LGJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C6 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C9 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.48Å | 1.46Å | Aromatic |
C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C22 | sing | 1.48Å | 1.45Å | |
C16 | N29 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | N32 | sing | 1.40Å | 1.40Å | |
C18 | F37 | sing | 1.35Å | 1.33Å | |
C19 | S41 | sing | 1.76Å | 1.77Å | |
C20 | C24 | sing | 1.47Å | 1.48Å | |
C20 | N29 | sing | 1.37Å | 1.38Å | Aromatic |
C21 | C26 | sing | 1.51Å | 1.48Å | |
C21 | N27 | doub | 1.31Å | 1.34Å | Aromatic |
C22 | N28 | doub | 1.30Å | 1.29Å | |
C22 | N30 | sing | 1.38Å | 1.36Å | |
C23 | N30 | sing | 1.35Å | 1.38Å | |
C23 | N31 | sing | 1.35Å | 1.40Å | |
C23 | O33 | doub | 1.22Å | 1.23Å | |
C24 | N32 | sing | 1.35Å | 1.41Å | |
C24 | O34 | doub | 1.22Å | 1.22Å | |
C25 | S41 | sing | 1.81Å | 1.77Å | |
C26 | F38 | sing | 1.40Å | 1.37Å | |
C26 | F39 | sing | 1.40Å | 1.38Å | |
C26 | F40 | sing | 1.40Å | 1.36Å | |
N27 | N29 | sing | 1.40Å | 1.33Å | Aromatic |
N28 | N31 | sing | 1.40Å | 1.37Å | |
O35 | S41 | doub | 1.42Å | 1.45Å | |
O36 | S41 | doub | 1.42Å | 1.47Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
C25 | H25B | sing | 1.09Å | 1.10Å | |
N30 | HN30 | sing | 0.97Å | 1.00Å | |
N31 | HN31 | sing | 0.97Å | 1.00Å | |
N32 | HN32 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C4 | 119.4° | 120.1° |
C1 | C2 | C9 | 119.6° | 120.3° |
C2 | C1 | H1 | 120.3° | 119.9° |
C1 | C2 | H2 | 120.2° | 119.9° |
C1 | C4 | C14 | 121.3° | 119.9° |
C4 | C1 | H1 | 120.3° | 120.0° |
C1 | C4 | H4 | 119.4° | 120.0° |
C2 | C9 | C19 | 121.2° | 120.1° |
C9 | C2 | H2 | 120.2° | 119.9° |
C2 | C9 | H9 | 119.4° | 119.9° |
C6 | C3 | C7 | 120.4° | 120.2° |
C3 | C6 | C15 | 119.5° | 120.0° |
C6 | C3 | H3 | 119.8° | 119.9° |
C3 | C6 | H6 | 120.2° | 120.0° |
C3 | C7 | C16 | 119.3° | 120.2° |
C7 | C3 | H3 | 119.8° | 119.9° |
C3 | C7 | H7 | 120.4° | 119.9° |
C4 | C14 | C13 | 116.8° | 120.1° |
C4 | C14 | C19 | 119.4° | 119.7° |
C14 | C4 | H4 | 119.3° | 120.1° |
C8 | C5 | C13 | 120.6° | 120.0° |
C5 | C8 | C17 | 118.9° | 120.1° |
C8 | C5 | H5 | 119.7° | 120.0° |
C5 | C8 | H8 | 120.6° | 120.0° |
C5 | C13 | C10 | 119.8° | 119.9° |
C5 | C13 | C14 | 121.9° | 120.0° |
C13 | C5 | H5 | 119.7° | 120.0° |
C6 | C15 | C11 | 120.1° | 119.7° |
C6 | C15 | C22 | 121.0° | 120.1° |
C15 | C6 | H6 | 120.3° | 119.9° |
C7 | C16 | C11 | 120.2° | 120.0° |
C7 | C16 | N29 | 123.3° | 120.0° |
C16 | C7 | H7 | 120.3° | 119.9° |
