YBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| N7 | C10 | sing | 1.47Å | 1.44Å | |
| C8 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | C19 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | N26 | sing | 1.48Å | 1.50Å | |
| C21 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.48Å | |
| C23 | N24 | sing | 1.35Å | 1.39Å | |
| C23 | O25 | doub | 1.22Å | 1.27Å | |
| N24 | C29 | sing | 1.40Å | 1.47Å | |
| N26 | O27 | doub | 1.22Å | 1.23Å | |
| N26 | O28 | sing | 1.22Å | 1.20Å | |
| C29 | C30 | doub | 1.39Å | 1.43Å | Aromatic |
| C29 | C34 | sing | 1.39Å | 1.46Å | Aromatic |
| C30 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.45Å | Aromatic |
| C32 | C34 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H42 | sing | 1.08Å | 1.08Å | |
| C15 | H44 | sing | 1.08Å | 1.08Å | |
| C16 | H45 | sing | 1.08Å | 1.08Å | |
| C17 | H46 | sing | 1.08Å | 1.08Å | |
| C18 | H47 | sing | 1.08Å | 1.08Å | |
| C21 | H48 | sing | 1.08Å | 1.08Å | |
| C1 | H35 | sing | 1.08Å | 1.08Å | |
| C2 | H36 | sing | 1.08Å | 1.08Å | |
| C4 | H37 | sing | 1.08Å | 1.08Å | |
| C8 | H38 | sing | 1.08Å | 1.08Å | |
| C12 | H41 | sing | 1.08Å | 1.08Å | |
| C14 | H43 | sing | 1.08Å | 1.08Å | |
| N24 | H49 | sing | 0.97Å | 1.00Å | |
| C30 | H50 | sing | 1.08Å | 1.08Å | |
| C31 | H51 | sing | 1.08Å | 1.08Å | |
| C32 | H52 | sing | 1.08Å | 1.08Å | |
| C33 | H53 | sing | 1.08Å | 1.08Å | |
| C34 | H54 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.5° | 119.4° |
| C1 | C2 | N3 | 123.8° | 121.5° |
| C2 | C1 | H35 | 120.3° | 120.3° |
| C1 | C2 | H36 | 118.1° | 119.2° |
| C1 | C4 | C5 | 119.0° | 118.1° |
| C4 | C1 | H35 | 120.3° | 120.4° |
| C1 | C4 | H37 | 120.5° | 120.9° |
| C2 | N3 | C6 | 114.2° | 121.7° |
| N3 | C2 | H36 | 118.1° | 119.3° |
| N3 | C6 | C5 | 126.0° | 119.8° |
| N3 | C6 | N7 | 125.6° | 133.0° |
| C4 | C5 | C6 | 117.5° | 119.6° |
| C4 | C5 | C9 | 135.6° | 134.2° |
| C5 | C4 | H37 | 120.5° | 121.0° |
| C6 | C5 | C9 | 106.9° | 106.2° |
| C5 | C6 | N7 | 108.4° | 107.2° |
| C5 | C9 | C8 | 107.1° | 106.5° |
| C5 | C9 | C19 | 125.9° | 126.8° |
| C6 | N7 | C8 | 108.7° | 110.4° |
| C6 | N7 | C10 | 123.5° | 124.8° |
| C8 | N7 | C10 | 127.8° | 124.8° |
| N7 | C8 | C9 | 109.0° | 109.8° |
| N7 | C8 | H38 | 125.5° | 125.1° |
| N7 | C10 | C11 | 111.0° | 109.5° |
| N7 | C10 | H39 | 109.1° | 109.5° |
| N7 | C10 | H40 | 109.1° | 109.5° |
| C8 | C9 | C19 | 127.1° | 126.8° |
