Y4Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N13 | sing | 1.47Å | 1.48Å | |
| C12 | C14 | sing | 1.54Å | 1.50Å | |
| N13 | C14 | sing | 1.45Å | 1.46Å | |
| N13 | C22 | sing | 1.35Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | O25 | sing | 1.36Å | 1.42Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C22 | N24 | sing | 1.35Å | 1.41Å | |
| O25 | C26 | sing | 1.43Å | 1.39Å | |
| C26 | F27 | sing | 1.40Å | 1.35Å | |
| C26 | F28 | sing | 1.40Å | 1.35Å | |
| C26 | F29 | sing | 1.40Å | 1.31Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C18 | H45 | sing | 1.08Å | 1.08Å | |
| C19 | H46 | sing | 1.08Å | 1.08Å | |
| C21 | H47 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| N24 | H48 | sing | 0.97Å | 1.00Å | |
| N24 | H49 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 108.5° | 110.0° |
| C2 | N1 | C15 | 127.4° | 125.0° |
| N1 | C2 | C3 | 107.6° | 107.1° |
| N1 | C2 | C7 | 130.3° | 133.5° |
| C8 | N1 | C15 | 123.9° | 125.0° |
| N1 | C8 | C9 | 109.5° | 110.0° |
| N1 | C8 | C11 | 121.8° | 125.8° |
| N1 | C15 | C16 | 114.6° | 109.4° |
| N1 | C15 | H42 | 108.2° | 109.5° |
| N1 | C15 | H43 | 108.2° | 109.5° |
| C3 | C2 | C7 | 122.1° | 119.4° |
| C2 | C3 | C9 | 107.5° | 106.2° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C7 | C6 | 116.1° | 119.7° |
| C2 | C7 | H33 | 121.9° | 120.1° |
| C9 | C3 | C4 | 132.4° | 133.9° |
| C3 | C9 | C8 | 106.8° | 106.7° |
| C3 | C9 | C10 | 123.8° | 125.1° |
| C3 | C4 | C5 | 116.6° | 119.7° |
| C3 | C4 | H30 | 121.7° | 120.1° |
| C4 | C5 | C6 | 123.1° | 120.5° |
| C5 | C4 | H30 | 121.7° | 120.2° |
| C4 | C5 | H31 | 118.4° | 119.7° |
| C5 | C6 | C7 | 121.9° | 120.7° |
| C6 | C5 | H31 | 118.4° | 119.7° |
| C5 | C6 | H32 | 119.1° | 119.7° |
| C7 | C6 | H32 | 119.1° | 119.7° |
| C6 | C7 | H33 | 121.9° | 120.1° |
| C9 | C8 | C11 | 128.7° | 124.2° |
| C8 | C9 | C10 | 129.1° | 128.1° |
| C8 | C11 | N13 | 113.0° | 108.7° |
| C8 | C11 | H37 | 108.6° | 109.6° |
| C8 | C11 | H36 | 108.6° | 109.7° |
| C9 | C10 | C12 | 117.0° | 110.7° |
| C9 | C10 | H34 | 107.5° | 109.2° |
| C9 | C10 | H35 | 107.5° | 109.2° |
| C10 | C12 | C14 | 112.6° | 109.5° |
| C12 | C10 | H34 | 107.6° | 109.2° |
| C12 | C10 | H35 | 107.6° | 109.2° |
| C10 | C12 | H38 | 108.7° | 109.4° |
| C10 | C12 | H39 | 108.7° | 109.4° |
| C11 | N13 | C14 | 120.8° | 119.1° |
| C11 | N13 | C22 | 116.9° | 120.4° |
| N13 | C11 | H37 | 108.6° | 109.6° |
| N13 | C11 | H36 | 108.6° | 109.6° |
| C12 | C14 | N13 | 112.3° | 109.4° |
| C14 | C12 | H38 | 108.7° | 109.5° |
| C14 | C12 | H39 | 108.7° | 109.5° |
| C12 | C14 | H41 | 108.7° | 109.5° |
| C12 | C14 | H40 | 108.8° | 109.5° |
| C14 | N13 | C22 | 121.7° | 120.5° |
| N13 | C14 | H41 | 108.8° | 109.5° |
| N13 | C14 | H40 | 108.8° | 109.5° |
| N13 | C22 | O23 | 121.8° | 120.0° |