C8 | C17 | C18 | 119.8° | 120.1° |
C8 | C17 | N32 | 120.8° | 120.0° |
C17 | C8 | H8 | 120.6° | 119.9° |
C9 | C19 | C14 | 119.0° | 119.9° |
C9 | C19 | S41 | 118.1° | 120.1° |
C19 | C9 | H9 | 119.4° | 120.0° |
C13 | C10 | C18 | 119.7° | 119.9° |
C10 | C13 | C14 | 118.2° | 120.0° |
C13 | C10 | H10 | 120.2° | 120.1° |
C10 | C18 | C17 | 121.2° | 120.0° |
C10 | C18 | F37 | 118.8° | 120.0° |
C18 | C10 | H10 | 120.2° | 120.0° |
C15 | C11 | C16 | 120.5° | 119.8° |
C11 | C15 | C22 | 118.9° | 120.1° |
C15 | C11 | H11 | 119.7° | 120.1° |
C11 | C16 | N29 | 116.5° | 120.0° |
C16 | C11 | H11 | 119.8° | 120.1° |
C20 | C12 | C21 | 104.0° | 107.7° |
C12 | C20 | C24 | 128.5° | 126.6° |
C12 | C20 | N29 | 105.7° | 107.0° |
C20 | C12 | H12 | 128.0° | 126.1° |
C12 | C21 | C26 | 128.3° | 125.5° |
C12 | C21 | N27 | 113.2° | 108.8° |
C21 | C12 | H12 | 128.0° | 126.2° |
C13 | C14 | C19 | 123.8° | 120.2° |
C14 | C19 | S41 | 122.9° | 120.1° |
C15 | C22 | N28 | 126.0° | 125.8° |
C15 | C22 | N30 | 119.0° | 125.7° |
C16 | N29 | C20 | 128.7° | 126.2° |
C16 | N29 | N27 | 117.3° | 126.1° |
C18 | C17 | N32 | 119.3° | 119.9° |
C17 | C18 | F37 | 120.0° | 120.0° |
C17 | N32 | C24 | 125.3° | 120.0° |
C17 | N32 | HN32 | 117.4° | 120.1° |
C19 | S41 | C25 | 104.5° | 104.5° |
C19 | S41 | O35 | 108.4° | 104.2° |
C19 | S41 | O36 | 108.1° | 104.3° |
C24 | C20 | N29 | 125.8° | 126.5° |
C20 | C24 | N32 | 118.2° | 120.0° |
C20 | C24 | O34 | 120.0° | 120.0° |
C20 | N29 | N27 | 114.0° | 107.7° |
C26 | C21 | N27 | 118.5° | 125.6° |
C21 | C26 | F38 | 114.8° | 109.5° |
C21 | C26 | F39 | 115.0° | 109.5° |
C21 | C26 | F40 | 112.9° | 109.5° |
C21 | N27 | N29 | 103.1° | 108.8° |
N28 | C22 | N30 | 115.0° | 108.5° |
C22 | N28 | N31 | 103.4° | 108.1° |
C22 | N30 | C23 | 106.1° | 108.3° |
C22 | N30 | HN30 | 126.9° | 125.9° |
N30 | C23 | N31 | 103.9° | 107.6° |
N30 | C23 | O33 | 128.6° | 126.2° |
C23 | N30 | HN30 | 126.9° | 125.9° |
N31 | C23 | O33 | 127.5° | 126.2° |
C23 | N31 | N28 | 111.6° | 107.5° |
C23 | N31 | HN31 | 124.2° | 126.2° |
N32 | C24 | O34 | 121.8° | 120.0° |
C24 | N32 | HN32 | 117.3° | 120.0° |
C25 | S41 | O35 | 108.8° | 110.5° |
C25 | S41 | O36 | 106.4° | 110.6° |
S41 | C25 | H25 | 109.5° | 109.5° |
S41 | C25 | H25A | 109.5° | 109.5° |
S41 | C25 | H25B | 109.5° | 109.5° |
F38 | C26 | F39 | 101.1° | 109.4° |
F38 | C26 | F40 | 105.1° | 109.5° |
F39 | C26 | F40 | 106.7° | 109.5° |
N28 | N31 | HN31 | 124.2° | 126.3° |
O35 | S41 | O36 | 119.7° | 121.0° |
H25 | C25 | H25A | 109.5° | 109.5° |
H25 | C25 | H25B | 109.5° | 109.5° |
