LML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.30Å | |
| C1 | OXT | sing | 1.34Å | 1.30Å | |
| C1 | CA | sing | 1.51Å | 1.50Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.09Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.09Å | |
| CB | HB2 | sing | 1.09Å | 1.09Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | CD2 | sing | 1.53Å | 1.53Å | |
| CG | HG | sing | 1.09Å | 1.09Å | |
| CD1 | HD11 | sing | 1.09Å | 1.09Å | |
| CD1 | HD12 | sing | 1.09Å | 1.09Å | |
| CD1 | HD13 | sing | 1.09Å | 1.09Å | |
| CD2 | HD21 | sing | 1.09Å | 1.09Å | |
| CD2 | HD22 | sing | 1.09Å | 1.09Å | |
| CD2 | HD23 | sing | 1.09Å | 1.09Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | O2 | sing | 1.34Å | 1.32Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 120.0° | 120.0° |
| O1 | C1 | CA | 120.0° | 120.0° |
| OXT | C1 | CA | 120.0° | 120.0° |
| C1 | OXT | HXT | 120.0° | 120.0° |
| C1 | CA | CB | 120.0° | 109.5° |
| C1 | CA | C | 101.3° | 109.4° |
| C1 | CA | HA | 105.5° | 109.5° |
| CB | CA | C | 113.7° | 109.5° |
| CB | CA | HA | 107.2° | 109.5° |
| CA | CB | CG | 116.0° | 109.5° |
| CA | CB | HB1 | 108.4° | 109.5° |
| CA | CB | HB2 | 108.4° | 109.5° |
| C | CA | HA | 108.5° | 109.5° |
| CA | C | O | 120.5° | 120.0° |
| CA | C | O2 | 115.0° | 120.0° |
| CG | CB | HB1 | 108.3° | 109.4° |
| CG | CB | HB2 | 108.4° | 109.4° |
| CB | CG | CD1 | 111.0° | 109.5° |
| CB | CG | CD2 | 111.0° | 109.4° |
| CB | CG | HG | 108.2° | 109.5° |
| HB1 | CB | HB2 | 107.0° | 109.5° |
| CD1 | CG | CD2 | 112.0° | 109.4° |
| CD1 | CG | HG | 107.2° | 109.5° |
| CG | CD1 | HD11 | 109.5° | 109.5° |
| CG | CD1 | HD12 | 109.4° | 109.5° |
| CG | CD1 | HD13 | 109.5° | 109.5° |
| CD2 | CG | HG | 107.2° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.5° |
| CG | CD2 | HD22 | 109.4° | 109.4° |
| CG | CD2 | HD23 | 109.4° | 109.5° |
| HD11 | CD1 | HD12 | 109.5° | 109.5° |
| HD11 | CD1 | HD13 | 109.6° | 109.4° |
| HD12 | CD1 | HD13 | 109.4° | 109.5° |
| HD21 | CD2 | HD22 | 109.6° | 109.4° |
| HD21 | CD2 | HD23 | 109.4° | 109.5° |
| HD22 | CD2 | HD23 | 109.5° | 109.5° |
| O | C | O2 | 124.5° | 120.0° |
| C | O2 | HO2 | 115.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | CA | 179.8° | 179.9° |
| O1 | C1 | OXT | HXT | 180.0° | 0.0° |
| O1 | C1 | CA | CB | 133.2° | 0.1° |
| O1 | C1 | CA | C | 100.7° | 120.1° |
| O1 | C1 | CA | HA | 12.3° | 120.0° |
| OXT | C1 | CA | CB | 46.6° | 180.0° |
| OXT | C1 | CA | C | 79.4° | 60.0° |
| OXT | C1 | CA | HA | 167.6° | 60.0° |
| CA | C1 | OXT | HXT | 0.2° | 180.0° |
| C1 | CA | CB | C | 120.0° | 120.0° |
| C1 | CA | CB | HA | 120.1° | 120.0° |
