KN4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C23 | sing | 1.55Å | 1.52Å | |
C22 | N21 | sing | 1.49Å | 1.47Å | |
C26 | N21 | sing | 1.47Å | 1.47Å | |
C23 | C24 | sing | 1.55Å | 1.53Å | |
N21 | C25 | sing | 1.48Å | 1.47Å | |
C24 | C25 | sing | 1.54Å | 1.53Å | |
C25 | C18 | sing | 1.53Å | 1.52Å | |
C18 | C17 | sing | 1.53Å | 1.51Å | |
C17 | C15 | sing | 1.51Å | 1.51Å | |
C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C06 | sing | 1.51Å | 1.50Å | |
C08 | C09 | sing | 1.53Å | 1.54Å | |
N01 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.36Å | |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | F13 | sing | 1.35Å | 1.35Å | |
C12 | F12 | sing | 1.35Å | 1.35Å | |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.51Å | |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H2 | sing | 1.09Å | 1.10Å | |
C23 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.08Å | 1.08Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
C09 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | 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 | |
C26 | H23 | sing | 1.09Å | 1.10Å | |
C26 | H24 | sing | 1.09Å | 1.10Å | |
C26 | 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) |
C23 | C22 | N21 | 106.0° | 103.2° |
C22 | C23 | C24 | 106.2° | 102.9° |
C22 | C23 | H2 | 110.3° | 110.7° |
C22 | C23 | H3 | 110.3° | 110.9° |
C23 | C22 | H18 | 110.3° | 110.6° |
C23 | C22 | H19 | 110.4° | 110.7° |
C22 | N21 | C26 | 110.6° | 111.0° |
C22 | N21 | C25 | 105.5° | 105.8° |
N21 | C22 | H18 | 110.3° | 110.7° |
N21 | C22 | H19 | 110.3° | 110.7° |
C26 | N21 | C25 | 109.6° | 111.0° |
N21 | C26 | H23 | 109.5° | 109.5° |
N21 | C26 | H24 | 109.5° | 109.5° |
N21 | C26 | H25 | 109.5° | 109.5° |
C23 | C24 | C25 | 104.5° | 105.2° |
C24 | C23 | H2 | 110.3° | 110.7° |
C24 | C23 | H3 | 110.3° | 110.8° |
C23 | C24 | H20 | 110.7° | 110.3° |
C23 | C24 | H21 | 110.7° | 110.3° |
N21 | C25 | C24 | 107.0° | 107.0° |
N21 | C25 | C18 | 110.2° | 109.9° |
N21 | C25 | H22 | 109.9° | 110.1° |
C24 | C25 | C18 | 111.4° | 109.9° |
C25 | C24 | H20 | 110.7° | 110.3° |
C25 | C24 | H21 | 110.7° | 110.3° |
C24 | C25 | H22 | 109.1° | 109.9° |
C25 | C18 | C17 | 108.4° | 109.5° |
C25 | C18 | H6 | 109.7° | 109.5° |
C25 | C18 | H7 | 109.7° | 109.4° |
C18 | C25 | H22 | 109.2° | 109.9° |
C18 | C17 | C15 | 108.3° | 109.5° |
C18 | C17 | H4 | 109.8° | 109.4° |
C18 | C17 | H5 | 109.8° | 109.5° |
C17 | C18 | H6 | 109.7° | 109.4° |
C17 | C18 | H7 | 109.7° | 109.5° |
C17 | C15 | C16 | 119.5° | 119.9° |
C17 | C15 | C14 | 119.4° | 120.0° |
C15 | C17 | H4 | 109.7° | 109.5° |
