XFK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
N02 | C02 | sing | 1.39Å | 1.35Å | |
C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
N02 | HN02 | sing | 0.97Å | 1.00Å | |
N02 | HN0A | sing | 0.97Å | 1.00Å | |
C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.51Å | |
C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | H05 | sing | 1.08Å | 1.08Å | |
C08 | C06 | sing | 1.51Å | 1.52Å | |
C07 | H07 | sing | 1.09Å | 1.10Å | |
C07 | H07A | sing | 1.09Å | 1.10Å | |
C07 | H07B | sing | 1.09Å | 1.10Å | |
C08 | C09 | sing | 1.53Å | 1.51Å | |
C08 | H08 | sing | 1.09Å | 1.10Å | |
C08 | H08A | sing | 1.09Å | 1.10Å | |
C13 | C09 | sing | 1.51Å | 1.51Å | |
C09 | H09 | sing | 1.09Å | 1.10Å | |
C09 | H09A | sing | 1.09Å | 1.10Å | |
C16 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | C15 | sing | 1.51Å | 1.51Å | |
C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C26 | C18 | sing | 1.51Å | 1.50Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C26 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
N23 | C22 | sing | 1.32Å | 1.36Å | Aromatic |
C22 | N22 | sing | 1.39Å | 1.37Å | |
N22 | HN22 | sing | 0.97Å | 1.00Å | |
N22 | HN2A | sing | 0.97Å | 1.00Å | |
C24 | N23 | doub | 1.32Å | 1.38Å | Aromatic |
C27 | C24 | sing | 1.51Å | 1.50Å | |
C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C06 | N01 | C02 | 122.3° | 121.6° |
N01 | C06 | C05 | 119.2° | 120.8° |
N01 | C06 | C08 | 117.0° | 119.6° |
N01 | C02 | N02 | 116.8° | 119.7° |
N01 | C02 | C03 | 121.1° | 120.6° |
N02 | C02 | C03 | 122.1° | 119.7° |
C02 | N02 | HN02 | 109.5° | 120.0° |
C02 | N02 | HN0A | 109.4° | 120.0° |
C02 | C03 | C04 | 118.0° | 119.1° |
C02 | C03 | H03 | 121.0° | 120.5° |
HN02 | N02 | HN0A | 109.5° | 120.0° |
C04 | C03 | H03 | 121.0° | 120.5° |
C03 | C04 | C05 | 119.7° | 118.5° |
C03 | C04 | C07 | 120.5° | 120.7° |
C05 | C04 | C07 | 119.8° | 120.7° |
C04 | C05 | C06 | 119.8° | 119.3° |
C04 | C05 | H05 | 120.1° | 120.3° |
C04 | C07 | H07 | 109.5° | 109.5° |
C04 | C07 | H07A | 109.5° | 109.5° |
C04 | C07 | H07B | 109.5° | 109.5° |
C06 | C05 | H05 | 120.1° | 120.3° |
C05 | C06 | C08 | 123.9° | 119.6° |
C06 | C08 | C09 | 112.7° | 109.5° |
C06 | C08 | H08 | 108.4° | 109.5° |
C06 | C08 | H08A | 108.4° | 109.5° |
H07 | C07 | H07A | 109.5° | 109.4° |
H07 | C07 | H07B | 109.5° | 109.5° |
H07A | C07 | H07B | 109.5° | 109.4° |
C09 | C08 | H08 | 108.4° | 109.5° |
C09 | C08 | H08A | 108.4° | 109.4° |
C08 | C09 | C13 | 111.3° | 109.5° |
C08 | C09 | H09 | 108.9° | 109.5° |
C08 | C09 | H09A | 108.9° | 109.4° |
H08 | C08 | H08A | 110.5° | 109.5° |
C13 | C09 | H09 | 108.9° | 109.5° |
C13 | C09 | H09A | 108.9° | 109.5° |
C09 | C13 | C12 | 119.6° | 120.4° |
C09 | C13 | C14 | 121.3° | 120.4° |
H09 | C09 | H09A | 110.0° | 109.4° |
C16 | N11 | C12 | 120.9° | 121.7° |
N11 | C16 | C15 | 120.0° | 120.8° |
