KLD
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 | 1.39Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.51Å | |
C02 | N01 | doub | 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 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C24 | C25 | sing | 1.55Å | 1.52Å | |
C24 | C23 | sing | 1.55Å | 1.52Å | |
C18 | C25 | sing | 1.53Å | 1.53Å | |
C25 | N21 | sing | 1.49Å | 1.48Å | |
C23 | F23 | sing | 1.40Å | 1.37Å | |
C23 | C22 | sing | 1.54Å | 1.53Å | |
N21 | C21 | sing | 1.47Å | 1.47Å | |
N21 | C22 | sing | 1.48Å | 1.47Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C16 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
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 | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C21 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
N02 | H26 | sing | 0.97Å | 1.00Å | |
N02 | H27 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C03 | 121.2° | 120.8° |
C07 | C04 | C05 | 119.4° | 120.7° |
C04 | C07 | H6 | 109.5° | 109.4° |
C04 | C07 | H7 | 109.5° | 109.4° |
C04 | C07 | H8 | 109.5° | 109.4° |
C03 | C04 | C05 | 119.4° | 118.5° |
C04 | C03 | C02 | 118.9° | 119.1° |
C04 | C03 | H4 | 120.6° | 120.4° |
C04 | C05 | C06 | 120.1° | 119.3° |
C04 | C05 | H5 | 119.9° | 120.3° |
C03 | C02 | N01 | 120.5° | 120.6° |
C03 | C02 | N02 | 120.4° | 119.7° |
C02 | C03 | H4 | 120.5° | 120.4° |
C05 | C06 | N01 | 120.0° | 120.9° |
C05 | C06 | C08 | 119.2° | 119.6° |
C06 | C05 | H5 | 119.9° | 120.4° |
N01 | C06 | C08 | 120.8° | 119.6° |
C06 | N01 | C02 | 121.0° | 121.6° |
C06 | C08 | C09 | 107.3° | 109.5° |
C06 | C08 | H9 | 110.0° | 109.5° |
C06 | C08 | H10 | 110.0° | 109.5° |
N01 | C02 | N02 | 119.1° | 119.7° |
C02 | N02 | H26 | 109.5° | 120.0° |
C02 | N02 | H27 | 109.5° | 120.0° |
F13 | C13 | C14 | 120.5° | 120.1° |
F13 | C13 | C12 | 118.9° | 120.0° |
C08 | C09 | C11 | 111.9° | 109.4° |
C09 | C08 | H9 | 110.0° | 109.5° |
C09 | C08 | H10 | 110.0° | 109.5° |
C08 | C09 | H11 | 108.9° | 109.4° |
C08 | C09 | H12 | 108.8° | 109.5° |
C14 | C13 | C12 | 120.6° | 119.9° |
C13 | C14 | C15 | 119.5° | 120.0° |
C13 | C14 | H3 | 120.2° | 120.0° |
C13 | C12 | C11 | 119.9° | 120.0° |
C13 | C12 | H1 | 120.1° | 120.0° |
C14 | C15 | C16 | 119.8° | 120.0° |
C14 | C15 | C17 | 120.4° | 120.0° |
C15 | C14 | H3 | 120.3° | 120.0° |
C12 | C11 | C16 | 119.8° | 120.0° |
C12 | C11 | C09 | 119.1° | 120.0° |
C11 | C12 | H1 | 120.0° | 120.0° |
C16 | C15 | C17 | 119.7° | 120.0° |
C15 | C16 | C11 | 120.4° | 120.1° |
C15 | C16 | H2 | 119.8° | 119.9° |
