HLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | OH | sing | 1.42Å | 1.39Å | |
| N | C2 | sing | 1.35Å | 1.32Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| OH | HO | sing | 0.97Å | 0.95Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | C1 | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | sing | 1.53Å | 1.50Å | |
| CG | CD2 | sing | 1.53Å | 1.54Å | |
| CG | HG | sing | 1.09Å | 1.11Å | |
| CD1 | HD11 | sing | 1.09Å | 1.12Å | |
| CD1 | HD12 | sing | 1.09Å | 1.11Å | |
| CD1 | HD13 | sing | 1.09Å | 1.12Å | |
| CD2 | HD21 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.09Å | 1.12Å | |
| CD2 | HD23 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | H | sing | 1.08Å | 1.10Å | |
| C1 | O3 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | N | C2 | 116.3° | 120.0° |
| OH | N | HN | 124.4° | 120.0° |
| N | OH | HO | 116.3° | 106.8° |
| C2 | N | HN | 119.3° | 120.1° |
| N | C2 | C1 | 118.0° | 120.0° |
| N | C2 | O2 | 121.9° | 120.0° |
| CB | CA | C | 110.4° | 109.4° |
| CB | CA | C1 | 110.7° | 109.4° |
| CB | CA | HA | 107.3° | 109.5° |
| CA | CB | CG | 117.1° | 109.5° |
| CA | CB | HB1 | 109.5° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.4° |
| C | CA | C1 | 107.4° | 109.4° |
| C | CA | HA | 110.7° | 109.5° |
| CA | C | O | 121.3° | 119.9° |
| CA | C | H | 129.6° | 120.1° |
| C1 | CA | HA | 110.3° | 109.5° |
| CA | C1 | O3 | 111.3° | 109.5° |
| CA | C1 | C2 | 107.3° | 109.4° |
| CA | C1 | H1 | 108.7° | 109.5° |
| CG | CB | HB1 | 109.4° | 109.5° |
| CG | CB | HB2 | 109.4° | 109.5° |
| CB | CG | CD1 | 109.6° | 109.5° |
| CB | CG | CD2 | 110.2° | 109.5° |
| CB | CG | HG | 109.1° | 109.5° |
| HB1 | CB | HB2 | 100.7° | 109.4° |
| CD1 | CG | CD2 | 110.1° | 109.5° |
| CD1 | CG | HG | 109.2° | 109.5° |
| CG | CD1 | HD11 | 109.6° | 109.5° |
| CG | CD1 | HD12 | 112.2° | 109.5° |
| CG | CD1 | HD13 | 112.1° | 109.5° |
| CD2 | CG | HG | 108.6° | 109.4° |
| CG | CD2 | HD21 | 110.2° | 109.5° |
| CG | CD2 | HD22 | 112.0° | 109.5° |
| CG | CD2 | HD23 | 112.0° | 109.6° |
| HD11 | CD1 | HD12 | 112.2° | 109.4° |
| HD11 | CD1 | HD13 | 112.2° | 109.5° |
| HD12 | CD1 | HD13 | 98.3° | 109.5° |
| HD21 | CD2 | HD22 | 112.0° | 109.4° |
| HD21 | CD2 | HD23 | 111.9° | 109.4° |
| HD22 | CD2 | HD23 | 98.4° | 109.5° |
| O | C | H | 109.0° | 120.0° |
| O3 | C1 | C2 | 106.2° | 109.4° |
| O3 | C1 | H1 | 109.8° | 109.5° |
| C1 | O3 | HO3 | 111.2° | 106.8° |
| C2 | C1 | H1 | 113.6° | 109.4° |
| C1 | C2 | O2 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | N | C2 | HN | 179.9° | 180.0° |
| OH | N | C2 | C1 | 176.2° | 180.0° |
| OH | N | C2 | O2 | 2.0° | 0.0° |
| C2 | N | OH | HO | 179.9° | 180.0° |
| N | C2 | C1 | CA | 118.0° | 60.0° |
| N | C2 | C1 | O3 | 122.9° | 180.0° |
| N | C2 | C1 | O2 | 178.2° | 179.9° |
| N | C2 | C1 | H1 | 2.1° | 59.9° |
| HN | N | OH | HO | 0.0° | 0.0° |
| HN | N | C2 | C1 | 3.7° | 0.1° |
| HN | N | C2 | O2 | 178.1° | 180.0° |
| CB | CA | C | C1 | 120.8° | 119.9° |
| CB | CA | C | HA | 118.7° | 120.0° |
| CB | CA | C1 | HA | 118.7° | 120.0° |
| CA | CB | CG | HB1 | 125.3° | 120.1° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 115.2° | 119.9° |
