XFJ
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 | 1.35Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| 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 | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.35Å | 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 | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C26 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C22 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 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 | 122.4° | 121.7° |
| N01 | C06 | C05 | 119.2° | 120.8° |
| N01 | C06 | C08 | 117.8° | 119.6° |
| N01 | C02 | N02 | 119.1° | 119.7° |
| N01 | C02 | C03 | 120.2° | 120.6° |
| N02 | C02 | C03 | 120.8° | 119.7° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.6° | 119.1° |
| C02 | C03 | H03 | 120.7° | 120.4° |
| HN02 | N02 | HN0A | 109.4° | 120.0° |
| C04 | C03 | H03 | 120.7° | 120.4° |
| C03 | C04 | C05 | 120.4° | 118.5° |
| C03 | C04 | C07 | 119.6° | 120.7° |
| C05 | C04 | C07 | 120.0° | 120.8° |
| C04 | C05 | C06 | 119.2° | 119.3° |
| C04 | C05 | H05 | 120.4° | 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 | 120.4° | 120.3° |
| C05 | C06 | C08 | 123.0° | 119.6° |
| C06 | C08 | C09 | 113.1° | 109.5° |
| C06 | C08 | H08 | 108.3° | 109.5° |
| C06 | C08 | H08A | 108.2° | 109.5° |
| H07 | C07 | H07A | 109.5° | 109.5° |
| H07 | C07 | H07B | 109.5° | 109.5° |
| H07A | C07 | H07B | 109.5° | 109.5° |
| C09 | C08 | H08 | 108.3° | 109.4° |
| C09 | C08 | H08A | 108.3° | 109.5° |
| C08 | C09 | C13 | 111.2° | 109.5° |
| C08 | C09 | H09 | 108.9° | 109.5° |
| C08 | C09 | H09A | 108.9° | 109.5° |
| H08 | C08 | H08A | 110.6° | 109.5° |
| C13 | C09 | H09 | 108.9° | 109.4° |
| C13 | C09 | H09A | 108.9° | 109.5° |
| C09 | C13 | C12 | 118.9° | 120.5° |
| C09 | C13 | C14 | 122.0° | 120.4° |
| H09 | C09 | H09A | 110.0° | 109.4° |
| C16 | N11 | C12 | 120.5° | 121.7° |
| N11 | C16 | C15 | 120.0° | 120.8° |
| N11 | C16 | H16 | 120.0° | 119.7° |
| N11 | C12 | C13 | 121.6° | 120.8° |
| N11 | C12 | H12 | 119.2° | 119.6° |
| C13 | C12 | H12 | 119.2° | 119.6° |
| C12 | C13 | C14 | 119.1° | 119.2° |
| C13 | C14 | C15 | 118.2° | 118.4° |
| C13 | C14 | H14 | 120.9° | 120.8° |
| C15 | C14 | H14 | 120.9° | 120.8° |
| C14 | C15 | C17 | 121.1° | 120.4° |
| C14 | C15 | C16 | 120.6° | 119.1° |
| C17 | C15 | C16 | 118.4° | 120.4° |
| C15 | C17 | C18 | 106.4° | 109.5° |
| C15 | C17 | H17 | 110.5° | 109.4° |
| C15 | C17 | H17A | 110.5° | 109.4° |
| C15 | C16 | H16 | 120.0° | 119.6° |
| C18 | C17 | H17 | 110.5° | 109.5° |
| C18 | C17 | H17A | 110.5° | 109.5° |
| C17 | C18 | C26 | 105.9° | 109.4° |
| C17 | C18 | H18 | 110.7° | 109.4° |
| C17 | C18 | H18A | 110.7° | 109.5° |
| H17 | C17 | H17A | 108.5° | 109.5° |
| C26 | C18 | H18 | 110.7° | 109.5° |
| C26 | C18 | H18A | 110.7° | 109.5° |
| C18 | C26 | N21 | 120.4° | 119.6° |
| C18 | C26 | C25 | 117.8° | 119.6° |
| H18 | C18 | H18A | 108.2° | 109.5° |
| C22 | N21 | C26 | 121.3° | 121.6° |
| N21 | C22 | C23 | 118.3° | 120.6° |
| N21 | C22 | N22 | 118.8° | 119.7° |
| N21 | C26 | C25 | 121.8° | 120.8° |
| C23 | C22 | N22 | 122.9° | 119.7° |
| C22 | C23 | C24 | 120.6° | 119.1° |
| C22 | C23 | H23 | 119.7° | 120.5° |
| C22 | N22 | HN22 | 109.5° | 120.0° |
| C22 | N22 | HN2A | 109.4° | 120.0° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.4° |
| C23 | C24 | C27 | 123.6° | 120.8° |
| C23 | C24 | C25 | 119.2° | 118.5° |
| C27 | C24 | C25 | 117.1° | 120.7° |
| C24 | C27 | H27 | 109.5° | 109.4° |
