QJ7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.53Å | |
O09 | C13 | sing | 1.36Å | 1.39Å | |
O09 | C08 | sing | 1.43Å | 1.42Å | |
C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | N18 | sing | 1.47Å | 1.46Å | |
N11 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
N18 | C19 | sing | 1.47Å | 1.46Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C20 | C21 | sing | 1.51Å | 1.52Å | |
C21 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C23 | F23 | sing | 1.35Å | 1.36Å | |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C25 | H2 | sing | 1.08Å | 1.08Å | |
C26 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
N18 | H9 | sing | 1.01Å | 1.00Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
N02 | H18 | sing | 0.97Å | 1.00Å | |
N02 | H19 | sing | 0.97Å | 1.00Å | |
C03 | H20 | sing | 1.08Å | 1.08Å | |
C05 | H21 | sing | 1.08Å | 1.08Å | |
C07 | H22 | sing | 1.09Å | 1.10Å | |
C07 | H23 | sing | 1.09Å | 1.10Å | |
C07 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C03 | 122.6° | 120.7° |
C07 | C04 | C05 | 118.5° | 120.8° |
C04 | C07 | H22 | 109.5° | 109.5° |
C04 | C07 | H23 | 109.5° | 109.4° |
C04 | C07 | H24 | 109.5° | 109.5° |
C03 | C04 | C05 | 118.9° | 118.5° |
C04 | C03 | C02 | 118.2° | 119.1° |
C04 | C03 | H20 | 120.9° | 120.4° |
C04 | C05 | C06 | 120.5° | 119.4° |
C04 | C05 | H21 | 119.7° | 120.3° |
C03 | C02 | N02 | 123.7° | 119.7° |
C03 | C02 | N01 | 121.2° | 120.6° |
C02 | C03 | H20 | 120.9° | 120.5° |
C05 | C06 | N01 | 119.9° | 120.8° |
C05 | C06 | C08 | 123.1° | 119.6° |
C06 | C05 | H21 | 119.8° | 120.3° |
N02 | C02 | N01 | 115.2° | 119.7° |
C02 | N02 | H18 | 109.5° | 119.9° |
C02 | N02 | H19 | 109.5° | 120.1° |
C02 | N01 | C06 | 121.3° | 121.6° |
N01 | C06 | C08 | 117.0° | 119.6° |
C06 | C08 | O09 | 114.2° | 109.5° |
C06 | C08 | H16 | 108.3° | 109.4° |
C06 | C08 | H17 | 108.3° | 109.5° |
C13 | O09 | C08 | 122.0° | 117.0° |
O09 | C13 | C14 | 120.0° | 120.5° |
O09 | C13 | C12 | 120.2° | 120.4° |
O09 | C08 | H16 | 108.3° | 109.5° |
O09 | C08 | H17 | 108.3° | 109.4° |
C14 | C13 | C12 | 119.8° | 119.1° |
C13 | C14 | C15 | 117.6° | 118.4° |
C13 | C14 | H13 | 121.2° | 120.8° |
C13 | C12 | N11 | 121.1° | 120.7° |
C13 | C12 | H15 | 119.5° | 119.7° |
C14 | C15 | C17 | 120.1° | 120.3° |
C14 | C15 | C16 | 119.9° | 119.2° |
C15 | C14 | H13 | 121.2° | 120.9° |
C12 | N11 | C16 | 119.9° | 121.8° |
N11 | C12 | H15 | 119.5° | 119.6° |
C17 | C15 | C16 | 120.0° | 120.4° |
C15 | C17 | N18 | 108.8° | 109.5° |
C15 | C17 | H11 | 109.6° | 109.4° |
C15 | C17 | H12 | 109.6° | 109.5° |
C15 | C16 | N11 | 121.7° | 120.9° |
C15 | C16 | H14 | 119.1° | 119.6° |
