KPJ
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 | 1.38Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | C08 | sing | 1.51Å | 1.51Å | |
C06 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
C02 | N02 | sing | 1.39Å | 1.34Å | |
F13 | C13 | sing | 1.35Å | 1.33Å | |
F12 | C12 | sing | 1.35Å | 1.36Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C13 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.50Å | |
C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.50Å | |
C18 | C25 | sing | 1.53Å | 1.52Å | |
C24 | C25 | sing | 1.55Å | 1.52Å | |
C24 | C23 | sing | 1.55Å | 1.52Å | |
C25 | N21 | sing | 1.48Å | 1.46Å | |
C23 | C22 | sing | 1.54Å | 1.53Å | |
N21 | C22 | sing | 1.47Å | 1.46Å | |
N21 | C26 | sing | 1.47Å | 1.44Å | |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
N02 | H5 | sing | 0.97Å | 1.00Å | |
N02 | H6 | sing | 0.97Å | 1.00Å | |
C03 | H7 | sing | 1.08Å | 1.08Å | |
C05 | H8 | sing | 1.08Å | 1.08Å | |
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 | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å | |
C26 | H22 | sing | 1.09Å | 1.10Å | |
C07 | H23 | sing | 1.09Å | 1.10Å | |
C07 | H24 | sing | 1.09Å | 1.10Å | |
C07 | H25 | sing | 1.09Å | 1.10Å | |
C14 | H26 | sing | 1.08Å | 1.08Å | |
C16 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C04 | C05 | 118.7° | 120.8° |
C07 | C04 | C03 | 122.0° | 120.7° |
C04 | C07 | H23 | 109.5° | 109.5° |
C04 | C07 | H24 | 109.5° | 109.5° |
C04 | C07 | H25 | 109.5° | 109.5° |
C05 | C04 | C03 | 119.2° | 118.5° |
C04 | C05 | C06 | 120.0° | 119.3° |
C04 | C05 | H8 | 120.0° | 120.3° |
C04 | C03 | C02 | 119.6° | 119.1° |
C04 | C03 | H7 | 120.2° | 120.5° |
C05 | C06 | C08 | 117.3° | 119.6° |
C05 | C06 | N01 | 120.6° | 120.8° |
C06 | C05 | H8 | 120.0° | 120.4° |
C03 | C02 | N01 | 120.7° | 120.6° |
C03 | C02 | N02 | 118.8° | 119.7° |
C02 | C03 | H7 | 120.2° | 120.4° |
C08 | C06 | N01 | 122.1° | 119.6° |
C06 | C08 | C09 | 112.0° | 109.5° |
C06 | C08 | H9 | 108.8° | 109.5° |
C06 | C08 | H10 | 108.8° | 109.4° |
C06 | N01 | C02 | 120.0° | 121.7° |
N01 | C02 | N02 | 120.5° | 119.7° |
C02 | N02 | H5 | 109.5° | 120.0° |
C02 | N02 | H6 | 109.5° | 120.0° |
F13 | C13 | C12 | 120.1° | 120.0° |
F13 | C13 | C14 | 118.9° | 120.0° |
F12 | C12 | C13 | 119.5° | 120.1° |
F12 | C12 | C11 | 119.1° | 120.0° |
C08 | C09 | C11 | 111.5° | 109.4° |
C09 | C08 | H9 | 108.8° | 109.5° |
C09 | C08 | H10 | 108.9° | 109.5° |
C08 | C09 | H11 | 109.0° | 109.5° |
C08 | C09 | H12 | 109.0° | 109.5° |
C12 | C13 | C14 | 121.0° | 119.9° |
C13 | C12 | C11 | 121.4° | 119.9° |
C13 | C14 | C15 | 118.9° | 120.0° |
