XFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.37Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| C1 | N5 | doub | 1.32Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| N2 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N9 | sing | 1.38Å | 1.40Å | |
| N4 | C8 | sing | 1.36Å | 1.43Å | Aromatic |
| N5 | N7 | sing | 1.29Å | 1.35Å | Aromatic |
| C6 | C19 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C10 | doub | 1.31Å | 1.37Å | Aromatic |
| C8 | C20 | doub | 1.40Å | 1.46Å | Aromatic |
| N9 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.39Å | |
| C14 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O17 | sing | 1.36Å | 1.38Å | |
| O17 | C21 | sing | 1.43Å | 1.43Å | |
| O18 | C22 | sing | 1.43Å | 1.43Å | |
| C19 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| C20 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| N9 | H25 | sing | 0.97Å | 1.00Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 119.1° | 119.0° |
| N2 | C1 | N5 | 107.4° | 106.9° |
| C1 | N2 | C6 | 121.6° | 119.2° |
| C1 | N2 | C10 | 106.3° | 106.1° |
| C3 | C1 | N5 | 133.5° | 134.1° |
| C1 | C3 | N4 | 121.0° | 119.9° |
| C1 | C3 | N9 | 112.9° | 120.1° |
| C1 | N5 | N7 | 107.6° | 109.3° |
| C6 | N2 | C10 | 132.1° | 134.7° |
| N2 | C6 | C19 | 122.7° | 120.5° |
| N2 | C6 | C8 | 115.0° | 119.8° |
| N2 | C10 | N7 | 109.8° | 107.5° |
| N2 | C10 | H26 | 125.1° | 126.2° |
| N4 | C3 | N9 | 126.1° | 120.1° |
| C3 | N4 | C8 | 119.0° | 121.4° |
| C3 | N9 | C11 | 129.3° | 120.0° |
| C3 | N9 | H25 | 115.3° | 120.0° |
| N4 | C8 | C6 | 124.1° | 120.7° |
| N4 | C8 | C20 | 118.5° | 119.9° |
| N5 | N7 | C10 | 108.9° | 110.1° |
| C19 | C6 | C8 | 122.3° | 119.8° |
| C6 | C19 | C23 | 119.1° | 120.1° |
| C6 | C19 | H30 | 120.4° | 120.0° |
| C6 | C8 | C20 | 117.4° | 119.3° |
| N7 | C10 | H26 | 125.1° | 126.3° |
| C8 | C20 | C24 | 120.8° | 120.0° |
| C8 | C20 | H31 | 119.6° | 120.0° |
| N9 | C11 | C12 | 120.4° | 120.0° |
| N9 | C11 | C13 | 116.1° | 120.0° |
| C11 | N9 | H25 | 115.4° | 120.0° |
| C12 | C11 | C13 | 122.8° | 119.9° |
| C11 | C12 | C14 | 116.4° | 120.0° |
| C11 | C12 | H27 | 121.8° | 120.0° |
| C11 | C13 | C15 | 118.4° | 120.0° |
| C11 | C13 | H28 | 120.8° | 120.0° |
| C12 | C14 | O18 | 115.7° | 120.0° |
| C12 | C14 | C16 | 122.2° | 120.0° |
| C14 | C12 | H27 | 121.8° | 120.1° |
| C13 | C15 | C16 | 120.4° | 120.0° |
| C13 | C15 | O17 | 116.7° | 120.0° |
| C15 | C13 | H28 | 120.8° | 120.0° |
| O18 | C14 | C16 | 122.1° | 120.0° |
| C14 | O18 | C22 | 119.8° | 117.0° |
| C14 | C16 | C15 | 119.5° | 120.1° |
| C14 | C16 | H29 | 120.3° | 120.0° |
| C16 | C15 | O17 | 122.9° | 120.0° |
| C15 | C16 | H29 | 120.2° | 120.0° |
| C15 | O17 | C21 | 119.6° | 117.0° |
| O17 | C21 | H32 | 109.5° | 109.5° |