N11 | C16 | H16 | 120.0° | 119.7° |
N11 | C12 | C13 | 121.7° | 120.8° |
N11 | C12 | H12 | 119.2° | 119.6° |
C13 | C12 | H12 | 119.1° | 119.7° |
C12 | C13 | C14 | 119.0° | 119.1° |
C13 | C14 | C15 | 117.8° | 118.4° |
C13 | C14 | H14 | 121.1° | 120.7° |
C15 | C14 | H14 | 121.1° | 120.8° |
C14 | C15 | C17 | 120.7° | 120.4° |
C14 | C15 | C16 | 120.6° | 119.1° |
C17 | C15 | C16 | 118.7° | 120.5° |
C15 | C17 | C18 | 107.5° | 109.5° |
C15 | C17 | H17 | 110.2° | 109.5° |
C15 | C17 | H17A | 110.2° | 109.5° |
C15 | C16 | H16 | 120.0° | 119.6° |
C18 | C17 | H17 | 110.1° | 109.5° |
C18 | C17 | H17A | 110.1° | 109.5° |
C17 | C18 | C26 | 107.9° | 109.5° |
C17 | C18 | H18 | 110.0° | 109.5° |
C17 | C18 | H18A | 110.0° | 109.5° |
H17 | C17 | H17A | 108.8° | 109.5° |
C26 | C18 | H18 | 110.0° | 109.5° |
C26 | C18 | H18A | 110.0° | 109.5° |
C18 | C26 | C21 | 120.6° | 120.7° |
C18 | C26 | C25 | 119.2° | 120.8° |
H18 | C18 | H18A | 109.0° | 109.4° |
C22 | C21 | C26 | 120.9° | 119.1° |
C22 | C21 | H21 | 119.6° | 120.5° |
C21 | C22 | N23 | 118.0° | 120.6° |
C21 | C22 | N22 | 119.6° | 119.7° |
C26 | C21 | H21 | 119.6° | 120.5° |
C21 | C26 | C25 | 120.2° | 118.5° |
N23 | C22 | N22 | 122.5° | 119.7° |
C22 | N23 | C24 | 121.7° | 121.6° |
C22 | N22 | HN22 | 109.5° | 120.0° |
C22 | N22 | HN2A | 109.5° | 120.0° |
HN22 | N22 | HN2A | 109.5° | 120.0° |
N23 | C24 | C27 | 121.4° | 119.6° |
N23 | C24 | C25 | 121.1° | 120.8° |
C27 | C24 | C25 | 117.5° | 119.6° |
C24 | C27 | H27 | 109.5° | 109.5° |
C24 | C27 | H27A | 109.4° | 109.5° |
C24 | C27 | H27B | 109.4° | 109.5° |
C24 | C25 | C26 | 118.2° | 119.3° |
C24 | C25 | H25 | 120.9° | 120.4° |
C26 | C25 | H25 | 120.9° | 120.3° |
H27 | C27 | H27A | 109.5° | 109.5° |
H27 | C27 | H27B | 109.5° | 109.4° |
H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C06 | N01 | C02 | N02 | 179.6° | 180.0° |
C06 | N01 | C02 | C03 | 0.4° | 0.1° |
N01 | C06 | C05 | C04 | 0.1° | 0.0° |
N01 | C06 | C05 | C08 | 179.9° | 180.0° |
N01 | C06 | C05 | H05 | 179.9° | 180.0° |
N01 | C06 | C08 | C09 | 153.0° | 55.0° |
N01 | C06 | C08 | H08 | 33.0° | 65.0° |
N01 | C06 | C08 | H08A | 87.0° | 174.9° |
N01 | C02 | N02 | C03 | 179.2° | 179.9° |
N01 | C02 | N02 | HN02 | 0.0° | 0.1° |
N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
N01 | C02 | C03 | C04 | 0.7° | 0.1° |
N01 | C02 | C03 | H03 | 179.3° | 180.0° |
C02 | N01 | C06 | C05 | 0.1° | 0.1° |
C02 | N01 | C06 | C08 | 179.9° | 180.0° |
C02 | N02 | HN02 | HN0A | 120.0° | 179.9° |
N02 | C02 | C03 | C04 | 179.9° | 180.0° |
N02 | C02 | C03 | H03 | 0.1° | 0.1° |
C03 | C02 | N02 | HN02 | 179.2° | 180.0° |
C03 | C02 | N02 | HN0A | 60.8° | 0.1° |
C02 | C03 | C04 | H03 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.7° | 0.0° |
C02 | C03 | C04 | C07 | 179.1° | 180.0° |
C03 | C04 | C05 | C07 | 179.8° | 180.0° |
C03 | C04 | C05 | C06 | 0.4° | 0.0° |
