XFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N26 | sing | 1.39Å | 1.33Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C14 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | N20 | doub | 1.32Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | N23 | sing | 1.39Å | 1.37Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N23 | HN2A | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| N26 | HN2B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 120.6° | 121.6° |
| N1 | C6 | C5 | 121.6° | 120.6° |
| N1 | C6 | N26 | 118.7° | 119.6° |
| N1 | C2 | C3 | 120.3° | 120.9° |
| N1 | C2 | C7 | 119.2° | 119.5° |
| C3 | C2 | C7 | 120.6° | 119.6° |
| C2 | C3 | C4 | 119.7° | 119.3° |
| C2 | C3 | H3 | 120.2° | 120.4° |
| C2 | C7 | C8 | 108.7° | 109.5° |
| C2 | C7 | H7 | 109.8° | 109.5° |
| C2 | C7 | H7A | 109.8° | 109.5° |
| C4 | C3 | H3 | 120.1° | 120.3° |
| C3 | C4 | C25 | 120.6° | 120.7° |
| C3 | C4 | C5 | 119.1° | 118.5° |
| C25 | C4 | C5 | 120.3° | 120.8° |
| C4 | C25 | H25 | 109.5° | 109.5° |
| C4 | C25 | H25A | 109.5° | 109.5° |
| C4 | C25 | H25B | 109.4° | 109.5° |
| C4 | C5 | C6 | 118.8° | 119.1° |
| C4 | C5 | H5 | 120.6° | 120.5° |
| C6 | C5 | H5 | 120.6° | 120.5° |
| C5 | C6 | N26 | 119.7° | 119.7° |
| C6 | N26 | HN26 | 109.5° | 120.0° |
| C6 | N26 | HN2B | 109.5° | 120.0° |
| C8 | C7 | H7 | 109.7° | 109.5° |
| C8 | C7 | H7A | 109.7° | 109.5° |
| C7 | C8 | C9 | 107.9° | 109.5° |
| C7 | C8 | H8 | 110.0° | 109.5° |
| C7 | C8 | H8A | 110.0° | 109.5° |
| H7 | C7 | H7A | 109.2° | 109.5° |
| C9 | C8 | H8 | 110.0° | 109.5° |
| C9 | C8 | H8A | 110.0° | 109.5° |
| C8 | C9 | C14 | 121.2° | 119.6° |
| C8 | C9 | N10 | 118.3° | 119.7° |
| H8 | C8 | H8A | 108.9° | 109.5° |
| C14 | C9 | N10 | 120.5° | 120.7° |
| C9 | C14 | C13 | 119.3° | 119.2° |
| C9 | C14 | H14 | 120.4° | 120.4° |
| C9 | N10 | C11 | 121.4° | 121.8° |
| N10 | C11 | C12 | 120.0° | 120.7° |
| N10 | C11 | C15 | 117.6° | 119.7° |
| C12 | C11 | C15 | 122.4° | 119.6° |
| C11 | C12 | C13 | 119.8° | 119.2° |
| C11 | C12 | H12 | 120.1° | 120.4° |
| C11 | C15 | C16 | 111.7° | 109.4° |
| C11 | C15 | H15 | 108.7° | 109.4° |
| C11 | C15 | H15A | 108.8° | 109.5° |
| C13 | C12 | H12 | 120.1° | 120.3° |
| C12 | C13 | C14 | 119.1° | 118.4° |
| C12 | C13 | H13 | 120.4° | 120.8° |
| C14 | C13 | H13 | 120.4° | 120.8° |
| C13 | C14 | H14 | 120.4° | 120.4° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.5° |
| C15 | C16 | C17 | 109.5° | 109.4° |
| C15 | C16 | H16 | 109.4° | 109.4° |
| C15 | C16 | H16A | 109.4° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| C17 | C16 | H16 | 109.4° | 109.5° |
| C17 | C16 | H16A | 109.4° | 109.5° |
| C16 | C17 | C18 | 118.6° | 120.7° |
| C16 | C17 | C22 | 121.0° | 120.8° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| C18 | C17 | C22 | 120.4° | 118.5° |
| C17 | C18 | C19 | 119.2° | 119.3° |
| C17 | C18 | H18 | 120.4° | 120.3° |
| C17 | C22 | C21 | 119.1° | 119.1° |
| C17 | C22 | H22 | 120.5° | 120.5° |
| C19 | C18 | H18 | 120.4° | 120.4° |
| C18 | C19 | C24 | 118.7° | 119.6° |
| C18 | C19 | N20 | 120.0° | 120.9° |
| C24 | C19 | N20 | 121.3° | 119.6° |
| C19 | C24 | H24 | 109.5° | 109.5° |
| C19 | C24 | H24A | 109.5° | 109.4° |
| C19 | C24 | H24B | 109.5° | 109.4° |
| C19 | N20 | C21 | 122.0° | 121.6° |
| N20 | C21 | C22 | 119.3° | 120.6° |
