XFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.40Å | 1.36Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | C06 | sing | 1.51Å | 1.53Å | |
| C34 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | C13 | sing | 1.51Å | 1.52Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| N12 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| N17 | C11 | sing | 1.39Å | 1.35Å | |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| N40 | C35 | doub | 1.32Å | 1.33Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | sing | 1.38Å | 1.37Å | Aromatic |
| C37 | C42 | sing | 1.51Å | 1.50Å | |
| C39 | C38 | doub | 1.39Å | 1.38Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| N40 | C39 | sing | 1.32Å | 1.35Å | Aromatic |
| N41 | C39 | sing | 1.39Å | 1.36Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| N41 | HN4A | sing | 0.97Å | 1.00Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 121.7° | 119.9° |
| C06 | C01 | H01 | 119.2° | 120.0° |
| C01 | C06 | C05 | 118.8° | 120.1° |
| C01 | C06 | C08 | 121.4° | 120.0° |
| C02 | C01 | H01 | 119.2° | 120.0° |
| C01 | C02 | C03 | 118.7° | 119.8° |
| C01 | C02 | N02 | 120.1° | 120.1° |
| C03 | C02 | N02 | 121.2° | 120.1° |
| C02 | C03 | C04 | 120.4° | 119.9° |
| C02 | C03 | H03 | 119.8° | 120.0° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.4° | 120.0° |
| HN02 | N02 | HN0A | 109.5° | 120.0° |
| C04 | C03 | H03 | 119.8° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C03 | C04 | C07 | 119.7° | 120.0° |
| C05 | C04 | C07 | 120.1° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.2° |
| C04 | C05 | H05 | 119.9° | 119.9° |
| C04 | C07 | C34 | 105.3° | 109.5° |
| C04 | C07 | H07 | 110.9° | 109.4° |
| C04 | C07 | H07A | 110.9° | 109.5° |
| C06 | C05 | H05 | 119.8° | 119.9° |
| C05 | C06 | C08 | 119.8° | 120.0° |
| C06 | C08 | C09 | 114.8° | 109.5° |
| C06 | C08 | H08 | 107.7° | 109.4° |
| C06 | C08 | H08A | 107.7° | 109.5° |
| C34 | C07 | H07 | 110.9° | 109.5° |
| C34 | C07 | H07A | 110.9° | 109.5° |
| C07 | C34 | C35 | 119.3° | 109.5° |
| C07 | C34 | H34 | 106.3° | 109.5° |
| C07 | C34 | H34A | 106.3° | 109.5° |
| H07 | C07 | H07A | 108.0° | 109.5° |
| C09 | C08 | H08 | 107.7° | 109.5° |
| C09 | C08 | H08A | 107.7° | 109.4° |
| C08 | C09 | C13 | 109.1° | 109.5° |
| C08 | C09 | H09 | 109.6° | 109.5° |
| C08 | C09 | H09A | 109.6° | 109.5° |
| H08 | C08 | H08A | 111.2° | 109.5° |
| C13 | C09 | H09 | 109.6° | 109.5° |
| C13 | C09 | H09A | 109.6° | 109.5° |
| C09 | C13 | N12 | 119.7° | 119.6° |
| C09 | C13 | C14 | 120.2° | 119.6° |
| H09 | C09 | H09A | 109.3° | 109.4° |
| N12 | C11 | N17 | 119.1° | 119.7° |
| N12 | C11 | C16 | 120.4° | 120.6° |
| C11 | N12 | C13 | 120.9° | 121.6° |
| N17 | C11 | C16 | 120.5° | 119.7° |
| C11 | N17 | HN17 | 109.5° | 120.0° |
| C11 | N17 | HN1A | 109.4° | 119.9° |
| C11 | C16 | C15 | 120.0° | 119.1° |
| C11 | C16 | H16 | 120.0° | 120.5° |
| N12 | C13 | C14 | 120.2° | 120.8° |