C17 | N18 | C19 | 119.2° | 111.0° |
C17 | N18 | H9 | 107.0° | 111.0° |
N18 | C17 | H11 | 109.6° | 109.5° |
N18 | C17 | H12 | 109.6° | 109.5° |
N11 | C16 | H14 | 119.1° | 119.6° |
N18 | C19 | C20 | 113.2° | 109.5° |
N18 | C19 | H7 | 108.5° | 109.5° |
N18 | C19 | H8 | 108.5° | 109.5° |
C19 | N18 | H9 | 107.0° | 111.0° |
C19 | C20 | C21 | 110.2° | 109.5° |
C19 | C20 | H5 | 109.3° | 109.4° |
C19 | C20 | H6 | 109.3° | 109.5° |
C20 | C19 | H7 | 108.5° | 109.4° |
C20 | C19 | H8 | 108.5° | 109.5° |
C20 | C21 | C26 | 119.5° | 120.0° |
C20 | C21 | C22 | 120.3° | 120.0° |
C21 | C20 | H5 | 109.3° | 109.5° |
C21 | C20 | H6 | 109.3° | 109.5° |
C26 | C21 | C22 | 120.2° | 120.1° |
C21 | C26 | C25 | 119.5° | 120.0° |
C21 | C26 | H3 | 120.3° | 120.0° |
C21 | C22 | C23 | 120.5° | 120.0° |
C21 | C22 | H4 | 119.7° | 120.0° |
C26 | C25 | C24 | 120.2° | 120.1° |
C26 | C25 | H2 | 119.9° | 119.9° |
C25 | C26 | H3 | 120.2° | 120.0° |
C22 | C23 | C24 | 118.9° | 120.0° |
C22 | C23 | F23 | 121.1° | 120.1° |
C23 | C22 | H4 | 119.8° | 120.0° |
C25 | C24 | C23 | 120.7° | 119.9° |
C25 | C24 | H1 | 119.7° | 120.0° |
C24 | C25 | H2 | 119.9° | 120.0° |
C24 | C23 | F23 | 120.1° | 120.0° |
C23 | C24 | H1 | 119.6° | 120.1° |
H5 | C20 | H6 | 109.5° | 109.4° |
H7 | C19 | H8 | 109.5° | 109.4° |
H11 | C17 | H12 | 109.5° | 109.4° |
H16 | C08 | H17 | 109.5° | 109.5° |
H18 | N02 | H19 | 109.5° | 120.0° |
H22 | C07 | H23 | 109.5° | 109.4° |
H22 | C07 | H24 | 109.5° | 109.5° |
H23 | C07 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C03 | C05 | 179.8° | 179.7° |
C07 | C04 | C03 | C02 | 179.7° | 180.0° |
C07 | C04 | C05 | C06 | 179.9° | 179.8° |
C07 | C04 | C03 | H20 | 0.3° | 0.0° |
C07 | C04 | C05 | H21 | 0.0° | 0.2° |
C04 | C07 | H22 | H23 | 120.0° | 120.0° |
C04 | C07 | H22 | H24 | 120.0° | 120.1° |
C04 | C07 | H23 | H24 | 120.0° | 120.0° |
C04 | C03 | C02 | H20 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.2° | 0.5° |
C04 | C03 | C02 | N02 | 179.3° | 180.0° |
C04 | C03 | C02 | N01 | 1.1° | 0.0° |
C03 | C04 | C05 | H21 | 179.8° | 179.9° |
C03 | C04 | C07 | H22 | 90.1° | 90.0° |
C03 | C04 | C07 | H23 | 149.9° | 150.0° |
C03 | C04 | C07 | H24 | 29.9° | 30.0° |
C05 | C04 | C03 | C02 | 0.2° | 0.3° |
C04 | C05 | C06 | H21 | 180.0° | 179.5° |
C04 | C05 | C06 | N01 | 0.3° | 0.5° |
C04 | C05 | C06 | C08 | 177.2° | 179.8° |
C05 | C04 | C03 | H20 | 179.8° | 179.8° |
C05 | C04 | C07 | H22 | 90.1° | 89.7° |
C05 | C04 | C07 | H23 | 29.9° | 30.3° |
C05 | C04 | C07 | H24 | 149.9° | 150.2° |
C03 | C02 | N02 | N01 | 178.3° | 180.0° |
C03 | C02 | N01 | C06 | 1.6° | 0.0° |
C03 | C02 | N02 | H18 | 178.3° | 180.0° |