C15 | C17 | C18 | 107.8° | 109.4° |
C15 | C17 | H13 | 109.9° | 109.5° |
C15 | C17 | H14 | 109.9° | 109.5° |
C16 | C11 | C09 | 121.1° | 120.0° |
C11 | C16 | H2 | 119.8° | 120.0° |
C11 | C09 | H11 | 108.8° | 109.5° |
C11 | C09 | H12 | 108.9° | 109.5° |
C17 | C18 | C25 | 112.2° | 109.5° |
C18 | C17 | H13 | 109.9° | 109.5° |
C18 | C17 | H14 | 109.9° | 109.5° |
C17 | C18 | H15 | 108.8° | 109.5° |
C17 | C18 | H16 | 108.8° | 109.5° |
C25 | C24 | C23 | 107.2° | 102.9° |
C24 | C25 | C18 | 109.6° | 110.7° |
C24 | C25 | N21 | 108.3° | 103.4° |
C25 | C24 | H23 | 110.0° | 110.7° |
C25 | C24 | H24 | 110.0° | 110.7° |
C24 | C25 | H25 | 109.3° | 110.6° |
C24 | C23 | F23 | 110.2° | 110.3° |
C24 | C23 | C22 | 106.3° | 105.2° |
C24 | C23 | H22 | 109.4° | 110.4° |
C23 | C24 | H23 | 110.0° | 110.9° |
C23 | C24 | H24 | 110.0° | 110.7° |
C18 | C25 | N21 | 110.3° | 110.7° |
C25 | C18 | H15 | 108.8° | 109.5° |
C25 | C18 | H16 | 108.8° | 109.5° |
C18 | C25 | H25 | 109.3° | 110.6° |
C25 | N21 | C21 | 109.9° | 111.0° |
C25 | N21 | C22 | 109.0° | 105.7° |
N21 | C25 | H25 | 110.0° | 110.6° |
F23 | C23 | C22 | 110.0° | 110.3° |
F23 | C23 | H22 | 111.6° | 110.3° |
C23 | C22 | N21 | 108.6° | 107.2° |
C23 | C22 | H20 | 109.7° | 109.9° |
C23 | C22 | H21 | 109.7° | 109.9° |
C22 | C23 | H22 | 109.3° | 110.3° |
C21 | N21 | C22 | 109.4° | 111.2° |
N21 | C21 | H17 | 109.5° | 109.5° |
N21 | C21 | H18 | 109.5° | 109.5° |
N21 | C21 | H19 | 109.5° | 109.5° |
N21 | C22 | H20 | 109.7° | 109.9° |
N21 | C22 | H21 | 109.7° | 109.9° |
H6 | C07 | H7 | 109.4° | 109.5° |
H6 | C07 | H8 | 109.5° | 109.5° |
H7 | C07 | H8 | 109.5° | 109.5° |
H9 | C08 | H10 | 109.4° | 109.5° |
H11 | C09 | H12 | 109.4° | 109.5° |
H13 | C17 | H14 | 109.5° | 109.4° |
H15 | C18 | H16 | 109.4° | 109.5° |
H17 | C21 | H18 | 109.5° | 109.4° |
H17 | C21 | H19 | 109.4° | 109.5° |
H18 | C21 | H19 | 109.5° | 109.5° |
H20 | C22 | H21 | 109.5° | 109.9° |
H23 | C24 | H24 | 109.5° | 110.8° |
H26 | N02 | H27 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C03 | C05 | 178.7° | 179.9° |
C07 | C04 | C03 | C02 | 179.5° | 179.9° |
C07 | C04 | C05 | C06 | 178.9° | 180.0° |
C07 | C04 | C03 | H4 | 0.5° | 0.0° |
C07 | C04 | C05 | H5 | 1.1° | 0.1° |
C04 | C07 | H6 | H7 | 120.0° | 120.0° |
C04 | C07 | H6 | H8 | 120.0° | 120.0° |
C04 | C07 | H7 | H8 | 120.0° | 120.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C04 | C03 | C02 | N01 | 0.6° | 0.1° |
C04 | C03 | C02 | N02 | 179.6° | 179.7° |
C03 | C04 | C05 | H5 | 179.8° | 180.0° |
