YB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N11 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| N11 | C5 | doub | 1.33Å | 1.32Å | Aromatic |
| C8 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| F4 | C3 | sing | 1.35Å | 1.34Å | |
| N6 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.44Å | Aromatic |
| C1 | C19 | sing | 1.48Å | 1.46Å | |
| C19 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| N18 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C21 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.40Å | 1.39Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C23 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C26 | N27 | sing | 1.47Å | 1.52Å | |
| C22 | N27 | sing | 1.47Å | 1.52Å | |
| N27 | C28 | sing | 1.47Å | 1.52Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10C | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C28 | H28C | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N11 | 125.0° | 125.7° |
| C10 | C9 | C8 | 122.8° | 125.7° |
| C9 | C10 | H10C | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| N11 | C9 | C8 | 112.2° | 108.6° |
| C9 | N11 | C5 | 102.8° | 109.2° |
| C9 | C8 | N6 | 105.9° | 107.1° |
| C9 | C8 | H8 | 127.1° | 126.4° |
| N11 | C5 | N6 | 114.5° | 108.0° |
| N11 | C5 | C3 | 130.1° | 132.2° |
| C8 | N6 | C5 | 104.6° | 107.0° |
| C8 | N6 | C7 | 126.0° | 132.4° |
| N6 | C8 | H8 | 127.0° | 126.5° |
| N6 | C5 | C3 | 115.4° | 119.8° |
| C5 | N6 | C7 | 129.4° | 120.6° |
| C5 | C3 | F4 | 118.9° | 120.2° |
| C5 | C3 | C2 | 121.8° | 119.5° |
| F4 | C3 | C2 | 119.3° | 120.3° |
| N6 | C7 | C1 | 111.7° | 120.5° |
| N6 | C7 | H7 | 124.2° | 119.8° |
| C3 | C2 | C1 | 118.0° | 119.5° |
| C3 | C2 | H2 | 121.0° | 120.2° |
| C7 | C1 | C2 | 123.7° | 120.1° |
| C7 | C1 | C19 | 117.7° | 120.0° |
| C1 | C7 | H7 | 124.2° | 119.7° |
| C2 | C1 | C19 | 118.6° | 120.0° |
| C1 | C2 | H2 | 121.0° | 120.2° |
| C1 | C19 | N20 | 115.6° | 118.7° |
| C1 | C19 | N18 | 119.1° | 118.7° |
| N20 | C19 | N18 | 125.3° | 122.6° |
| C19 | N20 | C21 | 117.1° | 121.5° |
| C19 | N18 | C16 | 116.9° | 120.3° |
| N20 | C21 | C15 | 122.2° | 118.5° |
| N20 | C21 | H21 | 118.9° | 120.7° |
| N18 | C16 | C15 | 119.4° | 118.7° |
| N18 | C16 | C17 | 120.6° | 121.8° |
| C21 | C15 | C16 | 118.9° | 118.4° |
| C21 | C15 | C14 | 120.9° | 121.9° |
| C15 | C21 | H21 | 118.9° | 120.8° |
| C15 | C16 | C17 | 120.1° | 119.5° |
| C16 | C15 | C14 | 120.2° | 119.6° |
| C16 | C17 | C12 | 119.7° | 119.8° |
| C16 | C17 | H17 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.1° | 119.4° |
| C15 | C14 | H14 | 120.0° | 120.3° |
| C17 | C12 | C13 | 120.5° | 121.0° |
| C17 | C12 | H12 | 119.7° | 119.5° |
| C12 | C17 | H17 | 120.1° | 120.1° |
| C14 | C13 | C12 | 119.4° | 120.7° |
| C14 | C13 | N24 | 120.0° | 119.7° |
| C13 | C14 | H14 | 120.0° | 120.3° |
| C12 | C13 | N24 | 120.6° | 119.7° |
| C13 | C12 | H12 | 119.8° | 119.5° |
| C13 | N24 | C25 | 123.5° | 111.0° |