| C24 | C27 | H27A | 109.5° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| C24 | C25 | C26 | 118.8° | 119.4° |
| C24 | C25 | H25 | 120.6° | 120.3° |
| C26 | C25 | H25 | 120.6° | 120.3° |
| H27 | C27 | H27A | 109.4° | 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 | 0.6° | 0.0° |
| N01 | C06 | C05 | C04 | 0.5° | 0.0° |
| N01 | C06 | C05 | C08 | 179.1° | 180.0° |
| N01 | C06 | C05 | H05 | 179.5° | 180.0° |
| N01 | C06 | C08 | C09 | 143.3° | 55.0° |
| N01 | C06 | C08 | H08 | 23.3° | 65.0° |
| N01 | C06 | C08 | H08A | 96.7° | 175.0° |
| N01 | C02 | N02 | C03 | 179.1° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.0° |
| N01 | C02 | N02 | HN0A | 120.0° | 179.9° |
| N01 | C02 | C03 | C04 | 0.8° | 0.0° |
| N01 | C02 | C03 | H03 | 179.2° | 180.0° |
| C02 | N01 | C06 | C05 | 0.4° | 0.0° |
| C02 | N01 | C06 | C08 | 179.6° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 179.9° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| N02 | C02 | C03 | H03 | 0.2° | 0.0° |
| C03 | C02 | N02 | HN02 | 179.1° | 180.0° |
| C03 | C02 | N02 | HN0A | 61.0° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.9° | 0.0° |
| C02 | C03 | C04 | C07 | 179.1° | 180.0° |
| C03 | C04 | C05 | C07 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | H05 | 179.2° | 180.0° |
| C03 | C04 | C07 | H07 | 90.0° | 90.0° |
| C03 | C04 | C07 | H07A | 150.0° | 150.0° |
| C03 | C04 | C07 | H07B | 30.0° | 30.0° |
| H03 | C03 | C04 | C05 | 179.1° | 180.0° |
| H03 | C03 | C04 | C07 | 0.8° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C08 | 179.6° | 180.0° |
| C05 | C04 | C07 | H07 | 90.0° | 90.0° |
| C05 | C04 | C07 | H07A | 30.0° | 30.0° |
| C05 | C04 | C07 | H07B | 150.0° | 150.0° |
| C07 | C04 | C05 | C06 | 179.3° | 180.0° |
| C07 | C04 | C05 | H05 | 0.7° | 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 | 37.6° | 125.0° |
| C05 | C06 | C08 | H08 | 157.6° | 115.0° |
| C05 | C06 | C08 | H08A | 82.4° | 5.0° |
| H05 | C05 | C06 | C08 | 0.4° | 0.0° |
| C06 | C08 | C09 | H08 | 120.0° | 120.0° |
| C06 | C08 | C09 | H08A | 120.0° | 120.0° |
| C06 | C08 | H08 | H08A | 118.5° | 120.0° |
| C06 | C08 | C09 | C13 | 177.3° | 180.0° |
| C06 | C08 | C09 | H09 | 62.7° | 60.0° |
| C06 | C08 | C09 | H09A | 57.3° | 60.0° |
| H07 | C07 | H07A | H07B | 120.0° | 120.0° |
| C09 | C08 | H08 | H08A | 118.5° | 120.0° |
| C08 | C09 | C13 | H09 | 120.0° | 120.0° |
| C08 | C09 | C13 | H09A | 120.0° | 120.1° |
| C08 | C09 | H09 | H09A | 119.3° | 120.0° |
| C08 | C09 | C13 | C12 | 90.3° | 89.9° |
| C08 | C09 | C13 | C14 | 90.9° | 90.0° |
| H08 | C08 | C09 | C13 | 57.3° | 60.1° |
| H08 | C08 | C09 | H09 | 177.3° | 180.0° |
| H08 | C08 | C09 | H09A | 62.7° | 60.0° |
| H08A | C08 | C09 | C13 | 62.7° | 60.0° |
| H08A | C08 | C09 | H09 | 57.3° | 60.0° |
| H08A | C08 | C09 | H09A | 177.3° | 179.9° |
| C13 | C09 | H09 | H09A | 119.3° | 120.0° |
| C09 | C13 | C12 | N11 | 179.2° | 180.0° |
| C09 | C13 | C12 | C14 | 178.9° | 179.9° |
| C09 | C13 | C12 | H12 | 0.8° | 0.0° |
| C09 | C13 | C14 | C15 | 179.4° | 180.0° |
| C09 | C13 | C14 | H14 | 0.6° | 0.1° |
| H09 | C09 | C13 | C12 | 149.8° | 30.1° |
| H09 | C09 | C13 | C14 | 29.1° | 150.0° |
| H09A | C09 | C13 | C12 | 29.8° | 150.0° |
| H09A | C09 | C13 | C14 | 149.1° | 30.1° |
| C16 | N11 | C12 | C13 | 0.1° | 0.0° |
| C16 | N11 | C12 | H12 | 179.9° | 180.0° |
| N11 | C16 | C15 | C14 | 0.4° | 0.1° |
| N11 | C16 | C15 | C17 | 178.7° | 180.0° |
| N11 | C16 | C15 | H16 | 180.0° | 180.0° |
