LI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | O10 | sing | 1.36Å | 1.37Å | |
| C4 | N12 | sing | 1.39Å | 1.38Å | |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | C9 | sing | 1.43Å | 1.45Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| C13 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.42Å | 1.44Å | Aromatic |
| C15 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C9 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.36Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 119.3° |
| C2 | C1 | H1 | 120.3° | 120.3° |
| C1 | C2 | C3 | 118.5° | 118.5° |
| C1 | C2 | H2 | 120.8° | 120.8° |
| C6 | C1 | H1 | 120.3° | 120.4° |
| C1 | C6 | N3 | 120.8° | 121.0° |
| C1 | C6 | H6 | 119.6° | 119.5° |
| C3 | C2 | H2 | 120.7° | 120.8° |
| C2 | C3 | C4 | 118.7° | 119.0° |
| C2 | C3 | O10 | 121.9° | 120.5° |
| C4 | C3 | O10 | 119.5° | 120.5° |
| C3 | C4 | N12 | 119.3° | 119.7° |
| C3 | C4 | N3 | 121.0° | 120.5° |
| C3 | O10 | C9 | 111.9° | 106.8° |
| N12 | C4 | N3 | 119.7° | 119.7° |
| C4 | N12 | H121 | 109.5° | 120.0° |
| C4 | N12 | H122 | 109.5° | 120.0° |
| C4 | N3 | C6 | 121.6° | 121.6° |
| N3 | C6 | H6 | 119.6° | 119.5° |
| O10 | C9 | C23 | 105.7° | 109.5° |
| O10 | C9 | H9C1 | 111.6° | 109.5° |
| O10 | C9 | H9C2 | 110.7° | 109.5° |
| H121 | N12 | H122 | 109.4° | 120.0° |
| C15 | C13 | C19 | 119.2° | 119.6° |
| C15 | C13 | H13 | 120.4° | 120.2° |
| C13 | C15 | C16 | 119.6° | 119.3° |
| C13 | C15 | C23 | 120.8° | 121.3° |
| C19 | C13 | H13 | 120.4° | 120.2° |
| C13 | C19 | C18 | 120.9° | 121.0° |
| C13 | C19 | H19 | 119.6° | 119.5° |
| C16 | C15 | C23 | 119.6° | 119.4° |
| C15 | C16 | C17 | 119.0° | 119.4° |
| C15 | C16 | C26 | 119.5° | 119.3° |
| C15 | C23 | C24 | 119.0° | 119.7° |
| C15 | C23 | C9 | 119.7° | 120.2° |
| C17 | C16 | C26 | 121.5° | 121.2° |
| C16 | C17 | C18 | 118.2° | 119.6° |
| C16 | C17 | H17 | 120.9° | 120.2° |
| C16 | C26 | C25 | 118.9° | 119.7° |
| C16 | C26 | H26 | 120.5° | 120.2° |
| C18 | C17 | H17 | 120.9° | 120.2° |
| C17 | C18 | C19 | 123.2° | 121.0° |
| C17 | C18 | H18 | 118.4° | 119.5° |
| C19 | C18 | H18 | 118.4° | 119.5° |
| C18 | C19 | H19 | 119.6° | 119.5° |
| C24 | C23 | C9 | 121.2° | 120.1° |
| C23 | C24 | C25 | 121.0° | 121.0° |
| C23 | C24 | H24 | 119.5° | 119.5° |
| C23 | C9 | H9C1 | 111.6° | 109.4° |
| C23 | C9 | H9C2 | 110.8° | 109.5° |
| C25 | C24 | H24 | 119.5° | 119.5° |
| C24 | C25 | C26 | 121.9° | 121.0° |
| C24 | C25 | H25 | 119.0° | 119.5° |
| C26 | C25 | H25 | 119.0° | 119.5° |
| C25 | C26 | H26 | 120.5° | 120.1° |
| H9C1 | C9 | H9C2 | 106.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.6° |
| C1 | C2 | C3 | O10 | 179.7° | 180.0° |
| C2 | C1 | C6 | N3 | 0.9° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.3° |
| C6 | C1 | C2 | H2 | 178.3° | 180.0° |
| C1 | C6 | N3 | C4 | 0.6° | 0.0° |
| C1 | C6 | N3 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 178.3° | 179.8° |
| H1 | C1 | C2 | H2 | 1.7° | 0.1° |
| H1 | C1 | C6 | N3 | 179.2° | 179.9° |
| H1 | C1 | C6 | H6 | 0.8° | 0.1° |