| N13 | C22 | N24 | 117.2° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | C21 | 118.6° | 119.9° |
| C16 | C15 | H42 | 108.1° | 109.5° |
| C16 | C15 | H43 | 108.2° | 109.4° |
| C17 | C16 | C21 | 121.6° | 120.1° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C16 | C17 | H44 | 120.4° | 120.0° |
| C16 | C21 | C20 | 118.5° | 119.9° |
| C16 | C21 | H47 | 120.8° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H44 | 120.4° | 119.9° |
| C17 | C18 | H45 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.2° | 119.9° |
| C19 | C18 | H45 | 120.0° | 120.0° |
| C18 | C19 | H46 | 120.4° | 120.0° |
| C19 | C20 | C21 | 121.5° | 119.9° |
| C19 | C20 | O25 | 125.9° | 120.0° |
| C20 | C19 | H46 | 120.4° | 120.0° |
| C21 | C20 | O25 | 112.6° | 120.1° |
| C20 | C21 | H47 | 120.7° | 120.0° |
| C20 | O25 | C26 | 119.8° | 117.0° |
| O23 | C22 | N24 | 121.0° | 120.0° |
| C22 | N24 | H48 | 120.0° | 120.0° |
| C22 | N24 | H49 | 120.0° | 120.0° |
| O25 | C26 | F27 | 113.1° | 109.5° |
| O25 | C26 | F28 | 111.3° | 109.4° |
| O25 | C26 | F29 | 111.5° | 109.5° |
| F27 | C26 | F28 | 109.3° | 109.5° |
| F27 | C26 | F29 | 104.8° | 109.5° |
| F28 | C26 | F29 | 106.4° | 109.5° |
| H34 | C10 | H35 | 109.5° | 109.3° |
| H37 | C11 | H36 | 109.5° | 109.6° |
| H42 | C15 | H43 | 109.5° | 109.5° |
| H38 | C12 | H39 | 109.5° | 109.4° |
| H41 | C14 | H40 | 109.5° | 109.5° |
| H48 | N24 | H49 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C15 | 175.8° | 179.9° |
| N1 | C2 | C3 | C7 | 179.7° | 180.0° |
| N1 | C2 | C3 | C9 | 0.9° | 0.3° |
| N1 | C2 | C3 | C4 | 178.2° | 179.9° |
| N1 | C2 | C7 | C6 | 179.2° | 180.0° |
| C2 | N1 | C8 | C9 | 0.3° | 1.2° |
| C2 | N1 | C8 | C11 | 179.0° | 176.9° |
| C2 | N1 | C15 | C16 | 91.8° | 90.0° |
| C2 | N1 | C15 | H42 | 147.5° | 29.9° |
| C2 | N1 | C15 | H43 | 29.0° | 150.0° |
| N1 | C2 | C7 | H33 | 0.8° | 0.0° |
| C8 | N1 | C2 | C3 | 0.8° | 0.5° |
| C8 | N1 | C2 | C7 | 179.6° | 179.5° |
| N1 | C8 | C9 | C3 | 0.3° | 1.4° |
| N1 | C8 | C9 | C11 | 178.6° | 178.1° |
| N1 | C8 | C9 | C10 | 175.4° | 176.8° |
| N1 | C8 | C11 | N13 | 145.8° | 136.9° |
| C8 | N1 | C15 | C16 | 93.3° | 90.0° |
| N1 | C8 | C11 | H37 | 25.3° | 17.1° |
| N1 | C8 | C11 | H36 | 93.6° | 103.2° |
| C8 | N1 | C15 | H42 | 27.5° | 150.0° |
| C8 | N1 | C15 | H43 | 146.0° | 29.9° |
| C15 | N1 | C2 | C3 | 176.3° | 179.4° |
| C15 | N1 | C2 | C7 | 4.0° | 0.5° |
| C15 | N1 | C8 | C9 | 176.1° | 178.7° |
| C15 | N1 | C8 | C11 | 5.2° | 3.2° |
| N1 | C15 | C16 | H42 | 120.8° | 120.0° |
| N1 | C15 | C16 | H43 | 120.8° | 120.0° |
| N1 | C15 | C16 | C17 | 107.4° | 90.0° |
| N1 | C15 | C16 | C21 | 74.9° | 90.3° |
| N1 | C15 | H42 | H43 | 117.6° | 120.1° |
| C2 | C3 | C9 | C4 | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C2 | C3 | C9 | C8 | 0.7° | 1.0° |
| C2 | C3 | C9 | C10 | 176.2° | 177.2° |
| C2 | C3 | C4 | H30 | 178.0° | 179.8° |
| C3 | C2 | C7 | H33 | 179.6° | 179.9° |
