YQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C13 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.46Å | 1.51Å | |
| N14 | C15 | sing | 1.39Å | 1.37Å | |
| C15 | N16 | doub | 1.31Å | 1.39Å | Aromatic |
| C15 | N24 | sing | 1.34Å | 1.43Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.34Å | 1.44Å | |
| N17 | C23 | sing | 1.36Å | 1.42Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.21Å | |
| C18 | C20 | sing | 1.41Å | 1.49Å | |
| C20 | C21 | doub | 1.35Å | 1.37Å | |
| C21 | N22 | sing | 1.36Å | 1.38Å | |
| C21 | C25 | sing | 1.51Å | 1.50Å | |
| N22 | C23 | sing | 1.38Å | 1.38Å | |
| C23 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C3 | H29 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| N14 | H39 | sing | 0.97Å | 1.00Å | |
| N22 | H41 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C1 | C2 | C3 | 119.1° | 120.2° |
| C1 | C2 | C13 | 118.9° | 119.9° |
| C2 | C1 | H28 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.5° | 119.9° |
| C6 | C1 | H28 | 119.8° | 120.0° |
| C1 | C6 | H31 | 119.7° | 120.0° |
| C3 | C2 | C13 | 121.9° | 119.9° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | H29 | 119.7° | 119.9° |
| C2 | C13 | N14 | 113.1° | 109.4° |
| C2 | C13 | H38 | 108.5° | 109.5° |
| C2 | C13 | H37 | 108.6° | 109.4° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | H29 | 119.7° | 119.9° |
| C3 | C4 | H30 | 119.7° | 120.0° |
| C4 | C5 | C6 | 118.8° | 119.7° |
| C4 | C5 | C7 | 120.8° | 120.1° |
| C5 | C4 | H30 | 119.7° | 120.1° |
| C6 | C5 | C7 | 120.4° | 120.1° |
| C5 | C6 | H31 | 119.8° | 120.1° |
| C5 | C7 | C8 | 121.0° | 120.1° |
| C5 | C7 | C12 | 120.2° | 120.1° |
| C8 | C7 | C12 | 118.7° | 119.7° |
| C7 | C8 | C9 | 120.7° | 119.9° |
| C7 | C8 | H32 | 119.6° | 120.0° |
| C7 | C12 | C11 | 120.1° | 119.9° |
| C7 | C12 | H36 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C9 | C8 | H32 | 119.7° | 120.1° |
| C8 | C9 | H33 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C9 | C10 | H34 | 120.0° | 119.9° |
| C10 | C9 | H33 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C11 | C10 | H34 | 120.0° | 119.8° |
| C10 | C11 | H35 | 119.7° | 119.9° |
| C12 | C11 | H35 | 119.7° | 120.0° |
| C11 | C12 | H36 | 120.0° | 120.1° |
| C13 | N14 | C15 | 123.8° | 120.0° |
| N14 | C13 | H38 | 108.6° | 109.5° |
| N14 | C13 | H37 | 108.5° | 109.5° |
| C13 | N14 | H39 | 105.8° | 120.0° |
| N14 | C15 | N16 | 123.5° | 125.4° |
| N14 | C15 | N24 | 121.0° | 125.4° |
| C15 | N14 | H39 | 105.8° | 120.0° |
| N16 | C15 | N24 | 115.5° | 109.2° |
| C15 | N16 | N17 | 102.1° | 106.9° |
| C15 | N24 | C23 | 101.3° | 109.8° |
| N16 | N17 | C18 | 128.9° | 133.0° |
| N16 | N17 | C23 | 109.3° | 106.5° |
