LY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.51Å | |
| C1 | C8A | sing | 1.51Å | 1.51Å | |
| C1 | HC11 | sing | 1.09Å | 1.12Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.52Å | 1.52Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | HC31 | sing | 1.09Å | 1.12Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| C4 | C4A | sing | 1.51Å | 1.50Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C4A | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4A | C8A | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | HC51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | HC61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.47Å | |
| C8 | C8A | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | CL2 | sing | 1.74Å | 1.51Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C8A | 111.1° | 111.6° |
| N1 | C1 | HC11 | 111.6° | 109.0° |
| N1 | C1 | HC12 | 111.6° | 109.0° |
| C1 | N1 | C2 | 112.6° | 106.7° |
| C1 | N1 | HN11 | 111.0° | 106.7° |
| C8A | C1 | HC11 | 111.6° | 109.1° |
| C8A | C1 | HC12 | 111.6° | 109.0° |
| C1 | C8A | C4A | 118.1° | 123.7° |
| C1 | C8A | C8 | 121.1° | 117.1° |
| HC11 | C1 | HC12 | 98.8° | 109.0° |
| C2 | N1 | HN11 | 111.1° | 106.8° |
| N1 | C2 | C3 | 112.4° | 110.4° |
| N1 | C2 | HC21 | 111.2° | 109.3° |
| N1 | C2 | HC22 | 111.1° | 109.4° |
| C3 | C2 | HC21 | 111.2° | 109.3° |
| C3 | C2 | HC22 | 111.1° | 109.4° |
| C2 | C3 | C4 | 112.7° | 107.8° |
| C2 | C3 | HC31 | 111.0° | 109.8° |
| C2 | C3 | HC32 | 111.0° | 109.8° |
| HC21 | C2 | HC22 | 99.2° | 109.1° |
| C4 | C3 | HC31 | 111.0° | 109.8° |
| C4 | C3 | HC32 | 111.1° | 109.8° |
| C3 | C4 | C4A | 114.3° | 109.7° |
| C3 | C4 | HC41 | 110.4° | 109.4° |
| C3 | C4 | HC42 | 110.4° | 109.4° |
| HC31 | C3 | HC32 | 99.3° | 109.8° |
| C4A | C4 | HC41 | 110.5° | 109.4° |
| C4A | C4 | HC42 | 110.5° | 109.4° |
| C4 | C4A | C5 | 118.9° | 118.5° |
| C4 | C4A | C8A | 120.5° | 121.2° |
| HC41 | C4 | HC42 | 99.8° | 109.4° |
| C5 | C4A | C8A | 120.6° | 120.3° |
| C4A | C5 | C6 | 119.8° | 120.4° |
| C4A | C5 | HC51 | 120.0° | 119.8° |
| C4A | C8A | C8 | 120.8° | 119.2° |
| C6 | C5 | HC51 | 120.2° | 119.9° |
| C5 | C6 | C7 | 121.1° | 119.6° |
| C5 | C6 | HC61 | 118.9° | 120.1° |
| C7 | C6 | HC61 | 120.0° | 120.2° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C6 | C7 | CL1 | 116.1° | 120.1° |
| C8 | C7 | CL1 | 123.6° | 120.0° |
| C7 | C8 | C8A | 117.3° | 120.6° |
| C7 | C8 | CL2 | 123.2° | 119.7° |
| C8A | C8 | CL2 | 119.5° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C8A | HC11 | 125.3° | 120.5° |
| N1 | C1 | C8A | HC12 | 125.3° | 120.5° |
| N1 | C1 | HC11 | HC12 | 117.5° | 118.9° |
| C1 | N1 | C2 | HN11 | 125.3° | 113.8° |
| C1 | N1 | C2 | C3 | 70.2° | 62.6° |
| C1 | N1 | C2 | HC21 | 164.5° | 57.6° |
| C1 | N1 | C2 | HC22 | 55.0° | 176.9° |
| N1 | C1 | C8A | C4A | 67.5° | 30.0° |
| N1 | C1 | C8A | C8 | 112.4° | 150.0° |
| C8A | C1 | HC11 | HC12 | 117.5° | 119.0° |
| C8A | C1 | N1 | C2 | 89.5° | 93.6° |
| C8A | C1 | N1 | HN11 | 35.8° | 152.6° |
| C1 | C8A | C4A | C4 | 0.5° | 1.6° |
| C1 | C8A | C4A | C5 | 179.7° | 179.0° |
