9LI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| C3 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| N6 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| CL2 | C9 | sing | 1.74Å | 1.73Å | |
| C4 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.51Å | |
| C11 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N16 | HN1A | sing | 1.01Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C1 | C2 | C3 | 125.9° | 125.1° |
| C1 | C2 | N6 | 124.1° | 125.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| CL1 | C11 | C4 | 122.2° | 120.2° |
| CL1 | C11 | C10 | 118.7° | 120.2° |
| C3 | C2 | N6 | 110.0° | 109.9° |
| C2 | C3 | C4 | 107.3° | 107.0° |
| C2 | C3 | C14 | 125.3° | 126.5° |
| C2 | N6 | C5 | 109.8° | 109.9° |
| C2 | N6 | HN6 | 125.1° | 125.1° |
| CL2 | C9 | C8 | 118.1° | 119.7° |
| CL2 | C9 | C10 | 120.2° | 119.7° |
| C4 | C3 | C14 | 127.4° | 126.5° |
| C3 | C4 | C11 | 135.3° | 134.0° |
| C3 | C4 | C5 | 104.9° | 106.1° |
| C3 | C14 | C15 | 110.0° | 109.4° |
| C3 | C14 | H14 | 109.3° | 109.4° |
| C3 | C14 | H14A | 109.3° | 109.5° |
| C11 | C4 | C5 | 119.7° | 119.9° |
| C4 | C11 | C10 | 119.2° | 119.7° |
| C4 | C5 | C8 | 119.7° | 119.5° |
| C4 | C5 | N6 | 108.0° | 107.1° |
| C8 | C5 | N6 | 132.3° | 133.4° |
| C5 | C8 | C9 | 119.5° | 119.9° |
| C5 | C8 | H8 | 120.2° | 120.1° |
| C5 | N6 | HN6 | 125.1° | 125.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 121.8° | 120.7° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C11 | C10 | H10 | 120.0° | 119.8° |
| C15 | C14 | H14 | 109.4° | 109.5° |
| C15 | C14 | H14A | 109.4° | 109.5° |
| C14 | C15 | N16 | 109.6° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| N16 | C15 | H15 | 109.4° | 109.5° |
| N16 | C15 | H15A | 109.4° | 109.4° |
| C15 | N16 | HN16 | 109.5° | 111.0° |
| C15 | N16 | HN1A | 109.5° | 111.0° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| HN16 | N16 | HN1A | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | C2 | C3 | N6 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C14 | 0.4° | 0.1° |
| C1 | C2 | N6 | C5 | 179.9° | 179.8° |
| C1 | C2 | N6 | HN6 | 0.1° | 0.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | C2 | C3 | 89.8° | 90.0° |
| H1 | C1 | C2 | N6 | 89.9° | 90.3° |
| H1A | C1 | C2 | C3 | 150.1° | 149.9° |
| H1A | C1 | C2 | N6 | 30.2° | 29.8° |
| H1B | C1 | C2 | C3 | 30.1° | 30.0° |
| H1B | C1 | C2 | N6 | 150.1° | 149.7° |
| CL1 | C11 | C4 | C3 | 0.5° | 0.0° |
| CL1 | C11 | C4 | C10 | 179.4° | 179.9° |
| CL1 | C11 | C4 | C5 | 179.5° | 179.9° |
| CL1 | C11 | C10 | C9 | 179.7° | 179.9° |
| CL1 | C11 | C10 | H10 | 0.3° | 0.0° |
| C2 | C3 | C4 | C14 | 179.6° | 179.9° |