C15 | C17 | H5 | 109.8° | 109.5° |
C16 | C15 | C14 | 121.0° | 120.1° |
C15 | C16 | C11 | 119.4° | 120.1° |
C15 | C16 | H17 | 120.3° | 119.9° |
C15 | C14 | C13 | 118.9° | 120.0° |
C15 | C14 | H1 | 120.6° | 120.0° |
C16 | C11 | C09 | 120.4° | 120.0° |
C16 | C11 | C12 | 119.7° | 120.0° |
C11 | C16 | H17 | 120.3° | 120.0° |
C06 | C08 | C09 | 97.7° | 109.5° |
C08 | C06 | N01 | 119.5° | 119.6° |
C08 | C06 | C05 | 119.7° | 119.6° |
C06 | C08 | H13 | 112.3° | 109.5° |
C06 | C08 | H14 | 112.4° | 109.5° |
C08 | C09 | C11 | 114.9° | 109.5° |
C09 | C08 | H13 | 112.3° | 109.5° |
C09 | C08 | H14 | 112.3° | 109.4° |
C08 | C09 | H15 | 108.1° | 109.4° |
C08 | C09 | H16 | 108.1° | 109.5° |
C06 | N01 | C02 | 121.4° | 121.6° |
N01 | C06 | C05 | 120.7° | 120.9° |
N01 | C02 | N02 | 118.8° | 119.8° |
N01 | C02 | C03 | 119.9° | 120.6° |
N02 | C02 | C03 | 121.2° | 119.6° |
C02 | N02 | H26 | 109.5° | 120.0° |
C02 | N02 | H27 | 109.4° | 120.0° |
C14 | C13 | C12 | 120.5° | 120.0° |
C14 | C13 | F13 | 120.0° | 120.0° |
C13 | C14 | H1 | 120.6° | 120.0° |
C06 | C05 | C04 | 119.1° | 119.3° |
C06 | C05 | H9 | 120.4° | 120.3° |
C02 | C03 | C04 | 119.5° | 119.1° |
C02 | C03 | H8 | 120.3° | 120.5° |
C09 | C11 | C12 | 119.8° | 120.0° |
C11 | C09 | H15 | 108.1° | 109.5° |
C11 | C09 | H16 | 108.1° | 109.5° |
C11 | C12 | C13 | 120.4° | 119.9° |
C11 | C12 | F12 | 121.0° | 120.0° |
C12 | C13 | F13 | 119.5° | 120.0° |
C13 | C12 | F12 | 118.6° | 120.1° |
C05 | C04 | C03 | 119.3° | 118.5° |
C05 | C04 | C07 | 119.0° | 120.8° |
C04 | C05 | H9 | 120.4° | 120.3° |
C03 | C04 | C07 | 121.7° | 120.7° |
C04 | C03 | H8 | 120.3° | 120.4° |
C04 | C07 | H10 | 109.5° | 109.5° |
C04 | C07 | H11 | 109.5° | 109.4° |
C04 | C07 | H12 | 109.5° | 109.5° |
H2 | C23 | H3 | 109.5° | 110.6° |
H4 | C17 | H5 | 109.5° | 109.4° |
H6 | C18 | H7 | 109.5° | 109.5° |
H10 | C07 | H11 | 109.5° | 109.4° |
H10 | C07 | H12 | 109.4° | 109.5° |
H11 | C07 | H12 | 109.4° | 109.5° |
H13 | C08 | H14 | 109.5° | 109.5° |
H15 | C09 | H16 | 109.5° | 109.5° |
H18 | C22 | H19 | 109.5° | 110.8° |
H20 | C24 | H21 | 109.4° | 110.3° |
H23 | C26 | H24 | 109.5° | 109.4° |
H23 | C26 | H25 | 109.4° | 109.5° |
H24 | C26 | H25 | 109.5° | 109.4° |
H26 | N02 | H27 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C22 | N21 | H18 | 119.4° | 118.4° |
C23 | C22 | N21 | H19 | 119.5° | 118.4° |
C23 | C22 | N21 | C26 | 150.9° | 159.8° |
C22 | C23 | C24 | H2 | 119.5° | 118.3° |
C22 | C23 | C24 | H3 | 119.5° | 118.6° |
C23 | C22 | N21 | C25 | 32.4° | 39.2° |
C22 | C23 | C24 | C25 | 1.3° | 22.0° |
C22 | C23 | H2 | H3 | 121.5° | 123.3° |
