XFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.32Å | 1.37Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | C04 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| 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 | 1.55Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | C13 | sing | 1.51Å | 1.53Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C26 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N23 | C22 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| C24 | N23 | sing | 1.32Å | 1.36Å | Aromatic |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | 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) |
| C02 | N01 | C06 | 121.2° | 121.6° |
| N01 | C02 | C03 | 121.1° | 120.6° |
| N01 | C02 | N02 | 119.7° | 119.6° |
| N01 | C06 | C05 | 118.7° | 120.9° |
| N01 | C06 | C08 | 121.2° | 119.6° |
| C03 | C02 | N02 | 119.1° | 119.8° |
| C02 | C03 | C04 | 118.6° | 119.1° |
| C02 | C03 | H03 | 120.7° | 120.4° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.4° | 119.9° |
| HN02 | N02 | HN0A | 109.5° | 120.0° |
| C04 | C03 | H03 | 120.7° | 120.5° |
| C03 | C04 | C07 | 120.9° | 120.7° |
| C03 | C04 | C05 | 119.6° | 118.5° |
| C07 | C04 | C05 | 119.4° | 120.7° |
| C04 | C07 | H07 | 109.5° | 109.5° |
| C04 | C07 | H07A | 109.5° | 109.5° |
| C04 | C07 | H07B | 109.5° | 109.5° |
| C04 | C05 | C06 | 120.7° | 119.3° |
| C04 | C05 | H05 | 119.6° | 120.3° |
| C06 | C05 | H05 | 119.6° | 120.4° |
| C05 | C06 | C08 | 120.1° | 119.5° |
| C06 | C08 | C09 | 109.2° | 109.4° |
| C06 | C08 | H08 | 109.6° | 109.5° |
| C06 | C08 | H08A | 109.6° | 109.5° |
| H07 | C07 | H07A | 109.5° | 109.5° |
| H07 | C07 | H07B | 109.5° | 109.5° |
| H07A | C07 | H07B | 109.5° | 109.4° |
| C09 | C08 | H08 | 109.6° | 109.4° |
| C09 | C08 | H08A | 109.6° | 109.5° |
| C08 | C09 | C13 | 113.8° | 109.5° |
| C08 | C09 | H09 | 108.0° | 109.5° |
| C08 | C09 | H09A | 108.0° | 109.5° |
| H08 | C08 | H08A | 109.4° | 109.5° |
| C13 | C09 | H09 | 108.0° | 109.5° |
| C13 | C09 | H09A | 108.0° | 109.5° |
| C09 | C13 | C12 | 116.9° | 120.0° |
| C09 | C13 | C14 | 124.6° | 120.0° |
| H09 | C09 | H09A | 110.9° | 109.4° |
| C12 | C11 | C16 | 118.6° | 120.0° |
| C12 | C11 | H11 | 120.7° | 120.0° |
| C11 | C12 | C13 | 122.5° | 120.0° |
| C11 | C12 | H12 | 118.8° | 120.0° |
| C16 | C11 | H11 | 120.7° | 120.0° |
| C11 | C16 | C15 | 121.0° | 120.1° |
| C11 | C16 | H16 | 119.5° | 120.0° |
| C13 | C12 | H12 | 118.7° | 120.0° |
| C12 | C13 | C14 | 118.5° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C17 | 124.9° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C17 | C15 | C16 | 115.1° | 120.1° |
| C15 | C17 | C18 | 108.4° | 109.4° |
| C15 | C17 | H17 | 109.8° | 109.4° |
| C15 | C17 | H17A | 109.8° | 109.5° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C18 | C17 | H17 | 109.8° | 109.5° |
| C18 | C17 | H17A | 109.8° | 109.5° |
| C17 | C18 | C26 | 116.4° | 109.4° |
| C17 | C18 | H18 | 107.2° | 109.5° |
| C17 | C18 | H18A | 107.2° | 109.5° |
| H17 | C17 | H17A | 109.1° | 109.5° |
| C26 | C18 | H18 | 107.2° | 109.5° |
| C26 | C18 | H18A | 107.2° | 109.5° |
| C18 | C26 | C21 | 120.0° | 120.8° |
| C18 | C26 | C25 | 121.7° | 120.7° |
| H18 | C18 | H18A | 111.6° | 109.5° |
| C26 | C21 | C22 | 119.2° | 119.1° |
| C26 | C21 | H21 | 120.4° | 120.4° |
| C21 | C26 | C25 | 118.3° | 118.5° |
| C22 | C21 | H21 | 120.4° | 120.5° |
| C21 | C22 | N23 | 121.0° | 120.6° |
| C21 | C22 | N22 | 121.2° | 119.7° |
| N23 | C22 | N22 | 117.8° | 119.7° |
| C22 | N23 | C24 | 121.0° | 121.6° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN2A | 109.5° | 120.0° |