C03 | C04 | C07 | H6 | 89.3° | 90.0° |
C03 | C04 | C07 | H7 | 150.7° | 150.0° |
C03 | C04 | C07 | H8 | 30.7° | 30.0° |
C05 | C04 | C03 | C02 | 0.8° | 0.0° |
C04 | C05 | C06 | H5 | 180.0° | 180.0° |
C04 | C05 | C06 | N01 | 0.7° | 0.0° |
C04 | C05 | C06 | C08 | 179.8° | 180.0° |
C05 | C04 | C03 | H4 | 179.2° | 180.0° |
C05 | C04 | C07 | H6 | 89.4° | 90.1° |
C05 | C04 | C07 | H7 | 30.6° | 30.0° |
C05 | C04 | C07 | H8 | 150.6° | 150.0° |
C03 | C02 | N01 | C06 | 0.2° | 0.1° |
C03 | C02 | N01 | N02 | 179.8° | 179.6° |
C03 | C02 | N02 | H26 | 179.8° | 179.7° |
C03 | C02 | N02 | H27 | 59.7° | 0.3° |
C05 | C06 | N01 | C08 | 179.6° | 180.0° |
C05 | C06 | N01 | C02 | 0.8° | 0.1° |
C05 | C06 | C08 | C09 | 95.7° | 125.0° |
C05 | C06 | C08 | H9 | 24.0° | 115.0° |
C05 | C06 | C08 | H10 | 144.6° | 5.0° |
C06 | N01 | C02 | N02 | 179.6° | 179.8° |
N01 | C06 | C08 | C09 | 83.9° | 55.0° |
N01 | C06 | C05 | H5 | 179.4° | 180.0° |
N01 | C06 | C08 | H9 | 156.5° | 65.0° |
N01 | C06 | C08 | H10 | 35.8° | 175.0° |
C08 | C06 | N01 | C02 | 179.6° | 180.0° |
C06 | C08 | C09 | H9 | 119.7° | 120.0° |
C06 | C08 | C09 | H10 | 119.7° | 120.0° |
C06 | C08 | C09 | C11 | 114.0° | 180.0° |
C08 | C06 | C05 | H5 | 0.2° | 0.0° |
C06 | C08 | H9 | H10 | 121.0° | 120.0° |
C06 | C08 | C09 | H11 | 125.7° | 60.0° |
C06 | C08 | C09 | H12 | 6.4° | 60.0° |
N01 | C02 | C03 | H4 | 179.4° | 180.0° |
N01 | C02 | N02 | H26 | 0.0° | 0.0° |
N01 | C02 | N02 | H27 | 120.0° | 179.9° |
N02 | C02 | C03 | H4 | 0.4° | 0.3° |
C02 | N02 | H26 | H27 | 120.0° | 179.9° |
F13 | C13 | C14 | C12 | 179.9° | 179.8° |
F13 | C13 | C14 | C15 | 179.8° | 179.7° |
F13 | C13 | C12 | C11 | 179.6° | 179.7° |
F13 | C13 | C12 | H1 | 0.4° | 0.2° |
F13 | C13 | C14 | H3 | 0.2° | 0.2° |
C08 | C09 | C11 | C12 | 97.7° | 90.0° |
C08 | C09 | C11 | C16 | 83.6° | 90.0° |
C08 | C09 | C11 | H11 | 120.4° | 119.9° |
C08 | C09 | C11 | H12 | 120.4° | 120.0° |
C09 | C08 | H9 | H10 | 121.0° | 120.0° |
C08 | C09 | H11 | H12 | 118.9° | 120.0° |
C13 | C14 | C15 | H3 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.5° | 0.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.0° |
C13 | C14 | C15 | C17 | 179.5° | 180.0° |
C14 | C13 | C12 | H1 | 179.5° | 180.0° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C13 | C12 | C11 | H1 | 180.0° | 180.0° |
C13 | C12 | C11 | C16 | 0.8° | 0.0° |
C13 | C12 | C11 | C09 | 179.5° | 180.0° |
C12 | C13 | C14 | H3 | 179.7° | 180.0° |
C14 | C15 | C16 | C17 | 179.1° | 180.0° |
C14 | C15 | C16 | C11 | 0.7° | 0.0° |
C14 | C15 | C17 | C18 | 126.4° | 90.0° |