C13 | C14 | H26 | 120.6° | 120.0° |
C12 | C11 | C09 | 117.6° | 120.0° |
C12 | C11 | C16 | 118.6° | 120.0° |
C14 | C15 | C16 | 120.5° | 120.0° |
C14 | C15 | C17 | 114.9° | 120.0° |
C15 | C14 | H26 | 120.6° | 120.0° |
C09 | C11 | C16 | 123.8° | 120.0° |
C11 | C09 | H11 | 109.0° | 109.4° |
C11 | C09 | H12 | 108.9° | 109.5° |
C11 | C16 | C15 | 119.7° | 120.1° |
C11 | C16 | H27 | 120.2° | 119.9° |
C16 | C15 | C17 | 124.6° | 120.0° |
C15 | C16 | H27 | 120.1° | 120.0° |
C15 | C17 | C18 | 117.1° | 109.5° |
C15 | C17 | H1 | 107.5° | 109.5° |
C15 | C17 | H2 | 107.5° | 109.5° |
C17 | C18 | C25 | 106.3° | 109.5° |
C18 | C17 | H1 | 107.5° | 109.5° |
C18 | C17 | H2 | 107.5° | 109.4° |
C17 | C18 | H3 | 110.2° | 109.5° |
C17 | C18 | H4 | 110.3° | 109.4° |
C18 | C25 | C24 | 112.3° | 110.3° |
C18 | C25 | N21 | 112.9° | 110.3° |
C25 | C18 | H3 | 110.2° | 109.5° |
C25 | C18 | H4 | 110.3° | 109.5° |
C18 | C25 | H19 | 107.7° | 110.3° |
C25 | C24 | C23 | 105.0° | 101.6° |
C24 | C25 | N21 | 107.6° | 104.8° |
C25 | C24 | H17 | 110.6° | 111.0° |
C25 | C24 | H18 | 110.6° | 110.9° |
C24 | C25 | H19 | 107.8° | 110.4° |
C24 | C23 | C22 | 102.7° | 103.0° |
C24 | C23 | H15 | 111.1° | 110.7° |
C24 | C23 | H16 | 111.1° | 110.9° |
C23 | C24 | H17 | 110.6° | 111.1° |
C23 | C24 | H18 | 110.6° | 110.9° |
C25 | N21 | C22 | 108.4° | 108.4° |
C25 | N21 | C26 | 102.9° | 111.0° |
N21 | C25 | H19 | 108.5° | 110.6° |
C23 | C22 | N21 | 105.8° | 107.3° |
C23 | C22 | H13 | 110.4° | 109.9° |
C23 | C22 | H14 | 110.4° | 109.9° |
C22 | C23 | H15 | 111.1° | 110.7° |
C22 | C23 | H16 | 111.1° | 110.7° |
C22 | N21 | C26 | 106.9° | 111.0° |
N21 | C22 | H13 | 110.4° | 109.9° |
N21 | C22 | H14 | 110.4° | 109.9° |
N21 | C26 | H20 | 109.5° | 109.5° |
N21 | C26 | H21 | 109.5° | 109.5° |
N21 | C26 | H22 | 109.5° | 109.5° |
H1 | C17 | H2 | 109.5° | 109.5° |
H3 | C18 | H4 | 109.5° | 109.5° |
H5 | N02 | H6 | 109.4° | 120.0° |
H9 | C08 | H10 | 109.5° | 109.4° |
H11 | C09 | H12 | 109.5° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.9° |
H15 | C23 | H16 | 109.5° | 110.6° |
H17 | C24 | H18 | 109.5° | 110.9° |
H20 | C26 | H21 | 109.4° | 109.5° |
H20 | C26 | H22 | 109.5° | 109.5° |
H21 | C26 | H22 | 109.5° | 109.5° |
H23 | C07 | H24 | 109.4° | 109.5° |
H23 | C07 | H25 | 109.5° | 109.5° |
H24 | C07 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C04 | C05 | C03 | 179.1° | 180.0° |
C07 | C04 | C05 | C06 | 179.2° | 180.0° |
C07 | C04 | C03 | C02 | 179.1° | 180.0° |
C07 | C04 | C03 | H7 | 0.9° | 0.3° |
C07 | C04 | C05 | H8 | 0.9° | 0.0° |
C04 | C07 | H23 | H24 | 120.0° | 120.0° |
C04 | C07 | H23 | H25 | 120.0° | 120.0° |
