SQ8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C7 | N | sing | 1.32Å | 1.34Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
N | C6 | doub | 1.33Å | 1.34Å | Aromatic |
C10 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | F | sing | 1.35Å | 1.35Å | |
C6 | C5 | sing | 1.48Å | 1.49Å | |
C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | CL | sing | 1.74Å | 1.74Å | |
C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.48Å | 1.48Å | |
O | C | doub | 1.22Å | 1.23Å | |
C | C1 | sing | 1.46Å | 1.45Å | |
C | N1 | sing | 1.35Å | 1.37Å | |
C1 | C13 | doub | 1.37Å | 1.35Å | |
C16 | O1 | sing | 1.43Å | 1.43Å | |
C16 | C17 | sing | 1.53Å | 1.52Å | |
O1 | C15 | sing | 1.43Å | 1.40Å | |
N2 | C17 | sing | 1.47Å | 1.47Å | |
C15 | C14 | sing | 1.53Å | 1.52Å | |
C15 | O2 | sing | 1.43Å | 1.41Å | |
C14 | N1 | sing | 1.46Å | 1.46Å | |
N1 | C19 | sing | 1.38Å | 1.39Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C13 | C20 | sing | 1.41Å | 1.43Å | |
C18 | O2 | sing | 1.43Å | 1.43Å | |
C19 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
C19 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
C24 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
C22 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
C22 | N4 | sing | 1.39Å | 1.36Å | |
N4 | C23 | sing | 1.46Å | 1.45Å | |
C21 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H2 | sing | 1.09Å | 1.10Å | |
C23 | H3 | sing | 1.09Å | 1.10Å | |
C23 | H4 | sing | 1.09Å | 1.10Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
N4 | H6 | sing | 0.97Å | 1.00Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.08Å | 1.08Å | |
C8 | H17 | sing | 1.08Å | 1.08Å | |
C7 | H18 | sing | 1.08Å | 1.08Å | |
C4 | H19 | sing | 1.08Å | 1.08Å | |
N2 | H20 | sing | 1.01Å | 1.00Å | |
N2 | H21 | sing | 1.01Å | 1.00Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C8 | C9 | 118.9° | 119.4° |
C8 | C7 | N | 123.7° | 120.9° |
C7 | C8 | H17 | 120.6° | 120.3° |
C8 | C7 | H18 | 118.1° | 119.5° |
C8 | C9 | C10 | 118.4° | 118.5° |
C8 | C9 | H16 | 120.8° | 120.7° |
C9 | C8 | H17 | 120.6° | 120.3° |
C7 | N | C6 | 116.7° | 121.7° |
N | C7 | H18 | 118.2° | 119.6° |
C9 | C10 | C6 | 119.2° | 119.0° |
C9 | C10 | F | 118.9° | 120.5° |
C10 | C9 | H16 | 120.8° | 120.8° |
N | C6 | C10 | 123.2° | 120.5° |
N | C6 | C5 | 115.6° | 119.8° |
C6 | C10 | F | 121.9° | 120.5° |
C10 | C6 | C5 | 121.2° | 119.7° |
C6 | C5 | C4 | 121.2° | 120.0° |
C6 | C5 | C11 | 120.4° | 120.0° |
C4 | C5 | C11 | 118.3° | 120.0° |
C5 | C4 | C3 | 120.4° | 120.0° |
C5 | C4 | H19 | 119.8° | 120.0° |
C5 | C11 | C12 | 121.3° | 120.1° |
C5 | C11 | H9 | 119.4° | 120.0° |
C4 | C3 | CL | 117.7° | 120.0° |