| C13 | N24 | C23 | 122.9° | 111.0° |
| C25 | N24 | C23 | 113.6° | 110.9° |
| N24 | C25 | C26 | 109.7° | 109.3° |
| N24 | C25 | H25A | 109.4° | 109.4° |
| N24 | C25 | H25B | 109.4° | 109.5° |
| N24 | C23 | C22 | 109.3° | 109.4° |
| N24 | C23 | H23B | 109.5° | 109.5° |
| N24 | C23 | H23A | 109.5° | 109.5° |
| C25 | C26 | N27 | 113.7° | 109.4° |
| C25 | C26 | H26A | 108.4° | 109.5° |
| C25 | C26 | H26B | 108.4° | 109.5° |
| C26 | C25 | H25A | 109.4° | 109.5° |
| C26 | C25 | H25B | 109.4° | 109.5° |
| C23 | C22 | N27 | 114.0° | 109.4° |
| C23 | C22 | H22A | 108.3° | 109.5° |
| C23 | C22 | H22B | 108.3° | 109.5° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C26 | N27 | C22 | 108.9° | 110.9° |
| C26 | N27 | C28 | 110.2° | 111.0° |
| N27 | C26 | H26A | 108.4° | 109.5° |
| N27 | C26 | H26B | 108.4° | 109.5° |
| C22 | N27 | C28 | 109.8° | 111.0° |
| N27 | C22 | H22A | 108.3° | 109.5° |
| N27 | C22 | H22B | 108.3° | 109.5° |
| N27 | C28 | H28C | 109.5° | 109.5° |
| N27 | C28 | H28B | 109.4° | 109.5° |
| N27 | C28 | H28A | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H23B | C23 | H23A | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H10C | C10 | H10B | 109.4° | 109.5° |
| H10C | C10 | H10A | 109.5° | 109.5° |
| H10B | C10 | H10A | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H28C | C28 | H28B | 109.5° | 109.5° |
| H28C | C28 | H28A | 109.5° | 109.5° |
| H28B | C28 | H28A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N11 | C8 | 179.9° | 179.5° |
| C10 | C9 | N11 | C5 | 179.8° | 180.0° |
| C10 | C9 | C8 | N6 | 179.7° | 179.8° |
| C10 | C9 | C8 | H8 | 0.3° | 0.2° |
| C9 | C10 | H10C | H10B | 120.0° | 120.0° |
| C9 | C10 | H10C | H10A | 120.0° | 120.0° |
| C9 | C10 | H10B | H10A | 120.0° | 119.9° |
| N11 | C9 | C8 | N6 | 0.3° | 0.3° |
| C9 | N11 | C5 | N6 | 0.2° | 0.4° |
| C9 | N11 | C5 | C3 | 179.9° | 179.9° |
| N11 | C9 | C8 | H8 | 179.8° | 179.8° |
| N11 | C9 | C10 | H10C | 0.0° | 90.1° |
| N11 | C9 | C10 | H10B | 120.0° | 150.0° |
| N11 | C9 | C10 | H10A | 120.0° | 30.0° |
| C8 | C9 | N11 | C5 | 0.1° | 0.5° |
| C9 | C8 | N6 | H8 | 180.0° | 179.9° |
| C9 | C8 | N6 | C5 | 0.3° | 0.0° |
| C9 | C8 | N6 | C7 | 179.5° | 179.7° |
| C8 | C9 | C10 | H10C | 179.9° | 90.5° |
| C8 | C9 | C10 | H10B | 60.1° | 29.5° |
| C8 | C9 | C10 | H10A | 59.9° | 149.5° |
| N11 | C5 | N6 | C8 | 0.3° | 0.2° |
| N11 | C5 | N6 | C3 | 179.8° | 179.7° |
| N11 | C5 | C3 | F4 | 0.4° | 0.3° |
| N11 | C5 | N6 | C7 | 179.6° | 180.0° |
| N11 | C5 | C3 | C2 | 179.8° | 179.7° |
| C8 | N6 | C5 | C7 | 179.9° | 179.7° |
| C8 | N6 | C5 | C3 | 179.9° | 179.9° |
| C8 | N6 | C7 | C1 | 179.5° | 179.8° |
| C8 | N6 | C7 | H7 | 0.5° | 0.3° |
| N6 | C5 | C3 | F4 | 179.3° | 180.0° |
| N6 | C5 | C3 | C2 | 0.5° | 0.1° |
| C5 | N6 | C7 | C1 | 0.7° | 0.5° |
| C5 | N6 | C7 | H7 | 179.3° | 180.0° |
| C5 | N6 | C8 | H8 | 179.7° | 180.0° |
| C5 | C3 | F4 | C2 | 179.8° | 180.0° |
| C3 | C5 | N6 | C7 | 0.2° | 0.3° |
