KNV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | N21 | sing | 1.47Å | 1.46Å | |
N21 | C24 | sing | 1.48Å | 1.47Å | |
N21 | C22 | sing | 1.48Å | 1.46Å | |
C24 | C23 | sing | 1.54Å | 1.52Å | |
C18 | C22 | sing | 1.53Å | 1.52Å | |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.54Å | 1.51Å | |
C17 | C15 | sing | 1.51Å | 1.51Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C08 | C06 | sing | 1.51Å | 1.51Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C11 | C09 | sing | 1.51Å | 1.51Å | |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | F13 | sing | 1.35Å | 1.34Å | |
N01 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.35Å | |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | F12 | sing | 1.35Å | 1.34Å | |
C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.50Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C24 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
C05 | H15 | sing | 1.08Å | 1.08Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C07 | H18 | sing | 1.09Å | 1.10Å | |
C08 | H19 | sing | 1.09Å | 1.10Å | |
C08 | H20 | sing | 1.09Å | 1.10Å | |
C09 | H21 | sing | 1.09Å | 1.10Å | |
C09 | H22 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.08Å | 1.08Å | |
N02 | H24 | sing | 0.97Å | 1.00Å | |
N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | N21 | C24 | 110.0° | 111.0° |
C21 | N21 | C22 | 108.7° | 111.0° |
N21 | C21 | H2 | 109.5° | 109.5° |
N21 | C21 | H3 | 109.5° | 109.4° |
N21 | C21 | H4 | 109.5° | 109.5° |
C24 | N21 | C22 | 91.8° | 90.7° |
N21 | C24 | C23 | 89.9° | 86.2° |
N21 | C24 | H8 | 114.1° | 113.7° |
N21 | C24 | H9 | 114.1° | 113.8° |
N21 | C22 | C18 | 113.5° | 113.8° |
N21 | C22 | C23 | 90.4° | 86.2° |
N21 | C22 | H5 | 113.4° | 113.7° |
C24 | C23 | C22 | 87.7° | 86.4° |
C24 | C23 | H6 | 114.6° | 113.8° |
C24 | C23 | H7 | 114.6° | 113.8° |
C23 | C24 | H8 | 114.1° | 113.8° |
C23 | C24 | H9 | 114.1° | 113.8° |
C22 | C18 | C17 | 107.5° | 109.5° |
C18 | C22 | C23 | 113.1° | 113.8° |
C18 | C22 | H5 | 112.3° | 113.0° |
C22 | C18 | H12 | 110.0° | 109.5° |
C22 | C18 | H13 | 110.0° | 109.4° |
C18 | C17 | C15 | 108.9° | 109.5° |
C18 | C17 | H10 | 109.6° | 109.5° |
C18 | C17 | H11 | 109.6° | 109.5° |
C17 | C18 | H12 | 110.0° | 109.5° |
C17 | C18 | H13 | 110.0° | 109.5° |
C23 | C22 | H5 | 112.5° | 113.8° |
C22 | C23 | H6 | 114.6° | 113.7° |
C22 | C23 | H7 | 114.6° | 113.7° |
C17 | C15 | C16 | 121.6° | 120.0° |