H25A | C25 | H25B | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C4 | H1 | 180.0° | 179.7° |
C1 | C2 | C9 | H2 | 180.0° | 180.0° |
C2 | C1 | C4 | C14 | 0.4° | 0.0° |
C1 | C2 | C9 | C19 | 0.7° | 0.0° |
C2 | C1 | C4 | H4 | 179.7° | 180.0° |
C1 | C2 | C9 | H9 | 179.3° | 179.9° |
C4 | C1 | C2 | C9 | 0.4° | 0.0° |
C1 | C4 | C14 | H4 | 180.0° | 180.0° |
C1 | C4 | C14 | C13 | 179.6° | 180.0° |
C1 | C4 | C14 | C19 | 0.6° | 0.0° |
C4 | C1 | C2 | H2 | 179.6° | 180.0° |
C2 | C9 | C19 | H9 | 180.0° | 179.9° |
C2 | C9 | C19 | C14 | 0.9° | 0.0° |
C2 | C9 | C19 | S41 | 179.8° | 180.0° |
C9 | C2 | C1 | H1 | 179.6° | 179.7° |
C6 | C3 | C7 | H3 | 180.0° | 179.7° |
C3 | C6 | C15 | H6 | 180.0° | 179.9° |
C6 | C3 | C7 | C16 | 0.2° | 0.0° |
C3 | C6 | C15 | C11 | 0.3° | 0.1° |
C3 | C6 | C15 | C22 | 177.8° | 179.9° |
C6 | C3 | C7 | H7 | 179.8° | 180.0° |
C7 | C3 | C6 | C15 | 0.2° | 0.1° |
C3 | C7 | C16 | H7 | 180.0° | 180.0° |
C3 | C7 | C16 | C11 | 1.0° | 0.0° |
C3 | C7 | C16 | N29 | 179.5° | 180.0° |
C7 | C3 | C6 | H6 | 179.9° | 180.0° |
C4 | C14 | C13 | C5 | 94.0° | 113.6° |
C4 | C14 | C19 | C9 | 0.9° | 0.1° |
C4 | C14 | C13 | C10 | 84.3° | 66.5° |
C4 | C14 | C13 | C19 | 179.0° | 180.0° |
C4 | C14 | C19 | S41 | 179.8° | 180.0° |
C14 | C4 | C1 | H1 | 179.7° | 179.7° |
C8 | C5 | C13 | H5 | 180.0° | 179.8° |
C5 | C8 | C17 | H8 | 180.0° | 180.0° |
C8 | C5 | C13 | C10 | 0.9° | 0.0° |
C8 | C5 | C13 | C14 | 179.2° | 180.0° |
C5 | C8 | C17 | C18 | 0.4° | 0.0° |
C5 | C8 | C17 | N32 | 178.9° | 180.0° |
C13 | C5 | C8 | C17 | 0.1° | 0.1° |
C5 | C13 | C10 | C14 | 178.4° | 179.9° |
C5 | C13 | C10 | C18 | 1.2° | 0.0° |
C5 | C13 | C14 | C19 | 87.0° | 66.4° |
C13 | C5 | C8 | H8 | 179.9° | 180.0° |
C5 | C13 | C10 | H10 | 178.8° | 179.9° |
C6 | C15 | C11 | C22 | 177.6° | 180.0° |
C6 | C15 | C11 | C16 | 1.1° | 0.0° |
C6 | C15 | C22 | N28 | 3.1° | 180.0° |
C6 | C15 | C22 | N30 | 173.7° | 0.3° |
C15 | C6 | C3 | H3 | 179.9° | 179.8° |
C6 | C15 | C11 | H11 | 178.9° | 180.0° |
C7 | C16 | C11 | C15 | 1.5° | 0.0° |
C7 | C16 | C11 | N29 | 178.6° | 180.0° |
C7 | C16 | N29 | C20 | 81.2° | 45.2° |
C7 | C16 | N29 | N27 | 101.8° | 134.9° |
C16 | C7 | C3 | H3 | 179.8° | 179.7° |
C7 | C16 | C11 | H11 | 178.6° | 180.0° |
C8 | C17 | C18 | C10 | 0.2° | 0.0° |
C8 | C17 | C18 | N32 | 178.5° | 179.9° |
C8 | C17 | C18 | F37 | 180.0° | 180.0° |
C8 | C17 | N32 | C24 | 45.3° | 18.2° |
C17 | C8 | C5 | H5 | 179.9° | 179.7° |
C8 | C17 | N32 | HN32 | 134.7° | 161.8° |
C9 | C19 | C14 | C13 | 179.8° | 180.0° |
C9 | C19 | C14 | S41 | 179.3° | 180.0° |