| O17 | C21 | H34 | 109.4° | 109.5° |
| O17 | C21 | H33 | 109.4° | 109.5° |
| O18 | C22 | H35 | 109.5° | 109.5° |
| O18 | C22 | H36 | 109.4° | 109.5° |
| O18 | C22 | H37 | 109.5° | 109.5° |
| C19 | C23 | C24 | 119.6° | 120.4° |
| C23 | C19 | H30 | 120.4° | 119.9° |
| C19 | C23 | H38 | 120.2° | 119.8° |
| C20 | C24 | C23 | 120.9° | 120.4° |
| C24 | C20 | H31 | 119.6° | 120.0° |
| C20 | C24 | H39 | 119.6° | 119.8° |
| C24 | C23 | H38 | 120.2° | 119.8° |
| C23 | C24 | H39 | 119.5° | 119.8° |
| H32 | C21 | H34 | 109.5° | 109.5° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| H34 | C21 | H33 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H37 | 109.4° | 109.5° |
| H36 | C22 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | N5 | 179.0° | 179.8° |
| C1 | N2 | C6 | C10 | 179.9° | 179.9° |
| N2 | C1 | C3 | N4 | 2.1° | 0.1° |
| N2 | C1 | C3 | N9 | 177.7° | 180.0° |
| N2 | C1 | N5 | N7 | 0.1° | 0.0° |
| C1 | N2 | C6 | C19 | 179.1° | 180.0° |
| C1 | N2 | C6 | C8 | 0.4° | 0.0° |
| C1 | N2 | C10 | N7 | 0.1° | 0.2° |
| C1 | N2 | C10 | H26 | 179.9° | 180.0° |
| C3 | C1 | N2 | C6 | 0.9° | 0.1° |
| C3 | C1 | N2 | C10 | 179.2° | 180.0° |
| C1 | C3 | N4 | N9 | 179.7° | 179.9° |
| C1 | C3 | N4 | C8 | 2.7° | 0.1° |
| C3 | C1 | N5 | N7 | 179.0° | 179.8° |
| C1 | C3 | N9 | C11 | 171.5° | 174.5° |
| C1 | C3 | N9 | H25 | 8.5° | 5.5° |
| N5 | C1 | N2 | C6 | 179.9° | 179.8° |
| N5 | C1 | N2 | C10 | 0.0° | 0.1° |
| N5 | C1 | C3 | N4 | 179.0° | 179.7° |
| N5 | C1 | C3 | N9 | 1.3° | 0.2° |
| C1 | N5 | N7 | C10 | 0.2° | 0.2° |
| N2 | C6 | C8 | N4 | 1.1° | 0.0° |
| N2 | C6 | C19 | C8 | 178.7° | 180.0° |
| C6 | N2 | C10 | N7 | 180.0° | 179.7° |
| N2 | C6 | C8 | C20 | 179.8° | 180.0° |
| N2 | C6 | C19 | C23 | 179.8° | 180.0° |
| C6 | N2 | C10 | H26 | 0.0° | 0.1° |
| N2 | C6 | C19 | H30 | 0.2° | 0.0° |
| N2 | C10 | N7 | N5 | 0.2° | 0.2° |
| C10 | N2 | C6 | C19 | 1.0° | 0.1° |
| C10 | N2 | C6 | C8 | 179.7° | 179.9° |
| N2 | C10 | N7 | H26 | 180.0° | 179.8° |
| C3 | N4 | C8 | C6 | 2.3° | 0.0° |
| C3 | N4 | C8 | C20 | 178.6° | 179.9° |
| N4 | C3 | N9 | C11 | 8.8° | 5.6° |
| N4 | C3 | N9 | H25 | 171.2° | 174.4° |
| N9 | C3 | N4 | C8 | 177.0° | 180.0° |
| C3 | N9 | C11 | H25 | 180.0° | 180.0° |
| C3 | N9 | C11 | C12 | 152.9° | 143.0° |
| C3 | N9 | C11 | C13 | 36.5° | 37.3° |
| N4 | C8 | C6 | C19 | 179.8° | 180.0° |
| N4 | C8 | C6 | C20 | 179.1° | 180.0° |
| N4 | C8 | C20 | C24 | 180.0° | 180.0° |
| N4 | C8 | C20 | H31 | 0.0° | 0.0° |
| N5 | N7 | C10 | H26 | 179.9° | 180.0° |
| C19 | C6 | C8 | C20 | 1.1° | 0.0° |
| C6 | C19 | C23 | H30 | 180.0° | 180.0° |
| C6 | C19 | C23 | C24 | 0.9° | 0.1° |
| C6 | C19 | C23 | H38 | 179.1° | 180.0° |
| C8 | C6 | C19 | C23 | 1.1° | 0.0° |
| C6 | C8 | C20 | C24 | 0.9° | 0.0° |
| C8 | C6 | C19 | H30 | 178.9° | 180.0° |