C17 | C15 | C14 | 118.2° | 119.9° |
C15 | C17 | H10 | 109.6° | 109.5° |
C15 | C17 | H11 | 109.6° | 109.5° |
C16 | C15 | C14 | 120.1° | 120.1° |
C15 | C16 | C11 | 119.9° | 120.1° |
C15 | C16 | H1 | 120.1° | 119.9° |
C15 | C14 | C13 | 119.8° | 120.0° |
C15 | C14 | H23 | 120.1° | 120.0° |
C16 | C11 | C09 | 121.6° | 120.0° |
C16 | C11 | C12 | 119.5° | 120.0° |
C11 | C16 | H1 | 120.1° | 120.0° |
C14 | C13 | C12 | 120.2° | 119.9° |
C14 | C13 | F13 | 118.8° | 120.0° |
C13 | C14 | H23 | 120.1° | 120.0° |
C06 | C08 | C09 | 107.0° | 109.5° |
C08 | C06 | N01 | 119.9° | 119.6° |
C08 | C06 | C05 | 120.1° | 119.6° |
C06 | C08 | H19 | 110.1° | 109.5° |
C06 | C08 | H20 | 110.1° | 109.5° |
C08 | C09 | C11 | 112.0° | 109.5° |
C09 | C08 | H19 | 110.0° | 109.5° |
C09 | C08 | H20 | 110.1° | 109.4° |
C08 | C09 | H21 | 108.8° | 109.4° |
C08 | C09 | H22 | 108.8° | 109.5° |
C09 | C11 | C12 | 118.8° | 120.0° |
C11 | C09 | H21 | 108.9° | 109.5° |
C11 | C09 | H22 | 108.8° | 109.5° |
C11 | C12 | C13 | 120.5° | 120.0° |
C11 | C12 | F12 | 118.8° | 120.1° |
C12 | C13 | F13 | 121.0° | 120.1° |
C13 | C12 | F12 | 120.7° | 120.0° |
C06 | N01 | C02 | 121.6° | 121.6° |
N01 | C06 | C05 | 119.9° | 120.9° |
N01 | C02 | N02 | 119.8° | 119.7° |
N01 | C02 | C03 | 120.4° | 120.6° |
N02 | C02 | C03 | 119.8° | 119.7° |
C02 | N02 | H24 | 109.5° | 120.0° |
C02 | N02 | H25 | 109.4° | 120.0° |
C06 | C05 | C04 | 119.4° | 119.3° |
C06 | C05 | H15 | 120.3° | 120.3° |
C02 | C03 | C04 | 119.0° | 119.1° |
C02 | C03 | H14 | 120.5° | 120.5° |
C05 | C04 | C03 | 119.7° | 118.5° |
C05 | C04 | C07 | 119.6° | 120.7° |
C04 | C05 | H15 | 120.3° | 120.4° |
C03 | C04 | C07 | 120.7° | 120.7° |
C04 | C03 | H14 | 120.5° | 120.4° |
C04 | C07 | H16 | 109.5° | 109.4° |
C04 | C07 | H17 | 109.5° | 109.5° |
C04 | C07 | H18 | 109.5° | 109.5° |
H2 | C21 | H3 | 109.5° | 109.4° |
H2 | C21 | H4 | 109.5° | 109.5° |
H3 | C21 | H4 | 109.5° | 109.4° |
H6 | C23 | H7 | 109.5° | 113.0° |
H8 | C24 | H9 | 109.5° | 113.0° |
H10 | C17 | H11 | 109.5° | 109.5° |
H12 | C18 | H13 | 109.5° | 109.5° |
H16 | C07 | H17 | 109.5° | 109.5° |
H16 | C07 | H18 | 109.5° | 109.5° |
H17 | C07 | H18 | 109.4° | 109.5° |
H19 | C08 | H20 | 109.5° | 109.4° |
H21 | C09 | H22 | 109.4° | 109.4° |
H24 | N02 | H25 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | N21 | C24 | C22 | 110.6° | 112.9° |
C21 | N21 | C24 | C23 | 113.7° | 137.6° |
C21 | N21 | C22 | C18 | 129.5° | 108.1° |