| N11 | C12 | C13 | H12 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | N11 | C16 | C15 | 0.2° | 0.0° |
| C12 | N11 | C16 | H16 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| H12 | C12 | C13 | C14 | 179.7° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C17 | 178.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C15 | C17 | C16 | 179.1° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 179.9° |
| C14 | C15 | C17 | C18 | 101.5° | 90.0° |
| C14 | C15 | C17 | H17 | 138.5° | 150.1° |
| C14 | C15 | C17 | H17A | 18.5° | 30.1° |
| H14 | C14 | C15 | C17 | 1.5° | 0.1° |
| H14 | C14 | C15 | C16 | 179.4° | 180.0° |
| C17 | C15 | C16 | H16 | 1.3° | 0.0° |
| C15 | C17 | C18 | H17 | 120.0° | 120.0° |
| C15 | C17 | C18 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17A | 121.3° | 119.9° |
| C15 | C17 | C18 | C26 | 178.4° | 180.0° |
| C15 | C17 | C18 | H18 | 58.4° | 60.0° |
| C15 | C17 | C18 | H18A | 61.6° | 60.0° |
| C16 | C15 | C17 | C18 | 79.4° | 90.0° |
| C16 | C15 | C17 | H17 | 40.6° | 30.0° |
| C16 | C15 | C17 | H17A | 160.6° | 150.0° |
| C18 | C17 | H17 | H17A | 121.2° | 120.1° |
| C17 | C18 | C26 | H18 | 120.0° | 120.0° |
| C17 | C18 | C26 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 121.5° | 120.0° |
| C17 | C18 | C26 | N21 | 64.4° | 55.0° |
| C17 | C18 | C26 | C25 | 115.3° | 125.0° |
| H17 | C17 | C18 | C26 | 61.6° | 60.0° |
| H17 | C17 | C18 | H18 | 178.4° | 180.0° |
| H17 | C17 | C18 | H18A | 58.4° | 60.0° |
| H17A | C17 | C18 | C26 | 58.4° | 60.0° |
| H17A | C17 | C18 | H18 | 61.6° | 59.9° |
| H17A | C17 | C18 | H18A | 178.4° | 179.9° |
| C26 | C18 | H18 | H18A | 121.5° | 120.0° |
| C18 | C26 | N21 | C22 | 179.9° | 180.0° |
| C18 | C26 | N21 | C25 | 179.8° | 180.0° |
| C18 | C26 | C25 | C24 | 179.8° | 179.9° |
| C18 | C26 | C25 | H25 | 0.2° | 0.1° |
| H18 | C18 | C26 | N21 | 55.6° | 175.0° |
| H18 | C18 | C26 | C25 | 124.7° | 5.1° |
| H18A | C18 | C26 | N21 | 175.6° | 65.0° |
| H18A | C18 | C26 | C25 | 4.7° | 115.0° |
| N21 | C22 | C23 | N22 | 179.9° | 180.0° |
| N21 | C22 | N22 | HN22 | 0.0° | 0.0° |
| N21 | C22 | N22 | HN2A | 120.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.1° | 0.0° |
| N21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | N21 | C26 | C25 | 0.3° | 0.1° |
| C26 | N21 | C22 | C23 | 0.1° | 0.0° |
| C26 | N21 | C22 | N22 | 179.9° | 180.0° |
| N21 | C26 | C25 | C24 | 0.4° | 0.1° |
| N21 | C26 | C25 | H25 | 179.6° | 180.0° |
| C23 | C22 | N22 | HN22 | 179.9° | 180.0° |
| C23 | C22 | N22 | HN2A | 59.9° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | N22 | HN22 | HN2A | 120.0° | 179.9° |
| N22 | C22 | C23 | C24 | 180.0° | 180.0° |
| N22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C23 | C24 | C27 | C25 | 179.9° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C23 | C24 | C27 | H27 | 90.0° | 90.0° |
| C23 | C24 | C27 | H27A | 150.1° | 150.0° |
| C23 | C24 | C27 | H27B | 30.0° | 29.9° |
| H23 | C23 | C24 | C27 | 0.1° | 0.0° |
| H23 | C23 | C24 | C25 | 180.0° | 179.9° |
| C27 | C24 | C25 | C26 | 179.7° | 180.0° |
| C27 | C24 | C25 | H25 | 0.3° | 0.1° |
| C24 | C27 | H27 | H27A | 120.0° | 120.1° |
| C24 | C27 | H27 | H27B | 120.0° | 119.9° |
| C24 | C27 | H27A | H27B | 120.0° | 120.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C25 | C24 | C27 | H27 | 90.0° | 90.1° |
| C25 | C24 | C27 | H27A | 30.0° | 29.9° |
| C25 | C24 | C27 | H27B | 150.0° | 150.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