C03 | C04 | C05 | H05 | 179.6° | 180.0° |
C03 | C04 | C07 | H07 | 89.9° | 90.0° |
C03 | C04 | C07 | H07A | 150.1° | 150.0° |
C03 | C04 | C07 | H07B | 30.1° | 30.0° |
H03 | C03 | C04 | C05 | 179.3° | 180.0° |
H03 | C03 | C04 | C07 | 0.9° | 0.0° |
C04 | C05 | C06 | H05 | 180.0° | 180.0° |
C04 | C05 | C06 | C08 | 179.9° | 180.0° |
C05 | C04 | C07 | H07 | 89.9° | 90.0° |
C05 | C04 | C07 | H07A | 30.1° | 30.0° |
C05 | C04 | C07 | H07B | 150.1° | 149.9° |
C07 | C04 | C05 | C06 | 179.4° | 180.0° |
C07 | C04 | C05 | H05 | 0.6° | 0.0° |
C04 | C07 | H07 | H07A | 120.0° | 120.0° |
C04 | C07 | H07 | H07B | 120.0° | 120.0° |
C04 | C07 | H07A | H07B | 120.0° | 120.0° |
C05 | C06 | C08 | C09 | 27.0° | 125.0° |
C05 | C06 | C08 | H08 | 147.0° | 115.0° |
C05 | C06 | C08 | H08A | 92.9° | 5.0° |
H05 | C05 | C06 | C08 | 0.1° | 0.0° |
C06 | C08 | C09 | H08 | 120.0° | 120.0° |
C06 | C08 | C09 | H08A | 120.0° | 120.0° |
C06 | C08 | H08 | H08A | 118.7° | 120.0° |
C06 | C08 | C09 | C13 | 177.5° | NaN° |
C06 | C08 | C09 | H09 | 62.5° | 59.9° |
C06 | C08 | C09 | H09A | 57.5° | 60.0° |
H07 | C07 | H07A | H07B | 120.0° | 120.0° |
C09 | C08 | H08 | H08A | 118.7° | 119.9° |
C08 | C09 | C13 | H09 | 120.0° | 120.1° |
C08 | C09 | C13 | H09A | 120.0° | 119.9° |
C08 | C09 | H09 | H09A | 119.3° | 119.9° |
C08 | C09 | C13 | C12 | 81.3° | 90.0° |
C08 | C09 | C13 | C14 | 100.3° | 90.0° |
H08 | C08 | C09 | C13 | 57.5° | 60.0° |
H08 | C08 | C09 | H09 | 177.5° | 180.0° |
H08 | C08 | C09 | H09A | 62.5° | 60.0° |
H08A | C08 | C09 | C13 | 62.5° | 60.0° |
H08A | C08 | C09 | H09 | 57.5° | 60.1° |
H08A | C08 | C09 | H09A | 177.4° | 180.0° |
C13 | C09 | H09 | H09A | 119.3° | 120.0° |
C09 | C13 | C12 | N11 | 179.2° | 180.0° |
C09 | C13 | C12 | C14 | 178.5° | 180.0° |
C09 | C13 | C12 | H12 | 0.8° | 0.0° |
C09 | C13 | C14 | C15 | 179.2° | 180.0° |
C09 | C13 | C14 | H14 | 0.8° | 0.0° |
H09 | C09 | C13 | C12 | 158.7° | 30.0° |
H09 | C09 | C13 | C14 | 19.7° | 150.0° |
H09A | C09 | C13 | C12 | 38.7° | 150.0° |
H09A | C09 | C13 | C14 | 139.7° | 30.0° |
C16 | N11 | C12 | C13 | 0.3° | 0.0° |
C16 | N11 | C12 | H12 | 179.7° | 179.9° |
N11 | C16 | C15 | C14 | 0.0° | 0.1° |
N11 | C16 | C15 | C17 | 179.7° | 180.0° |
N11 | C16 | C15 | H16 | 180.0° | 179.9° |
N11 | C12 | C13 | H12 | 180.0° | 180.0° |
N11 | C12 | C13 | C14 | 0.7° | 0.0° |
C12 | N11 | C16 | C15 | 0.1° | 0.1° |
C12 | N11 | C16 | H16 | 179.9° | 180.0° |
C12 | C13 | C14 | C15 | 0.8° | 0.0° |
C12 | C13 | C14 | H14 | 179.2° | 180.0° |
H12 | C12 | C13 | C14 | 179.3° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 179.2° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.0° |
C14 | C15 | C17 | C16 | 179.7° | 179.9° |
C14 | C15 | C16 | H16 | 180.0° | 180.0° |
C14 | C15 | C17 | C18 | 105.0° | 90.0° |
C14 | C15 | C17 | H17 | 135.0° | 150.0° |
C14 | C15 | C17 | H17A | 15.0° | 30.0° |
