LDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | P3 | sing | 1.82Å | 1.83Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O32 | P3 | doub | 1.48Å | 1.55Å | |
| O31 | P3 | sing | 1.61Å | 1.52Å | |
| P3 | C4 | sing | 1.82Å | 1.81Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O62 | C6 | doub | 1.21Å | 1.25Å | |
| O61 | C6 | sing | 1.34Å | 1.23Å | |
| C7 | CG1 | sing | 1.53Å | 1.49Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| OE1 | CD | doub | 1.21Å | 1.25Å | |
| CD | OE2 | sing | 1.34Å | 1.25Å | |
| CD | CG1 | sing | 1.51Å | 1.52Å | |
| CD2 | CG | sing | 1.53Å | 1.52Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| O61 | HO61 | sing | 0.97Å | 0.95Å | |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1B | sing | 1.09Å | 1.10Å | |
| CD2 | HD2 | sing | 1.09Å | 1.10Å | |
| CD2 | HD2A | sing | 1.09Å | 1.10Å | |
| CD2 | HD2B | sing | 1.09Å | 1.10Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
| CG1 | HG1 | sing | 1.09Å | 1.10Å | |
| CG1 | HG1A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG | C1 | C2 | 112.3° | 109.5° |
| CG | C1 | H1 | 108.5° | 109.4° |
| CG | C1 | H1A | 108.5° | 109.4° |
| C1 | CG | CD2 | 109.0° | 109.5° |
| C1 | CG | CD1 | 112.6° | 109.5° |
| C1 | CG | HG | 107.9° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H1A | 108.5° | 109.4° |
| C1 | C2 | N1 | 111.3° | 109.5° |
| C1 | C2 | P3 | 116.4° | 109.5° |
| C1 | C2 | H2 | 101.8° | 109.4° |
| H1 | C1 | H1A | 110.4° | 109.5° |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| C2 | N1 | HN1A | 109.4° | 111.0° |
| N1 | C2 | P3 | 104.6° | 109.5° |
| N1 | C2 | H2 | 114.2° | 109.5° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| P3 | C2 | H2 | 108.8° | 109.5° |
| C2 | P3 | O32 | 110.8° | 109.5° |
| C2 | P3 | O31 | 104.6° | 109.5° |
| C2 | P3 | C4 | 109.9° | 109.5° |
| O32 | P3 | O31 | 109.8° | 109.5° |
| O32 | P3 | C4 | 113.0° | 109.4° |
| O31 | P3 | C4 | 108.4° | 109.5° |
| P3 | O31 | HO31 | 109.5° | 114.0° |
| P3 | C4 | C5 | 116.5° | 109.5° |
| P3 | C4 | H4 | 107.2° | 109.5° |
| P3 | C4 | H4A | 107.2° | 109.5° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C5 | C4 | H4A | 107.2° | 109.5° |
| C4 | C5 | C6 | 114.7° | 109.5° |
| C4 | C5 | C7 | 109.3° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.5° |
| H4 | C4 | H4A | 111.6° | 109.5° |
| C6 | C5 | C7 | 114.0° | 109.5° |
| C6 | C5 | H5 | 102.2° | 109.5° |
| C5 | C6 | O62 | 120.1° | 120.0° |
| C5 | C6 | O61 | 116.2° | 120.0° |