| C18 | N17 | C23 | 121.8° | 120.5° |
| N17 | C18 | O19 | 120.2° | 120.2° |
| N17 | C18 | C20 | 113.1° | 119.6° |
| N17 | C23 | N22 | 121.0° | 120.0° |
| N17 | C23 | N24 | 111.8° | 107.7° |
| O19 | C18 | C20 | 126.7° | 120.2° |
| C18 | C20 | C21 | 122.8° | 119.6° |
| C18 | C20 | H40 | 118.6° | 120.2° |
| C20 | C21 | N22 | 121.4° | 120.0° |
| C20 | C21 | C25 | 125.1° | 120.0° |
| C21 | C20 | H40 | 118.6° | 120.3° |
| N22 | C21 | C25 | 113.3° | 120.0° |
| C21 | N22 | C23 | 119.9° | 120.3° |
| C21 | N22 | H41 | 120.0° | 119.8° |
| C21 | C25 | C26 | 111.9° | 109.5° |
| C21 | C25 | H43 | 108.8° | 109.5° |
| C21 | C25 | H42 | 108.9° | 109.5° |
| N22 | C23 | N24 | 127.2° | 132.3° |
| C23 | N22 | H41 | 120.0° | 119.9° |
| C25 | C26 | C27 | 112.2° | 109.5° |
| C26 | C25 | H43 | 108.9° | 109.5° |
| C26 | C25 | H42 | 108.8° | 109.5° |
| C25 | C26 | H45 | 108.8° | 109.5° |
| C25 | C26 | H44 | 108.8° | 109.5° |
| C27 | C26 | H45 | 108.8° | 109.5° |
| C27 | C26 | H44 | 108.8° | 109.5° |
| C26 | C27 | H48 | 109.5° | 109.5° |
| C26 | C27 | H47 | 109.5° | 109.5° |
| C26 | C27 | H46 | 109.4° | 109.4° |
| H38 | C13 | H37 | 109.5° | 109.5° |
| H43 | C25 | H42 | 109.5° | 109.5° |
| H45 | C26 | H44 | 109.5° | 109.5° |
| H48 | C27 | H47 | 109.5° | 109.5° |
| H48 | C27 | H46 | 109.5° | 109.5° |
| H47 | C27 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H28 | 180.0° | 179.8° |
| C1 | C2 | C3 | C13 | 176.7° | 179.9° |
| C1 | C2 | C3 | C4 | 2.6° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C13 | N14 | 174.2° | 90.0° |
| C1 | C2 | C13 | H38 | 65.3° | 150.0° |
| C1 | C2 | C13 | H37 | 53.6° | 29.9° |
| C1 | C2 | C3 | H29 | 177.5° | 179.9° |
| C2 | C1 | C6 | H31 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C6 | C1 | C2 | C13 | 174.7° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.1° |
| C1 | C6 | C5 | H31 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 176.6° | 180.0° |
| C2 | C3 | C4 | H29 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C3 | C2 | C13 | N14 | 2.6° | 90.1° |
| C3 | C2 | C13 | H38 | 118.0° | 29.9° |
| C3 | C2 | C13 | H37 | 123.1° | 149.9° |
| C3 | C2 | C1 | H28 | 177.9° | 179.8° |
| C2 | C3 | C4 | H30 | 179.0° | 179.9° |
| C13 | C2 | C3 | C4 | 174.1° | 180.0° |
| C2 | C13 | N14 | H38 | 120.5° | 120.0° |
| C2 | C13 | N14 | H37 | 120.5° | 119.9° |
| C2 | C13 | N14 | C15 | 62.2° | 180.0° |
| C2 | C13 | H38 | H37 | 118.3° | 120.0° |
| C13 | C2 | C1 | H28 | 5.3° | 0.3° |
| C13 | C2 | C3 | H29 | 5.8° | 0.1° |
| C2 | C13 | N14 | H39 | 59.7° | 0.1° |
| C3 | C4 | C5 | H30 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | C7 | 177.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.0° | 179.9° |