C03 | C02 | N02 | H19 | 58.3° | 0.1° |
C05 | C06 | N01 | C02 | 1.2° | 0.3° |
C05 | C06 | N01 | C08 | 177.1° | 179.7° |
C05 | C06 | C08 | O09 | 3.5° | 0.3° |
C05 | C06 | C08 | H16 | 117.2° | 120.3° |
C05 | C06 | C08 | H17 | 124.2° | 119.7° |
N02 | C02 | N01 | C06 | 179.9° | 180.0° |
C02 | N02 | H18 | H19 | 120.0° | 179.9° |
N02 | C02 | C03 | H20 | 0.8° | 0.1° |
C02 | N01 | C06 | C08 | 178.3° | 180.0° |
N01 | C02 | N02 | H18 | 0.0° | 0.0° |
N01 | C02 | N02 | H19 | 120.0° | 180.0° |
N01 | C02 | C03 | H20 | 178.9° | 180.0° |
N01 | C06 | C08 | O09 | 179.6° | 180.0° |
N01 | C06 | C08 | H16 | 59.7° | 60.0° |
N01 | C06 | C08 | H17 | 58.9° | 60.0° |
N01 | C06 | C05 | H21 | 179.7° | 179.9° |
C06 | C08 | O09 | C13 | 171.0° | 180.0° |
C06 | C08 | O09 | H16 | 120.7° | 120.0° |
C06 | C08 | O09 | H17 | 120.7° | 120.0° |
C06 | C08 | H16 | H17 | 117.8° | 120.0° |
C08 | C06 | C05 | H21 | 2.8° | 0.2° |
O09 | C13 | C14 | C12 | 179.5° | 179.9° |
O09 | C13 | C14 | C15 | 179.7° | 180.0° |
O09 | C13 | C12 | N11 | 179.8° | 179.8° |
O09 | C13 | C14 | H13 | 0.2° | 0.1° |
O09 | C13 | C12 | H15 | 0.2° | 0.0° |
C13 | O09 | C08 | H16 | 50.3° | 60.0° |
C13 | O09 | C08 | H17 | 68.3° | 60.0° |
C08 | O09 | C13 | C14 | 152.4° | 180.0° |
C08 | O09 | C13 | C12 | 28.1° | 0.0° |
O09 | C08 | H16 | H17 | 117.9° | 120.0° |
C13 | C14 | C15 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | N11 | 0.4° | 0.2° |
C13 | C14 | C15 | C17 | 179.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.3° |
C14 | C13 | C12 | H15 | 179.6° | 179.9° |
C12 | C13 | C14 | C15 | 0.3° | 0.1° |
C13 | C12 | N11 | H15 | 180.0° | 179.8° |
C13 | C12 | N11 | C16 | 0.3° | 0.2° |
C12 | C13 | C14 | H13 | 179.7° | 180.0° |
C14 | C15 | C17 | C16 | 179.2° | 179.7° |
C14 | C15 | C17 | N18 | 101.7° | 89.7° |
C14 | C15 | C16 | N11 | 0.1° | 0.2° |
C14 | C15 | C17 | H11 | 18.2° | 150.3° |
C14 | C15 | C17 | H12 | 138.4° | 30.3° |
C14 | C15 | C16 | H14 | 179.9° | 179.7° |
C12 | N11 | C16 | C15 | 0.2° | 0.0° |
C12 | N11 | C16 | H14 | 179.8° | 179.9° |
C15 | C17 | N18 | H11 | 119.9° | 120.0° |
C15 | C17 | N18 | H12 | 119.9° | 120.1° |
C17 | C15 | C16 | N11 | 179.1° | 180.0° |
C15 | C17 | N18 | C19 | 167.7° | 180.0° |
C15 | C17 | N18 | H9 | 46.3° | 56.0° |
C15 | C17 | H11 | H12 | 120.3° | 120.0° |
C17 | C15 | C14 | H13 | 1.0° | 0.1° |
C17 | C15 | C16 | H14 | 0.9° | 0.1° |
C16 | C15 | C17 | N18 | 77.5° | 90.0° |
C15 | C16 | N11 | H14 | 180.0° | 179.9° |
C16 | C15 | C17 | H11 | 162.6° | 30.0° |
C16 | C15 | C17 | H12 | 42.4° | 149.9° |
C16 | C15 | C14 | H13 | 179.8° | 179.9° |
C17 | N18 | C19 | H9 | 121.4° | 124.0° |
C17 | N18 | C19 | C20 | 161.1° | 180.0° |