C21 | N21 | C22 | C23 | 115.0° | 137.5° |
N21 | C21 | H2 | H3 | 120.0° | 120.0° |
N21 | C21 | H2 | H4 | 120.0° | 120.1° |
N21 | C21 | H3 | H4 | 120.0° | 120.0° |
C21 | N21 | C22 | H5 | 0.2° | 23.2° |
C21 | N21 | C24 | H8 | 129.7° | 23.2° |
C21 | N21 | C24 | H9 | 2.8° | 108.0° |
N21 | C24 | C23 | H8 | 116.5° | 114.3° |
N21 | C24 | C23 | H9 | 116.6° | 114.4° |
C24 | N21 | C22 | C18 | 118.6° | 139.1° |
C24 | N21 | C22 | C23 | 3.1° | 24.7° |
C24 | N21 | C21 | H2 | 180.0° | 81.6° |
C24 | N21 | C21 | H3 | 60.0° | 158.5° |
C24 | N21 | C21 | H4 | 60.0° | 38.5° |
C24 | N21 | C22 | H5 | 111.7° | 89.7° |
N21 | C24 | C23 | H6 | 113.1° | 138.0° |
N21 | C24 | C23 | H7 | 119.1° | 90.6° |
N21 | C24 | H8 | H9 | 129.3° | 131.7° |
N21 | C22 | C18 | C23 | 101.1° | 96.6° |
N21 | C22 | C18 | H5 | 130.2° | 131.7° |
N21 | C22 | C18 | C17 | 132.7° | 88.4° |
N21 | C22 | C23 | H5 | 115.6° | 114.3° |
C22 | N21 | C21 | H2 | 80.9° | 179.1° |
C22 | N21 | C21 | H3 | 39.1° | 59.2° |
C22 | N21 | C21 | H4 | 159.1° | 60.8° |
N21 | C22 | C23 | H6 | 113.1° | 138.1° |
N21 | C22 | C23 | H7 | 119.1° | 90.7° |
C22 | N21 | C24 | H8 | 119.6° | 89.7° |
C22 | N21 | C24 | H9 | 113.4° | 139.1° |
N21 | C22 | C18 | H12 | 13.0° | 31.7° |
N21 | C22 | C18 | H13 | 107.6° | 151.6° |
C24 | C23 | C22 | C18 | 118.9° | 138.1° |
C24 | C23 | C22 | H6 | 116.1° | 114.4° |
C24 | C23 | C22 | H7 | 116.1° | 114.5° |
C24 | C23 | C22 | H5 | 112.6° | 90.6° |
C24 | C23 | H6 | H7 | 130.3° | 131.7° |
C23 | C24 | H8 | H9 | 129.3° | 131.7° |
C22 | C18 | C17 | H12 | 119.7° | 120.0° |
C22 | C18 | C17 | H13 | 119.7° | 120.0° |
C18 | C22 | C23 | H5 | 128.6° | 131.3° |
C22 | C18 | C17 | C15 | 61.6° | 180.0° |
C18 | C22 | C23 | H6 | 2.8° | 107.5° |
C18 | C22 | C23 | H7 | 125.1° | 23.7° |
C22 | C18 | C17 | H10 | 58.3° | 60.0° |
C22 | C18 | C17 | H11 | 178.5° | 60.0° |
C22 | C18 | H12 | H13 | 120.9° | 119.9° |
C17 | C18 | C22 | C23 | 126.2° | 175.0° |
C18 | C17 | C15 | H10 | 119.9° | 120.0° |
C18 | C17 | C15 | H11 | 119.9° | 120.0° |
C18 | C17 | C15 | C16 | 120.4° | 90.0° |
C18 | C17 | C15 | C14 | 58.6° | 90.0° |
C17 | C18 | C22 | H5 | 2.4° | 43.3° |
C18 | C17 | H10 | H11 | 120.3° | 120.0° |
C17 | C18 | H12 | H13 | 120.9° | 120.0° |
C22 | C23 | H6 | H7 | 130.4° | 131.5° |
C22 | C23 | C24 | H8 | 119.5° | 90.5° |
C22 | C23 | C24 | H9 | 113.6° | 138.1° |
C23 | C22 | C18 | H12 | 114.1° | 64.9° |
C23 | C22 | C18 | H13 | 6.5° | 55.0° |