C04 | C07 | H24 | H25 | 120.0° | 120.0° |
C04 | C05 | C06 | H8 | 180.0° | 180.0° |
C05 | C04 | C03 | C02 | 0.0° | 0.0° |
C04 | C05 | C06 | C08 | 179.3° | 180.0° |
C04 | C05 | C06 | N01 | 0.1° | 0.0° |
C05 | C04 | C03 | H7 | 180.0° | 179.7° |
C05 | C04 | C07 | H23 | 90.5° | 90.0° |
C05 | C04 | C07 | H24 | 149.6° | 150.0° |
C05 | C04 | C07 | H25 | 29.6° | 30.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.0° |
C04 | C03 | C02 | H7 | 180.0° | 179.7° |
C04 | C03 | C02 | N01 | 0.0° | 0.0° |
C04 | C03 | C02 | N02 | 179.2° | 179.7° |
C03 | C04 | C05 | H8 | 180.0° | 180.0° |
C03 | C04 | C07 | H23 | 90.5° | 90.0° |
C03 | C04 | C07 | H24 | 29.5° | 30.0° |
C03 | C04 | C07 | H25 | 149.5° | 150.0° |
C05 | C06 | C08 | N01 | 179.2° | 180.0° |
C05 | C06 | N01 | C02 | 0.0° | 0.1° |
C05 | C06 | C08 | C09 | 102.9° | 125.0° |
C05 | C06 | C08 | H9 | 17.5° | 114.9° |
C05 | C06 | C08 | H10 | 136.7° | 5.0° |
C03 | C02 | N01 | C06 | 0.0° | 0.0° |
C03 | C02 | N01 | N02 | 179.2° | 179.7° |
C03 | C02 | N02 | H5 | 179.2° | 0.0° |
C03 | C02 | N02 | H6 | 59.2° | 180.0° |
C08 | C06 | N01 | C02 | 179.2° | 180.0° |
C06 | C08 | C09 | H9 | 120.4° | 120.0° |
C06 | C08 | C09 | H10 | 120.4° | 120.0° |
C06 | C08 | C09 | C11 | 123.1° | 180.0° |
C08 | C06 | C05 | H8 | 0.8° | 0.0° |
C06 | C08 | H9 | H10 | 118.8° | 120.0° |
C06 | C08 | C09 | H11 | 116.6° | 60.1° |
C06 | C08 | C09 | H12 | 2.8° | 60.0° |
C06 | N01 | C02 | N02 | 179.2° | 179.7° |
N01 | C06 | C08 | C09 | 77.9° | 55.0° |
N01 | C06 | C05 | H8 | 180.0° | 180.0° |
N01 | C06 | C08 | H9 | 161.7° | 65.0° |
N01 | C06 | C08 | H10 | 42.5° | 175.0° |
N01 | C02 | N02 | H5 | 0.0° | 179.7° |
N01 | C02 | N02 | H6 | 120.0° | 0.3° |
N01 | C02 | C03 | H7 | 180.0° | 179.7° |
C02 | N02 | H5 | H6 | 120.0° | 180.0° |
N02 | C02 | C03 | H7 | 0.8° | 0.0° |
F13 | C13 | C12 | F12 | 0.4° | 0.1° |
F13 | C13 | C12 | C14 | 179.6° | 180.0° |
F13 | C13 | C12 | C11 | 179.9° | 180.0° |
F13 | C13 | C14 | C15 | 180.0° | 180.0° |
F13 | C13 | C14 | H26 | 0.0° | 0.1° |
F12 | C12 | C13 | C11 | 179.5° | 179.9° |
F12 | C12 | C13 | C14 | 180.0° | 180.0° |
F12 | C12 | C11 | C09 | 0.7° | 0.0° |
F12 | C12 | C11 | C16 | 179.9° | 179.6° |
C08 | C09 | C11 | C12 | 80.4° | 80.3° |
C08 | C09 | C11 | H11 | 120.3° | 119.9° |
C08 | C09 | C11 | H12 | 120.3° | 120.0° |
C08 | C09 | C11 | C16 | 100.3° | 100.1° |
C09 | C08 | H9 | H10 | 118.9° | 120.0° |
C08 | C09 | H11 | H12 | 119.1° | 120.0° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C13 | C12 | C11 | C09 | 179.8° | 179.9° |
C13 | C12 | C11 | C16 | 0.4° | 0.3° |
C12 | C13 | C14 | H26 | 179.6° | 180.0° |