C23 | C22 | H18 | H19 | 121.6° | 123.1° |
C22 | C23 | C24 | H20 | 117.9° | 97.0° |
C22 | C23 | C24 | H21 | 120.6° | 140.9° |
C22 | N21 | C26 | C25 | 116.0° | 117.4° |
N21 | C22 | C23 | C24 | 20.6° | 37.5° |
C22 | N21 | C25 | C24 | 31.9° | 25.4° |
C22 | N21 | C25 | C18 | 153.1° | 144.7° |
N21 | C22 | C23 | H2 | 140.1° | 155.8° |
N21 | C22 | C23 | H3 | 98.9° | 81.1° |
N21 | C22 | H18 | H19 | 121.6° | 123.2° |
C22 | N21 | C25 | H22 | 86.5° | 94.1° |
C22 | N21 | C26 | H23 | 180.0° | 65.3° |
C22 | N21 | C26 | H24 | 60.0° | 174.8° |
C22 | N21 | C26 | H25 | 60.0° | 54.8° |
C26 | N21 | C25 | C24 | 151.0° | 145.8° |
C26 | N21 | C25 | C18 | 87.7° | 94.8° |
C26 | N21 | C22 | H18 | 89.7° | 81.9° |
C26 | N21 | C22 | H19 | 31.4° | 41.3° |
C26 | N21 | C25 | H22 | 32.6° | 26.3° |
N21 | C26 | H23 | H24 | 120.0° | 120.0° |
N21 | C26 | H23 | H25 | 120.0° | 120.1° |
N21 | C26 | H24 | H25 | 120.0° | 120.0° |
C23 | C24 | C25 | N21 | 18.4° | 1.2° |
C23 | C24 | C25 | H20 | 119.2° | 119.0° |
C23 | C24 | C25 | H21 | 119.2° | 118.9° |
C23 | C24 | C25 | C18 | 138.9° | 120.5° |
C24 | C23 | H2 | H3 | 121.5° | 123.2° |
C24 | C23 | C22 | H18 | 140.0° | 155.8° |
C24 | C23 | C22 | H19 | 98.9° | 81.0° |
C23 | C24 | H20 | H21 | 122.3° | 122.1° |
C23 | C24 | C25 | H22 | 100.4° | 118.4° |
N21 | C25 | C24 | C18 | 120.5° | 119.3° |
N21 | C25 | C24 | H22 | 118.8° | 119.6° |
N21 | C25 | C18 | H22 | 120.8° | 121.3° |
N21 | C25 | C18 | C17 | 172.3° | 67.9° |
N21 | C25 | C18 | H6 | 52.5° | 52.0° |
N21 | C25 | C18 | H7 | 67.8° | 172.1° |
C25 | N21 | C22 | H18 | 151.8° | 157.6° |
C25 | N21 | C22 | H19 | 87.1° | 79.2° |
N21 | C25 | C24 | H20 | 137.6° | 120.2° |
N21 | C25 | C24 | H21 | 100.8° | 117.7° |
C25 | N21 | C26 | H23 | 64.0° | 52.1° |
C25 | N21 | C26 | H24 | 176.0° | 67.8° |
C25 | N21 | C26 | H25 | 55.9° | 172.2° |
C24 | C25 | C18 | H22 | 120.6° | 121.1° |
C24 | C25 | C18 | C17 | 53.7° | 174.5° |
C25 | C24 | C23 | H2 | 120.8° | 140.3° |
C25 | C24 | C23 | H3 | 118.1° | 96.6° |
C24 | C25 | C18 | H6 | 66.1° | 65.5° |
C24 | C25 | C18 | H7 | 173.6° | 54.5° |
C25 | C24 | H20 | H21 | 122.3° | 122.1° |
C25 | C18 | C17 | H6 | 119.8° | 120.0° |
C25 | C18 | C17 | H7 | 119.8° | 120.0° |
C25 | C18 | C17 | C15 | 171.4° | 174.4° |
C25 | C18 | C17 | H4 | 51.6° | 54.5° |
C25 | C18 | C17 | H5 | 68.7° | 65.5° |
C25 | C18 | H6 | H7 | 120.5° | 120.0° |
C18 | C25 | C24 | H20 | 101.8° | 120.5° |
C18 | C25 | C24 | H21 | 19.7° | 1.6° |
C18 | C17 | C15 | H4 | 119.8° | 120.0° |
C18 | C17 | C15 | H5 | 119.8° | 120.1° |
C18 | C17 | C15 | C16 | 104.1° | 90.0° |
C18 | C17 | C15 | C14 | 75.2° | 90.2° |