| C1 | C8A | C4A | C8 | 179.9° | 180.0° |
| C1 | C8A | C8 | C7 | 179.6° | 178.9° |
| C1 | C8A | C8 | CL2 | 1.7° | 0.8° |
| HC11 | C1 | N1 | C2 | 35.7° | 27.0° |
| HC11 | C1 | N1 | HN11 | 161.0° | 86.9° |
| HC11 | C1 | C8A | C4A | 57.8° | 90.5° |
| HC11 | C1 | C8A | C8 | 122.3° | 89.4° |
| HC12 | C1 | N1 | C2 | 145.2° | 145.9° |
| HC12 | C1 | N1 | HN11 | 89.5° | 32.0° |
| HC12 | C1 | C8A | C4A | 167.3° | 150.5° |
| HC12 | C1 | C8A | C8 | 12.8° | 29.5° |
| N1 | C2 | C3 | HC21 | 125.3° | 120.2° |
| N1 | C2 | C3 | HC22 | 125.3° | 120.4° |
| N1 | C2 | HC21 | HC22 | 117.0° | 119.6° |
| N1 | C2 | C3 | C4 | 64.8° | 33.3° |
| N1 | C2 | C3 | HC31 | 60.4° | 86.3° |
| N1 | C2 | C3 | HC32 | 169.9° | 152.8° |
| HN11 | N1 | C2 | C3 | 55.0° | 176.4° |
| HN11 | N1 | C2 | HC21 | 70.3° | 56.2° |
| HN11 | N1 | C2 | HC22 | 179.7° | 63.2° |
| C3 | C2 | HC21 | HC22 | 117.0° | 119.5° |
| C2 | C3 | C4 | HC31 | 125.3° | 119.6° |
| C2 | C3 | C4 | HC32 | 125.3° | 119.5° |
| C2 | C3 | HC31 | HC32 | 116.9° | 120.8° |
| C2 | C3 | C4 | C4A | 81.0° | 92.5° |
| C2 | C3 | C4 | HC41 | 153.7° | 147.4° |
| C2 | C3 | C4 | HC42 | 44.3° | 27.6° |
| HC21 | C2 | C3 | C4 | 169.9° | 153.5° |
| HC21 | C2 | C3 | HC31 | 64.9° | 33.9° |
| HC21 | C2 | C3 | HC32 | 44.6° | 87.0° |
| HC22 | C2 | C3 | C4 | 60.4° | 87.2° |
| HC22 | C2 | C3 | HC31 | 174.3° | 153.2° |
| HC22 | C2 | C3 | HC32 | 64.9° | 32.4° |
| C4 | C3 | HC31 | HC32 | 116.9° | 120.8° |
| C3 | C4 | C4A | HC41 | 125.2° | 120.1° |
| C3 | C4 | C4A | HC42 | 125.2° | 120.1° |
| C3 | C4 | HC41 | HC42 | 116.3° | 119.9° |
| C3 | C4 | C4A | C5 | 113.6° | 131.9° |
| C3 | C4 | C4A | C8A | 66.6° | 48.7° |
| HC31 | C3 | C4 | C4A | 44.2° | 27.1° |
| HC31 | C3 | C4 | HC41 | 81.0° | 93.0° |
| HC31 | C3 | C4 | HC42 | 169.5° | 147.2° |
| HC32 | C3 | C4 | C4A | 153.7° | 148.0° |
| HC32 | C3 | C4 | HC41 | 28.5° | 27.9° |
| HC32 | C3 | C4 | HC42 | 81.0° | 91.9° |
| C4A | C4 | HC41 | HC42 | 116.3° | 119.9° |
| C4 | C4A | C5 | C8A | 179.8° | 179.4° |
| C4 | C4A | C5 | C6 | 180.0° | 179.0° |
| C4 | C4A | C5 | HC51 | 0.0° | 1.0° |
| C4 | C4A | C8A | C8 | 179.6° | 178.4° |
| HC41 | C4 | C4A | C5 | 11.7° | 11.8° |
| HC41 | C4 | C4A | C8A | 168.2° | 168.8° |
| HC42 | C4 | C4A | C5 | 121.2° | 108.1° |
| HC42 | C4 | C4A | C8A | 58.7° | 71.3° |
| C4A | C5 | C6 | HC51 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 0.4° | 0.2° |
| C4A | C5 | C6 | HC61 | 179.6° | 179.7° |
| C5 | C4A | C8A | C8 | 0.2° | 1.0° |
| C8A | C4A | C5 | C6 | 0.1° | 0.3° |
| C8A | C4A | C5 | HC51 | 179.8° | 179.6° |
| C4A | C8A | C8 | C7 | 0.3° | 1.1° |
| C4A | C8A | C8 | CL2 | 178.4° | 179.2° |
| C5 | C6 | C7 | HC61 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | CL1 | 178.9° | 179.6° |
| HC51 | C5 | C6 | C7 | 179.6° | 179.8° |
| HC51 | C5 | C6 | HC61 | 0.5° | 0.2° |
| C6 | C7 | C8 | CL1 | 178.5° | 179.7° |
| C6 | C7 | C8 | C8A | 0.1° | 0.5° |
| C6 | C7 | C8 | CL2 | 178.6° | 179.7° |
| HC61 | C6 | C7 | C8 | 179.7° | 179.8° |
| HC61 | C6 | C7 | CL1 | 1.1° | 0.5° |
| C7 | C8 | C8A | CL2 | 178.7° | 179.7° |
| CL1 | C7 | C8 | C8A | 178.4° | 179.8° |
| CL1 | C7 | C8 | CL2 | 2.9° | 0.0° |