C9 | C19 | S41 | C25 | 11.0° | 116.3° |
C9 | C19 | S41 | O35 | 126.9° | 127.6° |
C9 | C19 | S41 | O36 | 102.0° | 0.2° |
C19 | C9 | C2 | H2 | 179.3° | 180.0° |
C13 | C10 | C18 | H10 | 180.0° | 180.0° |
C10 | C13 | C14 | C19 | 94.7° | 113.5° |
C13 | C10 | C18 | C17 | 0.6° | 0.0° |
C13 | C10 | C18 | F37 | 179.2° | 180.0° |
C10 | C13 | C5 | H5 | 179.1° | 179.7° |
C18 | C10 | C13 | C14 | 179.5° | 179.9° |
C10 | C18 | C17 | F37 | 179.9° | 180.0° |
C10 | C18 | C17 | N32 | 178.6° | 180.0° |
C15 | C11 | C16 | H11 | 180.0° | 179.9° |
C15 | C11 | C16 | N29 | 179.9° | 180.0° |
C11 | C15 | C22 | N28 | 179.3° | 0.1° |
C11 | C15 | C22 | N30 | 3.8° | 179.7° |
C11 | C15 | C6 | H6 | 179.7° | 180.0° |
C16 | C11 | C15 | C22 | 178.7° | 179.9° |
C11 | C16 | N29 | C20 | 100.3° | 134.8° |
C11 | C16 | N29 | N27 | 76.8° | 45.1° |
C11 | C16 | C7 | H7 | 179.0° | 180.0° |
C20 | C12 | C21 | H12 | 180.0° | 179.8° |
C12 | C20 | N29 | C16 | 178.1° | 180.0° |
C12 | C20 | C24 | N29 | 178.9° | 179.9° |
C20 | C12 | C21 | C26 | 179.2° | 180.0° |
C20 | C12 | C21 | N27 | 0.4° | 0.0° |
C12 | C20 | C24 | N32 | 25.7° | 5.6° |
C12 | C20 | C24 | O34 | 153.9° | 174.3° |
C12 | C20 | N29 | N27 | 1.0° | 0.1° |
C21 | C12 | C20 | C24 | 179.8° | 179.9° |
C21 | C12 | C20 | N29 | 0.8° | 0.1° |
C12 | C21 | C26 | N27 | 179.6° | 180.0° |
C12 | C21 | C26 | F38 | 79.4° | 90.0° |
C12 | C21 | C26 | F39 | 163.9° | 150.0° |
C12 | C21 | C26 | F40 | 41.1° | 30.0° |
C12 | C21 | N27 | N29 | 0.2° | 0.0° |
C13 | C14 | C19 | S41 | 0.9° | 0.0° |
C13 | C14 | C4 | H4 | 0.4° | 0.0° |
C14 | C13 | C5 | H5 | 0.8° | 0.2° |
C14 | C13 | C10 | H10 | 0.4° | 0.0° |
C14 | C19 | S41 | C25 | 169.6° | 63.7° |
C14 | C19 | S41 | O35 | 53.8° | 52.4° |
C14 | C19 | S41 | O36 | 77.4° | 179.8° |
C19 | C14 | C4 | H4 | 179.4° | 180.0° |
C14 | C19 | C9 | H9 | 179.1° | 180.0° |
C15 | C22 | N28 | N30 | 177.0° | 179.8° |
C15 | C22 | N30 | C23 | 178.6° | 180.0° |
C15 | C22 | N28 | N31 | 178.6° | 180.0° |
C22 | C15 | C6 | H6 | 2.2° | 0.0° |
C22 | C15 | C11 | H11 | 1.4° | 0.0° |
C15 | C22 | N30 | HN30 | 1.4° | 0.0° |
C16 | N29 | C20 | C24 | 2.8° | 0.1° |
C16 | N29 | C20 | N27 | 177.1° | 179.9° |
C16 | N29 | N27 | C21 | 178.2° | 180.0° |
N29 | C16 | C7 | H7 | 0.5° | 0.0° |
N29 | C16 | C11 | H11 | 0.0° | 0.1° |
C18 | C17 | N32 | C24 | 133.2° | 161.9° |
C18 | C17 | C8 | H8 | 179.6° | 180.0° |
C17 | C18 | C10 | H10 | 179.3° | 180.0° |
C18 | C17 | N32 | HN32 | 46.8° | 18.1° |
N32 | C17 | C18 | F37 | 1.5° | 0.0° |
C17 | N32 | C24 | C20 | 177.4° | 175.0° |