| C7 | C2 | C3 | C9 | 179.4° | 179.6° |
| C7 | C2 | C3 | C4 | 1.5° | 0.1° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C2 | C7 | C6 | H33 | 180.0° | 180.0° |
| C2 | C7 | C6 | H32 | 179.9° | 180.0° |
| C9 | C3 | C4 | C5 | 179.1° | 179.6° |
| C3 | C9 | C8 | C10 | 175.2° | 178.1° |
| C3 | C9 | C8 | C11 | 178.4° | 176.8° |
| C3 | C9 | C10 | C12 | 141.9° | 153.0° |
| C3 | C9 | C10 | H34 | 97.0° | 32.7° |
| C3 | C9 | C10 | H35 | 20.8° | 86.7° |
| C9 | C3 | C4 | H30 | 0.9° | 0.5° |
| C3 | C4 | C5 | H30 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.7° | 0.1° |
| C4 | C3 | C9 | C8 | 178.3° | 179.3° |
| C4 | C3 | C9 | C10 | 2.8° | 2.5° |
| C3 | C4 | C5 | H31 | 178.2° | 180.0° |
| C4 | C5 | C6 | H31 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.2° |
| C4 | C5 | C6 | H32 | 179.2° | 179.9° |
| C5 | C6 | C7 | H32 | 180.0° | 180.0° |
| C6 | C5 | C4 | H30 | 178.3° | 180.0° |
| C5 | C6 | C7 | H33 | 179.9° | 179.9° |
| C7 | C6 | C5 | H31 | 179.2° | 179.9° |
| C8 | C9 | C10 | C12 | 43.7° | 29.2° |
| C9 | C8 | C11 | N13 | 35.7° | 45.2° |
| C8 | C9 | C10 | H34 | 77.4° | 149.5° |
| C8 | C9 | C10 | H35 | 164.8° | 91.1° |
| C9 | C8 | C11 | H37 | 156.2° | 165.0° |
| C9 | C8 | C11 | H36 | 84.8° | 74.6° |
| C11 | C8 | C9 | C10 | 3.2° | 5.1° |
| C8 | C11 | N13 | H37 | 120.5° | 119.8° |
| C8 | C11 | N13 | H36 | 120.5° | 119.9° |
| C8 | C11 | N13 | C14 | 65.8° | 87.3° |
| C8 | C11 | N13 | C22 | 123.3° | 92.7° |
| C8 | C11 | H37 | H36 | 118.4° | 120.4° |
| C9 | C10 | C12 | H34 | 121.1° | 120.3° |
| C9 | C10 | C12 | H35 | 121.1° | 120.3° |
| C9 | C10 | C12 | C14 | 66.0° | 84.7° |
| C9 | C10 | H34 | H35 | 116.5° | 119.4° |
| C9 | C10 | C12 | H38 | 173.5° | 35.4° |
| C9 | C10 | C12 | H39 | 54.5° | 155.3° |
| C10 | C12 | C14 | H38 | 120.5° | 120.0° |
| C10 | C12 | C14 | H39 | 120.4° | 120.0° |
| C10 | C12 | C14 | N13 | 76.1° | 61.1° |
| C12 | C10 | H34 | H35 | 116.6° | 119.4° |
| C10 | C12 | H38 | H39 | 118.6° | 119.9° |
| C10 | C12 | C14 | H41 | 44.3° | 179.0° |
| C10 | C12 | C14 | H40 | 163.5° | 58.9° |
| C11 | N13 | C14 | C12 | 81.6° | 32.7° |
| C11 | N13 | C14 | C22 | 170.5° | 179.9° |
| C11 | N13 | C22 | O23 | 4.6° | 0.1° |
| C11 | N13 | C22 | N24 | 175.8° | 180.0° |
| N13 | C11 | H37 | H36 | 118.4° | 120.3° |
| C11 | N13 | C14 | H41 | 38.8° | 87.3° |
| C11 | N13 | C14 | H40 | 157.9° | 152.6° |
| C12 | C14 | N13 | H41 | 120.4° | 120.0° |
| C12 | C14 | N13 | H40 | 120.4° | 120.0° |
| C12 | C14 | N13 | C22 | 107.9° | 147.3° |
| C14 | C12 | C10 | H34 | 55.1° | 155.0° |
| C14 | C12 | C10 | H35 | 172.9° | 35.6° |
| C14 | C12 | H38 | H39 | 118.6° | 120.0° |
| C12 | C14 | H41 | H40 | 118.7° | 120.1° |
| C14 | N13 | C22 | O23 | 166.2° | 180.0° |
| C14 | N13 | C22 | N24 | 13.4° | 0.1° |
| C14 | N13 | C11 | H37 | 173.7° | 153.0° |
| C14 | N13 | C11 | H36 | 54.7° | 32.7° |
