H53 | sing | 1.09Å | 1.10Å | |
C25 | H52 | sing | 1.09Å | 1.10Å | |
C25 | H51 | sing | 1.09Å | 1.10Å | |
C26 | H54 | sing | 1.08Å | 1.08Å | |
C27 | H55 | sing | 1.08Å | 1.08Å | |
C28 | H56 | sing | 1.08Å | 1.08Å | |
C29 | H57 | sing | 1.08Å | 1.08Å | |
O10 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | C5 | O13 | 118.6° | 120.0° |
O10 | C5 | C3 | 116.3° | 120.0° |
C5 | O10 | H1 | 109.5° | 117.0° |
F32 | C7 | C2 | 106.2° | 109.5° |
F32 | C7 | C6 | 109.5° | 109.4° |
F32 | C7 | H36 | 110.7° | 109.4° |
O13 | C5 | C3 | 125.1° | 120.0° |
C5 | C3 | C4 | 109.8° | 109.5° |
C5 | C3 | C17 | 109.6° | 109.5° |
C5 | C3 | H34 | 109.4° | 109.5° |
C27 | C26 | C6 | 125.0° | 120.0° |
C26 | C27 | C30 | 115.8° | 120.0° |
C27 | C26 | H54 | 117.5° | 120.0° |
C26 | C27 | H55 | 122.1° | 120.0° |
C26 | C6 | C7 | 122.1° | 119.9° |
C26 | C6 | C28 | 119.1° | 120.0° |
C6 | C26 | H54 | 117.5° | 120.0° |
C2 | C7 | C6 | 110.3° | 109.5° |
C7 | C2 | O9 | 122.1° | 120.0° |
C7 | C2 | N1 | 116.4° | 119.9° |
C2 | C7 | H36 | 109.9° | 109.5° |
C7 | C6 | C28 | 118.6° | 120.0° |
C6 | C7 | H36 | 110.0° | 109.5° |
O9 | C2 | N1 | 121.4° | 120.0° |
C2 | N1 | C4 | 120.9° | 120.0° |
C2 | N1 | H33 | 119.6° | 120.1° |
C27 | C30 | CL31 | 120.3° | 120.0° |
C27 | C30 | C29 | 123.1° | 120.0° |
C30 | C27 | H55 | 122.1° | 120.0° |
N1 | C4 | C3 | 106.3° | 109.4° |
N1 | C4 | C8 | 111.5° | 109.5° |
N1 | C4 | H35 | 109.1° | 109.4° |
C4 | N1 | H33 | 119.6° | 119.9° |
C3 | C4 | C8 | 112.9° | 109.5° |
C4 | C3 | C17 | 110.7° | 109.5° |
C4 | C3 | H34 | 108.7° | 109.5° |
C3 | C4 | H35 | 108.2° | 109.5° |
C4 | C8 | C12 | 117.9° | 120.0° |
C4 | C8 | C11 | 122.6° | 120.0° |
C8 | C4 | H35 | 108.7° | 109.5° |
C17 | C3 | H34 | 108.6° | 109.4° |
C3 | C17 | H41 | 109.5° | 109.5° |
C3 | C17 | H40 | 109.5° | 109.5° |
C3 | C17 | H42 | 109.5° | 109.5° |
C6 | C28 | C29 | 116.0° | 120.0° |
C6 | C28 | H56 | 122.0° | 120.0° |
CL31 | C30 | C29 | 116.6° | 120.0° |
C30 | C29 | C28 | 120.9° | 119.9° |
C30 | C29 | H57 | 119.6° | 120.1° |
C8 | C12 | C14 | 118.9° | 120.2° |
C12 | C8 | C11 | 119.4° | 120.0° |
C8 | C12 | H38 | 120.6° | 119.9° |
C12 | C14 | C16 | 120.8° | 120.0° |
C14 | C12 | H38 | 120.5° | 119.9° |
C12 | C14 | H39 | 119.6° | 120.0° |
C8 | C11 | C15 | 119.2° | 120.0° |
C8 | C11 | H37 | 120.4° | 120.0° |
C29 | C28 | H56 | 122.0° | 119.9° |