C18 | C17 | H4 | H5 | 120.5° | 120.0° |
C17 | C18 | H6 | H7 | 120.5° | 120.1° |
C17 | C18 | C25 | H22 | 66.9° | 53.4° |
C17 | C15 | C16 | C14 | 179.3° | 179.8° |
C17 | C15 | C16 | C11 | 179.5° | 180.0° |
C17 | C15 | C14 | C13 | 180.0° | 180.0° |
C17 | C15 | C14 | H1 | 0.0° | 0.0° |
C15 | C17 | H4 | H5 | 120.5° | 120.0° |
C15 | C17 | C18 | H6 | 68.8° | 65.6° |
C15 | C17 | C18 | H7 | 51.6° | 54.5° |
C17 | C15 | C16 | H17 | 0.5° | 0.2° |
C15 | C16 | C11 | H17 | 180.0° | 179.7° |
C16 | C15 | C14 | C13 | 0.6° | 0.3° |
C15 | C16 | C11 | C09 | 179.5° | 180.0° |
C15 | C16 | C11 | C12 | 0.5° | 0.0° |
C16 | C15 | C14 | H1 | 179.3° | 179.7° |
C16 | C15 | C17 | H4 | 136.1° | 150.0° |
C16 | C15 | C17 | H5 | 15.7° | 30.1° |
C14 | C15 | C16 | C11 | 0.2° | 0.3° |
C15 | C14 | C13 | H1 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.4° | 0.0° |
C15 | C14 | C13 | F13 | 179.8° | 180.0° |
C14 | C15 | C17 | H4 | 44.6° | 29.7° |
C14 | C15 | C17 | H5 | 165.0° | 149.7° |
C14 | C15 | C16 | H17 | 179.9° | 180.0° |
C16 | C11 | C09 | C08 | 16.8° | 100.0° |
C16 | C11 | C09 | C12 | 179.0° | 180.0° |
C16 | C11 | C12 | C13 | 0.7° | 0.2° |
C16 | C11 | C12 | F12 | 179.5° | 180.0° |
C16 | C11 | C09 | H15 | 104.0° | 140.0° |
C16 | C11 | C09 | H16 | 137.6° | 20.0° |
C06 | C08 | C09 | H13 | 118.0° | 120.0° |
C06 | C08 | C09 | H14 | 118.1° | 120.0° |
C08 | C06 | N01 | C05 | 175.3° | 180.0° |
C08 | C06 | N01 | C02 | 176.7° | 180.0° |
C06 | C08 | C09 | C11 | 179.3° | NaN° |
C08 | C06 | C05 | C04 | 176.4° | 179.9° |
C08 | C06 | C05 | H9 | 3.6° | 0.0° |
C06 | C08 | H13 | H14 | 125.5° | 120.0° |
C06 | C08 | C09 | H15 | 58.5° | 60.0° |
C06 | C08 | C09 | H16 | 59.9° | 60.0° |
C09 | C08 | C06 | N01 | 85.7° | 55.0° |
C09 | C08 | C06 | C05 | 89.6° | 125.0° |
C08 | C09 | C11 | H15 | 120.8° | 120.0° |
C08 | C09 | C11 | H16 | 120.8° | 120.0° |
C08 | C09 | C11 | C12 | 164.2° | 80.0° |
C09 | C08 | H13 | H14 | 125.5° | 120.0° |
C08 | C09 | H15 | H16 | 117.5° | 120.0° |
C06 | N01 | C02 | N02 | 179.7° | 179.7° |
C06 | N01 | C02 | C03 | 0.3° | 0.0° |
N01 | C06 | C05 | C04 | 1.1° | 0.0° |
N01 | C06 | C05 | H9 | 178.9° | 180.0° |
N01 | C06 | C08 | H13 | 32.3° | 65.0° |
N01 | C06 | C08 | H14 | 156.2° | 175.0° |
N01 | C02 | N02 | C03 | 180.0° | 179.7° |
C02 | N01 | C06 | C05 | 1.4° | 0.0° |
N01 | C02 | C03 | C04 | 1.2° | 0.0° |
N01 | C02 | C03 | H8 | 178.8° | 180.0° |
N01 | C02 | N02 | H26 | 0.0° | 179.7° |
N01 | C02 | N02 | H27 | 120.0° | 0.3° |
N02 | C02 | C03 | C04 | 178.8° | 179.7° |
N02 | C02 | C03 | H8 | 1.2° | 0.3° |