| N13 | C14 | C12 | H38 | 163.4° | 58.9° |
| N13 | C14 | C12 | H39 | 44.3° | 178.9° |
| N13 | C14 | H41 | H40 | 118.7° | 120.0° |
| N13 | C22 | O23 | N24 | 179.6° | 179.9° |
| C22 | N13 | C11 | H37 | 2.8° | 27.1° |
| C22 | N13 | C11 | H36 | 116.2° | 147.4° |
| C22 | N13 | C14 | H41 | 131.7° | 92.7° |
| C22 | N13 | C14 | H40 | 12.5° | 27.3° |
| N13 | C22 | N24 | H48 | 179.6° | 180.0° |
| N13 | C22 | N24 | H49 | 0.4° | 0.0° |
| C15 | C16 | C17 | C21 | 177.7° | 179.6° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C15 | C16 | C21 | C20 | 179.4° | 179.7° |
| C16 | C15 | H42 | H43 | 117.7° | 120.0° |
| C15 | C16 | C17 | H44 | 0.2° | 0.1° |
| C15 | C16 | C21 | H47 | 0.6° | 0.1° |
| C16 | C17 | C18 | H44 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 2.9° | 0.7° |
| C17 | C16 | C15 | H42 | 13.4° | 150.0° |
| C17 | C16 | C15 | H43 | 131.9° | 29.9° |
| C16 | C17 | C18 | H45 | 179.9° | 180.0° |
| C17 | C16 | C21 | H47 | 177.1° | 179.7° |
| C21 | C16 | C17 | C18 | 2.1° | 0.4° |
| C16 | C21 | C20 | C19 | 1.7° | 0.6° |
| C16 | C21 | C20 | H47 | 180.0° | 179.6° |
| C16 | C21 | C20 | O25 | 179.3° | 179.7° |
| C21 | C16 | C15 | H42 | 164.4° | 29.7° |
| C21 | C16 | C15 | H43 | 45.9° | 149.7° |
| C21 | C16 | C17 | H44 | 177.9° | 179.7° |
| C17 | C18 | C19 | H45 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C17 | C18 | C19 | H46 | 179.1° | 180.0° |
| C18 | C19 | C20 | H46 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | O25 | 178.7° | 180.0° |
| C19 | C18 | C17 | H44 | 179.9° | 180.0° |
| C19 | C20 | C21 | O25 | 179.0° | 179.7° |
| C19 | C20 | O25 | C26 | 82.6° | 0.1° |
| C20 | C19 | C18 | H45 | 179.0° | 180.0° |
| C19 | C20 | C21 | H47 | 178.3° | 179.7° |
| C21 | C20 | O25 | C26 | 96.3° | 179.7° |
| C21 | C20 | C19 | H46 | 179.9° | 179.7° |
| C20 | O25 | C26 | F27 | 71.6° | 60.0° |
| C20 | O25 | C26 | F28 | 52.0° | 180.0° |
| C20 | O25 | C26 | F29 | 170.6° | 60.0° |
| O25 | C20 | C19 | H46 | 1.3° | 0.1° |
| O25 | C20 | C21 | H47 | 0.7° | 0.1° |
| O23 | C22 | N24 | H48 | 0.0° | 0.0° |
| O23 | C22 | N24 | H49 | 180.0° | 179.9° |
| C22 | N24 | H48 | H49 | 180.0° | 180.0° |
| O25 | C26 | F27 | F28 | 124.6° | 120.0° |
| O25 | C26 | F27 | F29 | 121.7° | 120.0° |
| O25 | C26 | F28 | F29 | 121.6° | 120.0° |
| F27 | C26 | F28 | F29 | 112.7° | 120.0° |
| H34 | C10 | C12 | H38 | 65.4° | 85.0° |
| H34 | C10 | C12 | H39 | 175.6° | 35.0° |
| H35 | C10 | C12 | H38 | 52.5° | 155.6° |
| H35 | C10 | C12 | H39 | 66.6° | 84.4° |
| H44 | C17 | C18 | H45 | 0.1° | 0.0° |
| H45 | C18 | C19 | H46 | 0.9° | 0.0° |
| H30 | C4 | C5 | H31 | 1.7° | 0.1° |
| H31 | C5 | C6 | H32 | 0.8° | 0.1° |
| H32 | C6 | C7 | H33 | 0.1° | 0.0° |
| H38 | C12 | C14 | H41 | 76.2° | 61.0° |
| H38 | C12 | C14 | H40 | 43.0° | 178.9° |
| H39 | C12 | C14 | H41 | 164.8° | 58.9° |
| H39 | C12 | C14 | H40 | 76.1° | 61.1° |