| C9 | C8 | H38 | 125.5° | 125.1° |
| C9 | C19 | C18 | 120.3° | 120.0° |
| C9 | C19 | C20 | 122.3° | 119.9° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | C16 | 118.8° | 120.0° |
| C11 | C10 | H39 | 109.1° | 109.4° |
| C11 | C10 | H40 | 109.1° | 109.4° |
| C12 | C11 | C16 | 121.6° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H41 | 119.8° | 120.0° |
| C11 | C16 | C15 | 119.1° | 120.0° |
| C11 | C16 | H45 | 120.5° | 120.0° |
| C12 | C13 | C14 | 118.8° | 120.0° |
| C12 | C13 | H42 | 120.6° | 120.0° |
| C13 | C12 | H41 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H42 | 120.6° | 120.0° |
| C13 | C14 | H43 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H44 | 120.1° | 120.0° |
| C15 | C14 | H43 | 119.9° | 120.0° |
| C16 | C15 | H44 | 120.1° | 119.9° |
| C15 | C16 | H45 | 120.4° | 120.0° |
| C18 | C17 | C22 | 118.7° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | H46 | 120.7° | 120.0° |
| C17 | C18 | H47 | 119.8° | 120.0° |
| C17 | C22 | C21 | 121.8° | 120.0° |
| C17 | C22 | C23 | 125.7° | 120.0° |
| C22 | C17 | H46 | 120.6° | 120.0° |
| C18 | C19 | C20 | 117.4° | 120.0° |
| C19 | C18 | H47 | 119.8° | 119.9° |
| C19 | C20 | C21 | 122.4° | 120.0° |
| C19 | C20 | N26 | 124.2° | 120.0° |
| C21 | C20 | N26 | 113.4° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C20 | C21 | H48 | 120.4° | 120.0° |
| C20 | N26 | O27 | 120.2° | 120.0° |
| C20 | N26 | O28 | 117.2° | 120.0° |
| C21 | C22 | C23 | 112.4° | 120.0° |
| C22 | C21 | H48 | 120.3° | 120.0° |
| C22 | C23 | N24 | 119.5° | 120.0° |
| C22 | C23 | O25 | 119.0° | 119.9° |
| N24 | C23 | O25 | 121.5° | 120.0° |
| C23 | N24 | C29 | 120.1° | 120.0° |
| C23 | N24 | H49 | 119.9° | 120.0° |
| N24 | C29 | C30 | 119.8° | 120.1° |
| N24 | C29 | C34 | 119.5° | 120.1° |
| C29 | N24 | H49 | 120.0° | 120.0° |
| O27 | N26 | O28 | 122.5° | 120.0° |
| C30 | C29 | C34 | 120.6° | 119.8° |
| C29 | C30 | C33 | 119.1° | 119.9° |
| C29 | C30 | H50 | 120.5° | 120.0° |
| C29 | C34 | C32 | 119.6° | 119.9° |
| C29 | C34 | H54 | 120.2° | 120.0° |
| C30 | C33 | C31 | 120.6° | 120.1° |
| C33 | C30 | H50 | 120.4° | 120.1° |
| C30 | C33 | H53 | 119.7° | 119.9° |
| C32 | C31 | C33 | 120.9° | 120.2° |
| C31 | C32 | C34 | 119.2° | 120.0° |
| C32 | C31 | H51 | 119.6° | 119.9° |
| C31 | C32 | H52 | 120.4° | 120.0° |
| C33 | C31 | H51 | 119.6° | 120.0° |
| C31 | C33 | H53 | 119.7° | 120.0° |
| C34 | C32 | H52 | 120.4° | 120.0° |
| C32 | C34 | H54 | 120.2° | 120.0° |