| CA | CB | CG | CD1 | 67.9° | 65.8° |
| CA | CB | CG | CD2 | 170.8° | 174.1° |
| CA | CB | CG | HG | 51.7° | 54.1° |
| CB | CA | C | O | 62.1° | 125.1° |
| CB | CA | C | H | 117.9° | 54.9° |
| CB | CA | C1 | O3 | 175.7° | 60.0° |
| CB | CA | C1 | C2 | 68.5° | 180.0° |
| CB | CA | C1 | H1 | 54.7° | 60.1° |
| C | CA | C1 | HA | 120.7° | 120.1° |
| C | CA | CB | CG | 65.3° | 65.4° |
| C | CA | CB | HB1 | 169.4° | 54.7° |
| C | CA | CB | HB2 | 60.0° | 174.6° |
| CA | C | O | H | 180.0° | 179.9° |
| C | CA | C1 | O3 | 55.1° | 59.9° |
| C | CA | C1 | C2 | 170.9° | 60.1° |
| C | CA | C1 | H1 | 65.9° | 180.0° |
| C1 | CA | CB | CG | 175.9° | 174.7° |
| C1 | CA | CB | HB1 | 50.6° | 65.2° |
| C1 | CA | CB | HB2 | 58.9° | 54.7° |
| C1 | CA | C | O | 58.7° | 115.0° |
| C1 | CA | C | H | 121.3° | 65.0° |
| CA | C1 | O3 | C2 | 116.5° | 119.9° |
| CA | C1 | O3 | H1 | 120.4° | 120.1° |
| CA | C1 | C2 | H1 | 120.1° | 119.9° |
| CA | C1 | O3 | HO3 | 180.0° | 60.0° |
| CA | C1 | C2 | O2 | 60.3° | 120.1° |
| HA | CA | CB | CG | 55.4° | 54.6° |
| HA | CA | CB | HB1 | 69.8° | 174.7° |
| HA | CA | CB | HB2 | 179.3° | 65.4° |
| HA | CA | C | O | 179.2° | 5.1° |
| HA | CA | C | H | 0.8° | 174.9° |
| HA | CA | C1 | O3 | 65.6° | 180.0° |
| HA | CA | C1 | C2 | 50.2° | 60.0° |
| HA | CA | C1 | H1 | 173.4° | 59.9° |
| CG | CB | HB1 | HB2 | 115.2° | 120.0° |
| CB | CG | CD1 | CD2 | 121.4° | 120.1° |
| CB | CG | CD1 | HG | 119.5° | 120.0° |
| CB | CG | CD2 | HG | 119.4° | 120.0° |
| CB | CG | CD1 | HD11 | 180.0° | 179.9° |
| CB | CG | CD1 | HD12 | 54.7° | 60.0° |
| CB | CG | CD1 | HD13 | 54.8° | 60.0° |
| CB | CG | CD2 | HD21 | 180.0° | 65.0° |
| CB | CG | CD2 | HD22 | 54.7° | 54.9° |
| CB | CG | CD2 | HD23 | 54.7° | 175.0° |
| HB1 | CB | CG | CD1 | 57.4° | 174.1° |
| HB1 | CB | CG | CD2 | 63.9° | 54.0° |
| HB1 | CB | CG | HG | 177.0° | 65.9° |
| HB2 | CB | CG | CD1 | 166.8° | 54.1° |
| HB2 | CB | CG | CD2 | 45.5° | 65.9° |
| HB2 | CB | CG | HG | 73.6° | 174.1° |
| CD1 | CG | CD2 | HG | 119.5° | 120.0° |
| CG | CD1 | HD11 | HD12 | 125.3° | 120.0° |
| CG | CD1 | HD11 | HD13 | 125.2° | 120.0° |
| CG | CD1 | HD12 | HD13 | 118.0° | 120.0° |
| CD1 | CG | CD2 | HD21 | 59.0° | 55.0° |
| CD1 | CG | CD2 | HD22 | 66.3° | 175.0° |
| CD1 | CG | CD2 | HD23 | 175.7° | 64.9° |
| CD2 | CG | CD1 | HD11 | 58.6° | 60.0° |
| CD2 | CG | CD1 | HD12 | 176.1° | 179.9° |
| CD2 | CG | CD1 | HD13 | 66.6° | 60.1° |
| CG | CD2 | HD21 | HD22 | 125.4° | 120.0° |
| CG | CD2 | HD21 | HD23 | 125.3° | 120.1° |
| CG | CD2 | HD22 | HD23 | 117.9° | 120.2° |
| HG | CG | CD1 | HD11 | 60.5° | 60.0° |
| HG | CG | CD1 | HD12 | 64.7° | 60.0° |
| HG | CG | CD1 | HD13 | 174.2° | 180.0° |
| HG | CG | CD2 | HD21 | 60.5° | 175.0° |
| HG | CG | CD2 | HD22 | 174.1° | 65.1° |
| HG | CG | CD2 | HD23 | 64.7° | 55.1° |
| HD11 | CD1 | HD12 | HD13 | 118.1° | 120.0° |
| HD21 | CD2 | HD22 | HD23 | 117.8° | 119.9° |
| O3 | C1 | C2 | H1 | 120.8° | 120.0° |
| O3 | C1 | C2 | O2 | 58.8° | 0.1° |
| C2 | C1 | O3 | HO3 | 63.5° | 60.0° |
| H1 | C1 | O3 | HO3 | 59.7° | 180.0° |
| H1 | C1 | C2 | O2 | 179.6° | 120.0° |