C17 | C15 | C16 | C14 | 179.0° | 180.0° |
C17 | C15 | C16 | C11 | 179.7° | 180.0° |
C17 | C15 | C14 | C13 | 179.7° | 179.7° |
C17 | C15 | C16 | H1 | 0.3° | 0.0° |
C15 | C17 | H10 | H11 | 120.3° | 120.0° |
C15 | C17 | C18 | H12 | 178.7° | 60.0° |
C15 | C17 | C18 | H13 | 58.1° | 60.0° |
C17 | C15 | C14 | H23 | 0.3° | 0.0° |
C15 | C16 | C11 | H1 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 0.6° | 0.3° |
C15 | C16 | C11 | C09 | 179.8° | 180.0° |
C15 | C16 | C11 | C12 | 0.4° | 0.2° |
C16 | C15 | C17 | H10 | 0.6° | 150.0° |
C16 | C15 | C17 | H11 | 119.7° | 30.0° |
C16 | C15 | C14 | H23 | 179.4° | 180.0° |
C14 | C15 | C16 | C11 | 0.7° | 0.0° |
C15 | C14 | C13 | H23 | 180.0° | 179.8° |
C15 | C14 | C13 | C12 | 0.2° | 0.3° |
C15 | C14 | C13 | F13 | 179.7° | 179.8° |
C14 | C15 | C16 | H1 | 179.3° | 180.0° |
C14 | C15 | C17 | H10 | 178.5° | 30.0° |
C14 | C15 | C17 | H11 | 61.3° | 150.0° |
C16 | C11 | C09 | C08 | 28.2° | 99.7° |
C16 | C11 | C09 | C12 | 179.8° | 179.7° |
C16 | C11 | C12 | C13 | 0.1° | 0.2° |
C16 | C11 | C12 | F12 | 179.9° | 179.8° |
C16 | C11 | C09 | H21 | 92.2° | 140.3° |
C16 | C11 | C09 | H22 | 148.6° | 20.3° |
C14 | C13 | C12 | C11 | 0.0° | 0.1° |
C14 | C13 | C12 | F13 | 180.0° | 179.9° |
C14 | C13 | C12 | F12 | 179.8° | 179.9° |
C06 | C08 | C09 | H19 | 119.6° | 120.0° |
C06 | C08 | C09 | H20 | 119.6° | 120.0° |
C06 | C08 | C09 | C11 | 107.0° | NaN° |
C08 | C06 | N01 | C05 | 179.5° | 179.9° |
C08 | C06 | N01 | C02 | 179.7° | 180.0° |
C08 | C06 | C05 | C04 | 179.6° | 180.0° |
C08 | C06 | C05 | H15 | 0.4° | 0.1° |
C06 | C08 | H19 | H20 | 121.1° | 120.0° |
C06 | C08 | C09 | H21 | 132.6° | 60.0° |
C06 | C08 | C09 | H22 | 13.4° | 60.0° |
C08 | C09 | C11 | H21 | 120.4° | 120.0° |
C08 | C09 | C11 | H22 | 120.4° | 120.0° |
C08 | C09 | C11 | C12 | 152.0° | 80.0° |
C09 | C08 | C06 | N01 | 94.8° | 55.0° |
C09 | C08 | C06 | C05 | 84.7° | 125.0° |
C09 | C08 | H19 | H20 | 121.1° | 119.9° |
C08 | C09 | H21 | H22 | 118.8° | 120.0° |
C09 | C11 | C12 | C13 | 179.9° | 180.0° |
C09 | C11 | C12 | F12 | 0.3° | 0.0° |
C09 | C11 | C16 | H1 | 0.2° | 0.0° |
C11 | C09 | C08 | H19 | 12.6° | 60.0° |
C11 | C09 | C08 | H20 | 133.4° | 60.0° |
C11 | C09 | H21 | H22 | 118.8° | 120.0° |
C11 | C12 | C13 | F12 | 179.8° | 180.0° |
C11 | C12 | C13 | F13 | 180.0° | 180.0° |
C12 | C11 | C16 | H1 | 179.6° | 179.7° |
C12 | C11 | C09 | H21 | 87.6° | 40.0° |
C12 | C11 | C09 | H22 | 31.6° | 160.0° |
