LI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N21 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.49Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.40Å | 1.42Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| N15 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.34Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.47Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| N21 | C26 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | O24 | sing | 1.43Å | 1.44Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.4° | 119.9° |
| F1 | C2 | C7 | 120.2° | 119.9° |
| C3 | C2 | C7 | 120.4° | 120.2° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | C7 | C6 | 120.0° | 120.0° |
| C2 | C7 | H7 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | N21 | 119.9° | 119.9° |
| C5 | C4 | N21 | 121.4° | 120.1° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | N21 | C22 | 117.1° | 106.8° |
| C4 | N21 | C26 | 115.4° | 106.7° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.4° | 119.7° |
| C5 | C6 | C8 | 118.5° | 120.1° |
| C7 | C6 | C8 | 122.1° | 120.1° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C6 | C8 | O9 | 118.7° | 120.0° |
| C6 | C8 | N10 | 119.1° | 120.0° |
| O9 | C8 | N10 | 122.2° | 120.0° |
| C8 | N10 | C11 | 124.4° | 120.0° |
| C8 | N10 | H10 | 117.8° | 120.0° |
| C11 | N10 | H10 | 117.8° | 120.0° |
| N10 | C11 | C12 | 121.9° | 119.9° |
| N10 | C11 | C20 | 118.6° | 119.9° |
| C12 | C11 | C20 | 119.5° | 120.2° |
| C11 | C12 | C13 | 121.3° | 120.6° |
| C11 | C12 | H12 | 119.3° | 119.7° |
| C11 | C20 | C19 | 119.8° | 119.6° |
| C11 | C20 | H20 | 120.1° | 120.2° |
| C13 | C12 | H12 | 119.3° | 119.7° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | N15 | 133.8° | 133.3° |
| C13 | C14 | C19 | 119.1° | 119.5° |
| N15 | C14 | C19 | 107.1° | 107.1° |
| C14 | N15 | C17 | 109.6° | 109.9° |
| C14 | N15 | H15 | 125.1° | 125.1° |
| C14 | C19 | C18 | 105.8° | 106.1° |
| C14 | C19 | C20 | 120.4° | 120.0° |
| C17 | N15 | H15 | 125.2° | 125.1° |
| N15 | C17 | C18 | 109.8° | 109.9° |
| N15 | C17 | H17 | 125.1° | 125.0° |
| C18 | C17 | H17 | 125.1° | 125.0° |
| C17 | C18 | C19 | 107.7° | 107.0° |
| C17 | C18 | H18 | 126.1° | 126.5° |
| C19 | C18 | H18 | 126.1° | 126.5° |
| C18 | C19 | C20 | 133.8° | 133.9° |
| C19 | C20 | H20 | 120.1° | 120.2° |
| C22 | N21 | C26 | 112.1° | 106.6° |
| N21 | C22 | C23 | 108.6° | 109.6° |
| N21 | C22 | H221 | 110.0° | 109.4° |
| N21 | C22 | H222 | 109.8° | 109.4° |
| N21 | C26 | C25 | 107.4° | 109.6° |
| N21 | C26 | H261 | 110.6° | 109.5° |
| N21 | C26 | H262 | 110.2° | 109.5° |
| C23 | C22 | H221 | 110.0° | 109.5° |
| C23 | C22 | H222 | 109.7° | 109.4° |
| C22 | C23 | O24 | 110.7° | 109.7° |
| C22 | C23 | H231 | 108.8° | 109.5° |
| C22 | C23 | H232 | 109.1° | 109.4° |
| H221 | C22 | H222 | 108.8° | 109.5° |
| O24 | C23 | H231 | 108.8° | 109.5° |
| O24 | C23 | H232 | 109.1° | 109.4° |
| C23 | O24 | C25 | 109.6° | 107.2° |
| H231 | C23 | H232 | 110.4° | 109.4° |
| O24 | C25 | C26 | 108.3° | 109.7° |
| O24 | C25 | H251 | 110.1° | 109.5° |
| O24 | C25 | H252 | 109.9° | 109.4° |
| C26 | C25 | H251 | 110.1° | 109.4° |
| C26 | C25 | H252 | 109.8° | 109.5° |
