LI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.48Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.48Å | Aromatic |
| C7 | O14 | sing | 1.36Å | 1.32Å | |
| C8 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| C8 | O13 | sing | 1.36Å | 1.34Å | |
| O12 | C9 | doub | 1.22Å | 1.25Å | |
| C9 | N10 | sing | 1.34Å | 1.42Å | Aromatic |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.6° | 119.7° |
| C5 | C4 | H4 | 120.4° | 120.1° |
| C4 | C5 | C6 | 118.1° | 119.4° |
| C4 | C5 | N10 | 121.8° | 120.9° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C4 | C3 | C2 | 121.8° | 120.6° |
| C4 | C3 | H3 | 119.0° | 119.7° |
| C6 | C5 | N10 | 120.1° | 119.7° |
| C5 | C6 | C7 | 119.4° | 119.0° |
| C5 | C6 | C1 | 120.2° | 119.9° |
| C5 | N10 | C9 | 122.1° | 121.1° |
| C5 | N10 | C11 | 118.0° | 119.4° |
| C7 | C6 | C1 | 120.4° | 121.1° |
| C6 | C7 | C8 | 119.3° | 118.4° |
| C6 | C7 | O14 | 119.8° | 120.9° |
| C6 | C1 | C2 | 119.2° | 119.7° |
| C6 | C1 | H1 | 120.4° | 120.2° |
| C8 | C7 | O14 | 120.8° | 120.8° |
| C7 | C8 | C9 | 118.6° | 120.1° |
| C7 | C8 | O13 | 120.2° | 120.0° |
| C7 | O14 | H14 | 119.8° | 106.8° |
| C9 | C8 | O13 | 121.2° | 119.9° |
| C8 | C9 | O12 | 118.4° | 119.1° |
| C8 | C9 | N10 | 120.6° | 121.8° |
| C8 | O13 | H13 | 120.2° | 106.8° |
| O12 | C9 | N10 | 121.0° | 119.1° |
| C9 | N10 | C11 | 120.0° | 119.4° |
| N10 | C11 | H111 | 117.9° | 109.5° |
| N10 | C11 | H112 | 109.1° | 109.5° |
| N10 | C11 | H113 | 109.2° | 109.5° |
| H111 | C11 | H112 | 109.1° | 109.5° |
| H111 | C11 | H113 | 109.2° | 109.4° |
| H112 | C11 | H113 | 101.0° | 109.5° |
| C2 | C3 | H3 | 119.2° | 119.7° |
| C3 | C2 | C1 | 121.1° | 120.6° |
| C3 | C2 | H2 | 119.7° | 119.7° |
| C1 | C2 | H2 | 119.2° | 119.8° |
| C2 | C1 | H1 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H4 | 179.9° | 179.7° |
| C4 | C5 | C6 | N10 | 179.7° | 179.2° |
| C4 | C5 | C6 | C7 | 179.8° | 179.8° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C4 | C5 | N10 | C9 | 179.8° | 179.8° |
| C4 | C5 | N10 | C11 | 0.1° | 0.6° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C5 | C4 | C3 | H3 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.6° |
| C3 | C4 | C5 | N10 | 179.6° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.7° |
| H4 | C4 | C5 | N10 | 0.4° | 0.6° |
| H4 | C4 | C3 | C2 | 179.9° | 180.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
| C5 | C6 | C7 | C1 | 179.7° | 179.6° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C5 | C6 | C7 | O14 | 179.9° | 179.7° |
| C6 | C5 | N10 | C9 | 0.6° | 0.6° |
| C6 | C5 | N10 | C11 | 179.8° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| N10 | C5 | C6 | C7 | 0.1° | 0.6° |
| N10 | C5 | C6 | C1 | 179.6° | 179.8° |
| C5 | N10 | C9 | C8 | 0.6° | 0.3° |
| C5 | N10 | C9 | O12 | 179.9° | 179.7° |
| C5 | N10 | C9 | C11 | 179.7° | 179.7° |
| C5 | N10 | C11 | H111 | 179.9° | 179.7° |
| C5 | N10 | C11 | H112 | 54.8° | 60.3° |
| C5 | N10 | C11 | H113 | 54.7° | 59.7° |
| C6 | C7 | C8 | O14 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | O13 | 180.0° | 180.0° |
| C6 | C7 | O14 | H14 | 179.9° | 180.0° |
| C7 | C6 | C1 | C2 | 179.8° | 180.0° |
| C7 | C6 | C1 | H1 | 0.1° | 0.2° |
| C1 | C6 | C7 | C8 | 180.0° | 179.9° |
| C1 | C6 | C7 | O14 | 0.3° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | O13 | 179.7° | 180.0° |
| C7 | C8 | C9 | O12 | 179.4° | 180.0° |
| C7 | C8 | C9 | N10 | 0.1° | 0.1° |
| C7 | C8 | O13 | H13 | 180.0° | 180.0° |
| C8 | C7 | O14 | H14 | 0.4° | 0.0° |
| O14 | C7 | C8 | C9 | 179.9° | 180.0° |
| O14 | C7 | C8 | O13 | 0.4° | 0.0° |
| C8 | C9 | O12 | N10 | 179.3° | 180.0° |
| C9 | C8 | O13 | H13 | 0.3° | 0.0° |
| C8 | C9 | N10 | C11 | 179.8° | 180.0° |
| O13 | C8 | C9 | O12 | 0.3° | 0.0° |
| O13 | C8 | C9 | N10 | 179.6° | 179.9° |
| O12 | C9 | N10 | C11 | 0.5° | 0.0° |
| C9 | N10 | C11 | H111 | 0.4° | 0.0° |
| C9 | N10 | C11 | H112 | 125.5° | 120.1° |
| C9 | N10 | C11 | H113 | 125.0° | 120.0° |
| N10 | C11 | H111 | H112 | 125.2° | 120.0° |
| N10 | C11 | H111 | H113 | 125.3° | 120.0° |
| N10 | C11 | H112 | H113 | 114.9° | 120.0° |
| H111 | C11 | H112 | H113 | 114.9° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.9° |
| H3 | C3 | C2 | C1 | 179.7° | 180.0° |
| H3 | C3 | C2 | H2 | 0.2° | 0.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.1° |