C12 | C13 | C14 | H23 | 179.7° | 179.9° |
F13 | C13 | C12 | F12 | 0.2° | 0.0° |
F13 | C13 | C14 | H23 | 0.3° | 0.0° |
C06 | N01 | C02 | N02 | 179.8° | 179.7° |
C06 | N01 | C02 | C03 | 0.3° | 0.0° |
N01 | C06 | C05 | C04 | 0.1° | 0.0° |
N01 | C06 | C05 | H15 | 179.9° | 180.0° |
N01 | C06 | C08 | H19 | 24.8° | 65.1° |
N01 | C06 | C08 | H20 | 145.6° | 174.9° |
N01 | C02 | N02 | C03 | 179.5° | 179.7° |
C02 | N01 | C06 | C05 | 0.2° | 0.1° |
N01 | C02 | C03 | C04 | 0.4° | 0.0° |
N01 | C02 | C03 | H14 | 179.6° | 180.0° |
N01 | C02 | N02 | H24 | 0.0° | 179.7° |
N01 | C02 | N02 | H25 | 120.0° | 0.3° |
N02 | C02 | C03 | C04 | 179.9° | 179.7° |
N02 | C02 | C03 | H14 | 0.1° | 0.3° |
C02 | N02 | H24 | H25 | 120.0° | 180.0° |
C06 | C05 | C04 | H15 | 180.0° | 179.9° |
C06 | C05 | C04 | C03 | 0.1° | 0.0° |
C06 | C05 | C04 | C07 | 179.9° | 180.0° |
C05 | C06 | C08 | H19 | 155.7° | 115.0° |
C05 | C06 | C08 | H20 | 34.9° | 5.0° |
C02 | C03 | C04 | C05 | 0.3° | 0.0° |
C02 | C03 | C04 | H14 | 180.0° | 180.0° |
C02 | C03 | C04 | C07 | 179.7° | 180.0° |
C03 | C02 | N02 | H24 | 179.5° | 0.0° |
C03 | C02 | N02 | H25 | 59.5° | 180.0° |
C05 | C04 | C03 | C07 | 180.0° | 180.0° |
C05 | C04 | C03 | H14 | 179.7° | 180.0° |
C05 | C04 | C07 | H16 | 90.0° | 90.0° |
C05 | C04 | C07 | H17 | 150.0° | 29.9° |
C05 | C04 | C07 | H18 | 30.0° | 150.0° |
C03 | C04 | C05 | H15 | 179.9° | 179.9° |
C03 | C04 | C07 | H16 | 90.0° | 90.0° |
C03 | C04 | C07 | H17 | 30.0° | 150.0° |
C03 | C04 | C07 | H18 | 150.0° | 30.0° |
C07 | C04 | C03 | H14 | 0.3° | 0.0° |
C07 | C04 | C05 | H15 | 0.1° | 0.0° |
C04 | C07 | H16 | H17 | 120.0° | 120.0° |
C04 | C07 | H16 | H18 | 120.0° | 120.0° |
C04 | C07 | H17 | H18 | 120.0° | 120.0° |
H2 | C21 | H3 | H4 | 120.0° | 120.0° |
H5 | C22 | C23 | H6 | 131.3° | 23.8° |
H5 | C22 | C23 | H7 | 3.5° | 155.0° |
H5 | C22 | C18 | H12 | 117.3° | 163.3° |
H5 | C22 | C18 | H13 | 122.1° | 76.7° |
H6 | C23 | C24 | H8 | 3.4° | 23.8° |
H6 | C23 | C24 | H9 | 130.3° | 107.5° |
H7 | C23 | C24 | H8 | 124.4° | 155.1° |
H7 | C23 | C24 | H9 | 2.5° | 23.8° |
H10 | C17 | C18 | H12 | 61.4° | 60.0° |
H10 | C17 | C18 | H13 | 177.9° | 180.0° |
H11 | C17 | C18 | H12 | 58.7° | 180.0° |
H11 | C17 | C18 | H13 | 61.9° | 60.0° |
H16 | C07 | H17 | H18 | 120.0° | 120.0° |
H19 | C08 | C09 | H21 | 107.8° | 60.1° |
H19 | C08 | C09 | H22 | 133.0° | 180.0° |
H20 | C08 | C09 | H21 | 13.0° | 180.0° |
H20 | C08 | C09 | H22 | 106.2° | 60.1° |