| C5 | C3 | C2 | C1 | 0.6° | 0.0° |
| C5 | C3 | C2 | H2 | 179.4° | 180.0° |
| F4 | C3 | C2 | C1 | 179.1° | 180.0° |
| F4 | C3 | C2 | H2 | 0.9° | 0.1° |
| N6 | C7 | C1 | H7 | 180.0° | 179.5° |
| N6 | C7 | C1 | C2 | 0.5° | 0.5° |
| N6 | C7 | C1 | C19 | 178.9° | 179.7° |
| C7 | N6 | C8 | H8 | 0.4° | 0.3° |
| C3 | C2 | C1 | C7 | 0.1° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C19 | 179.5° | 180.0° |
| C7 | C1 | C2 | C19 | 179.4° | 179.8° |
| C7 | C1 | C19 | N20 | 1.2° | 0.3° |
| C7 | C1 | C19 | N18 | 178.5° | 179.8° |
| C7 | C1 | C2 | H2 | 179.9° | 179.8° |
| C2 | C1 | C19 | N20 | 179.4° | 180.0° |
| C2 | C1 | C19 | N18 | 0.9° | 0.0° |
| C2 | C1 | C7 | H7 | 179.5° | 180.0° |
| C1 | C19 | N20 | N18 | 179.7° | 180.0° |
| C1 | C19 | N20 | C21 | 177.1° | 180.0° |
| C1 | C19 | N18 | C16 | 175.1° | 180.0° |
| C19 | C1 | C2 | H2 | 0.5° | 0.1° |
| C19 | C1 | C7 | H7 | 1.1° | 0.3° |
| N20 | C19 | N18 | C16 | 4.5° | 0.0° |
| C19 | N20 | C21 | C15 | 0.1° | 0.0° |
| C19 | N20 | C21 | H21 | 179.8° | 180.0° |
| N18 | C19 | N20 | C21 | 2.6° | 0.0° |
| C19 | N18 | C16 | C15 | 3.6° | 0.0° |
| C19 | N18 | C16 | C17 | 175.8° | 180.0° |
| N20 | C21 | C15 | H21 | 180.0° | 179.9° |
| N20 | C21 | C15 | C16 | 0.8° | 0.1° |
| N20 | C21 | C15 | C14 | 178.2° | 179.8° |
| N18 | C16 | C15 | C21 | 1.2° | 0.1° |
| N18 | C16 | C15 | C17 | 179.4° | 180.0° |
| N18 | C16 | C15 | C14 | 179.8° | 179.8° |
| N18 | C16 | C17 | C12 | 178.9° | 179.5° |
| N18 | C16 | C17 | H17 | 1.1° | 0.0° |
| C21 | C15 | C16 | C14 | 179.0° | 179.9° |
| C21 | C15 | C16 | C17 | 178.2° | 180.0° |
| C21 | C15 | C14 | C13 | 177.2° | 179.8° |
| C21 | C15 | C14 | H14 | 2.7° | 0.1° |
| C15 | C16 | C17 | C12 | 0.5° | 0.4° |
| C16 | C15 | C14 | C13 | 1.8° | 0.1° |
| C16 | C15 | C14 | H14 | 178.3° | 180.0° |
| C16 | C15 | C21 | H21 | 179.2° | 180.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C16 | C17 | C12 | H17 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.9° | 0.5° |
| C16 | C17 | C12 | H12 | 179.1° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.4° | 0.0° |
| C15 | C14 | C13 | N24 | 177.8° | 180.0° |
| C14 | C15 | C21 | H21 | 1.8° | 0.1° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C17 | C12 | C13 | H12 | 180.0° | 179.7° |
| C17 | C12 | C13 | N24 | 179.2° | 179.8° |
| C14 | C13 | C12 | N24 | 179.2° | 180.0° |
| C14 | C13 | N24 | C25 | 28.0° | 180.0° |
| C14 | C13 | N24 | C23 | 150.5° | 56.2° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C12 | C13 | N24 | C25 | 152.8° | 0.0° |
| C12 | C13 | N24 | C23 | 28.7° | 123.8° |
| C12 | C13 | C14 | H14 | 178.6° | 179.9° |
| C13 | C12 | C17 | H17 | 179.1° | 180.0° |
| C13 | N24 | C25 | C23 | 178.6° | 123.9° |
| C13 | N24 | C25 | C26 | 120.9° | 176.8° |
| C13 | N24 | C23 | C22 | 121.3° | 176.8° |
| N24 | C13 | C12 | H12 | 0.9° | 0.1° |
| N24 | C13 | C14 | H14 | 2.1° | 0.0° |
| C13 | N24 | C23 | H23B | 1.4° | 56.8° |
| C13 | N24 | C23 | H23A | 118.7° | 63.2° |
| C13 | N24 | C25 | H25A | 119.0° | 63.2° |
