KL4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.51Å | |
C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.35Å | |
F13 | C13 | sing | 1.35Å | 1.34Å | |
C08 | C09 | sing | 1.53Å | 1.51Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C18 | C22 | sing | 1.53Å | 1.53Å | |
C23 | C24 | sing | 1.55Å | 1.52Å | |
C23 | C22 | sing | 1.55Å | 1.52Å | |
C24 | C25 | sing | 1.54Å | 1.53Å | |
C22 | N21 | sing | 1.48Å | 1.48Å | |
N21 | C25 | sing | 1.47Å | 1.48Å | |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
N02 | H24 | sing | 0.97Å | 1.00Å | |
N02 | H25 | sing | 0.97Å | 1.00Å | |
N21 | H26 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C05 | 119.4° | 120.8° |
C07 | C04 | C03 | 121.9° | 120.7° |
C04 | C07 | H3 | 109.5° | 109.5° |
C04 | C07 | H4 | 109.4° | 109.5° |
C04 | C07 | H5 | 109.5° | 109.5° |
C05 | C04 | C03 | 118.7° | 118.5° |
C04 | C05 | C06 | 120.5° | 119.3° |
C04 | C05 | H2 | 119.8° | 120.3° |
C04 | C03 | C02 | 119.2° | 119.1° |
C04 | C03 | H1 | 120.4° | 120.5° |
C05 | C06 | N01 | 120.0° | 120.8° |
C05 | C06 | C08 | 119.4° | 119.6° |
C06 | C05 | H2 | 119.7° | 120.3° |
C03 | C02 | N01 | 120.5° | 120.6° |
C03 | C02 | N02 | 120.3° | 119.7° |
C02 | C03 | H1 | 120.4° | 120.4° |
N01 | C06 | C08 | 120.6° | 119.6° |
C06 | N01 | C02 | 121.1° | 121.7° |
C06 | C08 | C09 | 108.2° | 109.5° |
C06 | C08 | H6 | 109.8° | 109.4° |
C06 | C08 | H7 | 109.8° | 109.5° |
N01 | C02 | N02 | 119.2° | 119.7° |
C02 | N02 | H24 | 109.5° | 120.0° |
C02 | N02 | H25 | 109.5° | 120.0° |
F13 | C13 | C12 | 119.5° | 120.0° |
F13 | C13 | C14 | 119.9° | 120.1° |
C08 | C09 | C11 | 110.2° | 109.5° |
C09 | C08 | H6 | 109.8° | 109.5° |
C09 | C08 | H7 | 109.8° | 109.5° |
C08 | C09 | H8 | 109.3° | 109.4° |
C08 | C09 | H9 | 109.3° | 109.5° |
C12 | C13 | C14 | 120.6° | 119.9° |
C13 | C12 | C11 | 119.7° | 120.0° |
C13 | C12 | H10 | 120.1° | 120.1° |
C13 | C14 | C15 | 119.7° | 120.0° |
C13 | C14 | H11 | 120.1° | 120.0° |
C12 | C11 | C09 | 119.2° | 120.0° |
C12 | C11 | C16 | 119.9° | 120.0° |
C11 | C12 | H10 | 120.1° | 119.9° |
C14 | C15 | C16 | 119.6° | 120.0° |
C14 | C15 | C17 | 120.4° | 120.0° |
C15 | C14 | H11 | 120.1° | 120.0° |
C09 | C11 | C16 | 120.9° | 120.0° |
C11 | C09 | H8 | 109.3° | 109.5° |
C11 | C09 | H9 | 109.3° | 109.5° |
C11 | C16 | C15 | 120.5° | 120.0° |
C11 | C16 | H12 | 119.8° | 120.0° |