C4 | C3 | C2 | 121.5° | 120.0° |
C3 | C4 | H19 | 119.8° | 120.1° |
C11 | C12 | C2 | 120.8° | 120.0° |
C11 | C12 | H8 | 119.6° | 120.0° |
C12 | C11 | H9 | 119.3° | 120.0° |
CL | C3 | C2 | 120.8° | 120.0° |
C3 | C2 | C12 | 117.8° | 120.0° |
C3 | C2 | C1 | 123.2° | 120.0° |
C12 | C2 | C1 | 118.8° | 120.0° |
C2 | C12 | H8 | 119.6° | 120.0° |
C2 | C1 | C | 117.6° | 120.2° |
C2 | C1 | C13 | 122.9° | 120.2° |
O | C | C1 | 123.4° | 119.9° |
O | C | N1 | 118.9° | 119.9° |
C1 | C | N1 | 117.7° | 120.2° |
C | C1 | C13 | 119.5° | 119.6° |
C | N1 | C14 | 116.4° | 119.7° |
C | N1 | C19 | 123.2° | 120.5° |
C1 | C13 | C20 | 121.7° | 119.1° |
C1 | C13 | H10 | 119.1° | 120.4° |
O1 | C16 | C17 | 112.1° | 108.9° |
C16 | O1 | C15 | 111.3° | 113.8° |
O1 | C16 | H14 | 108.8° | 109.6° |
O1 | C16 | H15 | 108.8° | 109.5° |
C16 | C17 | N2 | 109.2° | 109.7° |
C16 | C17 | C18 | 111.6° | 108.9° |
C16 | C17 | H7 | 108.4° | 109.6° |
C17 | C16 | H14 | 108.8° | 109.6° |
C17 | C16 | H15 | 108.8° | 109.5° |
O1 | C15 | C14 | 112.2° | 109.4° |
O1 | C15 | O2 | 111.2° | 109.4° |
O1 | C15 | H13 | 108.5° | 109.5° |
N2 | C17 | C18 | 110.2° | 109.6° |
N2 | C17 | H7 | 109.1° | 109.5° |
C17 | N2 | H20 | 109.5° | 111.0° |
C17 | N2 | H21 | 109.5° | 111.0° |
C14 | C15 | O2 | 109.5° | 109.5° |
C15 | C14 | N1 | 110.4° | 109.5° |
C15 | C14 | H11 | 109.2° | 109.5° |
C15 | C14 | H12 | 109.2° | 109.4° |
C14 | C15 | H13 | 107.0° | 109.5° |
C15 | O2 | C18 | 111.3° | 113.8° |
O2 | C15 | H13 | 108.3° | 109.5° |
C14 | N1 | C19 | 120.4° | 119.8° |
N1 | C14 | H11 | 109.2° | 109.4° |
N1 | C14 | H12 | 109.3° | 109.5° |
N1 | C19 | C20 | 118.9° | 120.6° |
N1 | C19 | C24 | 121.1° | 121.1° |
C17 | C18 | O2 | 111.3° | 108.9° |
C18 | C17 | H7 | 108.4° | 109.6° |
C17 | C18 | H23 | 109.0° | 109.5° |
C17 | C18 | H24 | 109.0° | 109.5° |
C13 | C20 | C19 | 118.6° | 120.0° |
C13 | C20 | C21 | 125.0° | 121.0° |
C20 | C13 | H10 | 119.1° | 120.5° |
O2 | C18 | H23 | 109.0° | 109.6° |
O2 | C18 | H24 | 109.0° | 109.6° |
C20 | C19 | C24 | 120.0° | 118.3° |
C19 | C20 | C21 | 116.3° | 119.0° |
C19 | C24 | C22 | 118.9° | 118.9° |
C19 | C24 | H5 | 120.5° | 120.6° |
C20 | C21 | N3 | 124.1° | 120.3° |
C20 | C21 | H1 | 117.9° | 119.8° |
C24 | C22 | N3 | 122.8° | 121.3° |
C24 | C22 | N4 | 119.1° | 119.4° |
C22 | C24 | H5 | 120.5° | 120.5° |
C21 | N3 | C22 | 117.9° | 122.1° |
N3 | C21 | H1 | 118.0° | 119.9° |
N3 | C22 | N4 | 118.1° | 119.3° |
C22 | N4 | C23 | 122.5° | 120.0° |
C22 | N4 | H6 | 106.1° | 120.0° |
N4 | C23 | H2 | 109.5° | 109.5° |
N4 | C23 | H3 | 109.5° | 109.5° |
N4 | C23 | H4 | 109.5° | 109.5° |
C23 | N4 | H6 | 106.1° | 120.0° |
H2 | C23 | H3 | 109.5° | 109.5° |