| N20 | C21 | N23 | 121.3° | 119.7° |
| C22 | C21 | N23 | 119.5° | 119.7° |
| C21 | C22 | H22 | 120.4° | 120.4° |
| C21 | N23 | HN23 | 109.5° | 120.0° |
| C21 | N23 | HN2A | 109.5° | 120.0° |
| HN23 | N23 | HN2A | 109.5° | 120.0° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| HN26 | N26 | HN2B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| C6 | N1 | C2 | C7 | 179.7° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | N26 | 179.5° | 179.9° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| N1 | C6 | N26 | HN26 | 0.0° | 180.0° |
| N1 | C6 | N26 | HN2B | 120.0° | 0.1° |
| N1 | C2 | C3 | C7 | 179.6° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | N26 | 179.7° | 180.0° |
| N1 | C2 | C7 | C8 | 79.5° | 55.0° |
| N1 | C2 | C7 | H7 | 160.5° | 65.0° |
| N1 | C2 | C7 | H7A | 40.5° | 175.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C25 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C8 | 101.0° | 125.0° |
| C3 | C2 | C7 | H7 | 19.0° | 115.0° |
| C3 | C2 | C7 | H7A | 139.1° | 5.0° |
| C7 | C2 | C3 | C4 | 179.5° | 179.9° |
| C7 | C2 | C3 | H3 | 0.5° | 0.0° |
| C2 | C7 | C8 | H7 | 120.0° | 120.0° |
| C2 | C7 | C8 | H7A | 120.0° | 120.0° |
| C2 | C7 | H7 | H7A | 120.3° | 120.0° |
| C2 | C7 | C8 | C9 | 89.7° | 180.0° |
| C2 | C7 | C8 | H8 | 150.3° | 60.0° |
| C2 | C7 | C8 | H8A | 30.3° | 60.0° |
| C3 | C4 | C25 | C5 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C25 | H25 | 89.7° | 90.0° |
| C3 | C4 | C25 | H25A | 150.3° | 150.0° |
| C3 | C4 | C25 | H25B | 30.3° | 30.0° |
| H3 | C3 | C4 | C25 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C25 | C4 | C5 | C6 | 179.4° | 180.0° |
| C25 | C4 | C5 | H5 | 0.6° | 0.0° |
| C4 | C25 | H25 | H25A | 120.0° | 120.0° |
| C4 | C25 | H25 | H25B | 120.0° | 120.0° |
| C4 | C25 | H25A | H25B | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N26 | 179.7° | 179.9° |
| C5 | C4 | C25 | H25 | 89.7° | 90.0° |
| C5 | C4 | C25 | H25A | 30.3° | 29.9° |
| C5 | C4 | C25 | H25B | 150.3° | 150.0° |
| C5 | C6 | N26 | HN26 | 179.5° | 0.1° |
| C5 | C6 | N26 | HN2B | 59.5° | 180.0° |
| H5 | C5 | C6 | N26 | 0.3° | 0.1° |
| C6 | N26 | HN26 | HN2B | 120.0° | 180.0° |
| C8 | C7 | H7 | H7A | 120.3° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 120.6° | 120.0° |
| C7 | C8 | C9 | C14 | 89.0° | 124.7° |
| C7 | C8 | C9 | N10 | 91.3° | 55.0° |
| H7 | C7 | C8 | C9 | 30.3° | 60.0° |
| H7 | C7 | C8 | H8 | 89.7° | 180.0° |
| H7 | C7 | C8 | H8A | 150.3° | 60.0° |
| H7A | C7 | C8 | C9 | 150.3° | 60.0° |
| H7A | C7 | C8 | H8 | 30.3° | 60.0° |
| H7A | C7 | C8 | H8A | 89.7° | 180.0° |
| C9 | C8 | H8 | H8A | 120.6° | 120.0° |
| C8 | C9 | C14 | N10 | 179.7° | 179.7° |
| C8 | C9 | N10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C14 | C13 | 179.9° | 179.8° |
| C8 | C9 | C14 | H14 | 0.1° | 0.2° |
| H8 | C8 | C9 | C14 | 151.0° | 4.7° |
| H8 | C8 | C9 | N10 | 28.7° | 175.0° |
| H8A | C8 | C9 | C14 | 31.0° | 115.3° |
| H8A | C8 | C9 | N10 | 148.7° | 65.0° |
| C14 | C9 | N10 | C11 | 0.1° | 0.3° |
| C9 | C14 | C13 | C12 | 0.2° | 0.4° |
| C9 | C14 | C13 | H14 | 180.0° | 179.6° |
| C9 | C14 | C13 | H13 | 179.8° | 179.7° |
| C9 | N10 | C11 | C12 | 0.3° | 0.0° |
| C9 | N10 | C11 | C15 | 179.6° | 180.0° |
| N10 | C9 | C14 | C13 | 0.2° | 0.5° |
| N10 | C9 | C14 | H14 | 179.8° | 179.9° |
| N10 | C11 | C12 | C15 | 179.3° | 180.0° |