| C7 | C5 | H5 | 108.5° | 109.5° |
| C5 | C7 | CG1 | 114.7° | 109.4° |
| C5 | C7 | H7 | 107.8° | 109.5° |
| C5 | C7 | H7A | 107.8° | 109.5° |
| O62 | C6 | O61 | 123.7° | 120.0° |
| C6 | O61 | HO61 | 109.5° | 117.0° |
| CG1 | C7 | H7 | 107.7° | 109.5° |
| CG1 | C7 | H7A | 107.8° | 109.5° |
| C7 | CG1 | CD | 112.1° | 109.5° |
| C7 | CG1 | HG1 | 108.6° | 109.5° |
| C7 | CG1 | HG1A | 108.7° | 109.5° |
| H7 | C7 | H7A | 111.1° | 109.5° |
| OE1 | CD | OE2 | 122.8° | 120.0° |
| OE1 | CD | CG1 | 118.3° | 120.0° |
| OE2 | CD | CG1 | 118.9° | 120.0° |
| CD | OE2 | HOE2 | 109.5° | 117.0° |
| CD | CG1 | HG1 | 108.6° | 109.5° |
| CD | CG1 | HG1A | 108.6° | 109.4° |
| CD2 | CG | CD1 | 110.4° | 109.5° |
| CD2 | CG | HG | 110.3° | 109.4° |
| CG | CD2 | HD2 | 109.5° | 109.4° |
| CG | CD2 | HD2A | 109.5° | 109.5° |
| CG | CD2 | HD2B | 109.4° | 109.4° |
| CD1 | CG | HG | 106.5° | 109.4° |
| CG | CD1 | HD1 | 109.5° | 109.5° |
| CG | CD1 | HD1A | 109.4° | 109.4° |
| CG | CD1 | HD1B | 109.5° | 109.4° |
| HD1 | CD1 | HD1A | 109.5° | 109.5° |
| HD1 | CD1 | HD1B | 109.4° | 109.5° |
| HD1A | CD1 | HD1B | 109.5° | 109.5° |
| HD2 | CD2 | HD2A | 109.5° | 109.5° |
| HD2 | CD2 | HD2B | 109.5° | 109.5° |
| HD2A | CD2 | HD2B | 109.5° | 109.5° |
| HG1 | CG1 | HG1A | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG | C1 | C2 | H1 | 120.0° | 120.0° |
| CG | C1 | C2 | H1A | 120.0° | 120.0° |
| CG | C1 | H1 | H1A | 118.8° | 120.0° |
| CG | C1 | C2 | N1 | 71.6° | 174.4° |
| CG | C1 | C2 | P3 | 168.6° | 65.6° |
| CG | C1 | C2 | H2 | 50.5° | 54.4° |
| C1 | CG | CD2 | CD1 | 124.2° | 120.1° |
| C1 | CG | CD2 | HG | 118.3° | 120.0° |
| C1 | CG | CD1 | HG | 118.1° | 120.0° |
| C1 | CG | CD1 | HD1 | 180.0° | 180.0° |
| C1 | CG | CD1 | HD1A | 60.0° | 60.0° |
| C1 | CG | CD1 | HD1B | 60.0° | 60.0° |
| C1 | CG | CD2 | HD2 | 180.0° | 59.9° |
| C1 | CG | CD2 | HD2A | 60.0° | 180.0° |
| C1 | CG | CD2 | HD2B | 60.0° | 60.0° |
| C2 | C1 | H1 | H1A | 118.8° | 120.0° |
| C1 | C2 | N1 | P3 | 126.5° | 120.0° |
| C1 | C2 | N1 | H2 | 114.6° | 120.0° |
| C1 | C2 | N1 | HN1 | 180.0° | 60.0° |
| C1 | C2 | N1 | HN1A | 60.0° | 63.9° |
| C1 | C2 | P3 | H2 | 114.3° | 119.9° |
| C1 | C2 | P3 | O32 | 58.8° | 66.5° |
| C1 | C2 | P3 | O31 | 177.0° | 53.5° |
| C1 | C2 | P3 | C4 | 66.8° | 173.5° |
| C2 | C1 | CG | CD2 | 175.0° | 175.4° |
| C2 | C1 | CG | CD1 | 62.1° | 64.6° |
| C2 | C1 | CG | HG | 55.2° | 55.4° |
| H1 | C1 | C2 | N1 | 168.4° | 54.4° |
| H1 | C1 | C2 | P3 | 48.7° | 174.4° |