| HN22 | N22 | HN2A | 109.4° | 120.0° |
| N23 | C24 | C27 | 119.5° | 119.6° |
| N23 | C24 | C25 | 119.6° | 120.9° |
| C27 | C24 | C25 | 120.9° | 119.6° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.4° |
| C24 | C25 | C26 | 120.8° | 119.3° |
| C24 | C25 | H25 | 119.6° | 120.3° |
| C26 | C25 | H25 | 119.6° | 120.4° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N02 | 179.9° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
| N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
| N01 | C02 | C03 | C04 | 0.6° | 0.0° |
| N01 | C02 | C03 | H03 | 179.4° | 179.9° |
| C02 | N01 | C06 | C05 | 1.2° | 0.1° |
| C02 | N01 | C06 | C08 | 177.7° | 180.0° |
| C06 | N01 | C02 | C03 | 0.4° | 0.0° |
| C06 | N01 | C02 | N02 | 179.5° | 179.9° |
| N01 | C06 | C05 | C04 | 1.0° | 0.1° |
| N01 | C06 | C05 | C08 | 178.9° | 179.9° |
| N01 | C06 | C05 | H05 | 179.0° | 180.0° |
| N01 | C06 | C08 | C09 | 117.3° | 55.0° |
| N01 | C06 | C08 | H08 | 122.7° | 64.9° |
| N01 | C06 | C08 | H08A | 2.7° | 175.0° |
| C03 | C02 | N02 | HN02 | 179.9° | 180.0° |
| C03 | C02 | N02 | HN0A | 60.1° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
| N02 | C02 | C03 | C04 | 179.5° | 180.0° |
| N02 | C02 | C03 | H03 | 0.5° | 0.1° |
| C03 | C04 | C07 | C05 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H05 | 179.9° | 179.9° |
| C03 | C04 | C07 | H07 | 90.1° | 90.0° |
| C03 | C04 | C07 | H07A | 149.9° | 150.0° |
| C03 | C04 | C07 | H07B | 29.9° | 30.1° |
| H03 | C03 | C04 | C07 | 0.6° | 0.1° |
| H03 | C03 | C04 | C05 | 179.3° | 179.9° |
| C07 | C04 | C05 | C06 | 179.8° | 180.0° |
| C07 | C04 | C05 | H05 | 0.2° | 0.1° |
| C04 | C07 | H07 | H07A | 120.0° | 120.0° |
| C04 | C07 | H07 | H07B | 120.0° | 120.0° |
| C04 | C07 | H07A | H07B | 120.0° | 120.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 177.9° | 180.0° |
| C05 | C04 | C07 | H07 | 90.1° | 90.0° |
| C05 | C04 | C07 | H07A | 29.9° | 30.0° |
| C05 | C04 | C07 | H07B | 149.9° | 149.9° |
| C05 | C06 | C08 | C09 | 61.5° | 125.1° |
| C05 | C06 | C08 | H08 | 58.4° | 115.0° |
| C05 | C06 | C08 | H08A | 178.5° | 5.1° |
| H05 | C05 | C06 | C08 | 2.1° | 0.1° |
| C06 | C08 | C09 | H08 | 120.0° | 120.0° |
| C06 | C08 | C09 | H08A | 120.0° | 120.0° |
| C06 | C08 | H08 | H08A | 120.1° | 120.0° |
| C06 | C08 | C09 | C13 | 155.8° | 180.0° |
| C06 | C08 | C09 | H09 | 84.2° | 60.0° |
| C06 | C08 | C09 | H09A | 35.8° | 60.0° |
| H07 | C07 | H07A | H07B | 120.0° | 120.0° |
| C09 | C08 | H08 | H08A | 120.1° | 120.0° |
| C08 | C09 | C13 | H09 | 120.0° | 120.0° |
| C08 | C09 | C13 | H09A | 120.0° | 120.0° |
| C08 | C09 | H09 | H09A | 118.2° | 120.0° |
| C08 | C09 | C13 | C12 | 30.5° | 90.0° |
| C08 | C09 | C13 | C14 | 149.2° | 90.0° |
| H08 | C08 | C09 | C13 | 35.8° | 60.0° |
| H08 | C08 | C09 | H09 | 155.8° | 180.0° |
| H08 | C08 | C09 | H09A | 84.2° | 60.0° |
| H08A | C08 | C09 | C13 | 84.3° | 60.0° |
| H08A | C08 | C09 | H09 | 35.7° | 60.0° |
| H08A | C08 | C09 | H09A | 155.8° | 180.0° |
| C13 | C09 | H09 | H09A | 118.2° | 120.0° |
| C09 | C13 | C12 | C11 | 179.2° | 179.9° |
| C09 | C13 | C12 | C14 | 179.7° | 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 | 89.5° | 30.0° |
| H09 | C09 | C13 | C14 | 90.8° | 149.9° |
| H09A | C09 | C13 | C12 | 150.5° | 150.0° |
| H09A | C09 | C13 | C14 | 29.2° | 30.0° |
| C12 | C11 | C16 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C12 | C11 | C16 | H16 | 179.9° | 179.7° |
| C16 | C11 | C12 | C13 | 0.3° | 0.2° |
| C16 | C11 | C12 | H12 | 179.7° | 179.9° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | C17 | 179.4° | 179.9° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| H11 | C11 | C12 | C13 | 179.7° | 179.7° |