H2 | C23 | H4 | 109.5° | 109.4° |
H3 | C23 | H4 | 109.4° | 109.4° |
H11 | C14 | H12 | 109.5° | 109.5° |
H14 | C16 | H15 | 109.5° | 109.6° |
H20 | N2 | H21 | 109.4° | 110.9° |
H23 | C18 | H24 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C8 | C9 | H17 | 180.0° | 179.9° |
C8 | C7 | N | H18 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.2° | 0.0° |
C8 | C7 | N | C6 | 0.2° | 0.1° |
C7 | C8 | C9 | H16 | 179.8° | 179.9° |
C9 | C8 | C7 | N | 0.3° | 0.1° |
C8 | C9 | C10 | H16 | 180.0° | 180.0° |
C8 | C9 | C10 | C6 | 0.8° | 0.0° |
C8 | C9 | C10 | F | 177.9° | 179.7° |
C9 | C8 | C7 | H18 | 179.7° | 180.0° |
C7 | N | C6 | C10 | 0.5° | 0.0° |
C7 | N | C6 | C5 | 177.3° | 179.8° |
N | C7 | C8 | H17 | 179.7° | 180.0° |
C9 | C10 | C6 | N | 1.0° | 0.0° |
C9 | C10 | C6 | F | 178.6° | 179.7° |
C9 | C10 | C6 | C5 | 176.7° | 179.8° |
C10 | C9 | C8 | H17 | 179.8° | 180.0° |
N | C6 | C10 | C5 | 177.7° | 179.8° |
N | C6 | C10 | F | 177.6° | 179.7° |
N | C6 | C5 | C4 | 115.5° | 35.2° |
N | C6 | C5 | C11 | 66.9° | 144.7° |
C6 | N | C7 | H18 | 179.8° | 180.0° |
C10 | C6 | C5 | C4 | 66.7° | 145.0° |
C10 | C6 | C5 | C11 | 110.9° | 35.1° |
C6 | C10 | C9 | H16 | 179.2° | 180.0° |
F | C10 | C6 | C5 | 4.7° | 0.1° |
F | C10 | C9 | H16 | 2.1° | 0.3° |
C6 | C5 | C4 | C11 | 177.7° | 179.9° |
C6 | C5 | C4 | C3 | 177.2° | 179.8° |
C6 | C5 | C11 | C12 | 176.7° | 180.0° |
C6 | C5 | C11 | H9 | 3.3° | 0.1° |
C6 | C5 | C4 | H19 | 2.8° | 0.0° |
C5 | C4 | C3 | H19 | 180.0° | 179.8° |
C4 | C5 | C11 | C12 | 1.0° | 0.0° |
C5 | C4 | C3 | CL | 179.8° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.5° |
C4 | C5 | C11 | H9 | 179.0° | 180.0° |
C11 | C5 | C4 | C3 | 0.5° | 0.3° |
C5 | C11 | C12 | H9 | 180.0° | 180.0° |
C5 | C11 | C12 | C2 | 0.9° | 0.0° |
C5 | C11 | C12 | H8 | 179.1° | 179.8° |
C11 | C5 | C4 | H19 | 179.6° | 180.0° |
C4 | C3 | CL | C2 | 179.9° | 179.5° |
C4 | C3 | C2 | C12 | 0.1° | 0.5° |
C4 | C3 | C2 | C1 | 174.7° | 179.4° |
C11 | C12 | C2 | C3 | 0.4° | 0.3° |
C11 | C12 | C2 | H8 | 180.0° | 179.7° |
C11 | C12 | C2 | C1 | 174.4° | 179.7° |
CL | C3 | C2 | C12 | 179.8° | 180.0° |
CL | C3 | C2 | C1 | 5.3° | 0.1° |
CL | C3 | C4 | H19 | 0.2° | 0.2° |
C3 | C2 | C12 | C1 | 174.8° | 179.9° |
C3 | C2 | C1 | C | 103.5° | 74.8° |
C3 | C2 | C1 | C13 | 76.3° | 105.0° |
C3 | C2 | C12 | H8 | 179.6° | 180.0° |
C2 | C3 | C4 | H19 | 179.9° | 179.7° |
C12 | C2 | C1 | C | 71.0° | 105.1° |
C12 | C2 | C1 | C13 | 109.2° | 75.0° |
C2 | C12 | C11 | H9 | 179.1° | 180.0° |
C2 | C1 | C | O | 5.3° | 0.0° |
C2 | C1 | C | C13 | 179.9° | 179.9° |
C2 | C1 | C | N1 | 174.4° | 179.8° |
C2 | C1 | C13 | C20 | 179.3° | 180.0° |
C1 | C2 | C12 | H8 | 5.6° | 0.1° |