| H1 | C1 | C2 | H2 | 69.5° | 65.6° |
| H1 | C1 | CG | CD2 | 65.0° | 64.6° |
| H1 | C1 | CG | CD1 | 57.9° | 55.5° |
| H1 | C1 | CG | HG | 175.2° | 175.4° |
| H1A | C1 | C2 | N1 | 48.4° | 65.7° |
| H1A | C1 | C2 | P3 | 71.4° | 54.4° |
| H1A | C1 | C2 | H2 | 170.5° | 174.3° |
| H1A | C1 | CG | CD2 | 55.0° | 55.4° |
| H1A | C1 | CG | CD1 | 177.9° | 175.5° |
| H1A | C1 | CG | HG | 64.7° | 64.6° |
| C2 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C2 | P3 | H2 | 122.4° | 120.0° |
| N1 | C2 | P3 | O32 | 64.5° | 173.4° |
| N1 | C2 | P3 | O31 | 53.7° | 66.5° |
| N1 | C2 | P3 | C4 | 169.9° | 53.5° |
| HN1 | N1 | C2 | P3 | 53.4° | 60.0° |
| HN1 | N1 | C2 | H2 | 65.5° | 180.0° |
| HN1A | N1 | C2 | P3 | 66.5° | 176.1° |
| HN1A | N1 | C2 | H2 | 174.6° | 56.0° |
| C2 | P3 | O32 | O31 | 115.0° | 120.0° |
| C2 | P3 | O32 | C4 | 123.8° | 120.0° |
| C2 | P3 | O31 | C4 | 117.2° | 120.0° |
| C2 | P3 | C4 | C5 | 134.6° | 175.0° |
| C2 | P3 | C4 | H4 | 105.4° | 65.0° |
| C2 | P3 | C4 | H4A | 14.6° | 55.0° |
| C2 | P3 | O31 | HO31 | 118.9° | 59.9° |
| H2 | C2 | P3 | O32 | 173.1° | 53.4° |
| H2 | C2 | P3 | O31 | 68.7° | 173.4° |
| H2 | C2 | P3 | C4 | 47.5° | 66.6° |
| O32 | P3 | O31 | C4 | 123.9° | 120.0° |
| O32 | P3 | C4 | C5 | 10.3° | 55.0° |
| O32 | P3 | C4 | H4 | 130.3° | 175.0° |
| O32 | P3 | C4 | H4A | 109.7° | 65.0° |
| O32 | P3 | O31 | HO31 | 0.0° | 180.0° |
| O31 | P3 | C4 | C5 | 111.7° | 65.0° |
| O31 | P3 | C4 | H4 | 8.3° | 55.0° |
| O31 | P3 | C4 | H4A | 128.3° | 175.0° |
| P3 | C4 | C5 | H4 | 120.0° | 120.0° |
| P3 | C4 | C5 | H4A | 120.0° | 120.0° |
| P3 | C4 | H4 | H4A | 117.1° | 120.0° |
| P3 | C4 | C5 | C6 | 44.9° | 75.0° |
| P3 | C4 | C5 | C7 | 174.3° | 165.0° |
| P3 | C4 | C5 | H5 | 68.1° | 45.0° |
| C4 | P3 | O31 | HO31 | 123.9° | 60.0° |
| C5 | C4 | H4 | H4A | 117.1° | 120.0° |
| C4 | C5 | C6 | C7 | 127.1° | 120.0° |
| C4 | C5 | C6 | H5 | 116.2° | 120.0° |
| C4 | C5 | C7 | H5 | 117.1° | 120.0° |
| C4 | C5 | C6 | O62 | 16.7° | 0.1° |
| C4 | C5 | C6 | O61 | 164.1° | 180.0° |
| C4 | C5 | C7 | CG1 | 60.2° | 175.0° |
| C4 | C5 | C7 | H7 | 179.8° | 65.0° |
| C4 | C5 | C7 | H7A | 59.8° | 55.0° |
| H4 | C4 | C5 | C6 | 75.1° | 45.0° |
| H4 | C4 | C5 | C7 | 54.3° | 75.0° |
| H4 | C4 | C5 | H5 | 171.9° | 165.0° |
| H4A | C4 | C5 | C6 | 164.9° | 165.0° |
| H4A | C4 | C5 | C7 | 65.7° | 45.0° |
| H4A | C4 | C5 | H5 | 51.9° | 75.0° |
| C6 | C5 | C7 | H5 | 113.1° | 120.0° |
| C5 | C6 | O62 | O61 | 179.1° | 179.9° |