| C13 | C14 | C15 | 119.8° | 119.4° |
| C13 | C14 | H14 | 120.1° | 120.4° |
| C15 | C14 | H14 | 120.1° | 120.3° |
| C14 | C15 | C16 | 118.7° | 118.5° |
| C14 | C15 | C18 | 120.6° | 120.8° |
| C16 | C15 | C18 | 120.8° | 120.8° |
| C15 | C16 | H16 | 120.0° | 120.4° |
| C15 | C18 | H18 | 109.5° | 109.4° |
| C15 | C18 | H18A | 109.5° | 109.5° |
| C15 | C18 | H18B | 109.5° | 109.5° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C35 | C34 | H34 | 106.3° | 109.5° |
| C35 | C34 | H34A | 106.3° | 109.5° |
| C34 | C35 | N40 | 119.0° | 119.6° |
| C34 | C35 | C36 | 122.0° | 119.6° |
| H34 | C34 | H34A | 112.4° | 109.5° |
| N40 | C35 | C36 | 119.0° | 120.9° |
| C35 | N40 | C39 | 122.3° | 121.6° |
| C35 | C36 | C37 | 119.8° | 119.3° |
| C35 | C36 | H36 | 120.1° | 120.3° |
| C37 | C36 | H36 | 120.1° | 120.4° |
| C36 | C37 | C38 | 120.1° | 118.5° |
| C36 | C37 | C42 | 120.3° | 120.7° |
| C38 | C37 | C42 | 119.5° | 120.7° |
| C37 | C38 | C39 | 118.1° | 119.1° |
| C37 | C38 | H38 | 121.0° | 120.5° |
| C37 | C42 | H42 | 109.5° | 109.5° |
| C37 | C42 | H42A | 109.4° | 109.5° |
| C37 | C42 | H42B | 109.5° | 109.5° |
| C39 | C38 | H38 | 121.0° | 120.4° |
| C38 | C39 | N40 | 120.7° | 120.6° |
| C38 | C39 | N41 | 120.5° | 119.7° |
| N40 | C39 | N41 | 118.9° | 119.7° |
| C39 | N41 | HN41 | 109.5° | 120.0° |
| C39 | N41 | HN4A | 109.5° | 120.0° |
| HN41 | N41 | HN4A | 109.5° | 120.0° |
| H42 | C42 | H42A | 109.5° | 109.5° |
| H42 | C42 | H42B | 109.4° | 109.5° |
| H42A | C42 | H42B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H01 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.9° | 0.2° |
| C06 | C01 | C02 | N02 | 179.1° | 179.7° |
| C01 | C06 | C05 | C04 | 1.3° | 0.5° |
| C01 | C06 | C05 | C08 | 179.3° | 179.6° |
| C01 | C06 | C05 | H05 | 178.7° | 179.7° |
| C01 | C06 | C08 | C09 | 60.6° | 90.0° |
| C01 | C06 | C08 | H08 | 179.4° | 150.0° |
| C01 | C06 | C08 | H08A | 59.4° | 29.9° |
| C01 | C02 | C03 | N02 | 180.0° | 179.9° |
| C01 | C02 | N02 | HN02 | 180.0° | 0.0° |
| C01 | C02 | N02 | HN0A | 60.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H03 | 179.7° | 179.9° |
| C02 | C01 | C06 | C05 | 1.3° | 0.5° |
| C02 | C01 | C06 | C08 | 179.4° | 179.9° |
| H01 | C01 | C02 | C03 | 179.1° | 179.9° |
| H01 | C01 | C02 | N02 | 0.9° | 0.0° |
| H01 | C01 | C06 | C05 | 178.7° | 179.8° |
| H01 | C01 | C06 | C08 | 0.6° | 0.3° |
| C03 | C02 | N02 | HN02 | 0.0° | 180.0° |
| C03 | C02 | N02 | HN0A | 120.0° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | C07 | 178.1° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
| N02 | C02 | C03 | C04 | 179.6° | 179.9° |
| N02 | C02 | C03 | H03 | 0.3° | 0.1° |
| C03 | C04 | C05 | C07 | 177.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.3° |
| C03 | C04 | C05 | H05 | 179.2° | 179.9° |
| C03 | C04 | C07 | C34 | 112.2° | 90.0° |
| C03 | C04 | C07 | H07 | 127.8° | 150.0° |
| C03 | C04 | C07 | H07A | 7.8° | 30.0° |