| H39 | C10 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H35 | 180.0° | 179.9° |
| C1 | C2 | N3 | H36 | 180.0° | 179.9° |
| C1 | C2 | N3 | C6 | 1.7° | 0.0° |
| C2 | C1 | C4 | C5 | 0.9° | 0.1° |
| C2 | C1 | C4 | H37 | 179.0° | 179.9° |
| C4 | C1 | C2 | N3 | 0.6° | 0.1° |
| C1 | C4 | C5 | H37 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 1.2° | 0.0° |
| C1 | C4 | C5 | C9 | 178.4° | 179.9° |
| C4 | C1 | C2 | H36 | 179.4° | 180.0° |
| C2 | N3 | C6 | C5 | 1.4° | 0.1° |
| C2 | N3 | C6 | N7 | 177.5° | 180.0° |
| N3 | C2 | C1 | H35 | 179.4° | 179.8° |
| N3 | C6 | C5 | C4 | 0.0° | 0.1° |
| N3 | C6 | C5 | N7 | 179.1° | 179.9° |
| N3 | C6 | C5 | C9 | 179.7° | 180.0° |
| N3 | C6 | N7 | C8 | 179.9° | 179.9° |
| N3 | C6 | N7 | C10 | 0.8° | 0.0° |
| C6 | N3 | C2 | H36 | 178.3° | 180.0° |
| C4 | C5 | C6 | C9 | 179.7° | 180.0° |
| C4 | C5 | C6 | N7 | 179.1° | 180.0° |
| C4 | C5 | C9 | C8 | 179.4° | 180.0° |
| C4 | C5 | C9 | C19 | 1.2° | 0.1° |
| C5 | C4 | C1 | H35 | 179.1° | 179.8° |
| C5 | C6 | N7 | C8 | 0.8° | 0.0° |
| C5 | C6 | N7 | C10 | 178.3° | 179.9° |
| C6 | C5 | C9 | C8 | 0.2° | 0.0° |
| C6 | C5 | C9 | C19 | 179.2° | 179.9° |
| C6 | C5 | C4 | H37 | 178.8° | 179.9° |
| C9 | C5 | C6 | N7 | 0.6° | 0.0° |
| C5 | C9 | C8 | N7 | 0.3° | 0.0° |
| C5 | C9 | C8 | C19 | 179.4° | 179.9° |
| C5 | C9 | C19 | C18 | 39.3° | 115.0° |
| C5 | C9 | C19 | C20 | 141.4° | 65.0° |
| C9 | C5 | C4 | H37 | 1.7° | 0.1° |
| C5 | C9 | C8 | H38 | 179.7° | 180.0° |
| C6 | N7 | C8 | C10 | 179.0° | 180.0° |
| C6 | N7 | C8 | C9 | 0.7° | 0.0° |
| C6 | N7 | C10 | C11 | 87.7° | 85.0° |
| C6 | N7 | C10 | H39 | 152.1° | 35.0° |
| C6 | N7 | C10 | H40 | 32.5° | 155.0° |
| C6 | N7 | C8 | H38 | 179.3° | 180.0° |
| N7 | C8 | C9 | H38 | 180.0° | 180.0° |
| N7 | C8 | C9 | C19 | 179.7° | 179.9° |
| C8 | N7 | C10 | C11 | 93.4° | 95.0° |
| C8 | N7 | C10 | H39 | 26.8° | 145.0° |
| C8 | N7 | C10 | H40 | 146.4° | 24.9° |
| C10 | N7 | C8 | C9 | 178.4° | 180.0° |
| N7 | C10 | C11 | H39 | 120.2° | 120.0° |
| N7 | C10 | C11 | H40 | 120.2° | 120.0° |
| N7 | C10 | C11 | C12 | 89.0° | 89.9° |
| N7 | C10 | C11 | C16 | 93.6° | 89.7° |
| N7 | C10 | H39 | H40 | 119.3° | 120.1° |
| C10 | N7 | C8 | H38 | 1.6° | 0.0° |
| C8 | C9 | C19 | C18 | 140.0° | 64.9° |
| C8 | C9 | C19 | C20 | 39.3° | 115.1° |
| C9 | C19 | C18 | C17 | 178.9° | 179.9° |
| C9 | C19 | C18 | C20 | 179.4° | 180.0° |
| C9 | C19 | C20 | C21 | 179.0° | 180.0° |