| C6 | C5 | C7 | CG1 | 170.0° | 65.0° |
| C6 | C5 | C7 | H7 | 50.0° | 55.0° |
| C6 | C5 | C7 | H7A | 70.0° | 174.9° |
| C5 | C6 | O61 | HO61 | 179.1° | 179.9° |
| C7 | C5 | C6 | O62 | 110.3° | 120.0° |
| C7 | C5 | C6 | O61 | 68.8° | 60.0° |
| C5 | C7 | CG1 | H7 | 120.0° | 120.0° |
| C5 | C7 | CG1 | H7A | 120.0° | 120.0° |
| C5 | C7 | H7 | H7A | 117.8° | 120.0° |
| C5 | C7 | CG1 | CD | 62.6° | 180.0° |
| C5 | C7 | CG1 | HG1 | 177.4° | 60.0° |
| C5 | C7 | CG1 | HG1A | 57.4° | 60.0° |
| H5 | C5 | C6 | O62 | 132.9° | 119.9° |
| H5 | C5 | C6 | O61 | 47.9° | 60.0° |
| H5 | C5 | C7 | CG1 | 56.9° | 55.0° |
| H5 | C5 | C7 | H7 | 63.1° | 175.0° |
| H5 | C5 | C7 | H7A | 176.9° | 65.0° |
| O62 | C6 | O61 | HO61 | 0.0° | 0.0° |
| CG1 | C7 | H7 | H7A | 117.9° | 120.1° |
| C7 | CG1 | CD | OE1 | 122.4° | 0.0° |
| C7 | CG1 | CD | OE2 | 56.8° | 180.0° |
| C7 | CG1 | CD | HG1 | 120.0° | 120.1° |
| C7 | CG1 | CD | HG1A | 120.0° | 120.0° |
| C7 | CG1 | HG1 | HG1A | 119.0° | 120.1° |
| H7 | C7 | CG1 | CD | 57.4° | 60.0° |
| H7 | C7 | CG1 | HG1 | 62.6° | 180.0° |
| H7 | C7 | CG1 | HG1A | 177.4° | 60.0° |
| H7A | C7 | CG1 | CD | 177.4° | 60.0° |
| H7A | C7 | CG1 | HG1 | 57.4° | 60.0° |
| H7A | C7 | CG1 | HG1A | 62.6° | 180.0° |
| OE1 | CD | OE2 | CG1 | 179.2° | 179.9° |
| OE1 | CD | OE2 | HOE2 | 0.0° | 0.0° |
| OE1 | CD | CG1 | HG1 | 117.6° | 120.0° |
| OE1 | CD | CG1 | HG1A | 2.4° | 120.1° |
| OE2 | CD | CG1 | HG1 | 63.2° | 59.9° |
| OE2 | CD | CG1 | HG1A | 176.9° | 60.0° |
| CG1 | CD | OE2 | HOE2 | 179.2° | 180.0° |
| CD | CG1 | HG1 | HG1A | 118.9° | 119.9° |
| CD2 | CG | CD1 | HG | 119.7° | 119.9° |
| CD2 | CG | CD1 | HD1 | 57.9° | 60.0° |
| CD2 | CG | CD1 | HD1A | 62.1° | 180.0° |
| CD2 | CG | CD1 | HD1B | 177.9° | 60.1° |
| CG | CD2 | HD2 | HD2A | 120.0° | 120.0° |
| CG | CD2 | HD2 | HD2B | 120.0° | 119.9° |
| CG | CD2 | HD2A | HD2B | 120.0° | 120.0° |
| CG | CD1 | HD1 | HD1A | 120.0° | 119.9° |
| CG | CD1 | HD1 | HD1B | 120.0° | 120.0° |
| CG | CD1 | HD1A | HD1B | 120.0° | 119.9° |
| CD1 | CG | CD2 | HD2 | 55.8° | 180.0° |
| CD1 | CG | CD2 | HD2A | 175.8° | 60.0° |
| CD1 | CG | CD2 | HD2B | 64.2° | 60.1° |
| HG | CG | CD1 | HD1 | 61.8° | 60.0° |
| HG | CG | CD1 | HD1A | 178.1° | 60.1° |
| HG | CG | CD1 | HD1B | 58.1° | 180.0° |
| HG | CG | CD2 | HD2 | 61.7° | 60.1° |
| HG | CG | CD2 | HD2A | 58.4° | 59.9° |
| HG | CG | CD2 | HD2B | 178.3° | 180.0° |
| HD1 | CD1 | HD1A | HD1B | 120.0° | 120.1° |
| HD2 | CD2 | HD2A | HD2B | 120.0° | 120.0° |