C14 | C15 | C16 | H2 | 179.3° | 180.0° |
C14 | C15 | C17 | H13 | 6.7° | 30.0° |
C14 | C15 | C17 | H14 | 113.9° | 150.0° |
C12 | C11 | C16 | C15 | 0.8° | 0.0° |
C12 | C11 | C16 | C09 | 178.7° | 180.0° |
C12 | C11 | C16 | H2 | 179.1° | 180.0° |
C12 | C11 | C09 | H11 | 141.9° | 150.0° |
C12 | C11 | C09 | H12 | 22.7° | 30.0° |
C15 | C16 | C11 | H2 | 180.0° | 180.0° |
C15 | C16 | C11 | C09 | 179.5° | 180.0° |
C16 | C15 | C17 | C18 | 52.7° | 90.0° |
C16 | C15 | C14 | H3 | 179.6° | 180.0° |
C16 | C15 | C17 | H13 | 172.5° | 150.0° |
C16 | C15 | C17 | H14 | 67.0° | 30.0° |
C17 | C15 | C16 | C11 | 179.8° | 180.0° |
C15 | C17 | C18 | H13 | 119.7° | 120.0° |
C15 | C17 | C18 | H14 | 119.7° | 120.0° |
C15 | C17 | C18 | C25 | 157.5° | 174.9° |
C17 | C15 | C16 | H2 | 0.2° | 0.0° |
C17 | C15 | C14 | H3 | 0.5° | 0.0° |
C15 | C17 | H13 | H14 | 120.8° | 120.1° |
C15 | C17 | C18 | H15 | 37.1° | 55.0° |
C15 | C17 | C18 | H16 | 82.1° | 65.1° |
C16 | C11 | C12 | H1 | 179.2° | 180.0° |
C16 | C11 | C09 | H11 | 36.8° | 30.0° |
C16 | C11 | C09 | H12 | 156.0° | 150.0° |
C09 | C11 | C12 | H1 | 0.5° | 0.0° |
C09 | C11 | C16 | H2 | 0.4° | 0.0° |
C11 | C09 | C08 | H9 | 5.7° | 60.0° |
C11 | C09 | C08 | H10 | 126.3° | 60.0° |
C11 | C09 | H11 | H12 | 118.9° | 120.0° |
C17 | C18 | C25 | C24 | 58.6° | 65.4° |
C17 | C18 | C25 | H15 | 120.4° | 120.0° |
C17 | C18 | C25 | H16 | 120.4° | 120.0° |
C17 | C18 | C25 | N21 | 177.8° | 179.4° |
C18 | C17 | H13 | H14 | 120.8° | 120.0° |
C17 | C18 | H15 | H16 | 118.8° | 120.0° |
C17 | C18 | C25 | H25 | 61.2° | 57.6° |
C25 | C24 | C23 | H23 | 119.6° | 118.4° |
C25 | C24 | C23 | H24 | 119.6° | 118.3° |
C24 | C25 | C18 | N21 | 119.2° | 114.0° |
C24 | C25 | C18 | H25 | 119.8° | 123.0° |
C24 | C25 | N21 | H25 | 119.4° | 118.5° |
C25 | C24 | C23 | F23 | 125.4° | 140.9° |
C25 | C24 | C23 | C22 | 6.3° | 21.9° |
C24 | C25 | N21 | C21 | 118.0° | 159.6° |
C24 | C25 | N21 | C22 | 1.9° | 38.9° |
C24 | C25 | C18 | H15 | 179.0° | 174.6° |
C24 | C25 | C18 | H16 | 61.8° | 54.6° |
C25 | C24 | C23 | H22 | 111.6° | 97.1° |
C25 | C24 | H23 | H24 | 121.0° | 123.2° |
C23 | C24 | C25 | C18 | 123.3° | 155.8° |
C23 | C24 | C25 | N21 | 2.9° | 37.3° |
C24 | C23 | F23 | C22 | 116.9° | 115.8° |
C24 | C23 | F23 | H22 | 121.7° | 122.1° |
C24 | C23 | C22 | H22 | 118.0° | 119.0° |
C24 | C23 | C22 | N21 | 7.6° | 1.1° |
C24 | C23 | C22 | H20 | 112.3° | 120.6° |
C24 | C23 | C22 | H21 | 127.4° | 118.3° |
C23 | C24 | H23 | H24 | 121.1° | 123.3° |
C23 | C24 | C25 | H25 | 116.9° | 81.2° |