C28 | C29 | H57 | 119.5° | 120.0° |
C14 | C16 | C15 | 120.3° | 120.0° |
C14 | C16 | C21 | 120.3° | 120.0° |
C16 | C14 | H39 | 119.6° | 120.0° |
C11 | C15 | C16 | 121.0° | 119.9° |
C11 | C15 | O18 | 120.1° | 120.1° |
C15 | C11 | H37 | 120.4° | 120.0° |
C15 | C16 | C21 | 119.3° | 120.0° |
C16 | C15 | O18 | 118.6° | 120.1° |
C16 | C21 | H45 | 109.5° | 109.4° |
C16 | C21 | H47 | 109.4° | 109.5° |
C16 | C21 | H46 | 109.4° | 109.5° |
C15 | O18 | C19 | 122.5° | 117.0° |
O18 | C19 | C20 | 107.3° | 109.4° |
O18 | C19 | H44 | 110.0° | 109.4° |
O18 | C19 | H43 | 110.0° | 109.5° |
C25 | C20 | C19 | 110.4° | 109.5° |
C25 | C20 | C22 | 109.2° | 109.5° |
C25 | C20 | C24 | 107.7° | 109.4° |
C20 | C25 | H53 | 109.5° | 109.5° |
C20 | C25 | H52 | 109.5° | 109.5° |
C20 | C25 | H51 | 109.5° | 109.4° |
C19 | C20 | C22 | 109.0° | 109.5° |
C19 | C20 | C24 | 114.4° | 109.5° |
C20 | C19 | H44 | 110.0° | 109.5° |
C20 | C19 | H43 | 110.0° | 109.5° |
C22 | C20 | C24 | 105.8° | 109.4° |
C20 | C22 | N23 | 175.9° | 180.0° |
C20 | C24 | H50 | 109.5° | 109.4° |
C20 | C24 | H48 | 109.5° | 109.5° |
C20 | C24 | H49 | 109.5° | 109.4° |
H41 | C17 | H40 | 109.5° | 109.5° |
H41 | C17 | H42 | 109.5° | 109.4° |
H40 | C17 | H42 | 109.5° | 109.5° |
H44 | C19 | H43 | 109.5° | 109.5° |
H45 | C21 | H47 | 109.5° | 109.5° |
H45 | C21 | H46 | 109.5° | 109.5° |
H47 | C21 | H46 | 109.5° | 109.5° |
H50 | C24 | H48 | 109.5° | 109.5° |
H50 | C24 | H49 | 109.4° | 109.5° |
H48 | C24 | H49 | 109.5° | 109.5° |
H53 | C25 | H52 | 109.5° | 109.5° |
H53 | C25 | H51 | 109.5° | 109.4° |
H52 | C25 | H51 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | C5 | O13 | C3 | 179.1° | 180.0° |
O10 | C5 | C3 | C4 | 123.1° | 60.0° |
O10 | C5 | C3 | C17 | 115.1° | 180.0° |
O10 | C5 | C3 | H34 | 3.9° | 60.0° |
F32 | C7 | C6 | C26 | 67.0° | 125.0° |
F32 | C7 | C2 | C6 | 118.6° | 119.9° |
F32 | C7 | C2 | H36 | 119.9° | 120.0° |
F32 | C7 | C6 | H36 | 122.0° | 120.0° |
F32 | C7 | C2 | O9 | 22.2° | 74.7° |
F32 | C7 | C2 | N1 | 154.9° | 105.0° |
F32 | C7 | C6 | C28 | 107.0° | 54.7° |
O13 | C5 | C3 | C4 | 57.7° | 120.0° |
O13 | C5 | C3 | C17 | 64.0° | 0.0° |
O13 | C5 | C3 | H34 | 177.0° | 120.0° |
O13 | C5 | O10 | H1 | 0.0° | 0.0° |
C5 | C3 | C4 | N1 | 60.4° | 60.0° |
C5 | C3 | C4 | C17 | 121.1° | 120.0° |
C5 | C3 | C4 | H34 | 119.7° | 120.0° |
C5 | C3 | C4 | C8 | 177.0° | NaN° |