C16 | C15 | C17 | 120.0° | 120.0° |
C15 | C16 | H12 | 119.7° | 120.0° |
C15 | C17 | C18 | 108.7° | 109.5° |
C15 | C17 | H13 | 109.7° | 109.5° |
C15 | C17 | H14 | 109.7° | 109.5° |
C17 | C18 | C22 | 112.6° | 109.5° |
C18 | C17 | H13 | 109.7° | 109.5° |
C18 | C17 | H14 | 109.7° | 109.5° |
C17 | C18 | H15 | 108.7° | 109.5° |
C17 | C18 | H16 | 108.7° | 109.4° |
C18 | C22 | C23 | 111.0° | 110.4° |
C18 | C22 | N21 | 111.4° | 110.4° |
C22 | C18 | H15 | 108.7° | 109.5° |
C22 | C18 | H16 | 108.7° | 109.4° |
C18 | C22 | H17 | 108.9° | 110.3° |
C24 | C23 | C22 | 106.1° | 101.7° |
C23 | C24 | C25 | 106.6° | 103.0° |
C24 | C23 | H18 | 110.3° | 111.0° |
C24 | C23 | H19 | 110.3° | 111.0° |
C23 | C24 | H20 | 110.2° | 110.7° |
C23 | C24 | H21 | 110.2° | 110.7° |
C23 | C22 | N21 | 107.2° | 104.8° |
C23 | C22 | H17 | 108.9° | 110.5° |
C22 | C23 | H18 | 110.3° | 111.0° |
C22 | C23 | H19 | 110.3° | 111.0° |
C24 | C25 | N21 | 106.5° | 107.3° |
C25 | C24 | H20 | 110.2° | 110.7° |
C25 | C24 | H21 | 110.2° | 110.7° |
C24 | C25 | H22 | 110.2° | 109.9° |
C24 | C25 | H23 | 110.2° | 109.9° |
C22 | N21 | C25 | 107.4° | 108.5° |
N21 | C22 | H17 | 109.5° | 110.4° |
C22 | N21 | H26 | 110.0° | 111.0° |
N21 | C25 | H22 | 110.2° | 109.9° |
N21 | C25 | H23 | 110.2° | 110.0° |
C25 | N21 | H26 | 110.0° | 111.1° |
H3 | C07 | H4 | 109.5° | 109.4° |
H3 | C07 | H5 | 109.4° | 109.4° |
H4 | C07 | H5 | 109.5° | 109.5° |
H6 | C08 | H7 | 109.5° | 109.4° |
H8 | C09 | H9 | 109.5° | 109.4° |
H13 | C17 | H14 | 109.4° | 109.4° |
H15 | C18 | H16 | 109.5° | 109.5° |
H18 | C23 | H19 | 109.5° | 110.9° |
H20 | C24 | H21 | 109.4° | 110.7° |
H22 | C25 | H23 | 109.5° | 109.9° |
H24 | N02 | H25 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C05 | C03 | 179.3° | 179.9° |
C07 | C04 | C05 | C06 | 178.9° | 180.0° |
C07 | C04 | C03 | C02 | 179.4° | 180.0° |
C07 | C04 | C03 | H1 | 0.6° | 0.1° |
C07 | C04 | C05 | H2 | 1.0° | 0.0° |
C04 | C07 | H3 | H4 | 120.0° | 120.0° |
C04 | C07 | H3 | H5 | 120.0° | 120.0° |
C04 | C07 | H4 | H5 | 120.0° | 120.1° |
C04 | C05 | C06 | H2 | 180.0° | 179.9° |
C05 | C04 | C03 | C02 | 0.1° | 0.1° |
C04 | C05 | C06 | N01 | 0.5° | 0.1° |
C04 | C05 | C06 | C08 | 179.4° | 180.0° |
C05 | C04 | C03 | H1 | 179.9° | 180.0° |
C05 | C04 | C07 | H3 | 90.3° | 90.0° |
C05 | C04 | C07 | H4 | 149.7° | 150.0° |