C14 | C13 | C12 | C11 | 0.4° | 0.0° |
C13 | C14 | C15 | H26 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.4° |
C13 | C14 | C15 | C17 | 179.7° | 179.7° |
C12 | C11 | C09 | C16 | 179.4° | 179.6° |
C12 | C11 | C16 | C15 | 0.3° | 0.7° |
C12 | C11 | C09 | H11 | 159.3° | 39.6° |
C12 | C11 | C09 | H12 | 39.9° | 159.7° |
C12 | C11 | C16 | H27 | 179.7° | 179.8° |
C14 | C15 | C16 | C11 | 0.3° | 0.7° |
C14 | C15 | C16 | C17 | 180.0° | 179.3° |
C14 | C15 | C17 | C18 | 177.6° | 89.4° |
C14 | C15 | C17 | H1 | 61.3° | 30.6° |
C14 | C15 | C17 | H2 | 56.5° | 150.7° |
C14 | C15 | C16 | H27 | 179.7° | 179.8° |
C09 | C11 | C16 | C15 | 179.7° | 179.7° |
C11 | C09 | C08 | H9 | 2.7° | 60.0° |
C11 | C09 | C08 | H10 | 116.6° | 60.0° |
C11 | C09 | H11 | H12 | 119.1° | 120.0° |
C09 | C11 | C16 | H27 | 0.3° | 0.2° |
C11 | C16 | C15 | H27 | 180.0° | 179.5° |
C11 | C16 | C15 | C17 | 179.8° | 180.0° |
C16 | C11 | C09 | H11 | 20.0° | 140.0° |
C16 | C11 | C09 | H12 | 139.4° | 19.9° |
C16 | C15 | C17 | C18 | 2.4° | 89.9° |
C16 | C15 | C17 | H1 | 118.7° | 150.1° |
C16 | C15 | C17 | H2 | 123.5° | 30.0° |
C16 | C15 | C14 | H26 | 179.7° | 179.6° |
C15 | C17 | C18 | H1 | 121.1° | 120.0° |
C15 | C17 | C18 | H2 | 121.1° | 120.0° |
C15 | C17 | C18 | C25 | 134.4° | 174.4° |
C15 | C17 | H1 | H2 | 116.5° | 120.0° |
C15 | C17 | C18 | H3 | 106.1° | 54.4° |
C15 | C17 | C18 | H4 | 14.9° | 65.6° |
C17 | C15 | C14 | H26 | 0.3° | 0.3° |
C17 | C15 | C16 | H27 | 0.3° | 0.4° |
C17 | C18 | C25 | H3 | 119.5° | 120.0° |
C17 | C18 | C25 | H4 | 119.5° | 120.0° |
C17 | C18 | C25 | C24 | 65.0° | 175.0° |
C17 | C18 | C25 | N21 | 173.2° | 69.7° |
C18 | C17 | H1 | H2 | 116.5° | 119.9° |
C17 | C18 | H3 | H4 | 121.5° | 120.0° |
C17 | C18 | C25 | H19 | 53.5° | 52.7° |
C18 | C25 | C24 | N21 | 124.7° | 118.7° |
C18 | C25 | C24 | H19 | 118.5° | 122.2° |
C18 | C25 | C24 | C23 | 139.7° | 155.9° |
C18 | C25 | N21 | H19 | 119.3° | 122.3° |
C18 | C25 | N21 | C22 | 118.7° | 143.0° |
C18 | C25 | N21 | C26 | 128.4° | 94.8° |
C25 | C18 | C17 | H1 | 13.3° | 65.6° |
C25 | C18 | C17 | H2 | 104.5° | 54.5° |
C25 | C18 | H3 | H4 | 121.4° | 120.0° |
C18 | C25 | C24 | H17 | 101.1° | 37.7° |
C18 | C25 | C24 | H18 | 20.4° | 86.2° |
C25 | C24 | C23 | H17 | 119.3° | 118.2° |
C25 | C24 | C23 | H18 | 119.3° | 118.0° |
C24 | C25 | N21 | H19 | 116.3° | 119.0° |
C25 | C24 | C23 | C22 | 28.5° | 35.7° |
C24 | C25 | N21 | C22 | 5.7° | 24.3° |
C24 | C25 | N21 | C26 | 107.2° | 146.4° |
C24 | C25 | C18 | H3 | 54.5° | 55.0° |
C24 | C25 | C18 | H4 | 175.5° | 65.0° |
C25 | C24 | C23 | H15 | 90.4° | 154.1° |
C25 | C24 | C23 | H16 | 147.4° | 82.8° |