| C2 | C3 | C4 | O10 | 178.6° | 179.5° |
| C2 | C3 | C4 | N12 | 178.8° | 179.7° |
| C2 | C3 | C4 | N3 | 0.2° | 0.5° |
| C2 | C3 | O10 | C9 | 38.5° | 0.0° |
| H2 | C2 | C3 | C4 | 178.8° | 179.8° |
| H2 | C2 | C3 | O10 | 0.3° | 0.3° |
| C3 | C4 | N12 | N3 | 178.6° | 179.8° |
| C3 | C4 | N3 | C6 | 1.1° | 0.2° |
| C4 | C3 | O10 | C9 | 142.9° | 179.5° |
| C3 | C4 | N12 | H121 | 144.7° | 179.8° |
| C3 | C4 | N12 | H122 | 95.3° | 0.5° |
| O10 | C3 | C4 | N12 | 0.2° | 0.2° |
| O10 | C3 | C4 | N3 | 178.4° | 180.0° |
| C3 | O10 | C9 | C23 | 156.8° | 180.0° |
| C3 | O10 | C9 | H9C1 | 81.8° | 60.0° |
| C3 | O10 | C9 | H9C2 | 36.7° | 60.0° |
| N12 | C4 | N3 | C6 | 179.7° | 180.0° |
| C4 | N12 | H121 | H122 | 120.0° | 179.8° |
| C4 | N3 | C6 | H6 | 179.4° | 180.0° |
| N3 | C4 | N12 | H121 | 36.6° | 0.0° |
| N3 | C4 | N12 | H122 | 83.4° | 179.7° |
| O10 | C9 | C23 | C15 | 81.5° | 179.8° |
| O10 | C9 | C23 | C24 | 96.5° | 0.0° |
| O10 | C9 | C23 | H9C1 | 121.4° | 120.0° |
| O10 | C9 | C23 | H9C2 | 120.0° | 120.0° |
| O10 | C9 | H9C1 | H9C2 | 121.0° | 120.0° |
| C15 | C13 | C19 | H13 | 180.0° | 179.6° |
| C13 | C15 | C16 | C23 | 179.7° | 179.2° |
| C13 | C15 | C16 | C17 | 0.0° | 0.6° |
| C13 | C15 | C16 | C26 | 179.4° | 179.7° |
| C15 | C13 | C19 | C18 | 0.2° | 0.4° |
| C15 | C13 | C19 | H19 | 179.8° | 179.7° |
| C13 | C15 | C23 | C24 | 179.6° | 179.7° |
| C13 | C15 | C23 | C9 | 1.5° | 0.5° |
| C19 | C13 | C15 | C16 | 0.3° | 0.6° |
| C19 | C13 | C15 | C23 | 180.0° | 179.8° |
| C13 | C19 | C18 | C17 | 0.2° | 0.1° |
| C13 | C19 | C18 | H19 | 180.0° | 179.9° |
| C13 | C19 | C18 | H18 | 179.8° | 180.0° |
| H13 | C13 | C15 | C16 | 179.7° | 179.8° |
| H13 | C13 | C15 | C23 | 0.0° | 0.6° |
| H13 | C13 | C19 | C18 | 179.8° | 180.0° |
| H13 | C13 | C19 | H19 | 0.2° | 0.1° |
| C15 | C16 | C17 | C26 | 179.4° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C15 | C16 | C17 | H17 | 179.7° | 179.8° |
| C16 | C15 | C23 | C24 | 0.1° | 0.5° |
| C16 | C15 | C23 | C9 | 178.2° | 179.7° |
| C15 | C16 | C26 | C25 | 0.3° | 0.3° |
| C15 | C16 | C26 | H26 | 179.8° | 179.8° |
| C23 | C15 | C16 | C17 | 179.7° | 179.8° |
| C23 | C15 | C16 | C26 | 0.3° | 0.5° |
| C15 | C23 | C24 | C9 | 178.0° | 179.8° |
| C15 | C23 | C24 | C25 | 0.1° | 0.2° |
| C15 | C23 | C24 | H24 | 179.9° | 179.8° |
| C15 | C23 | C9 | H9C1 | 157.1° | 59.8° |
| C15 | C23 | C9 | H9C2 | 38.5° | 60.2° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C26 | C25 | 179.7° | 180.0° |
| C17 | C16 | C26 | H26 | 0.4° | 0.0° |
| C26 | C16 | C17 | C18 | 179.7° | 180.0° |
| C26 | C16 | C17 | H17 | 0.3° | 0.0° |
| C16 | C26 | C25 | C24 | 0.1° | 0.0° |
| C16 | C26 | C25 | H26 | 180.0° | 180.0° |
| C16 | C26 | C25 | H25 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C23 | C9 | H9C1 | 24.9° | 120.1° |
| C24 | C23 | C9 | H9C2 | 143.5° | 120.0° |
| C9 | C23 | C24 | C25 | 178.0° | 180.0° |
| C9 | C23 | C24 | H24 | 2.0° | 0.0° |
| C23 | C9 | H9C1 | H9C2 | 121.0° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