| C9 | C19 | C20 | N26 | 0.3° | 0.0° |
| C9 | C19 | C18 | H47 | 1.1° | 0.0° |
| C19 | C9 | C8 | H38 | 0.3° | 0.1° |
| C10 | C11 | C12 | C16 | 177.3° | 179.6° |
| C10 | C11 | C12 | C13 | 175.9° | 180.0° |
| C10 | C11 | C16 | C15 | 177.4° | 180.0° |
| C11 | C10 | H39 | H40 | 119.3° | 120.0° |
| C10 | C11 | C16 | H45 | 2.6° | 0.1° |
| C10 | C11 | C12 | H41 | 4.0° | 0.1° |
| C11 | C12 | C13 | H41 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.9° | 0.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.3° |
| C12 | C11 | C10 | H39 | 150.8° | 150.0° |
| C12 | C11 | C10 | H40 | 31.2° | 30.1° |
| C11 | C12 | C13 | H42 | 178.1° | 179.6° |
| C12 | C11 | C16 | H45 | 180.0° | 179.7° |
| C16 | C11 | C12 | C13 | 1.4° | 0.4° |
| C11 | C16 | C15 | C14 | 0.9° | 0.0° |
| C11 | C16 | C15 | H45 | 180.0° | 180.0° |
| C16 | C11 | C10 | H39 | 26.7° | 30.3° |
| C16 | C11 | C10 | H40 | 146.2° | 150.3° |
| C11 | C16 | C15 | H44 | 179.1° | 180.0° |
| C16 | C11 | C12 | H41 | 178.6° | 179.7° |
| C12 | C13 | C14 | H42 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 1.0° | 0.3° |
| C12 | C13 | C14 | H43 | 179.0° | 179.7° |
| C13 | C14 | C15 | H43 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.4° |
| C13 | C14 | C15 | H44 | 179.6° | 179.7° |
| C14 | C13 | C12 | H41 | 178.1° | 180.0° |
| C14 | C15 | C16 | H44 | 180.0° | 179.9° |
| C15 | C14 | C13 | H42 | 179.0° | 180.0° |
| C14 | C15 | C16 | H45 | 179.1° | 179.9° |
| C16 | C15 | C14 | H43 | 179.6° | 179.7° |
| C18 | C17 | C22 | H46 | 180.0° | 179.8° |
| C17 | C18 | C19 | H47 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | C22 | C21 | 1.4° | 0.0° |
| C18 | C17 | C22 | C23 | 174.6° | 180.0° |
| C22 | C17 | C18 | C19 | 0.4° | 0.1° |
| C17 | C22 | C21 | C20 | 1.5° | 0.0° |
| C17 | C22 | C21 | C23 | 176.5° | 180.0° |
| C17 | C22 | C23 | N24 | 40.9° | 0.0° |
| C17 | C22 | C23 | O25 | 137.3° | 180.0° |
| C22 | C17 | C18 | H47 | 179.6° | 180.0° |
| C17 | C22 | C21 | H48 | 178.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | N26 | 179.7° | 180.0° |
| C19 | C18 | C17 | H46 | 179.6° | 179.8° |
| C19 | C20 | C21 | N26 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.0° |
| C19 | C20 | N26 | O27 | 108.4° | 180.0° |
| C19 | C20 | N26 | O28 | 74.0° | 0.0° |
| C20 | C19 | C18 | H47 | 179.6° | 180.0° |
| C19 | C20 | C21 | H48 | 179.4° | 180.0° |
| C20 | C21 | C22 | H48 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 175.0° | 180.0° |