| H03 | C03 | C04 | C05 | 179.7° | 179.9° |
| H03 | C03 | C04 | C07 | 1.9° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.8° |
| C04 | C05 | C06 | C08 | 179.4° | 179.9° |
| C05 | C04 | C07 | C34 | 65.5° | 90.0° |
| C05 | C04 | C07 | H07 | 54.5° | 30.0° |
| C05 | C04 | C07 | H07A | 174.5° | 150.0° |
| C07 | C04 | C05 | C06 | 178.5° | 179.8° |
| C07 | C04 | C05 | H05 | 1.5° | 0.1° |
| C04 | C07 | C34 | H07 | 120.0° | 120.0° |
| C04 | C07 | C34 | H07A | 120.0° | 120.0° |
| C04 | C07 | H07 | H07A | 121.7° | 120.0° |
| C04 | C07 | C34 | C35 | 137.4° | 180.0° |
| C04 | C07 | C34 | H34 | 17.4° | 60.0° |
| C04 | C07 | C34 | H34A | 102.6° | 60.0° |
| C05 | C06 | C08 | C09 | 120.1° | 89.6° |
| C05 | C06 | C08 | H08 | 0.1° | 30.5° |
| C05 | C06 | C08 | H08A | 119.9° | 150.5° |
| H05 | C05 | C06 | C08 | 0.5° | 0.1° |
| C06 | C08 | C09 | H08 | 120.0° | 120.0° |
| C06 | C08 | C09 | H08A | 120.0° | 120.0° |
| C06 | C08 | H08 | H08A | 117.8° | 120.0° |
| C06 | C08 | C09 | C13 | 72.1° | 180.0° |
| C06 | C08 | C09 | H09 | 47.9° | 60.0° |
| C06 | C08 | C09 | H09A | 167.9° | 60.0° |
| C34 | C07 | H07 | H07A | 121.7° | 120.1° |
| C07 | C34 | C35 | H34 | 120.0° | 120.0° |
| C07 | C34 | C35 | H34A | 120.0° | 120.0° |
| C07 | C34 | H34 | H34A | 116.0° | 120.0° |
| C07 | C34 | C35 | N40 | 90.9° | 55.3° |
| C07 | C34 | C35 | C36 | 91.7° | 125.0° |
| H07 | C07 | C34 | C35 | 102.5° | 60.0° |
| H07 | C07 | C34 | H34 | 137.5° | 180.0° |
| H07 | C07 | C34 | H34A | 17.5° | 60.0° |
| H07A | C07 | C34 | C35 | 17.5° | 60.0° |
| H07A | C07 | C34 | H34 | 102.5° | 60.0° |
| H07A | C07 | C34 | H34A | 137.4° | 180.0° |
| C09 | C08 | H08 | H08A | 117.8° | 120.0° |
| C08 | C09 | C13 | H09 | 120.0° | 120.0° |
| C08 | C09 | C13 | H09A | 120.0° | 120.0° |
| C08 | C09 | H09 | H09A | 120.1° | 120.0° |
| C08 | C09 | C13 | N12 | 75.3° | 55.0° |
| C08 | C09 | C13 | C14 | 103.6° | 125.0° |
| H08 | C08 | C09 | C13 | 167.9° | 60.0° |
| H08 | C08 | C09 | H09 | 72.1° | 180.0° |
| H08 | C08 | C09 | H09A | 47.9° | 60.0° |
| H08A | C08 | C09 | C13 | 47.9° | 60.0° |
| H08A | C08 | C09 | H09 | 167.9° | 60.0° |
| H08A | C08 | C09 | H09A | 72.1° | 179.9° |
| C13 | C09 | H09 | H09A | 120.1° | 120.0° |
| C09 | C13 | N12 | C11 | 179.1° | 180.0° |
| C09 | C13 | N12 | C14 | 179.0° | 180.0° |
| C09 | C13 | C14 | C15 | 178.8° | 180.0° |
| C09 | C13 | C14 | H14 | 1.2° | 0.1° |
| H09 | C09 | C13 | N12 | 164.7° | 175.0° |
| H09 | C09 | C13 | C14 | 16.4° | 5.0° |
| H09A | C09 | C13 | N12 | 44.7° | 65.0° |
| H09A | C09 | C13 | C14 | 136.4° | 115.0° |
| N12 | C11 | N17 | C16 | 179.7° | 179.7° |
| C11 | N12 | C13 | C14 | 0.2° | 0.0° |
| N12 | C11 | C16 | C15 | 0.1° | 0.0° |
| N12 | C11 | C16 | H16 | 179.9° | 180.0° |
| N12 | C11 | N17 | HN17 | 0.0° | 179.7° |
| N12 | C11 | N17 | HN1A | 120.0° | 0.3° |
| N17 | C11 | N12 | C13 | 179.6° | 179.7° |
| N17 | C11 | C16 | C15 | 179.8° | 179.7° |
| N17 | C11 | C16 | H16 | 0.2° | 0.3° |