C5 | C3 | C17 | H34 | 119.5° | 120.0° |
C5 | C3 | C4 | H35 | 56.7° | 60.0° |
C5 | C3 | C17 | H41 | 180.0° | 60.0° |
C5 | C3 | C17 | H40 | 60.0° | 60.0° |
C5 | C3 | C17 | H42 | 60.0° | 180.0° |
C3 | C5 | O10 | H1 | 179.2° | 180.0° |
C27 | C26 | C6 | H54 | 180.0° | 180.0° |
C27 | C26 | C6 | C7 | 177.7° | 180.0° |
C26 | C27 | C30 | H55 | 180.0° | 179.9° |
C27 | C26 | C6 | C28 | 3.8° | 0.3° |
C26 | C27 | C30 | CL31 | 178.3° | 180.0° |
C26 | C27 | C30 | C29 | 2.6° | 0.5° |
C26 | C6 | C7 | C2 | 49.6° | 115.0° |
C26 | C6 | C7 | C28 | 173.9° | 179.7° |
C6 | C26 | C27 | C30 | 3.7° | 0.0° |
C26 | C6 | C28 | C29 | 2.5° | 0.0° |
C26 | C6 | C7 | H36 | 171.1° | 5.1° |
C6 | C26 | C27 | H55 | 176.3° | 180.0° |
C26 | C6 | C28 | H56 | 177.5° | 179.9° |
C2 | C7 | C6 | H36 | 121.5° | 120.1° |
C7 | C2 | O9 | N1 | 177.0° | 179.7° |
C7 | C2 | N1 | C4 | 176.5° | 180.0° |
C2 | C7 | C6 | C28 | 136.5° | 65.2° |
C7 | C2 | N1 | H33 | 3.5° | 0.0° |
C6 | C7 | C2 | O9 | 96.4° | 45.2° |
C6 | C7 | C2 | N1 | 86.5° | 135.1° |
C7 | C6 | C28 | C29 | 176.6° | 179.7° |
C7 | C6 | C26 | H54 | 2.3° | 0.0° |
C7 | C6 | C28 | H56 | 3.4° | 0.2° |
O9 | C2 | N1 | C4 | 6.3° | 0.3° |
O9 | C2 | N1 | H33 | 173.7° | 179.7° |
O9 | C2 | C7 | H36 | 142.1° | 165.3° |
C2 | N1 | C4 | H33 | 180.0° | 180.0° |
C2 | N1 | C4 | C3 | 170.6° | 85.0° |
C2 | N1 | C4 | C8 | 65.9° | 155.0° |
C2 | N1 | C4 | H35 | 54.2° | 35.0° |
N1 | C2 | C7 | H36 | 35.1° | 15.0° |
C27 | C30 | CL31 | C29 | 179.1° | 179.5° |
C27 | C30 | C29 | C28 | 1.7° | 0.8° |
C30 | C27 | C26 | H54 | 176.2° | 180.0° |
C27 | C30 | C29 | H57 | 178.3° | 179.7° |
N1 | C4 | C3 | C8 | 122.6° | 120.0° |
N1 | C4 | C3 | H35 | 117.0° | 119.9° |
N1 | C4 | C8 | H35 | 120.3° | 120.0° |
N1 | C4 | C3 | C17 | 178.5° | 180.0° |
N1 | C4 | C8 | C12 | 136.9° | 40.2° |
N1 | C4 | C8 | C11 | 44.0° | 140.0° |
N1 | C4 | C3 | H34 | 59.3° | 60.1° |
C3 | C4 | C8 | H35 | 120.1° | 120.0° |
C4 | C3 | C17 | H34 | 119.2° | 119.9° |
C3 | C4 | C8 | C12 | 103.4° | 79.8° |
C3 | C4 | C8 | C11 | 75.6° | 100.0° |
C3 | C4 | N1 | H33 | 9.4° | 95.1° |
C4 | C3 | C17 | H41 | 58.7° | 60.0° |
C4 | C3 | C17 | H40 | 61.3° | 180.0° |
C4 | C3 | C17 | H42 | 178.7° | 59.9° |
C8 | C4 | C3 | C17 | 55.9° | 60.0° |
C4 | C8 | C12 | C11 | 179.1° | 179.8° |
C4 | C8 | C12 | C14 | 179.8° | 180.0° |
C4 | C8 | C11 | C15 | 179.3° | 180.0° |