| C1 | CA | C | HA | 110.7° | 119.9° |
| C1 | CA | CB | CG | 41.9° | 180.0° |
| C1 | CA | CB | HB1 | 164.0° | 60.1° |
| C1 | CA | CB | HB2 | 80.2° | 60.0° |
| C1 | CA | C | O | 23.9° | 120.0° |
| C1 | CA | C | O2 | 156.1° | 59.9° |
| CB | CA | C | HA | 119.1° | 120.1° |
| CA | CB | CG | HB1 | 122.1° | 120.0° |
| CA | CB | CG | HB2 | 122.1° | 120.0° |
| CA | CB | HB1 | HB2 | 116.7° | 120.1° |
| CA | CB | CG | CD1 | 97.7° | 180.0° |
| CA | CB | CG | CD2 | 137.0° | 60.0° |
| CA | CB | CG | HG | 19.7° | 59.9° |
| CB | CA | C | O | 106.2° | 0.0° |
| CB | CA | C | O2 | 73.8° | 179.9° |
| C | CA | CB | CG | 161.9° | 60.0° |
| C | CA | CB | HB1 | 76.0° | 180.0° |
| C | CA | CB | HB2 | 39.8° | 59.9° |
| CA | C | O | O2 | 180.0° | 179.9° |
| CA | C | O2 | HO2 | 179.9° | 180.0° |
| HA | CA | CB | CG | 78.2° | 60.0° |
| HA | CA | CB | HB1 | 43.9° | 60.0° |
| HA | CA | CB | HB2 | 159.7° | 180.0° |
| HA | CA | C | O | 134.7° | 120.1° |
| HA | CA | C | O2 | 45.3° | 60.0° |
| CG | CB | HB1 | HB2 | 116.7° | 119.9° |
| CB | CG | CD1 | CD2 | 124.7° | 120.0° |
| CB | CG | CD1 | HG | 118.0° | 120.0° |
| CB | CG | CD2 | HG | 118.0° | 120.0° |
| CB | CG | CD1 | HD11 | 9.6° | 180.0° |
| CB | CG | CD1 | HD12 | 129.6° | 60.0° |
| CB | CG | CD1 | HD13 | 110.5° | 60.0° |
| CB | CG | CD2 | HD21 | 101.0° | 60.0° |
| CB | CG | CD2 | HD22 | 139.0° | 60.0° |
| CB | CG | CD2 | HD23 | 18.9° | 179.9° |
| HB1 | CB | CG | CD1 | 140.2° | 60.0° |
| HB1 | CB | CG | CD2 | 14.9° | 60.0° |
| HB1 | CB | CG | HG | 102.4° | 180.0° |
| HB2 | CB | CG | CD1 | 24.4° | 60.0° |
| HB2 | CB | CG | CD2 | 100.9° | 180.0° |
| HB2 | CB | CG | HG | 141.8° | 60.0° |
| CD1 | CG | CD2 | HG | 117.3° | 120.0° |
| CG | CD1 | HD11 | HD12 | 119.9° | 120.0° |
| CG | CD1 | HD11 | HD13 | 120.1° | 120.0° |
| CG | CD1 | HD12 | HD13 | 119.9° | 120.0° |
| CD1 | CG | CD2 | HD21 | 134.3° | 60.0° |
| CD1 | CG | CD2 | HD22 | 14.3° | 180.0° |
| CD1 | CG | CD2 | HD23 | 105.8° | 60.0° |
| CD2 | CG | CD1 | HD11 | 115.1° | 60.0° |
| CD2 | CG | CD1 | HD12 | 4.9° | 180.0° |
| CD2 | CG | CD1 | HD13 | 124.8° | 60.0° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
| CG | CD2 | HD21 | HD23 | 119.9° | 120.0° |
| CG | CD2 | HD22 | HD23 | 119.9° | 120.0° |
| HG | CG | CD1 | HD11 | 127.7° | 60.0° |
| HG | CG | CD1 | HD12 | 112.3° | 60.0° |
| HG | CG | CD1 | HD13 | 7.6° | 180.0° |
| HG | CG | CD2 | HD21 | 17.0° | 179.9° |
| HG | CG | CD2 | HD22 | 103.0° | 60.0° |
| HG | CG | CD2 | HD23 | 137.0° | 60.0° |
| HD11 | CD1 | HD12 | HD13 | 120.1° | 119.9° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| O | C | O2 | HO2 | 0.1° | 0.1° |