| C6 | C8 | C20 | H31 | 179.2° | 180.0° |
| C8 | C20 | C24 | H31 | 180.0° | 180.0° |
| C8 | C20 | C24 | C23 | 0.7° | 0.0° |
| C8 | C20 | C24 | H39 | 179.3° | 180.0° |
| N9 | C11 | C12 | C13 | 170.0° | 179.6° |
| N9 | C11 | C12 | C14 | 174.7° | 179.7° |
| N9 | C11 | C13 | C15 | 174.8° | 179.7° |
| N9 | C11 | C13 | H28 | 5.1° | 0.3° |
| N9 | C11 | C12 | H27 | 5.3° | 0.4° |
| C11 | C12 | C14 | H27 | 180.0° | 180.0° |
| C12 | C11 | C13 | C15 | 4.5° | 0.0° |
| C11 | C12 | C14 | O18 | 178.0° | 180.0° |
| C11 | C12 | C14 | C16 | 3.0° | 0.0° |
| C12 | C11 | C13 | H28 | 175.5° | 180.0° |
| C12 | C11 | N9 | H25 | 27.1° | 36.9° |
| C13 | C11 | C12 | C14 | 4.7° | 0.0° |
| C11 | C13 | C15 | H28 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 2.4° | 0.1° |
| C11 | C13 | C15 | O17 | 177.4° | 180.0° |
| C13 | C11 | N9 | H25 | 143.5° | 142.7° |
| C13 | C11 | C12 | H27 | 175.3° | 180.0° |
| C12 | C14 | O18 | C16 | 179.0° | 180.0° |
| C12 | C14 | C16 | C15 | 1.2° | 0.0° |
| C12 | C14 | O18 | C22 | 0.9° | 180.0° |
| C12 | C14 | C16 | H29 | 178.8° | 180.0° |
| C13 | C15 | C16 | C14 | 0.9° | 0.0° |
| C13 | C15 | C16 | O17 | 179.8° | 179.9° |
| C13 | C15 | O17 | C21 | 16.5° | 180.0° |
| C13 | C15 | C16 | H29 | 179.2° | 180.0° |
| O18 | C14 | C16 | C15 | 179.9° | 180.0° |
| O18 | C14 | C16 | H29 | 0.1° | 0.0° |
| C14 | O18 | C22 | H35 | 180.0° | 60.0° |
| C14 | O18 | C22 | H36 | 60.0° | 180.0° |
| C14 | O18 | C22 | H37 | 60.0° | 60.0° |
| O18 | C14 | C12 | H27 | 2.0° | 0.0° |
| C14 | C16 | C15 | H29 | 180.0° | 179.9° |
| C14 | C16 | C15 | O17 | 179.0° | 180.0° |
| C16 | C14 | O18 | C22 | 179.9° | 0.0° |
| C16 | C14 | C12 | H27 | 177.0° | 180.0° |
| C16 | C15 | O17 | C21 | 163.3° | 0.1° |
| C16 | C15 | C13 | H28 | 177.6° | 180.0° |
| O17 | C15 | C13 | H28 | 2.6° | 0.0° |
| O17 | C15 | C16 | H29 | 1.0° | 0.1° |
| C15 | O17 | C21 | H32 | 180.0° | 60.0° |
| C15 | O17 | C21 | H34 | 60.0° | 60.0° |
| C15 | O17 | C21 | H33 | 60.0° | 180.0° |
| O17 | C21 | H32 | H34 | 120.0° | 120.0° |
| O17 | C21 | H32 | H33 | 120.0° | 120.0° |
| O17 | C21 | H34 | H33 | 120.0° | 120.0° |
| O18 | C22 | H35 | H36 | 120.0° | 120.0° |
| O18 | C22 | H35 | H37 | 120.0° | 120.0° |
| O18 | C22 | H36 | H37 | 120.0° | 120.0° |
| C19 | C23 | C24 | C20 | 0.7° | 0.1° |
| C19 | C23 | C24 | H38 | 180.0° | 179.9° |
| C19 | C23 | C24 | H39 | 179.3° | 179.9° |
| C20 | C24 | C23 | H39 | 180.0° | 180.0° |
| C20 | C24 | C23 | H38 | 179.3° | 180.0° |
| C24 | C23 | C19 | H30 | 179.1° | 180.0° |
| C23 | C24 | C20 | H31 | 179.3° | 180.0° |
| H30 | C19 | C23 | H38 | 0.9° | 0.1° |
| H31 | C20 | C24 | H39 | 0.7° | 0.0° |
| H32 | C21 | H34 | H33 | 120.0° | 120.0° |
| H35 | C22 | H36 | H37 | 120.0° | 120.1° |
| H38 | C23 | C24 | H39 | 0.7° | 0.0° |