C25 | C24 | H17 | H18 | 122.1° | 123.8° |
C23 | C24 | C25 | N21 | 14.9° | 37.2° |
C24 | C23 | C22 | H15 | 118.9° | 118.3° |
C24 | C23 | C22 | H16 | 118.9° | 118.6° |
C24 | C23 | C22 | N21 | 32.5° | 22.2° |
C24 | C23 | C22 | H13 | 152.0° | 141.7° |
C24 | C23 | C22 | H14 | 86.9° | 97.2° |
C24 | C23 | H15 | H16 | 123.1° | 123.3° |
C23 | C24 | H17 | H18 | 122.1° | 123.8° |
C23 | C24 | C25 | H19 | 101.8° | 81.9° |
C25 | N21 | C22 | C23 | 24.1° | 1.1° |
C25 | N21 | C22 | C26 | 110.3° | 122.1° |
N21 | C25 | C18 | H3 | 67.3° | 170.3° |
N21 | C25 | C18 | H4 | 53.7° | 50.3° |
C25 | N21 | C22 | H13 | 143.6° | 118.4° |
C25 | N21 | C22 | H14 | 95.3° | 120.6° |
N21 | C25 | C24 | H17 | 134.2° | 81.0° |
N21 | C25 | C24 | H18 | 104.4° | 155.1° |
C25 | N21 | C26 | H20 | 180.0° | 65.9° |
C25 | N21 | C26 | H21 | 60.0° | 174.1° |
C25 | N21 | C26 | H22 | 60.0° | 54.1° |
C23 | C22 | N21 | H13 | 119.4° | 119.5° |
C23 | C22 | N21 | H14 | 119.4° | 119.5° |
C23 | C22 | N21 | C26 | 86.1° | 123.3° |
C23 | C22 | H13 | H14 | 121.7° | 121.0° |
C22 | C23 | H15 | H16 | 123.1° | 123.1° |
C22 | C23 | C24 | H17 | 147.8° | 82.5° |
C22 | C23 | C24 | H18 | 90.8° | 153.7° |
N21 | C22 | H13 | H14 | 121.7° | 121.1° |
N21 | C22 | C23 | H15 | 86.4° | 140.6° |
N21 | C22 | C23 | H16 | 151.4° | 96.4° |
C22 | N21 | C25 | H19 | 122.0° | 94.7° |
C22 | N21 | C26 | H20 | 66.0° | 54.7° |
C22 | N21 | C26 | H21 | 174.0° | 65.3° |
C22 | N21 | C26 | H22 | 54.0° | 174.8° |
C26 | N21 | C22 | H13 | 33.3° | 3.8° |
C26 | N21 | C22 | H14 | 154.5° | 117.3° |
C26 | N21 | C25 | H19 | 9.1° | 27.5° |
N21 | C26 | H20 | H21 | 120.0° | 120.0° |
N21 | C26 | H20 | H22 | 120.0° | 120.0° |
N21 | C26 | H21 | H22 | 120.0° | 120.0° |
H1 | C17 | C18 | H3 | 132.8° | 174.4° |
H1 | C17 | C18 | H4 | 106.2° | 54.4° |
H2 | C17 | C18 | H3 | 15.0° | 65.6° |
H2 | C17 | C18 | H4 | 136.0° | 174.4° |
H3 | C18 | C25 | H19 | 173.0° | 67.3° |
H4 | C18 | C25 | H19 | 66.0° | 172.7° |
H9 | C08 | C09 | H11 | 123.0° | 59.9° |
H9 | C08 | C09 | H12 | 117.6° | 180.0° |
H10 | C08 | C09 | H11 | 3.8° | 179.9° |
H10 | C08 | C09 | H12 | 123.2° | 60.0° |
H13 | C22 | C23 | H15 | 33.1° | 99.9° |
H13 | C22 | C23 | H16 | 89.1° | 23.1° |
H14 | C22 | C23 | H15 | 154.2° | 21.1° |
H14 | C22 | C23 | H16 | 32.0° | 144.1° |
H15 | C23 | C24 | H17 | 28.9° | 35.9° |
H15 | C23 | C24 | H18 | 150.3° | 88.0° |
H16 | C23 | C24 | H17 | 93.3° | 159.0° |
H16 | C23 | C24 | H18 | 28.1° | 35.2° |
H17 | C24 | C25 | H19 | 17.4° | 159.9° |
H18 | C24 | C25 | H19 | 138.9° | 36.1° |
H20 | C26 | H21 | H22 | 120.0° | 120.0° |
H23 | C07 | H24 | H25 | 120.0° | 120.0° |