| C25 | C26 | H261 | 110.6° | 109.4° |
| C25 | C26 | H262 | 110.1° | 109.5° |
| H251 | C25 | H252 | 108.6° | 109.4° |
| H261 | C26 | H262 | 108.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.9° | 179.7° |
| F1 | C2 | C3 | C4 | 178.7° | 180.0° |
| F1 | C2 | C3 | H3 | 1.3° | 0.0° |
| F1 | C2 | C7 | C6 | 179.3° | 179.7° |
| F1 | C2 | C7 | H7 | 0.7° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | N21 | 179.1° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.6° |
| C3 | C2 | C7 | H7 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 1.2° | 0.3° |
| C7 | C2 | C3 | H3 | 178.8° | 179.7° |
| C2 | C7 | C6 | C5 | 0.5° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.4° |
| C2 | C7 | C6 | C8 | 178.9° | 179.7° |
| C3 | C4 | C5 | N21 | 177.4° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C3 | C4 | N21 | C22 | 177.6° | 0.0° |
| C3 | C4 | N21 | C26 | 42.3° | 113.8° |
| H3 | C3 | C4 | C5 | 178.3° | 180.0° |
| H3 | C3 | C4 | N21 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.3° |
| C4 | C5 | C6 | C8 | 179.5° | 180.0° |
| C5 | C4 | N21 | C22 | 5.0° | 180.0° |
| C5 | C4 | N21 | C26 | 140.3° | 66.2° |
| N21 | C4 | C5 | C6 | 179.0° | 180.0° |
| N21 | C4 | C5 | H5 | 1.0° | 0.0° |
| C4 | N21 | C22 | C26 | 136.7° | 113.8° |
| C4 | N21 | C22 | C23 | 168.3° | 173.1° |
| C4 | N21 | C22 | H221 | 47.9° | 53.0° |
| C4 | N21 | C22 | H222 | 71.8° | 66.9° |
| C4 | N21 | C26 | C25 | 163.9° | 173.1° |
| C4 | N21 | C26 | H261 | 75.3° | 66.9° |
| C4 | N21 | C26 | H262 | 43.9° | 53.0° |
| C5 | C6 | C7 | C8 | 178.4° | 179.7° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C5 | C6 | C8 | O9 | 20.1° | 0.0° |
| C5 | C6 | C8 | N10 | 157.2° | 180.0° |
| H5 | C5 | C6 | C7 | 179.0° | 179.7° |
| H5 | C5 | C6 | C8 | 0.5° | 0.0° |
| C7 | C6 | C8 | O9 | 161.4° | 179.7° |
| C7 | C6 | C8 | N10 | 21.2° | 0.3° |
| C8 | C6 | C7 | H7 | 1.0° | 0.3° |
| C6 | C8 | O9 | N10 | 177.3° | 180.0° |
| C6 | C8 | N10 | C11 | 178.2° | 174.5° |
| C6 | C8 | N10 | H10 | 1.8° | 5.5° |
| O9 | C8 | N10 | C11 | 0.9° | 5.5° |
| O9 | C8 | N10 | H10 | 179.1° | 174.4° |
| C8 | N10 | C11 | H10 | 180.0° | 180.0° |
| C8 | N10 | C11 | C12 | 48.7° | 146.6° |
| C8 | N10 | C11 | C20 | 132.7° | 33.6° |
| N10 | C11 | C12 | C20 | 178.6° | 179.8° |
| N10 | C11 | C12 | C13 | 180.0° | 180.0° |
| N10 | C11 | C12 | H12 | 0.1° | 0.1° |
| N10 | C11 | C20 | C19 | 179.5° | 179.7° |
| N10 | C11 | C20 | H20 | 0.6° | 0.2° |
| H10 | N10 | C11 | C12 | 131.3° | 33.4° |
| H10 | N10 | C11 | C20 | 47.3° | 146.5° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H13 | 179.1° | 180.0° |
| C12 | C11 | C20 | C19 | 0.8° | 0.4° |
| C12 | C11 | C20 | H20 | 179.2° | 179.6° |
| C20 | C11 | C12 | C13 | 1.4° | 0.2° |
| C20 | C11 | C12 | H12 | 178.7° | 179.8° |
| C11 | C20 | C19 | C14 | 0.1° | 0.5° |
| C11 | C20 | C19 | C18 | 179.9° | 179.8° |
| C11 | C20 | C19 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 179.4° | 180.0° |
| C12 | C13 | C14 | C19 | 0.0° | 0.1° |
| H12 | C12 | C13 | C14 | 179.1° | 180.0° |
| H12 | C12 | C13 | H13 | 0.9° | 0.1° |
| C13 | C14 | N15 | C19 | 179.5° | 179.9° |
| C13 | C14 | N15 | C17 | 179.8° | 179.9° |