C02 | N02 | H26 | H27 | 120.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.2° | 0.2° |
C14 | C13 | C12 | F13 | 179.8° | 180.0° |
C14 | C13 | C12 | F12 | 180.0° | 180.0° |
C06 | C05 | C04 | H9 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.3° | 0.0° |
C06 | C05 | C04 | C07 | 178.9° | 180.0° |
C05 | C06 | C08 | H13 | 152.4° | 115.0° |
C05 | C06 | C08 | H14 | 28.5° | 5.0° |
C02 | C03 | C04 | C05 | 1.5° | 0.0° |
C02 | C03 | C04 | H8 | 180.0° | 180.0° |
C02 | C03 | C04 | C07 | 180.0° | 180.0° |
C03 | C02 | N02 | H26 | 180.0° | 0.0° |
C03 | C02 | N02 | H27 | 60.0° | 180.0° |
C09 | C11 | C12 | C13 | 179.7° | 179.8° |
C09 | C11 | C12 | F12 | 0.5° | 0.0° |
C11 | C09 | C08 | H13 | 62.7° | 60.0° |
C11 | C09 | C08 | H14 | 61.2° | 60.0° |
C11 | C09 | H15 | H16 | 117.5° | 120.0° |
C09 | C11 | C16 | H17 | 0.5° | 0.3° |
C11 | C12 | C13 | F12 | 179.8° | 179.8° |
C11 | C12 | C13 | F13 | 179.6° | 179.7° |
C12 | C11 | C09 | H15 | 75.0° | 40.0° |
C12 | C11 | C09 | H16 | 43.4° | 160.0° |
C12 | C11 | C16 | H17 | 179.5° | 179.7° |
C12 | C13 | C14 | H1 | 179.5° | 180.0° |
F13 | C13 | C12 | F12 | 0.3° | 0.0° |
F13 | C13 | C14 | H1 | 0.3° | 0.0° |
C05 | C04 | C03 | C07 | 178.5° | 179.9° |
C05 | C04 | C03 | H8 | 178.6° | 179.9° |
C05 | C04 | C07 | H10 | 89.3° | 90.0° |
C05 | C04 | C07 | H11 | 150.7° | 29.9° |
C05 | C04 | C07 | H12 | 30.7° | 149.9° |
C03 | C04 | C05 | H9 | 179.7° | 180.0° |
C03 | C04 | C07 | H10 | 89.3° | 90.1° |
C03 | C04 | C07 | H11 | 30.8° | 150.0° |
C03 | C04 | C07 | H12 | 150.8° | 30.0° |
C07 | C04 | C03 | H8 | 0.0° | 0.0° |
C07 | C04 | C05 | H9 | 1.1° | 0.1° |
C04 | C07 | H10 | H11 | 120.0° | 119.9° |
C04 | C07 | H10 | H12 | 120.0° | 120.1° |
C04 | C07 | H11 | H12 | 120.0° | 120.0° |
H2 | C23 | C22 | H18 | 100.5° | 85.8° |
H2 | C23 | C22 | H19 | 20.6° | 37.3° |
H2 | C23 | C24 | H20 | 1.6° | 21.3° |
H2 | C23 | C24 | H21 | 119.9° | 100.8° |
H3 | C23 | C22 | H18 | 20.5° | 37.3° |
H3 | C23 | C22 | H19 | 141.6° | 160.5° |
H3 | C23 | C24 | H20 | 122.6° | 144.5° |
H3 | C23 | C24 | H21 | 1.1° | 22.3° |
H4 | C17 | C18 | H6 | 171.4° | 174.5° |
H4 | C17 | C18 | H7 | 68.2° | 65.5° |
H5 | C17 | C18 | H6 | 51.1° | 54.5° |
H5 | C17 | C18 | H7 | 171.4° | 174.6° |
H6 | C18 | C25 | H22 | 173.3° | 173.3° |
H7 | C18 | C25 | H22 | 52.9° | 66.6° |
H10 | C07 | H11 | H12 | 120.0° | 120.0° |
H13 | C08 | C09 | H15 | 176.5° | 60.0° |
H13 | C08 | C09 | H16 | 58.1° | NaN° |
H14 | C08 | C09 | H15 | 59.6° | 180.0° |
H14 | C08 | C09 | H16 | 178.0° | 60.0° |
H20 | C24 | C25 | H22 | 18.8° | 0.6° |
H21 | C24 | C25 | H22 | 140.4° | 122.7° |
H23 | C26 | H24 | H25 | 120.0° | 120.0° |