LCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | C4 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.34Å | 1.33Å | |
| N1 | C4 | sing | 1.34Å | 1.33Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 102.0° | 103.6° |
| C1 | C2 | C3 | 102.9° | 103.6° |
| C2 | C1 | H1 | 112.0° | 110.6° |
| C2 | C1 | H1A | 113.6° | 110.6° |
| C1 | C2 | H2 | 111.7° | 110.6° |
| C1 | C2 | H2A | 113.1° | 110.6° |
| C1 | C4 | N1 | 111.6° | 109.2° |
| C1 | C4 | O1 | 122.2° | 125.4° |
| C4 | C1 | H1 | 112.0° | 110.6° |
| C4 | C1 | H1A | 113.6° | 110.6° |
| C2 | C3 | O2 | 122.4° | 125.4° |
| C2 | C3 | N1 | 111.0° | 109.2° |
| C3 | C2 | H2 | 111.7° | 110.6° |
| C3 | C2 | H2A | 113.1° | 110.6° |
| O2 | C3 | N1 | 126.6° | 125.4° |
| C3 | N1 | C4 | 110.4° | 114.4° |
| C3 | N1 | C5 | 124.7° | 122.8° |
| C4 | N1 | C5 | 124.9° | 122.8° |
| N1 | C4 | O1 | 126.2° | 125.4° |
| N1 | C5 | H5 | 109.5° | 109.5° |
| N1 | C5 | H5A | 109.5° | 109.5° |
| N1 | C5 | H5B | 109.4° | 109.5° |
| H1 | C1 | H1A | 103.9° | 110.7° |
| H2 | C2 | H2A | 104.5° | 110.7° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 120.0° | 118.6° |
| C2 | C1 | C4 | H1A | 122.7° | 118.5° |
| C1 | C2 | C3 | H2 | 120.0° | 118.5° |
| C1 | C2 | C3 | H2A | 122.4° | 118.6° |
| C1 | C2 | C3 | O2 | 173.5° | 180.0° |
| C1 | C2 | C3 | N1 | 6.3° | 0.0° |
| C2 | C1 | C4 | N1 | 15.1° | 0.0° |
| C2 | C1 | C4 | O1 | 164.4° | 180.0° |
| C2 | C1 | H1 | H1A | 123.0° | 123.0° |
| C1 | C2 | H2 | H2A | 122.7° | 123.0° |
| C4 | C1 | C2 | C3 | 11.9° | 0.0° |
| C1 | C4 | N1 | C3 | 11.8° | 0.0° |
| C1 | C4 | N1 | O1 | 179.5° | 180.0° |
| C1 | C4 | N1 | C5 | 167.2° | 180.0° |
| C4 | C1 | H1 | H1A | 123.0° | 122.9° |
| C4 | C1 | C2 | H2 | 131.9° | 118.5° |
| C4 | C1 | C2 | H2A | 110.5° | 118.5° |
| C2 | C3 | O2 | N1 | 179.8° | 180.0° |
| C2 | C3 | N1 | C4 | 3.1° | 0.0° |
| C2 | C3 | N1 | C5 | 175.9° | 180.0° |
| C3 | C2 | C1 | H1 | 131.9° | 118.5° |
| C3 | C2 | C1 | H1A | 110.8° | 118.5° |
| C3 | C2 | H2 | H2A | 122.6° | 122.9° |
| O2 | C3 | N1 | C4 | 177.1° | 180.0° |
| O2 | C3 | N1 | C5 | 3.9° | 0.0° |
| O2 | C3 | C2 | H2 | 53.5° | 61.5° |
| O2 | C3 | C2 | H2A | 64.1° | 61.4° |
| C3 | N1 | C4 | C5 | 179.0° | 180.0° |
| C3 | N1 | C4 | O1 | 167.6° | 180.0° |
| N1 | C3 | C2 | H2 | 126.3° | 118.5° |
| N1 | C3 | C2 | H2A | 116.1° | 118.6° |
| C3 | N1 | C5 | H5 | 167.7° | 90.0° |
| C3 | N1 | C5 | H5A | 47.8° | 150.0° |
| C3 | N1 | C5 | H5B | 72.3° | 30.0° |
| N1 | C4 | C1 | H1 | 135.1° | 118.6° |
| N1 | C4 | C1 | H1A | 107.6° | 118.5° |
| C4 | N1 | C5 | H5 | 11.1° | 90.0° |
| C4 | N1 | C5 | H5A | 131.1° | 30.0° |
| C4 | N1 | C5 | H5B | 108.9° | 150.0° |
| C5 | N1 | C4 | O1 | 13.4° | 0.0° |
| N1 | C5 | H5 | H5A | 120.0° | 120.0° |
| N1 | C5 | H5 | H5B | 120.0° | 120.0° |
| N1 | C5 | H5A | H5B | 120.0° | 120.0° |
| O1 | C4 | C1 | H1 | 44.5° | 61.4° |
| O1 | C4 | C1 | H1A | 72.9° | 61.5° |
| H1 | C1 | C2 | H2 | 108.1° | 123.0° |
| H1 | C1 | C2 | H2A | 9.5° | 0.0° |
| H1A | C1 | C2 | H2 | 9.3° | 0.0° |
| H1A | C1 | C2 | H2A | 126.9° | 123.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