C05 | C04 | C07 | H5 | 29.7° | 29.9° |
C03 | C04 | C05 | C06 | 0.4° | 0.1° |
C04 | C03 | C02 | H1 | 180.0° | 179.9° |
C04 | C03 | C02 | N01 | 0.4° | 0.1° |
C04 | C03 | C02 | N02 | 179.9° | 179.7° |
C03 | C04 | C05 | H2 | 179.6° | 180.0° |
C03 | C04 | C07 | H3 | 90.4° | 90.0° |
C03 | C04 | C07 | H4 | 29.6° | 30.0° |
C03 | C04 | C07 | H5 | 149.7° | 150.0° |
C05 | C06 | N01 | C08 | 180.0° | 179.9° |
C05 | C06 | N01 | C02 | 0.2° | 0.1° |
C05 | C06 | C08 | C09 | 98.4° | 125.0° |
C05 | C06 | C08 | H6 | 21.4° | 115.0° |
C05 | C06 | C08 | H7 | 141.8° | 4.9° |
C03 | C02 | N01 | C06 | 0.3° | 0.1° |
C03 | C02 | N01 | N02 | 179.5° | 179.6° |
C03 | C02 | N02 | H24 | 179.5° | 179.7° |
C03 | C02 | N02 | H25 | 59.4° | 0.3° |
C06 | N01 | C02 | N02 | 179.8° | 179.7° |
N01 | C06 | C08 | C09 | 81.6° | 54.9° |
N01 | C06 | C05 | H2 | 179.5° | 180.0° |
N01 | C06 | C08 | H6 | 158.5° | 65.1° |
N01 | C06 | C08 | H7 | 38.2° | 175.0° |
C08 | C06 | N01 | C02 | 179.8° | 180.0° |
C06 | C08 | C09 | H6 | 119.8° | 119.9° |
C06 | C08 | C09 | H7 | 119.8° | 120.1° |
C06 | C08 | C09 | C11 | 119.0° | 180.0° |
C08 | C06 | C05 | H2 | 0.5° | 0.1° |
C06 | C08 | H6 | H7 | 120.5° | 120.0° |
C06 | C08 | C09 | H8 | 120.9° | 60.0° |
C06 | C08 | C09 | H9 | 1.1° | 59.9° |
N01 | C02 | C03 | H1 | 179.6° | 180.0° |
N01 | C02 | N02 | H24 | 0.0° | 0.1° |
N01 | C02 | N02 | H25 | 120.0° | 180.0° |
N02 | C02 | C03 | H1 | 0.1° | 0.4° |
C02 | N02 | H24 | H25 | 120.0° | 179.9° |
F13 | C13 | C12 | C14 | 179.7° | 179.9° |
F13 | C13 | C12 | C11 | 179.9° | 180.0° |
F13 | C13 | C14 | C15 | 179.9° | 179.9° |
F13 | C13 | C12 | H10 | 0.1° | 0.1° |
F13 | C13 | C14 | H11 | 0.1° | 0.0° |
C08 | C09 | C11 | C12 | 94.2° | 89.8° |
C08 | C09 | C11 | H8 | 120.1° | 120.0° |
C08 | C09 | C11 | H9 | 120.1° | 120.1° |
C08 | C09 | C11 | C16 | 86.2° | 89.9° |
C09 | C08 | H6 | H7 | 120.6° | 120.0° |
C08 | C09 | H8 | H9 | 119.7° | 120.0° |
C13 | C12 | C11 | H10 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C13 | C12 | C11 | C09 | 179.9° | 179.9° |
C13 | C12 | C11 | C16 | 0.4° | 0.3° |
C12 | C13 | C14 | H11 | 179.6° | 180.0° |
C14 | C13 | C12 | C11 | 0.4° | 0.0° |
C13 | C14 | C15 | H11 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.3° |
C13 | C14 | C15 | C17 | 179.8° | 180.0° |
C14 | C13 | C12 | H10 | 179.6° | 180.0° |
C12 | C11 | C09 | C16 | 179.6° | 179.7° |