| N10 | C11 | C12 | C13 | 0.3° | 0.0° |
| N10 | C11 | C12 | H12 | 179.7° | 180.0° |
| N10 | C11 | C15 | C16 | 158.4° | 55.0° |
| N10 | C11 | C15 | H15 | 81.6° | 65.0° |
| N10 | C11 | C15 | H15A | 38.4° | 175.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C15 | C16 | 22.3° | 125.0° |
| C12 | C11 | C15 | H15 | 97.7° | 115.1° |
| C12 | C11 | C15 | H15A | 142.3° | 5.0° |
| C15 | C11 | C12 | C13 | 179.6° | 180.0° |
| C15 | C11 | C12 | H12 | 0.4° | 0.0° |
| C11 | C15 | C16 | H15 | 120.0° | 119.9° |
| C11 | C15 | C16 | H15A | 120.0° | 120.0° |
| C11 | C15 | H15 | H15A | 119.1° | 120.0° |
| C11 | C15 | C16 | C17 | 141.5° | 180.0° |
| C11 | C15 | C16 | H16 | 21.5° | 60.0° |
| C11 | C15 | C16 | H16A | 98.5° | 60.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.8° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
| C16 | C15 | H15 | H15A | 119.0° | 120.1° |
| C15 | C16 | C17 | H16 | 120.0° | 119.9° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 128.2° | 89.7° |
| C15 | C16 | C17 | C22 | 52.5° | 90.0° |
| H15 | C15 | C16 | C17 | 98.5° | 60.1° |
| H15 | C15 | C16 | H16 | 141.5° | 179.9° |
| H15 | C15 | C16 | H16A | 21.5° | 60.0° |
| H15A | C15 | C16 | C17 | 21.4° | 60.0° |
| H15A | C15 | C16 | H16 | 98.6° | 60.0° |
| H15A | C15 | C16 | H16A | 141.4° | 180.0° |
| C17 | C16 | H16 | H16A | 120.0° | 120.1° |
| C16 | C17 | C18 | C22 | 179.3° | 179.8° |
| C16 | C17 | C18 | C19 | 179.1° | 180.0° |
| C16 | C17 | C18 | H18 | 0.9° | 0.0° |
| C16 | C17 | C22 | C21 | 179.7° | 179.8° |
| C16 | C17 | C22 | H22 | 0.3° | 0.0° |
| H16 | C16 | C17 | C18 | 111.8° | 150.3° |
| H16 | C16 | C17 | C22 | 67.5° | 29.9° |
| H16A | C16 | C17 | C18 | 8.2° | 30.3° |
| H16A | C16 | C17 | C22 | 172.5° | 150.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C24 | 179.7° | 180.0° |
| C17 | C18 | C19 | N20 | 0.6° | 0.0° |
| C18 | C17 | C22 | C21 | 0.5° | 0.5° |
| C18 | C17 | C22 | H22 | 179.5° | 179.7° |
| C22 | C17 | C18 | C19 | 0.1° | 0.3° |
| C22 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | C22 | C21 | N20 | 0.7° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C17 | C22 | C21 | N23 | 179.1° | 179.7° |
| C18 | C19 | C24 | N20 | 179.7° | 180.0° |
| C18 | C19 | N20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C24 | H24 | 179.7° | 90.0° |
| C18 | C19 | C24 | H24A | 60.3° | 150.1° |
| C18 | C19 | C24 | H24B | 59.7° | 30.0° |
| H18 | C18 | C19 | C24 | 0.3° | 0.1° |
| H18 | C18 | C19 | N20 | 179.5° | 180.0° |
| C24 | C19 | N20 | C21 | 179.9° | 180.0° |
| C19 | C24 | H24 | H24A | 120.0° | 119.9° |
| C19 | C24 | H24 | H24B | 120.0° | 120.0° |
| C19 | C24 | H24A | H24B | 120.0° | 120.0° |
| C19 | N20 | C21 | C22 | 0.3° | 0.3° |
| C19 | N20 | C21 | N23 | 179.4° | 179.9° |
| N20 | C19 | C24 | H24 | 0.0° | 90.0° |
| N20 | C19 | C24 | H24A | 120.0° | 30.0° |
| N20 | C19 | C24 | H24B | 120.0° | 150.0° |
| N20 | C21 | C22 | N23 | 179.7° | 179.8° |
| N20 | C21 | C22 | H22 | 179.3° | 179.7° |
| N20 | C21 | N23 | HN23 | 0.0° | 0.0° |
| N20 | C21 | N23 | HN2A | 120.0° | 180.0° |
| C22 | C21 | N23 | HN23 | 179.7° | 179.8° |
| C22 | C21 | N23 | HN2A | 59.7° | 0.2° |
| N23 | C21 | C22 | H22 | 1.0° | 0.1° |
| C21 | N23 | HN23 | HN2A | 120.0° | 180.0° |
| H24 | C24 | H24A | H24B | 119.9° | 120.1° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