| C2 | C3 | C4 | C11 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | N6 | C5 | 0.2° | 0.4° |
| C2 | C3 | C14 | C15 | 80.6° | 90.1° |
| C2 | C3 | C14 | H14 | 39.5° | 150.0° |
| C2 | C3 | C14 | H14A | 159.3° | 29.9° |
| C3 | C2 | N6 | HN6 | 179.8° | 180.0° |
| N6 | C2 | C3 | C4 | 0.2° | 0.3° |
| N6 | C2 | C3 | C14 | 179.4° | 179.8° |
| C2 | N6 | C5 | C4 | 0.1° | 0.4° |
| C2 | N6 | C5 | C8 | 179.9° | 179.9° |
| C2 | N6 | C5 | HN6 | 180.0° | 179.6° |
| CL2 | C9 | C8 | C5 | 179.8° | 180.0° |
| CL2 | C9 | C8 | C10 | 179.9° | 180.0° |
| CL2 | C9 | C8 | H8 | 0.2° | 0.0° |
| CL2 | C9 | C10 | C11 | 179.7° | 180.0° |
| CL2 | C9 | C10 | H10 | 0.3° | 0.0° |
| C3 | C4 | C11 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | N6 | 0.1° | 0.2° |
| C3 | C4 | C11 | C10 | 179.9° | 180.0° |
| C4 | C3 | C14 | C15 | 98.9° | 90.0° |
| C4 | C3 | C14 | H14 | 141.0° | 29.9° |
| C4 | C3 | C14 | H14A | 21.1° | 150.0° |
| C14 | C3 | C4 | C11 | 0.6° | 0.1° |
| C14 | C3 | C4 | C5 | 179.4° | 179.9° |
| C3 | C14 | C15 | H14 | 120.1° | 119.9° |
| C3 | C14 | C15 | H14A | 120.1° | 120.0° |
| C3 | C14 | H14 | H14A | 119.7° | 120.0° |
| C3 | C14 | C15 | N16 | 179.4° | 180.0° |
| C3 | C14 | C15 | H15 | 59.4° | 60.0° |
| C3 | C14 | C15 | H15A | 60.6° | 60.0° |
| C11 | C4 | C5 | C8 | 0.1° | 0.0° |
| C11 | C4 | C5 | N6 | 179.9° | 179.8° |
| C4 | C11 | C10 | C9 | 0.2° | 0.0° |
| C4 | C11 | C10 | H10 | 179.8° | 179.9° |
| C4 | C5 | C8 | N6 | 180.0° | 179.7° |
| C4 | C5 | C8 | C9 | 0.1° | 0.0° |
| C4 | C5 | C8 | H8 | 180.0° | 179.9° |
| C5 | C4 | C11 | C10 | 0.1° | 0.0° |
| C4 | C5 | N6 | HN6 | 180.0° | 180.0° |
| C5 | C8 | C9 | H8 | 180.0° | 179.9° |
| C5 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C5 | N6 | HN6 | 0.0° | 0.3° |
| N6 | C5 | C8 | C9 | 179.9° | 179.7° |
| N6 | C5 | C8 | H8 | 0.0° | 0.2° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C15 | C14 | H14 | H14A | 119.8° | 120.0° |
| C14 | C15 | N16 | H15 | 120.0° | 120.0° |
| C14 | C15 | N16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | N16 | HN16 | 180.0° | 180.0° |
| C14 | C15 | N16 | HN1A | 60.0° | 56.1° |
| H14 | C14 | C15 | N16 | 60.5° | 60.0° |
| H14 | C14 | C15 | H15 | 179.5° | 179.9° |
| H14 | C14 | C15 | H15A | 59.5° | 60.0° |
| H14A | C14 | C15 | N16 | 59.4° | 60.0° |
| H14A | C14 | C15 | H15 | 60.6° | 60.0° |
| H14A | C14 | C15 | H15A | 179.4° | 180.0° |
| N16 | C15 | H15 | H15A | 119.9° | 119.9° |
| C15 | N16 | HN16 | HN1A | 120.0° | 124.0° |
| H15 | C15 | N16 | HN16 | 60.0° | 60.0° |
| H15 | C15 | N16 | HN1A | 180.0° | 176.1° |
| H15A | C15 | N16 | HN16 | 60.0° | 60.0° |
| H15A | C15 | N16 | HN1A | 60.1° | 64.0° |
