LE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.35Å | 1.40Å | |
| S | C | doub | 1.60Å | 1.70Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| S5 | C4 | sing | 1.81Å | 1.82Å | |
| S5 | O5A | doub | 1.42Å | 1.50Å | |
| S5 | C5B | sing | 1.81Å | 1.78Å | |
| C5B | H5B | sing | 1.09Å | 1.10Å | |
| C5B | H5BA | sing | 1.09Å | 1.10Å | |
| C5B | H5BB | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | S | 120.9° | 120.0° |
| C | N | C1 | 111.0° | 120.0° |
| N | C | H12 | 119.5° | 120.0° |
| C | N | H13 | 124.5° | 120.0° |
| S | C | H12 | 119.5° | 120.0° |
| N | C1 | C2 | 109.6° | 109.5° |
| N | C1 | H1 | 109.4° | 109.4° |
| N | C1 | H1A | 109.4° | 109.5° |
| C1 | N | H13 | 124.5° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C1 | C2 | H2A | 108.9° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H3A | 108.9° | 109.5° |
| H2 | C2 | H2A | 110.0° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.4° |
| C4 | C3 | H3A | 108.9° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H4A | 108.2° | 109.5° |
| C3 | C4 | S5 | 113.3° | 109.5° |
| H3 | C3 | H3A | 110.1° | 109.5° |
| H4 | C4 | H4A | 110.7° | 109.4° |
| H4 | C4 | S5 | 108.3° | 109.4° |
| H4A | C4 | S5 | 108.3° | 109.5° |
| C4 | S5 | O5A | 109.0° | 109.5° |
| C4 | S5 | C5B | 99.9° | 103.0° |
| O5A | S5 | C5B | 108.7° | 109.5° |
| S5 | C5B | H5B | 109.5° | 109.5° |
| S5 | C5B | H5BA | 109.4° | 109.5° |
| S5 | C5B | H5BB | 109.5° | 109.5° |
| H5B | C5B | H5BA | 109.5° | 109.5° |
| H5B | C5B | H5BB | 109.4° | 109.5° |
| H5BA | C5B | H5BB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | S | H12 | 180.0° | 179.8° |
| C | N | C1 | H13 | 180.0° | 180.0° |
| C | N | C1 | C2 | 141.1° | 180.0° |
| C | N | C1 | H1 | 21.1° | 59.9° |
| C | N | C1 | H1A | 98.8° | 60.0° |
| S | C | N | C1 | 13.2° | 0.3° |
| S | C | N | H13 | 166.8° | 179.7° |
| N | C1 | C2 | H1 | 120.0° | 120.0° |
| N | C1 | C2 | H1A | 120.0° | 120.0° |
| N | C1 | H1 | H1A | 119.9° | 119.9° |
| N | C1 | C2 | C3 | 36.8° | 180.0° |
| N | C1 | C2 | H2 | 83.2° | 60.0° |
| N | C1 | C2 | H2A | 156.8° | 60.0° |
| C1 | N | C | H12 | 166.7° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.3° | 120.0° |
| C1 | C2 | C3 | C4 | 163.5° | 180.0° |
| C1 | C2 | C3 | H3 | 43.5° | 60.0° |
| C1 | C2 | C3 | H3A | 76.5° | 60.0° |
| C2 | C1 | N | H13 | 38.9° | 0.0° |
| H1 | C1 | C2 | C3 | 156.8° | 60.0° |
| H1 | C1 | C2 | H2 | 36.8° | 180.0° |
| H1 | C1 | C2 | H2A | 83.2° | 60.0° |
| H1 | C1 | N | H13 | 158.9° | 120.0° |
| H1A | C1 | C2 | C3 | 83.2° | 60.0° |
| H1A | C1 | C2 | H2 | 156.8° | 60.0° |
| H1A | C1 | C2 | H2A | 36.8° | 180.0° |
| H1A | C1 | N | H13 | 81.2° | 120.0° |
| C3 | C2 | H2 | H2A | 119.2° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 119.3° | 120.0° |
| C2 | C3 | C4 | H4 | 56.6° | 60.0° |
| C2 | C3 | C4 | H4A | 176.5° | 60.0° |
| C2 | C3 | C4 | S5 | 63.5° | 180.0° |
| H2 | C2 | C3 | C4 | 76.4° | 60.0° |
| H2 | C2 | C3 | H3 | 163.6° | 180.0° |
| H2 | C2 | C3 | H3A | 43.6° | 60.0° |
| H2A | C2 | C3 | C4 | 43.5° | 60.0° |
| H2A | C2 | C3 | H3 | 76.5° | 60.0° |
| H2A | C2 | C3 | H3A | 163.5° | 180.0° |
| C4 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | C4 | H4 | H4A | 118.4° | 120.0° |
| C3 | C4 | H4 | S5 | 123.1° | 120.0° |
| C3 | C4 | H4A | S5 | 123.1° | 120.1° |
| C3 | C4 | S5 | O5A | 52.9° | 63.6° |
| C3 | C4 | S5 | C5B | 166.7° | 180.0° |
| H3 | C3 | C4 | H4 | 63.4° | 180.0° |
| H3 | C3 | C4 | H4A | 56.5° | 60.0° |
| H3 | C3 | C4 | S5 | 176.6° | 60.1° |
| H3A | C3 | C4 | H4 | 176.6° | 60.0° |
| H3A | C3 | C4 | H4A | 63.5° | 180.0° |
| H3A | C3 | C4 | S5 | 56.6° | 60.0° |
| H4 | C4 | H4A | S5 | 118.5° | 119.9° |
| H4 | C4 | S5 | O5A | 172.9° | 176.4° |
| H4 | C4 | S5 | C5B | 73.3° | 60.0° |
| H4A | C4 | S5 | O5A | 67.1° | 56.5° |
| H4A | C4 | S5 | C5B | 46.7° | 60.0° |
| C4 | S5 | O5A | C5B | 108.0° | 112.3° |
| C4 | S5 | C5B | H5B | 114.1° | 60.0° |
| C4 | S5 | C5B | H5BA | 125.9° | 180.0° |
| C4 | S5 | C5B | H5BB | 5.9° | 60.0° |
| O5A | S5 | C5B | H5B | 0.0° | 56.4° |
| O5A | S5 | C5B | H5BA | 120.0° | 63.6° |
| O5A | S5 | C5B | H5BB | 120.0° | 176.4° |
| S5 | C5B | H5B | H5BA | 120.0° | 120.0° |
| S5 | C5B | H5B | H5BB | 120.0° | 120.0° |
| S5 | C5B | H5BA | H5BB | 120.0° | 120.0° |
| H5B | C5B | H5BA | H5BB | 120.0° | 120.0° |
| H12 | C | N | H13 | 13.2° | 0.1° |