C8 | C4 | C3 | H34 | 63.3° | 60.0° |
C8 | C4 | N1 | H33 | 114.1° | 25.0° |
C4 | C8 | C11 | H37 | 0.7° | 0.0° |
C4 | C8 | C12 | H38 | 0.2° | 0.1° |
C17 | C3 | C4 | H35 | 64.5° | 60.1° |
C3 | C17 | H41 | H40 | 120.0° | 120.0° |
C3 | C17 | H41 | H42 | 120.0° | 120.0° |
C3 | C17 | H40 | H42 | 120.0° | 120.1° |
C6 | C28 | C29 | C30 | 1.6° | 0.5° |
C6 | C28 | C29 | H56 | 180.0° | 180.0° |
C28 | C6 | C7 | H36 | 15.0° | 174.7° |
C28 | C6 | C26 | H54 | 176.2° | 179.8° |
C6 | C28 | C29 | H57 | 178.4° | 180.0° |
CL31 | C30 | C29 | C28 | 179.2° | 179.8° |
CL31 | C30 | C27 | H55 | 1.7° | 0.1° |
CL31 | C30 | C29 | H57 | 0.8° | 0.3° |
C30 | C29 | C28 | H57 | 180.0° | 179.5° |
C29 | C30 | C27 | H55 | 177.3° | 179.5° |
C30 | C29 | C28 | H56 | 178.4° | 179.5° |
C8 | C12 | C14 | H38 | 180.0° | 179.9° |
C8 | C12 | C14 | C16 | 3.7° | 0.0° |
C12 | C8 | C11 | C15 | 1.6° | 0.2° |
C12 | C8 | C4 | H35 | 16.6° | 160.2° |
C12 | C8 | C11 | H37 | 178.4° | 179.8° |
C8 | C12 | C14 | H39 | 176.3° | 179.9° |
C14 | C12 | C8 | C11 | 0.7° | 0.2° |
C12 | C14 | C16 | H39 | 180.0° | 180.0° |
C12 | C14 | C16 | C15 | 7.1° | 0.3° |
C12 | C14 | C16 | C21 | 176.7° | 180.0° |
C8 | C11 | C15 | H37 | 180.0° | 180.0° |
C8 | C11 | C15 | C16 | 1.7° | 0.1° |
C8 | C11 | C15 | O18 | 176.1° | 180.0° |
C11 | C8 | C4 | H35 | 164.3° | 20.0° |
C11 | C8 | C12 | H38 | 179.3° | 179.7° |
C14 | C16 | C15 | C11 | 6.2° | 0.3° |
C14 | C16 | C15 | C21 | 176.2° | 179.7° |
C14 | C16 | C15 | O18 | 179.3° | 179.8° |
C16 | C14 | C12 | H38 | 176.3° | 179.9° |
C14 | C16 | C21 | H45 | 88.0° | 89.7° |
C14 | C16 | C21 | H47 | 151.9° | 30.2° |
C14 | C16 | C21 | H46 | 32.0° | 150.3° |
C11 | C15 | C16 | O18 | 174.5° | 179.9° |
C11 | C15 | C16 | C21 | 177.6° | 180.0° |
C11 | C15 | O18 | C19 | 2.4° | 0.0° |
C16 | C15 | O18 | C19 | 176.9° | 179.9° |
C16 | C15 | C11 | H37 | 178.3° | 180.0° |
C15 | C16 | C14 | H39 | 172.8° | 179.7° |
C15 | C16 | C21 | H45 | 88.2° | 90.0° |
C15 | C16 | C21 | H47 | 31.9° | 150.0° |
C15 | C16 | C21 | H46 | 151.9° | 30.0° |
C21 | C16 | C15 | O18 | 3.2° | 0.0° |
C21 | C16 | C14 | H39 | 3.3° | 0.1° |
C16 | C21 | H45 | H47 | 120.0° | 120.0° |
C16 | C21 | H45 | H46 | 120.0° | 120.0° |
C16 | C21 | H47 | H46 | 120.0° | 120.0° |
C15 | O18 | C19 | C20 | 171.2° | 180.0° |
O18 | C15 | C11 | H37 | 3.9° | 0.1° |
C15 | O18 | C19 | H44 | 69.1° | 60.0° |
