YB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | trip | 1.17Å | 1.19Å | |
| N03 | C05 | sing | 1.39Å | 1.42Å | |
| N04 | C05 | doub | 1.32Å | 1.38Å | Aromatic |
| N03 | C06 | sing | 1.35Å | 1.41Å | |
| C06 | O07 | doub | 1.21Å | 1.24Å | |
| C01 | C08 | sing | 1.43Å | 1.48Å | |
| C02 | C09 | sing | 1.43Å | 1.46Å | |
| N04 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C08 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | F13 | sing | 1.35Å | 1.35Å | |
| C08 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C19 | sing | 1.51Å | 1.50Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C08 | 178.4° | 180.0° |
| C01 | C02 | C09 | 177.6° | 180.0° |
| N03 | C05 | N04 | 115.3° | 119.4° |
| C05 | N03 | C06 | 125.1° | 120.0° |
| N03 | C05 | C12 | 121.3° | 119.5° |
| C05 | N03 | H20 | 117.4° | 119.9° |
| C05 | N04 | C10 | 119.3° | 121.7° |
| N04 | C05 | C12 | 123.4° | 121.0° |
| N03 | C06 | O07 | 121.2° | 120.0° |
| N03 | C06 | C19 | 114.8° | 120.0° |
| C06 | N03 | H20 | 117.5° | 120.0° |
| O07 | C06 | C19 | 124.0° | 120.0° |
| C01 | C08 | C10 | 116.3° | 120.6° |
| C01 | C08 | C14 | 120.5° | 120.5° |
| C02 | C09 | C15 | 121.4° | 120.1° |
| C02 | C09 | C16 | 115.1° | 120.2° |
| N04 | C10 | C08 | 118.2° | 120.7° |
| N04 | C10 | H21 | 120.9° | 119.7° |
| C10 | C08 | C14 | 123.1° | 119.0° |
| C08 | C10 | H21 | 120.9° | 119.7° |
| C05 | C12 | C14 | 116.0° | 119.3° |
| C05 | C12 | H22 | 122.0° | 120.4° |
| F13 | C11 | C17 | 119.8° | 119.9° |
| F13 | C11 | C18 | 119.0° | 119.8° |
| C08 | C14 | C12 | 119.9° | 118.3° |
| C08 | C14 | H23 | 120.1° | 120.9° |
| C14 | C12 | H22 | 122.0° | 120.4° |
| C12 | C14 | H23 | 120.0° | 120.8° |
| C15 | C09 | C16 | 123.5° | 119.7° |
| C09 | C15 | C17 | 118.1° | 119.9° |
| C09 | C15 | H24 | 121.0° | 120.1° |
| C09 | C16 | C18 | 117.4° | 119.9° |
| C09 | C16 | H25 | 121.3° | 120.0° |
| C11 | C17 | C15 | 119.6° | 120.1° |
| C17 | C11 | C18 | 121.2° | 120.3° |
| C11 | C17 | H26 | 120.2° | 119.9° |
| C17 | C15 | H24 | 120.9° | 120.1° |
| C15 | C17 | H26 | 120.2° | 120.0° |
| C11 | C18 | C16 | 120.1° | 120.1° |
| C11 | C18 | H27 | 119.9° | 119.9° |
| C18 | C16 | H25 | 121.3° | 120.1° |
| C16 | C18 | H27 | 119.9° | 119.9° |
| C06 | C19 | H29 | 109.5° | 109.5° |
| C06 | C19 | H28 | 109.5° | 109.5° |
| C06 | C19 | H30 | 109.5° | 109.5° |
| H29 | C19 | H28 | 109.4° | 109.5° |
| H29 | C19 | H30 | 109.5° | 109.4° |
| H28 | C19 | H30 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C08 | C10 | 160.9° | 61.7° |
| C02 | C01 | C08 | C14 | 18.3° | 118.0° |
| C01 | C02 | C09 | C15 | 148.9° | 143.2° |
| C01 | C02 | C09 | C16 | 31.3° | 37.1° |
| N03 | C05 | N04 | C12 | 179.5° | 179.7° |
| C05 | N03 | C06 | H20 | 180.0° | 179.7° |
| C05 | N03 | C06 | O07 | 1.1° | 5.1° |
| N03 | C05 | N04 | C10 | 179.7° | 180.0° |
| N03 | C05 | C12 | C14 | 179.2° | 180.0° |
| C05 | N03 | C06 | C19 | 179.1° | 174.9° |
| N03 | C05 | C12 | H22 | 0.8° | 0.0° |
