5LI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL16 | sing | 1.74Å | 1.72Å | |
| CL17 | C6 | sing | 1.74Å | 1.73Å | |
| N12 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O13 | doub | 1.21Å | 1.22Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O14 | C8 | doub | 1.22Å | 1.22Å | |
| N11 | C8 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N11 | sing | 1.46Å | 1.44Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | N12 | sing | 1.46Å | 1.44Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| O15 | N12 | sing | 1.42Å | 1.40Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.3° | 120.2° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C4 | 120.3° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C3 | C1 | H1 | 119.8° | 119.9° |
| C1 | C3 | C5 | 119.0° | 120.3° |
| C1 | C3 | H3 | 120.5° | 119.8° |
| C4 | C2 | H2 | 119.9° | 120.1° |
| C2 | C4 | C8 | 117.5° | 120.1° |
| C2 | C4 | C6 | 120.2° | 119.7° |
| C5 | C3 | H3 | 120.5° | 119.8° |
| C3 | C5 | C6 | 121.4° | 120.1° |
| C3 | C5 | CL16 | 117.2° | 120.0° |
| C8 | C4 | C6 | 122.4° | 120.1° |
| C4 | C8 | O14 | 121.7° | 120.0° |
| C4 | C8 | N11 | 114.5° | 120.0° |
| C4 | C6 | C5 | 118.8° | 119.8° |
| C4 | C6 | CL17 | 120.8° | 120.1° |
| C6 | C5 | CL16 | 121.3° | 120.0° |
| C5 | C6 | CL17 | 120.3° | 120.1° |
| N12 | C7 | O13 | 125.8° | 120.0° |
| N12 | C7 | H7 | 117.1° | 120.0° |
| C7 | N12 | C10 | 127.6° | 120.0° |
| C7 | N12 | O15 | 115.2° | 120.1° |
| O13 | C7 | H7 | 117.1° | 120.0° |
| O14 | C8 | N11 | 123.8° | 120.0° |
| C8 | N11 | C9 | 119.5° | 119.9° |
| C8 | N11 | HN11 | 120.3° | 120.1° |
| C10 | C9 | N11 | 112.0° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.4° |
| C10 | C9 | H9A | 108.6° | 109.5° |
| C9 | C10 | N12 | 111.0° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.4° |
| N11 | C9 | H9 | 108.6° | 109.5° |
| N11 | C9 | H9A | 108.6° | 109.5° |
| C9 | N11 | HN11 | 120.3° | 120.0° |
| H9 | C9 | H9A | 110.3° | 109.5° |
| N12 | C10 | H10 | 109.0° | 109.5° |
| N12 | C10 | H10A | 108.9° | 109.5° |
| C10 | N12 | O15 | 117.2° | 120.0° |
| H10 | C10 | H10A | 110.0° | 109.5° |
| N12 | O15 | HO15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.0° | 0.3° |
| C2 | C1 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C4 | C8 | 179.9° | 180.0° |
| C1 | C2 | C4 | C6 | 0.3° | 0.0° |
| C3 | C1 | C2 | C4 | 0.2° | 0.0° |
| C3 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.1° | 0.5° |
| C1 | C3 | C5 | CL16 | 179.9° | 180.0° |
| H1 | C1 | C2 | C4 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C3 | C5 | 180.0° | 180.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.0° |