C18 | C25 | N21 | H25 | 120.6° | 123.0° |
C18 | C25 | N21 | C21 | 122.1° | 81.8° |
C18 | C25 | N21 | C22 | 118.1° | 157.5° |
C25 | C18 | C17 | H13 | 82.8° | 65.0° |
C25 | C18 | C17 | H14 | 37.8° | 54.9° |
C25 | C18 | H15 | H16 | 118.8° | 120.0° |
C18 | C25 | C24 | H23 | 3.7° | 85.7° |
C18 | C25 | C24 | H24 | 117.1° | 37.6° |
C25 | N21 | C22 | C23 | 5.9° | 25.1° |
C25 | N21 | C21 | C22 | 119.6° | 117.4° |
N21 | C25 | C18 | H15 | 61.8° | 60.6° |
N21 | C25 | C18 | H16 | 57.3° | 59.4° |
C25 | N21 | C21 | H17 | 180.0° | 65.7° |
C25 | N21 | C21 | H18 | 60.0° | 174.4° |
C25 | N21 | C21 | H19 | 60.0° | 54.3° |
C25 | N21 | C22 | H20 | 113.9° | 144.5° |
C25 | N21 | C22 | H21 | 125.8° | 94.4° |
N21 | C25 | C24 | H23 | 116.7° | 155.8° |
N21 | C25 | C24 | H24 | 122.5° | 81.0° |
F23 | C23 | C22 | H22 | 122.8° | 122.1° |
F23 | C23 | C22 | N21 | 126.8° | 117.8° |
F23 | C23 | C22 | H20 | 6.9° | 1.7° |
F23 | C23 | C22 | H21 | 113.3° | 122.8° |
F23 | C23 | C24 | H23 | 5.8° | 100.7° |
F23 | C23 | C24 | H24 | 114.9° | 22.6° |
C23 | C22 | N21 | C21 | 114.2° | 145.6° |
C23 | C22 | N21 | H20 | 119.9° | 119.5° |
C23 | C22 | N21 | H21 | 119.8° | 119.5° |
C23 | C22 | H20 | H21 | 120.4° | 121.1° |
C22 | C23 | C24 | H23 | 113.3° | 140.3° |
C22 | C23 | C24 | H24 | 126.0° | 96.3° |
N21 | C21 | H17 | H18 | 120.0° | 120.0° |
N21 | C21 | H17 | H19 | 120.0° | 120.1° |
N21 | C21 | H18 | H19 | 120.0° | 120.0° |
C21 | N21 | C22 | H20 | 125.9° | 94.9° |
C21 | N21 | C22 | H21 | 5.6° | 26.2° |
C21 | N21 | C25 | H25 | 1.5° | 41.2° |
C22 | N21 | C21 | H17 | 60.4° | 176.9° |
C22 | N21 | C21 | H18 | 59.6° | 57.0° |
C22 | N21 | C21 | H19 | 179.6° | 63.0° |
N21 | C22 | H20 | H21 | 120.4° | 121.1° |
N21 | C22 | C23 | H22 | 110.4° | 120.1° |
C22 | N21 | C25 | H25 | 121.3° | 79.5° |
H6 | C07 | H7 | H8 | 120.0° | 120.1° |
H9 | C08 | C09 | H11 | 114.7° | 59.9° |
H9 | C08 | C09 | H12 | 126.1° | 180.0° |
H10 | C08 | C09 | H11 | 6.0° | 180.0° |
H10 | C08 | C09 | H12 | 113.3° | 60.0° |
H13 | C17 | C18 | H15 | 156.8° | 175.0° |
H13 | C17 | C18 | H16 | 37.7° | 54.9° |
H14 | C17 | C18 | H15 | 82.7° | 65.0° |
H14 | C17 | C18 | H16 | 158.2° | 174.9° |
H15 | C18 | C25 | H25 | 59.2° | 62.4° |
H16 | C18 | C25 | H25 | 178.4° | 177.6° |
H17 | C21 | H18 | H19 | 119.9° | 120.0° |
H20 | C22 | C23 | H22 | 129.7° | 120.4° |
H21 | C22 | C23 | H22 | 9.5° | 0.7° |
H22 | C23 | C24 | H23 | 128.8° | 21.3° |
H22 | C23 | C24 | H24 | 8.1° | 144.7° |
H23 | C24 | C25 | H25 | 123.4° | 37.3° |
H24 | C24 | C25 | H25 | 2.7° | 160.5° |