| C13 | N24 | C25 | H25B | 0.9° | 56.8° |
| N24 | C25 | C26 | H25A | 120.0° | 119.9° |
| N24 | C25 | C26 | H25B | 120.0° | 120.0° |
| C25 | N24 | C23 | C22 | 57.3° | 59.3° |
| N24 | C25 | C26 | N27 | 54.8° | 58.4° |
| C25 | N24 | C23 | H23B | 177.3° | 179.3° |
| C25 | N24 | C23 | H23A | 62.6° | 60.7° |
| N24 | C25 | C26 | H26A | 175.4° | 61.6° |
| N24 | C25 | C26 | H26B | 65.8° | 178.4° |
| N24 | C25 | H25A | H25B | 119.9° | 120.0° |
| C23 | N24 | C25 | C26 | 57.7° | 59.3° |
| N24 | C23 | C22 | H23B | 120.0° | 120.0° |
| N24 | C23 | C22 | H23A | 120.0° | 120.0° |
| N24 | C23 | C22 | N27 | 54.4° | 58.4° |
| N24 | C23 | C22 | H22A | 66.3° | 178.4° |
| N24 | C23 | C22 | H22B | 175.0° | 61.6° |
| N24 | C23 | H23B | H23A | 120.1° | 120.0° |
| C23 | N24 | C25 | H25A | 62.3° | 60.6° |
| C23 | N24 | C25 | H25B | 177.7° | 179.3° |
| C25 | C26 | N27 | H26A | 120.6° | 120.0° |
| C25 | C26 | N27 | H26B | 120.6° | 120.0° |
| C25 | C26 | N27 | C22 | 51.5° | 59.3° |
| C25 | C26 | N27 | C28 | 69.0° | 176.8° |
| C25 | C26 | H26A | H26B | 118.1° | 120.0° |
| C26 | C25 | H25A | H25B | 119.9° | 120.1° |
| C23 | C22 | N27 | C26 | 51.5° | 59.3° |
| C23 | C22 | N27 | H22A | 120.7° | 120.0° |
| C23 | C22 | N27 | H22B | 120.7° | 120.0° |
| C23 | C22 | N27 | C28 | 69.3° | 176.8° |
| C23 | C22 | H22A | H22B | 117.9° | 120.0° |
| C22 | C23 | H23B | H23A | 120.1° | 120.1° |
| C26 | N27 | C22 | C28 | 120.7° | 123.9° |
| C26 | N27 | C22 | H22A | 69.2° | 179.3° |
| C26 | N27 | C22 | H22B | 172.1° | 60.7° |
| N27 | C26 | H26A | H26B | 118.0° | 120.0° |
| N27 | C26 | C25 | H25A | 65.3° | 61.5° |
| N27 | C26 | C25 | H25B | 174.8° | 178.4° |
| C26 | N27 | C28 | H28C | 180.0° | 63.8° |
| C26 | N27 | C28 | H28B | 60.0° | 56.2° |
| C26 | N27 | C28 | H28A | 60.0° | 176.2° |
| N27 | C22 | H22A | H22B | 117.9° | 120.0° |
| N27 | C22 | C23 | H23B | 174.3° | 178.4° |
| N27 | C22 | C23 | H23A | 65.6° | 61.6° |
| C22 | N27 | C26 | H26A | 172.1° | 60.7° |
| C22 | N27 | C26 | H26B | 69.1° | 179.3° |
| C22 | N27 | C28 | H28C | 60.0° | 60.0° |
| C22 | N27 | C28 | H28B | 60.0° | 180.0° |
| C22 | N27 | C28 | H28A | 179.9° | 60.0° |
| C28 | N27 | C22 | H22A | 170.1° | 56.8° |
| C28 | N27 | C22 | H22B | 51.4° | 63.2° |
| C28 | N27 | C26 | H26A | 51.6° | 63.2° |
| C28 | N27 | C26 | H26B | 170.4° | 56.8° |
| N27 | C28 | H28C | H28B | 120.0° | 120.0° |
| N27 | C28 | H28C | H28A | 120.0° | 120.0° |
| N27 | C28 | H28B | H28A | 120.0° | 120.0° |
| H12 | C12 | C17 | H17 | 0.9° | 0.3° |
| H22A | C22 | C23 | H23B | 53.7° | 61.6° |
| H22A | C22 | C23 | H23A | 173.7° | 58.4° |
| H22B | C22 | C23 | H23B | 65.0° | 58.4° |
| H22B | C22 | C23 | H23A | 55.1° | 178.5° |
| H26A | C26 | C25 | H25A | 55.4° | 178.5° |
| H26A | C26 | C25 | H25B | 64.6° | 58.4° |
| H26B | C26 | C25 | H25A | 174.1° | 58.5° |
| H26B | C26 | C25 | H25B | 54.2° | 61.7° |
| H10C | C10 | H10B | H10A | 120.0° | 120.1° |
| H28C | C28 | H28B | H28A | 120.0° | 120.0° |
