PLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.39Å | 1.30Å | |
| C21 | C19 | doub | 1.49Å | 1.30Å | |
| PD | C19 | sing | 2.09Å | 2.30Å | |
| PD | C20 | sing | 2.08Å | 2.28Å | |
| PD | C21 | sing | 2.11Å | 2.27Å | |
| C20 | H20 | sing | 0.95Å | 1.10Å | |
| C20 | H20A | sing | 0.94Å | 1.10Å | |
| C21 | H21 | sing | 0.94Å | 1.10Å | |
| C19 | H19 | sing | 0.95Å | 1.10Å | |
| C19 | H19A | sing | 0.95Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C19 | 133.4° | 128.6° |
| C21 | C20 | PD | 72.9° | 71.7° |
| C20 | C21 | PD | 73.9° | 69.5° |
| C21 | C20 | H20 | 117.7° | 109.5° |
| C21 | C20 | H20A | 117.7° | 109.5° |
| C20 | C21 | H21 | 109.7° | 120.6° |
| C21 | C19 | PD | 72.1° | 70.0° |
| C19 | C21 | PD | 74.8° | 68.3° |
| C19 | C21 | H21 | 109.6° | 110.8° |
| C21 | C19 | H19 | 117.8° | 116.7° |
| C21 | C19 | H19A | 117.8° | 116.9° |
| C19 | PD | C20 | 62.8° | 77.3° |
| C19 | PD | C21 | 33.1° | 41.7° |
| PD | C19 | H19 | 117.8° | 145.7° |
| PD | C19 | H19A | 117.8° | 58.9° |
| C20 | PD | C21 | 33.2° | 38.8° |
| PD | C20 | H20 | 117.7° | 102.6° |
| PD | C20 | H20A | 117.7° | 144.6° |
| PD | C21 | H21 | 101.1° | 145.9° |
| H20 | C20 | H20A | 109.5° | 109.6° |
| H19 | C19 | H19A | 109.5° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C19 | PD | 49.3° | 36.8° |
| C20 | C21 | C19 | H21 | 146.0° | 179.9° |
| C21 | C20 | PD | H20 | 112.8° | 106.6° |
| C21 | C20 | PD | H20A | 112.8° | 98.2° |
| C20 | C21 | PD | H21 | 107.5° | 114.6° |
| C21 | C20 | H20 | H20A | 137.9° | 120.1° |
| C20 | C21 | C19 | H19 | 161.9° | 180.0° |
| C20 | C21 | C19 | H19A | 63.3° | 0.1° |
| C21 | C19 | PD | H19 | 112.6° | 108.2° |
| C21 | C19 | PD | H19A | 112.6° | 141.5° |
| C19 | C21 | PD | H21 | 107.5° | 95.4° |
| C19 | C21 | C20 | H20 | 63.1° | 60.8° |
| C19 | C21 | C20 | H20A | 162.4° | 179.0° |
| C21 | C19 | H19 | H19A | 138.3° | 180.0° |
| C19 | PD | C20 | H20 | 92.1° | 86.7° |
| C19 | PD | C20 | H20A | 133.4° | 118.1° |
| PD | C19 | H19 | H19A | 138.3° | 86.8° |
| PD | C20 | H20 | H20A | 137.9° | 165.1° |
| C20 | PD | C19 | H19 | 133.2° | 127.0° |
| C20 | PD | C19 | H19A | 91.9° | 122.7° |
| H20 | C20 | C21 | H21 | 150.9° | 119.0° |
| H20A | C20 | C21 | H21 | 16.5° | 1.1° |
| H21 | C21 | C19 | H19 | 16.0° | 0.1° |
| H21 | C21 | C19 | H19A | 150.8° | 180.0° |