C2 | C1 | C13 | H10 | 0.7° | 0.0° |
O | C | C1 | N1 | 179.6° | 179.8° |
O | C | C1 | C13 | 174.6° | 179.9° |
O | C | N1 | C14 | 6.2° | 0.0° |
O | C | N1 | C19 | 174.1° | 179.9° |
C1 | C | N1 | C14 | 173.4° | 179.8° |
C1 | C | N1 | C19 | 6.3° | 0.1° |
C | C1 | C13 | C20 | 0.9° | 0.1° |
C | C1 | C13 | H10 | 179.1° | 179.9° |
N1 | C | C1 | C13 | 5.8° | 0.1° |
C | N1 | C14 | C15 | 67.8° | 90.0° |
C | N1 | C14 | C19 | 179.7° | 179.9° |
C | N1 | C19 | C20 | 1.6° | 0.1° |
C | N1 | C19 | C24 | 177.1° | 179.9° |
C | N1 | C14 | H11 | 172.1° | 150.1° |
C | N1 | C14 | H12 | 52.4° | 30.0° |
C1 | C13 | C20 | H10 | 180.0° | 180.0° |
C1 | C13 | C20 | C19 | 3.8° | 0.3° |
C1 | C13 | C20 | C21 | 178.3° | 180.0° |
O1 | C16 | C17 | H14 | 120.4° | 119.9° |
O1 | C16 | C17 | H15 | 120.4° | 119.8° |
O1 | C16 | C17 | N2 | 165.7° | 174.4° |
C16 | O1 | C15 | C14 | 173.3° | 178.8° |
C16 | O1 | C15 | O2 | 63.7° | 58.8° |
O1 | C16 | C17 | C18 | 43.7° | 54.5° |
O1 | C16 | C17 | H7 | 75.6° | 65.4° |
C16 | O1 | C15 | H13 | 55.3° | 61.2° |
O1 | C16 | H14 | H15 | 118.8° | 120.3° |
C17 | C16 | O1 | C15 | 53.1° | 58.0° |
C16 | C17 | N2 | C18 | 122.8° | 119.5° |
C16 | C17 | N2 | H7 | 118.3° | 120.3° |
C16 | C17 | C18 | H7 | 119.3° | 119.8° |
C16 | C17 | C18 | O2 | 44.2° | 54.5° |
C17 | C16 | H14 | H15 | 118.8° | 120.2° |
C16 | C17 | N2 | H20 | 180.0° | 60.6° |
C16 | C17 | N2 | H21 | 60.0° | 175.5° |
C16 | C17 | C18 | H23 | 76.1° | 65.3° |
C16 | C17 | C18 | H24 | 164.5° | 174.4° |
O1 | C15 | C14 | O2 | 124.0° | 119.9° |
O1 | C15 | C14 | H13 | 118.9° | 120.0° |
O1 | C15 | O2 | H13 | 119.1° | 120.0° |
O1 | C15 | C14 | N1 | 165.1° | 60.0° |
O1 | C15 | O2 | C18 | 64.6° | 58.9° |
O1 | C15 | C14 | H11 | 74.8° | 60.0° |
O1 | C15 | C14 | H12 | 44.9° | 180.0° |
C15 | O1 | C16 | H14 | 67.3° | 177.8° |
C15 | O1 | C16 | H15 | 173.5° | 61.8° |
N2 | C17 | C18 | H7 | 119.3° | 120.2° |
N2 | C17 | C18 | O2 | 165.6° | 174.5° |
N2 | C17 | C16 | H14 | 45.2° | 65.7° |
N2 | C17 | C16 | H15 | 74.0° | 54.6° |
C17 | N2 | H20 | H21 | 120.0° | 124.0° |
N2 | C17 | C18 | H23 | 45.3° | 54.6° |
N2 | C17 | C18 | H24 | 74.1° | 65.7° |
C14 | C15 | O2 | H13 | 116.3° | 120.0° |
C15 | C14 | N1 | H11 | 120.2° | 120.0° |
C15 | C14 | N1 | H12 | 120.1° | 120.0° |
C15 | C14 | N1 | C19 | 111.9° | 90.0° |
C14 | C15 | O2 | C18 | 170.8° | 178.8° |
C15 | C14 | H11 | H12 | 119.5° | 120.0° |
O2 | C15 | C14 | N1 | 70.9° | 60.0° |
C15 | O2 | C18 | C17 | 54.2° | 58.0° |
O2 | C15 | C14 | H11 | 49.2° | 180.0° |
O2 | C15 | C14 | H12 | 168.9° | 60.1° |
C15 | O2 | C18 | H23 | 66.1° | 61.8° |
C15 | O2 | C18 | H24 | 174.5° | 177.8° |
C14 | N1 | C19 | C20 | 178.0° | 180.0° |
C14 | N1 | C19 | C24 | 3.2° | 0.0° |