| C4 | C5 | C7 | C8 | 144.7° | 179.9° |
| C4 | C5 | C7 | C12 | 37.4° | 0.0° |
| C5 | C4 | C3 | H29 | 179.0° | 180.0° |
| C4 | C5 | C6 | H31 | 178.6° | 179.9° |
| C6 | C5 | C7 | C8 | 37.3° | 0.0° |
| C6 | C5 | C7 | C12 | 140.6° | 179.9° |
| C5 | C6 | C1 | H28 | 179.9° | 179.7° |
| C6 | C5 | C4 | H30 | 179.0° | 179.9° |
| C5 | C7 | C8 | C12 | 177.9° | 179.9° |
| C5 | C7 | C8 | C9 | 177.4° | 179.7° |
| C5 | C7 | C12 | C11 | 177.0° | 180.0° |
| C5 | C7 | C12 | H36 | 3.0° | 0.1° |
| C7 | C5 | C4 | H30 | 3.0° | 0.0° |
| C7 | C5 | C6 | H31 | 3.4° | 0.1° |
| C5 | C7 | C8 | H32 | 2.6° | 0.1° |
| C7 | C8 | C9 | H32 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.4° |
| C8 | C7 | C12 | C11 | 0.9° | 0.1° |
| C8 | C7 | C12 | H36 | 179.1° | 180.0° |
| C7 | C8 | C9 | H33 | 179.7° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.2° |
| C7 | C12 | C11 | C10 | 0.5° | 0.1° |
| C7 | C12 | C11 | H36 | 180.0° | 179.9° |
| C7 | C12 | C11 | H35 | 179.5° | 180.0° |
| C12 | C7 | C8 | H32 | 179.5° | 180.0° |
| C8 | C9 | C10 | H33 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.6° | 0.5° |
| C8 | C9 | C10 | H34 | 179.3° | 179.8° |
| C9 | C10 | C11 | H34 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H35 | 179.7° | 179.7° |
| C10 | C9 | C8 | H32 | 179.7° | 179.7° |
| C10 | C11 | C12 | H35 | 180.0° | 180.0° |
| C10 | C11 | C12 | H36 | 179.5° | 180.0° |
| C11 | C10 | C9 | H33 | 179.4° | 180.0° |
| C12 | C11 | C10 | H34 | 179.7° | 180.0° |
| C13 | N14 | C15 | H39 | 122.0° | 180.0° |
| C13 | N14 | C15 | N16 | 154.3° | 0.0° |
| C13 | N14 | C15 | N24 | 22.2° | 179.8° |
| N14 | C13 | H38 | H37 | 118.3° | 120.0° |
| N14 | C15 | N16 | N24 | 176.7° | 179.8° |
| N14 | C15 | N16 | N17 | 176.2° | 179.7° |
| N14 | C15 | N24 | C23 | 176.4° | 179.7° |
| C15 | N14 | C13 | H38 | 177.2° | 60.0° |
| C15 | N14 | C13 | H37 | 58.3° | 60.0° |
| C15 | N16 | N17 | C18 | 179.2° | 180.0° |
| C15 | N16 | N17 | C23 | 0.3° | 0.0° |
| N16 | C15 | N24 | C23 | 0.4° | 0.1° |
| N16 | C15 | N14 | H39 | 32.4° | 180.0° |
| N24 | C15 | N16 | N17 | 0.5° | 0.1° |
| C15 | N24 | C23 | N17 | 0.1° | 0.1° |
| C15 | N24 | C23 | N22 | 179.6° | 180.0° |
| N24 | C15 | N14 | H39 | 144.2° | 0.2° |
| N16 | N17 | C18 | C23 | 178.8° | 180.0° |
| N16 | N17 | C18 | O19 | 1.8° | 0.0° |
| N16 | N17 | C18 | C20 | 178.9° | 180.0° |
| N16 | N17 | C23 | N22 | 179.4° | 180.0° |
| N16 | N17 | C23 | N24 | 0.1° | 0.0° |
| N17 | C18 | O19 | C20 | 179.2° | 180.0° |
| N17 | C18 | C20 | C21 | 1.2° | 0.0° |
| C18 | N17 | C23 | N22 | 0.3° | 0.0° |
| C18 | N17 | C23 | N24 | 179.1° | 180.0° |
| N17 | C18 | C20 | H40 | 178.8° | 180.0° |
| C23 | N17 | C18 | O19 | 179.4° | 180.0° |