C12 | C11 | C16 | C15 | 0.4° | 0.6° |
C12 | C11 | C09 | H8 | 145.7° | 150.3° |
C12 | C11 | C09 | H9 | 25.9° | 30.3° |
C12 | C11 | C16 | H12 | 179.6° | 179.8° |
C14 | C15 | C16 | C11 | 0.4° | 0.6° |
C14 | C15 | C16 | C17 | 179.4° | 179.7° |
C14 | C15 | C17 | C18 | 69.7° | 89.9° |
C14 | C15 | C16 | H12 | 179.6° | 179.8° |
C14 | C15 | C17 | H13 | 50.2° | 150.0° |
C14 | C15 | C17 | H14 | 170.4° | 30.1° |
C09 | C11 | C16 | C15 | 180.0° | 179.7° |
C11 | C09 | C08 | H6 | 0.8° | 60.0° |
C11 | C09 | C08 | H7 | 121.2° | 59.9° |
C11 | C09 | H8 | H9 | 119.6° | 120.0° |
C09 | C11 | C12 | H10 | 0.1° | 0.0° |
C09 | C11 | C16 | H12 | 0.0° | 0.1° |
C11 | C16 | C15 | H12 | 180.0° | 179.6° |
C11 | C16 | C15 | C17 | 179.8° | 179.7° |
C16 | C11 | C09 | H8 | 34.0° | 30.0° |
C16 | C11 | C09 | H9 | 153.7° | 150.0° |
C16 | C11 | C12 | H10 | 179.6° | 179.7° |
C16 | C15 | C17 | C18 | 109.7° | 89.7° |
C16 | C15 | C14 | H11 | 179.6° | 179.7° |
C16 | C15 | C17 | H13 | 130.4° | 30.3° |
C16 | C15 | C17 | H14 | 10.2° | 150.3° |
C15 | C17 | C18 | H13 | 119.9° | 120.0° |
C15 | C17 | C18 | H14 | 119.9° | 120.0° |
C15 | C17 | C18 | C22 | 147.1° | 180.0° |
C17 | C15 | C14 | H11 | 0.2° | 0.0° |
C17 | C15 | C16 | H12 | 0.2° | 0.1° |
C15 | C17 | H13 | H14 | 120.3° | 120.0° |
C15 | C17 | C18 | H15 | 26.6° | 60.0° |
C15 | C17 | C18 | H16 | 92.5° | 60.0° |
C17 | C18 | C22 | H15 | 120.5° | 120.1° |
C17 | C18 | C22 | H16 | 120.4° | 120.0° |
C17 | C18 | C22 | C23 | 47.9° | 178.2° |
C17 | C18 | C22 | N21 | 71.4° | 66.4° |
C18 | C17 | H13 | H14 | 120.3° | 120.0° |
C17 | C18 | H15 | H16 | 118.6° | 120.0° |
C17 | C18 | C22 | H17 | 167.8° | 55.8° |
C18 | C22 | C23 | C24 | 134.3° | 155.9° |
C18 | C22 | C23 | N21 | 121.9° | 118.9° |
C18 | C22 | C23 | H17 | 119.8° | 122.3° |
C18 | C22 | N21 | H17 | 120.5° | 122.2° |
C18 | C22 | N21 | C25 | 145.2° | 143.0° |
C22 | C18 | C17 | H13 | 93.0° | 60.0° |
C22 | C18 | C17 | H14 | 27.2° | 60.0° |
C22 | C18 | H15 | H16 | 118.6° | 120.0° |
C18 | C22 | C23 | H18 | 14.9° | 85.9° |
C18 | C22 | C23 | H19 | 106.2° | 37.8° |
C18 | C22 | N21 | H26 | 25.5° | 20.6° |
C24 | C23 | C22 | H18 | 119.5° | 118.1° |
C24 | C23 | C22 | H19 | 119.4° | 118.1° |
C23 | C24 | C25 | H20 | 119.5° | 118.4° |
C23 | C24 | C25 | H21 | 119.6° | 118.4° |
C24 | C23 | C22 | N21 | 12.5° | 37.1° |
C23 | C24 | C25 | N21 | 17.1° | 22.3° |