C17 | N18 | C19 | H7 | 78.4° | 60.0° |
C17 | N18 | C19 | H8 | 40.5° | 60.0° |
N18 | C17 | H11 | H12 | 120.3° | 120.0° |
C16 | N11 | C12 | H15 | 179.7° | 180.0° |
N18 | C19 | C20 | H7 | 120.6° | 120.0° |
N18 | C19 | C20 | H8 | 120.5° | 120.0° |
N18 | C19 | C20 | C21 | 164.1° | 180.0° |
N18 | C19 | C20 | H5 | 44.0° | 60.0° |
N18 | C19 | C20 | H6 | 75.8° | 60.0° |
N18 | C19 | H7 | H8 | 118.3° | 120.0° |
C19 | N18 | C17 | H11 | 72.4° | 60.0° |
C19 | N18 | C17 | H12 | 47.8° | 60.0° |
C19 | C20 | C21 | H5 | 120.1° | 120.0° |
C19 | C20 | C21 | H6 | 120.1° | 120.0° |
C19 | C20 | C21 | C26 | 91.4° | 90.0° |
C19 | C20 | C21 | C22 | 88.3° | 89.7° |
C19 | C20 | H5 | H6 | 119.7° | 119.9° |
C20 | C19 | H7 | H8 | 118.3° | 119.9° |
C20 | C19 | N18 | H9 | 39.7° | 56.0° |
C20 | C21 | C26 | C22 | 179.6° | 179.7° |
C20 | C21 | C26 | C25 | 179.5° | 180.0° |
C20 | C21 | C22 | C23 | 179.4° | 179.7° |
C20 | C21 | C26 | H3 | 0.5° | 0.0° |
C20 | C21 | C22 | H4 | 0.6° | 0.2° |
C21 | C20 | H5 | H6 | 119.7° | 120.0° |
C21 | C20 | C19 | H7 | 75.3° | 60.0° |
C21 | C20 | C19 | H8 | 43.6° | 59.9° |
C21 | C26 | C25 | H3 | 180.0° | 180.0° |
C26 | C21 | C22 | C23 | 0.3° | 0.5° |
C21 | C26 | C25 | C24 | 0.1° | 0.0° |
C21 | C26 | C25 | H2 | 180.0° | 179.9° |
C26 | C21 | C22 | H4 | 179.8° | 179.9° |
C26 | C21 | C20 | H5 | 28.7° | 150.0° |
C26 | C21 | C20 | H6 | 148.5° | 30.0° |
C22 | C21 | C26 | C25 | 0.1° | 0.3° |
C21 | C22 | C23 | H4 | 180.0° | 179.5° |
C21 | C22 | C23 | C24 | 0.2° | 0.5° |
C21 | C22 | C23 | F23 | 179.7° | 179.8° |
C22 | C21 | C26 | H3 | 179.8° | 179.8° |
C22 | C21 | C20 | H5 | 151.6° | 30.2° |
C22 | C21 | C20 | H6 | 31.8° | 150.2° |
C26 | C25 | C24 | H2 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 0.2° | 0.0° |
C26 | C25 | C24 | H1 | 179.8° | 180.0° |
C22 | C23 | C24 | C25 | 0.1° | 0.3° |
C22 | C23 | C24 | F23 | 179.5° | 179.7° |
C22 | C23 | C24 | H1 | 179.9° | 179.8° |
C25 | C24 | C23 | H1 | 180.0° | 180.0° |
C25 | C24 | C23 | F23 | 179.5° | 180.0° |
C24 | C25 | C26 | H3 | 180.0° | 180.0° |
C23 | C24 | C25 | H2 | 179.9° | 179.9° |
C24 | C23 | C22 | H4 | 179.9° | 179.9° |
F23 | C23 | C24 | H1 | 0.5° | 0.1° |
F23 | C23 | C22 | H4 | 0.3° | 0.2° |
H1 | C24 | C25 | H2 | 0.1° | 0.0° |
H2 | C25 | C26 | H3 | 0.0° | 0.0° |
H5 | C20 | C19 | H7 | 164.6° | 180.0° |
H5 | C20 | C19 | H8 | 76.5° | 60.1° |
H6 | C20 | C19 | H7 | 44.8° | 60.1° |
H6 | C20 | C19 | H8 | 163.7° | NaN° |
H7 | C19 | N18 | H9 | 160.2° | 63.9° |
H8 | C19 | N18 | H9 | 80.9° | 176.1° |
H9 | N18 | C17 | H11 | 166.2° | 64.0° |
H9 | N18 | C17 | H12 | 73.6° | 176.1° |
H22 | C07 | H23 | H24 | 120.0° | 120.0° |