| C13 | C14 | N15 | H15 | 0.1° | 0.0° |
| C13 | C14 | C19 | C18 | 179.6° | 179.9° |
| C13 | C14 | C19 | C20 | 0.6° | 0.3° |
| H13 | C13 | C14 | N15 | 0.6° | 0.0° |
| H13 | C13 | C14 | C19 | 180.0° | 179.9° |
| C14 | N15 | C17 | H15 | 180.0° | 180.0° |
| C14 | N15 | C17 | C18 | 0.6° | 0.0° |
| C14 | N15 | C17 | H17 | 179.4° | 180.0° |
| N15 | C14 | C19 | C18 | 0.1° | 0.0° |
| N15 | C14 | C19 | C20 | 179.9° | 179.8° |
| C19 | C14 | N15 | C17 | 0.4° | 0.0° |
| C19 | C14 | N15 | H15 | 179.6° | 180.0° |
| C14 | C19 | C18 | C17 | 0.3° | 0.0° |
| C14 | C19 | C18 | C20 | 179.8° | 179.7° |
| C14 | C19 | C18 | H18 | 179.7° | 180.0° |
| C14 | C19 | C20 | H20 | 179.8° | 179.6° |
| N15 | C17 | C18 | H17 | 180.0° | 180.0° |
| N15 | C17 | C18 | C19 | 0.5° | 0.0° |
| N15 | C17 | C18 | H18 | 179.5° | 180.0° |
| H15 | N15 | C17 | C18 | 179.4° | 180.0° |
| H15 | N15 | C17 | H17 | 0.6° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 179.5° | 179.7° |
| H17 | C17 | C18 | C19 | 179.5° | 180.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| C18 | C19 | C20 | H20 | 0.1° | 0.1° |
| H18 | C18 | C19 | C20 | 0.5° | 0.3° |
| N21 | C22 | C23 | H221 | 120.3° | 120.0° |
| N21 | C22 | C23 | H222 | 120.0° | 120.0° |
| N21 | C22 | H221 | H222 | 120.3° | 119.9° |
| N21 | C22 | C23 | O24 | 55.6° | 62.8° |
| N21 | C22 | C23 | H231 | 63.9° | 177.1° |
| N21 | C22 | C23 | H232 | 175.7° | 57.2° |
| C22 | N21 | C26 | C25 | 58.6° | 59.2° |
| C22 | N21 | C26 | H261 | 62.2° | 179.3° |
| C22 | N21 | C26 | H262 | 178.6° | 60.8° |
| C26 | N21 | C22 | C23 | 55.0° | 59.2° |
| C26 | N21 | C22 | H221 | 175.4° | 60.8° |
| C26 | N21 | C22 | H222 | 65.0° | 179.2° |
| N21 | C26 | C25 | O24 | 62.5° | 62.8° |
| N21 | C26 | C25 | H261 | 120.8° | 120.1° |
| N21 | C26 | C25 | H262 | 120.0° | 120.0° |
| N21 | C26 | C25 | H251 | 58.0° | 177.1° |
| N21 | C26 | C25 | H252 | 177.5° | 57.3° |
| N21 | C26 | H261 | H262 | 120.6° | 119.9° |
| C23 | C22 | H221 | H222 | 120.2° | 120.0° |
| C22 | C23 | O24 | H231 | 119.5° | 120.1° |
| C22 | C23 | O24 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 119.7° | 119.9° |
| C22 | C23 | O24 | C25 | 62.3° | 63.1° |
| H221 | C22 | C23 | O24 | 176.0° | 57.2° |
| H221 | C22 | C23 | H231 | 56.5° | 62.9° |
| H221 | C22 | C23 | H232 | 64.0° | 177.2° |
| H222 | C22 | C23 | O24 | 64.4° | 177.2° |
| H222 | C22 | C23 | H231 | 176.1° | 57.1° |
| H222 | C22 | C23 | H232 | 55.7° | 62.8° |
| O24 | C23 | H231 | H232 | 119.7° | 119.8° |
| C23 | O24 | C25 | C26 | 65.3° | 63.1° |
| C23 | O24 | C25 | H251 | 55.1° | 176.9° |
| C23 | O24 | C25 | H252 | 174.7° | 57.0° |
| H231 | C23 | O24 | C25 | 57.2° | 176.8° |
| H232 | C23 | O24 | C25 | 177.7° | 56.9° |
| O24 | C25 | C26 | H251 | 120.5° | 120.1° |
| O24 | C25 | C26 | H252 | 120.0° | 120.1° |
| O24 | C25 | H251 | H252 | 120.4° | 119.9° |
| O24 | C25 | C26 | H261 | 58.3° | 177.1° |
| O24 | C25 | C26 | H262 | 177.6° | 57.2° |
| C26 | C25 | H251 | H252 | 120.3° | 119.9° |
| C25 | C26 | H261 | H262 | 120.5° | 119.9° |
| H251 | C25 | C26 | H261 | 178.8° | 57.0° |
| H251 | C25 | C26 | H262 | 62.0° | 62.9° |
| H252 | C25 | C26 | H261 | 61.7° | 62.8° |
| H252 | C25 | C26 | H262 | 57.5° | 177.3° |