N1 | C14 | H11 | H12 | 119.6° | 120.0° |
N1 | C14 | C15 | H13 | 46.2° | 180.0° |
N1 | C19 | C20 | C13 | 3.5° | 0.3° |
N1 | C19 | C20 | C24 | 178.8° | 180.0° |
N1 | C19 | C20 | C21 | 178.5° | 180.0° |
N1 | C19 | C24 | C22 | 178.2° | 180.0° |
N1 | C19 | C24 | H5 | 1.8° | 0.0° |
C19 | N1 | C14 | H11 | 8.3° | 30.0° |
C19 | N1 | C14 | H12 | 128.0° | 150.0° |
C17 | C18 | O2 | H23 | 120.3° | 119.8° |
C17 | C18 | O2 | H24 | 120.3° | 119.8° |
C18 | C17 | C16 | H14 | 76.7° | 174.4° |
C18 | C17 | C16 | H15 | 164.1° | 65.3° |
C18 | C17 | N2 | H20 | 57.2° | 179.9° |
C18 | C17 | N2 | H21 | 62.8° | 56.0° |
C17 | C18 | H23 | H24 | 119.2° | 120.2° |
C13 | C20 | C19 | C21 | 178.1° | 179.8° |
C13 | C20 | C19 | C24 | 177.8° | 179.7° |
C13 | C20 | C21 | N3 | 178.6° | 179.7° |
C13 | C20 | C21 | H1 | 1.4° | 0.2° |
O2 | C18 | C17 | H7 | 75.1° | 65.3° |
C18 | O2 | C15 | H13 | 54.5° | 61.2° |
O2 | C18 | H23 | H24 | 119.1° | 120.4° |
C20 | C19 | C24 | C22 | 0.6° | 0.0° |
C19 | C20 | C21 | N3 | 0.7° | 0.0° |
C19 | C20 | C21 | H1 | 179.3° | 180.0° |
C20 | C19 | C24 | H5 | 179.4° | 180.0° |
C19 | C20 | C13 | H10 | 176.2° | 179.7° |
C24 | C19 | C20 | C21 | 0.3° | 0.0° |
C19 | C24 | C22 | H5 | 180.0° | 180.0° |
C19 | C24 | C22 | N3 | 0.2° | 0.0° |
C19 | C24 | C22 | N4 | 180.0° | 179.9° |
C20 | C21 | N3 | H1 | 180.0° | 179.9° |
C20 | C21 | N3 | C22 | 1.4° | 0.0° |
C21 | C20 | C13 | H10 | 1.7° | 0.0° |
C24 | C22 | N3 | C21 | 1.1° | 0.0° |
C24 | C22 | N3 | N4 | 179.8° | 180.0° |
C24 | C22 | N4 | C23 | 0.8° | 0.0° |
C24 | C22 | N4 | H6 | 122.6° | 180.0° |
C21 | N3 | C22 | N4 | 179.1° | 180.0° |
N3 | C22 | N4 | C23 | 179.0° | 180.0° |
C22 | N3 | C21 | H1 | 178.6° | 179.9° |
N3 | C22 | C24 | H5 | 179.8° | 180.0° |
N3 | C22 | N4 | H6 | 57.2° | 0.0° |
C22 | N4 | C23 | H6 | 121.8° | 180.0° |
C22 | N4 | C23 | H2 | 180.0° | 60.0° |
C22 | N4 | C23 | H3 | 60.0° | 180.0° |
C22 | N4 | C23 | H4 | 60.0° | 60.0° |
N4 | C22 | C24 | H5 | 0.0° | 0.0° |
N4 | C23 | H2 | H3 | 120.0° | 120.1° |
N4 | C23 | H2 | H4 | 120.0° | 120.0° |
N4 | C23 | H3 | H4 | 119.9° | 120.0° |
H2 | C23 | H3 | H4 | 120.0° | 119.9° |
H2 | C23 | N4 | H6 | 58.2° | 120.1° |
H3 | C23 | N4 | H6 | 178.2° | 0.0° |
H4 | C23 | N4 | H6 | 61.8° | 120.0° |
H7 | C17 | C16 | H14 | 164.0° | 54.5° |
H7 | C17 | C16 | H15 | 44.8° | 174.8° |
H7 | C17 | N2 | H20 | 61.7° | 59.7° |
H7 | C17 | N2 | H21 | 178.3° | 64.2° |
H7 | C17 | C18 | H23 | 164.6° | 174.9° |
H7 | C17 | C18 | H24 | 45.2° | 54.6° |
H8 | C12 | C11 | H9 | 1.0° | 0.3° |
H11 | C14 | C15 | H13 | 166.3° | 60.0° |
H12 | C14 | C15 | H13 | 74.0° | 60.0° |
H16 | C9 | C8 | H17 | 0.2° | 0.0° |
H17 | C8 | C7 | H18 | 0.3° | 0.1° |