H14 | C14 | C15 | C17 | 0.8° | 0.0° |
H14 | C14 | C15 | C16 | 179.6° | 180.0° |
C17 | C15 | C16 | H16 | 0.3° | 0.1° |
C15 | C17 | C18 | H17 | 120.0° | 120.0° |
C15 | C17 | C18 | H17A | 120.0° | 120.0° |
C15 | C17 | H17 | H17A | 120.8° | 120.0° |
C15 | C17 | C18 | C26 | 174.7° | 180.0° |
C15 | C17 | C18 | H18 | 54.7° | 60.0° |
C15 | C17 | C18 | H18A | 65.3° | 60.0° |
C16 | C15 | C17 | C18 | 75.4° | 90.0° |
C16 | C15 | C17 | H17 | 44.6° | 29.9° |
C16 | C15 | C17 | H17A | 164.6° | 150.0° |
C18 | C17 | H17 | H17A | 120.8° | 120.0° |
C17 | C18 | C26 | H18 | 120.0° | 120.0° |
C17 | C18 | C26 | H18A | 120.0° | 120.0° |
C17 | C18 | H18 | H18A | 120.6° | 120.0° |
C17 | C18 | C26 | C21 | 57.5° | 90.5° |
C17 | C18 | C26 | C25 | 122.3° | 90.0° |
H17 | C17 | C18 | C26 | 65.2° | 60.0° |
H17 | C17 | C18 | H18 | 174.7° | 180.0° |
H17 | C17 | C18 | H18A | 54.7° | 60.0° |
H17A | C17 | C18 | C26 | 54.7° | 60.0° |
H17A | C17 | C18 | H18 | 65.3° | 60.0° |
H17A | C17 | C18 | H18A | 174.7° | 180.0° |
C26 | C18 | H18 | H18A | 120.6° | 120.0° |
C18 | C26 | C21 | C22 | 179.8° | 180.0° |
C18 | C26 | C21 | C25 | 179.9° | 179.5° |
C18 | C26 | C21 | H21 | 0.2° | 0.3° |
C18 | C26 | C25 | C24 | 179.8° | 180.0° |
C18 | C26 | C25 | H25 | 0.2° | 0.2° |
H18 | C18 | C26 | C21 | 62.5° | 149.4° |
H18 | C18 | C26 | C25 | 117.6° | 30.0° |
H18A | C18 | C26 | C21 | 177.5° | 29.5° |
H18A | C18 | C26 | C25 | 2.4° | 150.0° |
C22 | C21 | C26 | H21 | 180.0° | 179.7° |
C21 | C22 | N23 | N22 | 179.6° | 180.0° |
C21 | C22 | N22 | HN22 | 179.6° | 0.0° |
C21 | C22 | N22 | HN2A | 60.4° | 180.0° |
C21 | C22 | N23 | C24 | 0.0° | 0.1° |
C22 | C21 | C26 | C25 | 0.3° | 0.5° |
C26 | C21 | C22 | N23 | 0.1° | 0.2° |
C26 | C21 | C22 | N22 | 179.5° | 179.8° |
C21 | C26 | C25 | C24 | 0.3° | 0.5° |
C21 | C26 | C25 | H25 | 179.6° | 179.7° |
H21 | C21 | C22 | N23 | 179.9° | 179.9° |
H21 | C21 | C22 | N22 | 0.5° | 0.1° |
H21 | C21 | C26 | C25 | 179.7° | 179.8° |
N23 | C22 | N22 | HN22 | 0.0° | 180.0° |
N23 | C22 | N22 | HN2A | 120.0° | 0.0° |
C22 | N23 | C24 | C27 | 179.8° | 180.0° |
C22 | N23 | C24 | C25 | 0.0° | 0.1° |
C22 | N22 | HN22 | HN2A | 120.0° | 180.0° |
N22 | C22 | N23 | C24 | 179.6° | 179.9° |
N23 | C24 | C27 | C25 | 179.8° | 180.0° |
N23 | C24 | C25 | C26 | 0.2° | 0.2° |
N23 | C24 | C25 | H25 | 179.8° | 180.0° |
N23 | C24 | C27 | H27 | 0.0° | 89.9° |
N23 | C24 | C27 | H27A | 120.0° | 150.0° |
N23 | C24 | C27 | H27B | 120.0° | 30.0° |
C27 | C24 | C25 | C26 | 179.6° | 179.7° |
C27 | C24 | C25 | H25 | 0.4° | 0.1° |
C24 | C27 | H27 | H27A | 120.0° | 120.0° |
C24 | C27 | H27 | H27B | 120.0° | 120.0° |
C24 | C27 | H27A | H27B | 120.0° | 120.0° |
C24 | C25 | C26 | H25 | 180.0° | 179.8° |
C25 | C24 | C27 | H27 | 179.8° | 90.0° |
C25 | C24 | C27 | H27A | 59.8° | 30.0° |
C25 | C24 | C27 | H27B | 60.2° | 150.0° |
H27 | C27 | H27A | H27B | 120.0° | 120.0° |