C24 | C23 | C22 | H17 | 105.9° | 81.8° |
C24 | C23 | H18 | H19 | 121.5° | 123.9° |
C23 | C24 | H20 | H21 | 121.3° | 123.2° |
C23 | C24 | C25 | H22 | 102.4° | 141.7° |
C23 | C24 | C25 | H23 | 136.7° | 97.3° |
C22 | C23 | C24 | C25 | 2.8° | 35.6° |
C23 | C22 | N21 | H17 | 117.9° | 118.9° |
C23 | C22 | N21 | C25 | 23.6° | 24.1° |
C23 | C22 | C18 | H15 | 168.4° | 58.1° |
C23 | C22 | C18 | H16 | 72.5° | 61.9° |
C22 | C23 | H18 | H19 | 121.6° | 123.8° |
C22 | C23 | C24 | H20 | 122.4° | 82.8° |
C22 | C23 | C24 | H21 | 116.7° | 154.0° |
C23 | C22 | N21 | H26 | 96.1° | 98.2° |
C24 | C25 | N21 | C22 | 25.3° | 1.0° |
C24 | C25 | N21 | H22 | 119.6° | 119.4° |
C24 | C25 | N21 | H23 | 119.5° | 119.5° |
C25 | C24 | C23 | H18 | 122.3° | 153.7° |
C25 | C24 | C23 | H19 | 116.6° | 82.4° |
C25 | C24 | H20 | H21 | 121.3° | 123.2° |
C24 | C25 | H22 | H23 | 121.4° | 121.0° |
C24 | C25 | N21 | H26 | 94.4° | 121.3° |
C22 | N21 | C25 | H26 | 119.7° | 122.3° |
N21 | C22 | C18 | H15 | 49.1° | 173.5° |
N21 | C22 | C18 | H16 | 168.2° | 53.5° |
N21 | C22 | C23 | H18 | 107.0° | 155.2° |
N21 | C22 | C23 | H19 | 131.9° | 81.0° |
C22 | N21 | C25 | H22 | 94.3° | 118.4° |
C22 | N21 | C25 | H23 | 144.8° | 120.5° |
C25 | N21 | C22 | H17 | 94.3° | 94.8° |
N21 | C25 | C24 | H20 | 136.7° | 96.1° |
N21 | C25 | C24 | H21 | 102.4° | 140.7° |
N21 | C25 | H22 | H23 | 121.3° | 121.2° |
H3 | C07 | H4 | H5 | 119.9° | 119.9° |
H6 | C08 | C09 | H8 | 119.3° | 180.0° |
H6 | C08 | C09 | H9 | 120.9° | 60.0° |
H7 | C08 | C09 | H8 | 1.1° | 60.1° |
H7 | C08 | C09 | H9 | 118.7° | 180.0° |
H13 | C17 | C18 | H15 | 146.5° | 180.0° |
H13 | C17 | C18 | H16 | 27.4° | 60.0° |
H14 | C17 | C18 | H15 | 93.3° | 60.0° |
H14 | C17 | C18 | H16 | 147.6° | 180.0° |
H15 | C18 | C22 | H17 | 71.8° | 64.3° |
H16 | C18 | C22 | H17 | 47.3° | 175.8° |
H17 | C22 | C23 | H18 | 134.7° | 36.3° |
H17 | C22 | C23 | H19 | 13.6° | 160.1° |
H17 | C22 | N21 | H26 | 146.0° | 142.8° |
H18 | C23 | C24 | H20 | 118.2° | 35.3° |
H18 | C23 | C24 | H21 | 2.7° | 87.8° |
H19 | C23 | C24 | H20 | 2.9° | 159.2° |
H19 | C23 | C24 | H21 | 123.8° | 36.0° |
H20 | C24 | C25 | H22 | 17.1° | 23.3° |
H20 | C24 | C25 | H23 | 103.8° | 144.3° |
H21 | C24 | C25 | H22 | 138.0° | 99.9° |
H21 | C24 | C25 | H23 | 17.1° | 21.1° |
H22 | C25 | N21 | H26 | 146.0° | 119.3° |
H23 | C25 | N21 | H26 | 25.1° | 1.8° |