C15 | O18 | C19 | H43 | 51.6° | 60.0° |
O18 | C19 | C20 | C25 | 175.5° | 60.0° |
O18 | C19 | C20 | H44 | 119.7° | 119.9° |
O18 | C19 | C20 | H43 | 119.6° | 120.0° |
O18 | C19 | C20 | C22 | 55.5° | 180.0° |
O18 | C19 | C20 | C24 | 62.8° | 60.0° |
O18 | C19 | H44 | H43 | 121.0° | 120.0° |
C25 | C20 | C19 | C22 | 120.0° | 120.0° |
C25 | C20 | C19 | C24 | 121.7° | 120.0° |
C25 | C20 | C22 | C24 | 115.7° | 119.9° |
C25 | C20 | C22 | N23 | 38.4° | 135.8° |
C25 | C20 | C19 | H44 | 64.8° | 180.0° |
C25 | C20 | C19 | H43 | 55.8° | 60.0° |
C25 | C20 | C24 | H50 | 180.0° | 60.1° |
C25 | C20 | C24 | H48 | 60.0° | 60.0° |
C25 | C20 | C24 | H49 | 60.0° | 180.0° |
C20 | C25 | H53 | H52 | 120.0° | 120.0° |
C20 | C25 | H53 | H51 | 120.0° | 119.9° |
C20 | C25 | H52 | H51 | 120.0° | 120.0° |
C19 | C20 | C22 | C24 | 123.6° | 120.0° |
C19 | C20 | C22 | N23 | 82.3° | 15.8° |
C20 | C19 | H44 | H43 | 121.0° | 120.0° |
C19 | C20 | C24 | H50 | 56.8° | 60.0° |
C19 | C20 | C24 | H48 | 63.2° | 180.0° |
C19 | C20 | C24 | H49 | 176.8° | 60.0° |
C19 | C20 | C25 | H53 | 180.0° | 59.9° |
C19 | C20 | C25 | H52 | 60.0° | 180.0° |
C19 | C20 | C25 | H51 | 60.0° | 60.0° |
C22 | C20 | C19 | H44 | 175.2° | 60.0° |
C22 | C20 | C19 | H43 | 64.2° | 60.0° |
C22 | C20 | C24 | H50 | 63.3° | 180.0° |
C22 | C20 | C24 | H48 | 176.7° | 60.0° |
C22 | C20 | C24 | H49 | 56.7° | 60.0° |
C22 | C20 | C25 | H53 | 60.1° | 60.1° |
C22 | C20 | C25 | H52 | 179.8° | 59.9° |
C22 | C20 | C25 | H51 | 59.9° | 180.0° |
C24 | C20 | C22 | N23 | 154.1° | 104.2° |
C24 | C20 | C19 | H44 | 56.9° | 60.0° |
C24 | C20 | C19 | H43 | 177.6° | 180.0° |
C20 | C24 | H50 | H48 | 120.0° | 120.0° |
C20 | C24 | H50 | H49 | 120.0° | 119.9° |
C20 | C24 | H48 | H49 | 120.0° | 120.0° |
C24 | C20 | C25 | H53 | 54.4° | 180.0° |
C24 | C20 | C25 | H52 | 65.7° | 60.0° |
C24 | C20 | C25 | H51 | 174.4° | 60.1° |
H34 | C3 | C4 | H35 | 176.4° | 180.0° |
H34 | C3 | C17 | H41 | 60.5° | 179.9° |
H34 | C3 | C17 | H40 | 179.5° | 60.0° |
H34 | C3 | C17 | H42 | 59.5° | 60.0° |
H35 | C4 | N1 | H33 | 125.8° | 145.0° |
H38 | C12 | C14 | H39 | 3.8° | 0.0° |
H41 | C17 | H40 | H42 | 120.0° | 119.9° |
H45 | C21 | H47 | H46 | 120.0° | 120.0° |
H50 | C24 | H48 | H49 | 120.0° | 120.0° |
H53 | C25 | H52 | H51 | 120.0° | 120.0° |
H54 | C26 | C27 | H55 | 3.8° | 0.0° |
H56 | C28 | C29 | H57 | 1.6° | 0.1° |