| C23 | N17 | C18 | C20 | 0.1° | 0.0° |
| N17 | C23 | N22 | C21 | 0.8° | 0.0° |
| N17 | C23 | N22 | N24 | 179.4° | 180.0° |
| N17 | C23 | N22 | H41 | 179.2° | 180.0° |
| O19 | C18 | C20 | C21 | 178.0° | 180.0° |
| O19 | C18 | C20 | H40 | 2.0° | 0.0° |
| C18 | C20 | C21 | H40 | 180.0° | 180.0° |
| C18 | C20 | C21 | N22 | 2.4° | 0.0° |
| C18 | C20 | C21 | C25 | 171.4° | 180.0° |
| C20 | C21 | N22 | C25 | 174.5° | 180.0° |
| C20 | C21 | N22 | C23 | 2.1° | 0.0° |
| C20 | C21 | C25 | C26 | 113.7° | 95.0° |
| C20 | C21 | C25 | H43 | 125.9° | 145.0° |
| C20 | C21 | C25 | H42 | 6.6° | 25.0° |
| C20 | C21 | N22 | H41 | 177.9° | 180.0° |
| C21 | N22 | C23 | H41 | 180.0° | 179.9° |
| C21 | N22 | C23 | N24 | 179.8° | 180.0° |
| N22 | C21 | C25 | C26 | 72.0° | 85.0° |
| N22 | C21 | C20 | H40 | 177.6° | 180.0° |
| N22 | C21 | C25 | H43 | 48.3° | 35.0° |
| N22 | C21 | C25 | H42 | 167.6° | 155.0° |
| C25 | C21 | N22 | C23 | 172.3° | 180.0° |
| C21 | C25 | C26 | H43 | 120.3° | 120.0° |
| C21 | C25 | C26 | H42 | 120.4° | 120.0° |
| C21 | C25 | C26 | C27 | 76.4° | 180.0° |
| C25 | C21 | C20 | H40 | 8.6° | 0.0° |
| C21 | C25 | H43 | H42 | 118.9° | 120.0° |
| C21 | C25 | C26 | H45 | 44.0° | 60.0° |
| C21 | C25 | C26 | H44 | 163.2° | 60.0° |
| C25 | C21 | N22 | H41 | 7.7° | 0.1° |
| N24 | C23 | N22 | H41 | 0.2° | 0.0° |
| C25 | C26 | C27 | H45 | 120.4° | 120.0° |
| C25 | C26 | C27 | H44 | 120.4° | 120.0° |
| C26 | C25 | H43 | H42 | 118.9° | 120.0° |
| C25 | C26 | H45 | H44 | 118.7° | 120.0° |
| C25 | C26 | C27 | H48 | 180.0° | 60.0° |
| C25 | C26 | C27 | H47 | 60.0° | 60.0° |
| C25 | C26 | C27 | H46 | 60.0° | 180.0° |
| C27 | C26 | C25 | H43 | 163.3° | 60.0° |
| C27 | C26 | C25 | H42 | 44.0° | 60.0° |
| C27 | C26 | H45 | H44 | 118.8° | 120.0° |
| C26 | C27 | H48 | H47 | 120.0° | 120.0° |
| C26 | C27 | H48 | H46 | 120.0° | 119.9° |
| C26 | C27 | H47 | H46 | 119.9° | 120.0° |
| H34 | C10 | C11 | H35 | 0.3° | 0.0° |
| H34 | C10 | C9 | H33 | 0.7° | 0.2° |
| H35 | C11 | C12 | H36 | 0.5° | 0.0° |
| H38 | C13 | N14 | H39 | 60.8° | 120.0° |
| H37 | C13 | N14 | H39 | 179.7° | 120.0° |
| H43 | C25 | C26 | H45 | 76.3° | 180.0° |
| H43 | C25 | C26 | H44 | 42.9° | 60.0° |
| H42 | C25 | C26 | H45 | 164.4° | 60.0° |
| H42 | C25 | C26 | H44 | 76.4° | 180.0° |
| H45 | C26 | C27 | H48 | 59.6° | 180.0° |
| H45 | C26 | C27 | H47 | 179.6° | 60.0° |
| H45 | C26 | C27 | H46 | 60.4° | 60.0° |
| H44 | C26 | C27 | H48 | 59.6° | 60.0° |
| H44 | C26 | C27 | H47 | 60.4° | NaN° |
| H44 | C26 | C27 | H46 | 179.6° | 60.0° |
| H48 | C27 | H47 | H46 | 120.0° | 120.0° |
| H28 | C1 | C6 | H31 | 0.1° | 0.1° |
| H29 | C3 | C4 | H30 | 0.9° | 0.0° |
| H32 | C8 | C9 | H33 | 0.3° | 0.2° |