| C11 | N17 | HN17 | HN1A | 120.0° | 179.9° |
| C16 | C11 | N12 | C13 | 0.2° | 0.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | C18 | 179.6° | 179.9° |
| C16 | C11 | N17 | HN17 | 179.8° | 0.0° |
| C16 | C11 | N17 | HN1A | 60.3° | 180.0° |
| N12 | C13 | C14 | C15 | 0.2° | 0.0° |
| N12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | C18 | 179.2° | 179.9° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C14 | C15 | C18 | H18 | 89.6° | 90.1° |
| C14 | C15 | C18 | H18A | 150.4° | 150.0° |
| C14 | C15 | C18 | H18B | 30.4° | 30.0° |
| H14 | C14 | C15 | C16 | 179.6° | 179.9° |
| H14 | C14 | C15 | C18 | 0.3° | 0.0° |
| C16 | C15 | C18 | H18 | 89.6° | 90.0° |
| C16 | C15 | C18 | H18A | 30.4° | 29.9° |
| C16 | C15 | C18 | H18B | 150.4° | 150.0° |
| C18 | C15 | C16 | H16 | 0.4° | 0.1° |
| C15 | C18 | H18 | H18A | 120.0° | 120.0° |
| C15 | C18 | H18 | H18B | 120.0° | 120.1° |
| C15 | C18 | H18A | H18B | 120.0° | 120.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| C35 | C34 | H34 | H34A | 115.9° | 120.0° |
| C34 | C35 | N40 | C36 | 177.5° | 179.7° |
| C34 | C35 | C36 | C37 | 178.9° | 180.0° |
| C34 | C35 | C36 | H36 | 1.1° | 0.0° |
| C34 | C35 | N40 | C39 | 179.2° | 179.7° |
| H34 | C34 | C35 | N40 | 149.1° | 175.3° |
| H34 | C34 | C35 | C36 | 28.3° | 5.0° |
| H34A | C34 | C35 | N40 | 29.1° | 64.7° |
| H34A | C34 | C35 | C36 | 148.3° | 115.0° |
| N40 | C35 | C36 | C37 | 1.4° | 0.3° |
| N40 | C35 | C36 | H36 | 178.6° | 179.8° |
| C35 | N40 | C39 | C38 | 1.1° | 0.6° |
| C35 | N40 | C39 | N41 | 179.3° | 179.7° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.7° | 0.0° |
| C35 | C36 | C37 | C42 | 179.5° | 180.0° |
| C36 | C35 | N40 | C39 | 1.7° | 0.6° |
| C36 | C37 | C38 | C42 | 179.8° | 179.9° |
| C36 | C37 | C38 | C39 | 0.1° | 0.0° |
| C36 | C37 | C38 | H38 | 179.9° | 180.0° |
| C36 | C37 | C42 | H42 | 89.9° | 89.9° |
| C36 | C37 | C42 | H42A | 150.1° | 150.0° |
| C36 | C37 | C42 | H42B | 30.1° | 30.0° |
| H36 | C36 | C37 | C38 | 179.3° | 180.0° |
| H36 | C36 | C37 | C42 | 0.5° | 0.1° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | N40 | 0.2° | 0.3° |
| C37 | C38 | C39 | N41 | 179.9° | 179.9° |
| C38 | C37 | C42 | H42 | 89.9° | 90.0° |
| C38 | C37 | C42 | H42A | 30.1° | 30.1° |
| C38 | C37 | C42 | H42B | 150.1° | 150.0° |
| C42 | C37 | C38 | C39 | 179.9° | 180.0° |
| C42 | C37 | C38 | H38 | 0.1° | 0.1° |
| C37 | C42 | H42 | H42A | 120.0° | 120.0° |
| C37 | C42 | H42 | H42B | 120.0° | 120.0° |
| C37 | C42 | H42A | H42B | 120.0° | 120.0° |
| C38 | C39 | N40 | N41 | 179.6° | 179.8° |
| C38 | C39 | N41 | HN41 | 179.6° | 0.1° |
| C38 | C39 | N41 | HN4A | 60.4° | 180.0° |
| H38 | C38 | C39 | N40 | 179.8° | 179.8° |
| H38 | C38 | C39 | N41 | 0.1° | 0.0° |
| N40 | C39 | N41 | HN41 | 0.0° | 179.7° |
| N40 | C39 | N41 | HN4A | 120.0° | 0.3° |
| C39 | N41 | HN41 | HN4A | 120.0° | 179.9° |
| H42 | C42 | H42A | H42B | 120.0° | 120.0° |