C17 | N32 | C24 | HN32 | 180.0° | 180.0° |
C17 | N32 | C24 | O34 | 2.2° | 4.9° |
N32 | C17 | C8 | H8 | 1.1° | 0.0° |
F37 | C18 | C10 | H10 | 0.8° | 0.1° |
C19 | S41 | C25 | O35 | 115.6° | 111.6° |
C19 | S41 | C25 | O36 | 114.2° | 111.7° |
C19 | S41 | O35 | O36 | 124.5° | 116.7° |
S41 | C19 | C9 | H9 | 0.2° | 0.0° |
C19 | S41 | C25 | H25 | 180.0° | 60.0° |
C19 | S41 | C25 | H25A | 60.0° | 180.0° |
C19 | S41 | C25 | H25B | 60.0° | 60.0° |
C20 | C24 | N32 | O34 | 179.6° | 180.0° |
C24 | C20 | N29 | N27 | 179.9° | 179.9° |
C24 | C20 | C12 | H12 | 0.2° | 0.2° |
C20 | C24 | N32 | HN32 | 2.6° | 5.0° |
C20 | N29 | N27 | C21 | 0.7° | 0.0° |
N29 | C20 | C24 | N32 | 155.5° | 174.3° |
N29 | C20 | C24 | O34 | 24.9° | 5.8° |
N29 | C20 | C12 | H12 | 179.2° | 179.7° |
C21 | C26 | F38 | F39 | 124.4° | 120.0° |
C21 | C26 | F38 | F40 | 124.7° | 120.1° |
C21 | C26 | F39 | F40 | 126.1° | 120.1° |
C26 | C21 | N27 | N29 | 179.8° | 180.0° |
C26 | C21 | C12 | H12 | 0.8° | 0.3° |
N27 | C21 | C26 | F38 | 100.2° | 90.0° |
N27 | C21 | C26 | F39 | 16.5° | 30.0° |
N27 | C21 | C26 | F40 | 139.3° | 150.0° |
N27 | C21 | C12 | H12 | 179.6° | 179.7° |
N28 | C22 | N30 | C23 | 1.4° | 0.3° |
C22 | N28 | N31 | C23 | 1.2° | 0.1° |
N28 | C22 | N30 | HN30 | 178.6° | 179.8° |
C22 | N28 | N31 | HN31 | 178.8° | 179.9° |
C22 | N30 | C23 | HN30 | 180.0° | 180.0° |
C22 | N30 | C23 | N31 | 0.5° | 0.2° |
C22 | N30 | C23 | O33 | 179.3° | 180.0° |
N30 | C22 | N28 | N31 | 1.6° | 0.2° |
N30 | C23 | N31 | O33 | 179.8° | 179.8° |
N30 | C23 | N31 | N28 | 0.4° | 0.0° |
N30 | C23 | N31 | HN31 | 179.6° | 180.0° |
C23 | N31 | N28 | HN31 | 180.0° | 180.0° |
N31 | C23 | N30 | HN30 | 179.5° | 179.9° |
O33 | C23 | N31 | N28 | 179.8° | 179.8° |
O33 | C23 | N30 | HN30 | 0.7° | 0.1° |
O33 | C23 | N31 | HN31 | 0.2° | 0.2° |
O34 | C24 | N32 | HN32 | 177.8° | 175.1° |
C25 | S41 | O35 | O36 | 122.5° | 131.5° |
S41 | C25 | H25 | H25A | 120.0° | 120.0° |
S41 | C25 | H25 | H25B | 120.0° | 120.0° |
S41 | C25 | H25A | H25B | 120.0° | 120.0° |
F38 | C26 | F39 | F40 | 109.7° | 119.9° |
O35 | S41 | C25 | H25 | 64.4° | 51.6° |
O35 | S41 | C25 | H25A | 175.5° | 68.4° |
O35 | S41 | C25 | H25B | 55.6° | 171.6° |
O36 | S41 | C25 | H25 | 65.8° | 171.6° |
O36 | S41 | C25 | H25A | 54.2° | 68.3° |
O36 | S41 | C25 | H25B | 174.2° | 51.6° |
H1 | C1 | C2 | H2 | 0.4° | 0.3° |
H1 | C1 | C4 | H4 | 0.3° | 0.2° |
H2 | C2 | C9 | H9 | 0.7° | 0.0° |
H3 | C3 | C6 | H6 | 0.1° | 0.3° |
H3 | C3 | C7 | H7 | 0.2° | 0.3° |
H5 | C5 | C8 | H8 | 0.1° | 0.3° |
H25 | C25 | H25A | H25B | 120.0° | 120.0° |