| C21 | C20 | N26 | O27 | 71.0° | 0.0° |
| C21 | C20 | N26 | O28 | 106.7° | 180.0° |
| N26 | C20 | C21 | C22 | 178.8° | 180.0° |
| C20 | N26 | O27 | O28 | 177.5° | 179.9° |
| N26 | C20 | C21 | H48 | 1.2° | 0.0° |
| C21 | C22 | C23 | N24 | 142.8° | 180.0° |
| C21 | C22 | C23 | O25 | 39.1° | 0.0° |
| C21 | C22 | C17 | H46 | 178.6° | 179.8° |
| C22 | C23 | N24 | O25 | 178.1° | 180.0° |
| C22 | C23 | N24 | C29 | 178.0° | 174.8° |
| C23 | C22 | C17 | H46 | 5.4° | 0.2° |
| C23 | C22 | C21 | H48 | 5.0° | 0.0° |
| C22 | C23 | N24 | H49 | 2.0° | 5.3° |
| C23 | N24 | C29 | H49 | 180.0° | 180.0° |
| C23 | N24 | C29 | C30 | 73.1° | 146.8° |
| C23 | N24 | C29 | C34 | 103.6° | 33.5° |
| O25 | C23 | N24 | C29 | 3.9° | 5.3° |
| O25 | C23 | N24 | H49 | 176.1° | 174.7° |
| N24 | C29 | C30 | C34 | 176.7° | 179.7° |
| N24 | C29 | C30 | C33 | 176.1° | 180.0° |
| N24 | C29 | C34 | C32 | 175.8° | 180.0° |
| N24 | C29 | C30 | H50 | 3.9° | 0.1° |
| N24 | C29 | C34 | H54 | 4.2° | 0.0° |
| C29 | C30 | C33 | H50 | 180.0° | 179.9° |
| C29 | C30 | C33 | C31 | 0.2° | 0.0° |
| C30 | C29 | C34 | C32 | 1.0° | 0.3° |
| C30 | C29 | N24 | H49 | 106.9° | 33.2° |
| C29 | C30 | C33 | H53 | 179.9° | 180.0° |
| C30 | C29 | C34 | H54 | 179.0° | 179.7° |
| C34 | C29 | C30 | C33 | 0.6° | 0.3° |
| C29 | C34 | C32 | C31 | 0.5° | 0.0° |
| C29 | C34 | C32 | H54 | 180.0° | 180.0° |
| C34 | C29 | N24 | H49 | 76.3° | 146.5° |
| C34 | C29 | C30 | H50 | 179.3° | 179.8° |
| C29 | C34 | C32 | H52 | 179.5° | 179.7° |
| C30 | C33 | C31 | C32 | 0.6° | 0.3° |
| C30 | C33 | C31 | H53 | 180.0° | 180.0° |
| C30 | C33 | C31 | H51 | 179.4° | 179.9° |
| C32 | C31 | C33 | H51 | 180.0° | 179.6° |
| C31 | C32 | C34 | H52 | 180.0° | 179.7° |
| C32 | C31 | C33 | H53 | 179.4° | 179.7° |
| C31 | C32 | C34 | H54 | 179.5° | 180.0° |
| C33 | C31 | C32 | C34 | 0.3° | 0.3° |
| C31 | C33 | C30 | H50 | 179.8° | 179.9° |
| C33 | C31 | C32 | H52 | 179.7° | 180.0° |
| C34 | C32 | C31 | H51 | 179.7° | 179.9° |
| H42 | C13 | C12 | H41 | 1.9° | 0.3° |
| H42 | C13 | C14 | H43 | 1.0° | 0.1° |
| H44 | C15 | C16 | H45 | 0.9° | 0.0° |
| H44 | C15 | C14 | H43 | 0.4° | 0.2° |
| H46 | C17 | C18 | H47 | 0.4° | 0.2° |
| H35 | C1 | C2 | H36 | 0.6° | 0.2° |
| H35 | C1 | C4 | H37 | 0.9° | 0.1° |
| H50 | C30 | C33 | H53 | 0.1° | 0.1° |
| H51 | C31 | C32 | H52 | 0.3° | 0.4° |
| H51 | C31 | C33 | H53 | 0.6° | 0.1° |
| H52 | C32 | C34 | H54 | 0.4° | 0.3° |