| N04 | C05 | N03 | C06 | 176.7° | 4.8° |
| C05 | N04 | C10 | C08 | 0.9° | 0.0° |
| N04 | C05 | C12 | C14 | 0.3° | 0.3° |
| N04 | C05 | N03 | H20 | 3.3° | 174.9° |
| C05 | N04 | C10 | H21 | 179.1° | 179.9° |
| N04 | C05 | C12 | H22 | 179.7° | 179.7° |
| N03 | C06 | O07 | C19 | 177.7° | 180.0° |
| C06 | N03 | C05 | C12 | 3.8° | 174.9° |
| N03 | C06 | C19 | H29 | 177.9° | 0.0° |
| N03 | C06 | C19 | H28 | 57.9° | 120.0° |
| N03 | C06 | C19 | H30 | 62.1° | 120.0° |
| O07 | C06 | N03 | H20 | 178.9° | 174.6° |
| O07 | C06 | C19 | H29 | 0.0° | 180.0° |
| O07 | C06 | C19 | H28 | 120.0° | 60.0° |
| O07 | C06 | C19 | H30 | 120.0° | 60.0° |
| C08 | C01 | C02 | C09 | 150.4° | 98.6° |
| C01 | C08 | C10 | N04 | 179.8° | 180.0° |
| C01 | C08 | C10 | C14 | 179.1° | 179.8° |
| C01 | C08 | C14 | C12 | 179.6° | 180.0° |
| C01 | C08 | C10 | H21 | 0.2° | 0.0° |
| C01 | C08 | C14 | H23 | 0.4° | 0.2° |
| C02 | C09 | C15 | C16 | 179.8° | 179.8° |
| C02 | C09 | C15 | C17 | 178.8° | 180.0° |
| C02 | C09 | C16 | C18 | 179.0° | 180.0° |
| C02 | C09 | C15 | H24 | 1.2° | 0.0° |
| C02 | C09 | C16 | H25 | 0.9° | 0.0° |
| N04 | C10 | C08 | H21 | 180.0° | 179.9° |
| C10 | N04 | C05 | C12 | 0.3° | 0.3° |
| N04 | C10 | C08 | C14 | 1.1° | 0.3° |
| C10 | C08 | C14 | C12 | 0.5° | 0.2° |
| C10 | C08 | C14 | H23 | 179.5° | 180.0° |
| C05 | C12 | C14 | C08 | 0.2° | 0.0° |
| C05 | C12 | C14 | H22 | 180.0° | 180.0° |
| C12 | C05 | N03 | H20 | 176.2° | 5.4° |
| C05 | C12 | C14 | H23 | 179.8° | 179.8° |
| F13 | C11 | C17 | C18 | 178.5° | 179.7° |
| F13 | C11 | C17 | C15 | 178.2° | 180.0° |
| F13 | C11 | C18 | C16 | 178.4° | 180.0° |
| F13 | C11 | C17 | H26 | 1.8° | 0.0° |
| F13 | C11 | C18 | H27 | 1.6° | 0.1° |
| C08 | C14 | C12 | H23 | 180.0° | 179.8° |
| C14 | C08 | C10 | H21 | 178.9° | 179.8° |
| C08 | C14 | C12 | H22 | 179.8° | 180.0° |
| C09 | C15 | C17 | C11 | 0.7° | 0.0° |
| C09 | C15 | C17 | H24 | 180.0° | 180.0° |
| C15 | C09 | C16 | C18 | 0.8° | 0.2° |
| C15 | C09 | C16 | H25 | 179.3° | 179.7° |
| C09 | C15 | C17 | H26 | 179.3° | 180.0° |
| C16 | C09 | C15 | C17 | 1.0° | 0.3° |
| C09 | C16 | C18 | C11 | 0.3° | 0.1° |
| C09 | C16 | C18 | H25 | 180.0° | 180.0° |
| C16 | C09 | C15 | H24 | 179.0° | 179.8° |
| C09 | C16 | C18 | H27 | 179.7° | 179.9° |
| C11 | C17 | C15 | H26 | 180.0° | 180.0° |
| C17 | C11 | C18 | C16 | 0.1° | 0.4° |
| C11 | C17 | C15 | H24 | 179.3° | 179.9° |
| C17 | C11 | C18 | H27 | 180.0° | 179.8° |
| C15 | C17 | C11 | C18 | 0.3° | 0.3° |
| C11 | C18 | C16 | H27 | 180.0° | 179.9° |
| C11 | C18 | C16 | H25 | 179.7° | 179.9° |
| C18 | C11 | C17 | H26 | 179.7° | 179.7° |
| C19 | C06 | N03 | H20 | 0.9° | 5.4° |
| C06 | C19 | H29 | H28 | 120.0° | 120.0° |
| C06 | C19 | H29 | H30 | 120.0° | 120.0° |
| C06 | C19 | H28 | H30 | 120.0° | 120.1° |
| H24 | C15 | C17 | H26 | 0.7° | 0.0° |
| H25 | C16 | C18 | H27 | 0.2° | 0.1° |
| H29 | C19 | H28 | H30 | 120.0° | 119.9° |
| H22 | C12 | C14 | H23 | 0.2° | 0.2° |