| H11 | C11 | C12 | H12 | 0.3° | 0.2° |
| H11 | C11 | C16 | C15 | 179.9° | 179.7° |
| H11 | C11 | C16 | H16 | 0.0° | 0.2° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| H12 | C12 | C13 | C14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C15 | C17 | C16 | 179.5° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.6° |
| C14 | C15 | C17 | C18 | 138.1° | 90.0° |
| C14 | C15 | C17 | H17 | 18.1° | 150.0° |
| C14 | C15 | C17 | H17A | 101.9° | 30.0° |
| H14 | C14 | C15 | C17 | 0.3° | 0.0° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| C17 | C15 | C16 | H16 | 0.6° | 0.4° |
| C15 | C17 | C18 | H17 | 120.0° | 119.9° |
| C15 | C17 | C18 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17A | 120.4° | 120.0° |
| C15 | C17 | C18 | C26 | 135.8° | 180.0° |
| C15 | C17 | C18 | H18 | 15.7° | 60.0° |
| C15 | C17 | C18 | H18A | 104.3° | 60.0° |
| C16 | C15 | C17 | C18 | 41.4° | 90.0° |
| C16 | C15 | C17 | H17 | 161.4° | 30.0° |
| C16 | C15 | C17 | H17A | 78.6° | 150.0° |
| C18 | C17 | H17 | H17A | 120.4° | 120.0° |
| C17 | C18 | C26 | H18 | 120.0° | 120.0° |
| C17 | C18 | C26 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 117.1° | 120.0° |
| C17 | C18 | C26 | C21 | 158.4° | 90.5° |
| C17 | C18 | C26 | C25 | 22.3° | 90.0° |
| H17 | C17 | C18 | C26 | 104.3° | 60.0° |
| H17 | C17 | C18 | H18 | 135.7° | 180.0° |
| H17 | C17 | C18 | H18A | 15.7° | 59.9° |
| H17A | C17 | C18 | C26 | 15.7° | 60.0° |
| H17A | C17 | C18 | H18 | 104.3° | 60.0° |
| H17A | C17 | C18 | H18A | 135.7° | 180.0° |
| C26 | C18 | H18 | H18A | 117.1° | 120.0° |
| C18 | C26 | C21 | C25 | 179.3° | 179.5° |
| C18 | C26 | C21 | C22 | 179.7° | 180.0° |
| C18 | C26 | C21 | H21 | 0.3° | 0.3° |
| C18 | C26 | C25 | C24 | 179.3° | 180.0° |
| C18 | C26 | C25 | H25 | 0.7° | 0.3° |
| H18 | C18 | C26 | C21 | 38.4° | 149.5° |
| H18 | C18 | C26 | C25 | 142.3° | 30.0° |
| H18A | C18 | C26 | C21 | 81.6° | 29.5° |
| H18A | C18 | C26 | C25 | 97.7° | 150.0° |
| C26 | C21 | C22 | H21 | 180.0° | 179.7° |
| C26 | C21 | C22 | N23 | 0.6° | 0.2° |
| C26 | C21 | C22 | N22 | 179.9° | 179.7° |
| C21 | C26 | C25 | C24 | 0.1° | 0.5° |
| C21 | C26 | C25 | H25 | 179.9° | 179.7° |
| C21 | C22 | N23 | N22 | 179.5° | 179.9° |
| C21 | C22 | N22 | HN22 | 179.5° | 0.0° |
| C21 | C22 | N22 | HN2A | 60.5° | 180.0° |
| C21 | C22 | N23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C26 | C25 | 0.4° | 0.5° |
| H21 | C21 | C22 | N23 | 179.4° | 179.9° |
| H21 | C21 | C22 | N22 | 0.1° | 0.0° |
| H21 | C21 | C26 | C25 | 179.7° | 179.8° |
| N23 | C22 | N22 | HN22 | 0.0° | 179.9° |
| N23 | C22 | N22 | HN2A | 120.0° | 0.0° |
| C22 | N23 | C24 | C27 | 180.0° | 180.0° |
| C22 | N23 | C24 | C25 | 0.0° | 0.1° |
| C22 | N22 | HN22 | HN2A | 120.0° | 179.9° |
| N22 | C22 | N23 | C24 | 179.9° | 180.0° |
| N23 | C24 | C27 | C25 | 180.0° | 179.9° |
| N23 | C24 | C25 | C26 | 0.3° | 0.2° |
| N23 | C24 | C25 | H25 | 179.7° | 180.0° |
| N23 | C24 | C27 | H27 | 0.0° | 89.9° |
| N23 | C24 | C27 | H27A | 120.0° | 150.0° |
| N23 | C24 | C27 | H27B | 120.0° | 30.1° |
| C27 | C24 | C25 | C26 | 179.7° | 179.7° |
| C27 | C24 | C25 | H25 | 0.3° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 120.0° |
| C24 | C27 | H27 | H27B | 120.0° | 119.9° |
| C24 | C27 | H27A | H27B | 120.0° | 119.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C24 | C27 | H27 | 180.0° | 90.0° |
| C25 | C24 | C27 | H27A | 60.0° | 30.0° |
| C25 | C24 | C27 | H27B | 60.0° | 150.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