| C2 | C4 | C8 | C6 | 179.9° | 180.0° |
| C2 | C4 | C6 | C5 | 0.2° | 0.3° |
| C2 | C4 | C6 | CL17 | 179.9° | 180.0° |
| C2 | C4 | C8 | O14 | 95.4° | 180.0° |
| C2 | C4 | C8 | N11 | 82.7° | 0.0° |
| H2 | C2 | C4 | C8 | 0.1° | 0.0° |
| H2 | C2 | C4 | C6 | 179.7° | 180.0° |
| C3 | C5 | C6 | C4 | 0.0° | 0.5° |
| C3 | C5 | C6 | CL16 | 179.8° | 179.4° |
| C3 | C5 | C6 | CL17 | 179.9° | 179.7° |
| H3 | C3 | C5 | C6 | 179.9° | 179.5° |
| H3 | C3 | C5 | CL16 | 0.0° | 0.0° |
| C8 | C4 | C6 | C5 | 180.0° | 179.7° |
| C8 | C4 | C6 | CL17 | 0.1° | 0.0° |
| C4 | C8 | O14 | N11 | 177.8° | 180.0° |
| C4 | C8 | N11 | C9 | 177.5° | 180.0° |
| C4 | C8 | N11 | HN11 | 2.5° | 0.0° |
| C4 | C6 | C5 | CL17 | 179.9° | 179.7° |
| C4 | C6 | C5 | CL16 | 179.8° | 180.0° |
| C6 | C4 | C8 | O14 | 84.8° | 0.0° |
| C6 | C4 | C8 | N11 | 97.2° | 180.0° |
| CL16 | C5 | C6 | CL17 | 0.1° | 0.3° |
| N12 | C7 | O13 | H7 | 180.0° | 180.0° |
| C7 | N12 | C10 | C9 | 134.0° | 75.0° |
| C7 | N12 | C10 | O15 | 179.9° | 180.0° |
| C7 | N12 | C10 | H10 | 106.0° | 45.0° |
| C7 | N12 | C10 | H10A | 14.0° | 165.0° |
| C7 | N12 | O15 | HO15 | 0.2° | 0.0° |
| O13 | C7 | N12 | C10 | 179.5° | 180.0° |
| O13 | C7 | N12 | O15 | 0.4° | 0.0° |
| H7 | C7 | N12 | C10 | 0.5° | 0.0° |
| H7 | C7 | N12 | O15 | 179.6° | 180.0° |
| O14 | C8 | N11 | C9 | 0.5° | 0.0° |
| O14 | C8 | N11 | HN11 | 179.6° | 180.0° |
| C8 | N11 | C9 | C10 | 64.2° | 180.0° |
| C8 | N11 | C9 | HN11 | 180.0° | 180.0° |
| C8 | N11 | C9 | H9 | 55.8° | 60.0° |
| C8 | N11 | C9 | H9A | 175.8° | 60.0° |
| C10 | C9 | N11 | H9 | 120.0° | 120.0° |
| C10 | C9 | N11 | H9A | 120.0° | 120.0° |
| C10 | C9 | H9 | H9A | 119.0° | 120.0° |
| C9 | C10 | N12 | H10 | 120.0° | 120.0° |
| C9 | C10 | N12 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 119.4° | 119.9° |
| C10 | C9 | N11 | HN11 | 115.8° | 0.0° |
| C9 | C10 | N12 | O15 | 46.1° | 105.0° |
| N11 | C9 | H9 | H9A | 119.0° | 120.0° |
| N11 | C9 | C10 | N12 | 71.8° | 180.0° |
| N11 | C9 | C10 | H10 | 168.2° | 60.0° |
| N11 | C9 | C10 | H10A | 48.1° | 60.0° |
| H9 | C9 | C10 | N12 | 168.2° | 60.0° |
| H9 | C9 | C10 | H10 | 48.2° | 60.1° |
| H9 | C9 | C10 | H10A | 71.8° | 180.0° |
| H9 | C9 | N11 | HN11 | 124.2° | 119.9° |
| H9A | C9 | C10 | N12 | 48.1° | 60.0° |
| H9A | C9 | C10 | H10 | 71.9° | 180.0° |
| H9A | C9 | C10 | H10A | 168.1° | 60.1° |
| H9A | C9 | N11 | HN11 | 4.2° | 120.0° |
| N12 | C10 | H10 | H10A | 119.3° | 120.0° |
| C10 | N12 | O15 | HO15 | 179.7° | 180.0° |
| H10 | C10 | N12 | O15 | 73.9° | 135.0° |
| H10A | C10 | N12 | O15 | 166.1° | 15.0° |
