MHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | CN | sing | 1.47Å | 1.50Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.51Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | sing | 1.53Å | 1.51Å | |
| CG | CD2 | sing | 1.53Å | 1.52Å | |
| CG | OD3 | sing | 1.43Å | 1.43Å | |
| 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 | 1.11Å | |
| CD2 | HD23 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CN | HN1 | sing | 1.09Å | 1.11Å | |
| CN | HN2 | sing | 1.09Å | 1.12Å | |
| CN | HN3 | sing | 1.09Å | 1.12Å | |
| OD3 | HD3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | CN | 119.1° | 106.7° |
| CA | N | H | 108.7° | 106.8° |
| N | CA | CB | 112.4° | 109.5° |
| N | CA | C | 107.0° | 109.5° |
| N | CA | HA | 108.8° | 109.5° |
| CN | N | H | 108.7° | 106.7° |
| N | CN | HN1 | 119.2° | 109.5° |
| N | CN | HN2 | 108.8° | 109.5° |
| N | CN | HN3 | 108.7° | 109.5° |
| CB | CA | C | 108.4° | 109.5° |
| CB | CA | HA | 107.4° | 109.4° |
| CA | CB | CG | 118.8° | 109.4° |
| CA | CB | HB2 | 108.9° | 109.5° |
| CA | CB | HB3 | 108.9° | 109.5° |
| C | CA | HA | 112.8° | 109.4° |
| CA | C | O | 120.6° | 120.0° |
| CA | C | OXT | 118.5° | 120.0° |
| CG | CB | HB2 | 108.9° | 109.5° |
| CG | CB | HB3 | 108.9° | 109.5° |
| CB | CG | CD1 | 108.8° | 109.5° |
| CB | CG | CD2 | 110.0° | 109.5° |
| CB | CG | OD3 | 110.0° | 109.4° |
| HB2 | CB | HB3 | 101.1° | 109.5° |
| CD1 | CG | CD2 | 108.9° | 109.5° |
| CD1 | CG | OD3 | 109.8° | 109.5° |
| CG | CD1 | HD11 | 108.8° | 109.5° |
| CG | CD1 | HD12 | 112.4° | 109.5° |
| CG | CD1 | HD13 | 112.4° | 109.5° |
| CD2 | CG | OD3 | 109.3° | 109.5° |
| CG | CD2 | HD21 | 110.0° | 109.5° |
| CG | CD2 | HD22 | 112.0° | 109.4° |
| CG | CD2 | HD23 | 112.1° | 109.4° |
| CG | OD3 | HD3 | 110.0° | 106.9° |
| HD11 | CD1 | HD12 | 112.5° | 109.5° |
| HD11 | CD1 | HD13 | 112.4° | 109.4° |
| HD12 | CD1 | HD13 | 98.0° | 109.4° |
| HD21 | CD2 | HD22 | 112.0° | 109.4° |
| HD21 | CD2 | HD23 | 112.0° | 109.5° |
| HD22 | CD2 | HD23 | 98.3° | 109.5° |
| O | C | OXT | 120.9° | 120.0° |
| C | OXT | HXT | 118.5° | 120.0° |
| HN1 | CN | HN2 | 108.7° | 109.5° |
| HN1 | CN | HN3 | 108.7° | 109.5° |
| HN2 | CN | HN3 | 101.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | CN | H | 125.2° | 113.9° |
| N | CA | CB | C | 118.1° | 120.1° |
| N | CA | CB | HA | 119.7° | 120.0° |
| N | CA | C | HA | 119.7° | 120.0° |
| N | CA | CB | CG | 103.6° | 66.0° |
| N | CA | CB | HB2 | 21.7° | 173.9° |
| N | CA | CB | HB3 | 131.1° | 53.9° |
| N | CA | C | O | 77.5° | 150.0° |
| N | CA | C | OXT | 101.1° | 30.1° |
| CA | N | CN | HN1 | 180.0° | 179.9° |
| CA | N | CN | HN2 | 54.7° | 60.0° |
| CA | N | CN | HN3 | 54.7° | 59.9° |
| CN | N | CA | CB | 44.6° | 156.5° |
| CN | N | CA | C | 74.3° | 83.4° |
| CN | N | CA | HA | 163.5° | 36.6° |
| N | CN | HN1 | HN2 | 125.3° | 120.1° |
| N | CN | HN1 | HN3 | 125.3° | 120.0° |
| N | CN | HN2 | HN3 | 114.4° | 120.0° |
| H | N | CA | CB | 169.8° | 42.7° |
| H | N | CA | C | 50.9° | 162.8° |
| H | N | CA | HA | 71.3° | 77.2° |
| H | N | CN | HN1 | 54.8° | 66.2° |
| H | N | CN | HN2 | 70.5° | 53.9° |
| H | N | CN | HN3 | 179.9° | 173.8° |
| CB | CA | C | HA | 118.8° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | CG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 114.6° | 120.0° |
| CA | CB | CG | CD1 | 67.1° | 174.4° |
| CA | CB | CG | CD2 | 173.7° | 54.4° |
| CA | CB | CG | OD3 | 53.2° | 65.7° |
| CB | CA | C | O | 44.0° | 90.0° |
| CB | CA | C | OXT | 137.4° | 90.0° |
| C | CA | CB | CG | 138.3° | 54.1° |
| C | CA | CB | HB2 | 96.4° | 66.0° |
| C | CA | CB | HB3 | 13.1° | 174.0° |
| CA | C | O | OXT | 178.5° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| HA | CA | CB | CG | 16.1° | 174.0° |
| HA | CA | CB | HB2 | 141.4° | 54.0° |
| HA | CA | CB | HB3 | 109.2° | 66.0° |
| HA | CA | C | O | 162.9° | 30.0° |
| HA | CA | C | OXT | 18.6° | 150.0° |
| CG | CB | HB2 | HB3 | 114.6° | 120.0° |
| CB | CG | CD1 | CD2 | 119.9° | 120.0° |
| CB | CG | CD1 | OD3 | 120.4° | 119.9° |
| CB | CG | CD2 | OD3 | 120.9° | 120.0° |
| CB | CG | CD1 | HD11 | 180.0° | 180.0° |
| CB | CG | CD1 | HD12 | 54.7° | 59.9° |
| CB | CG | CD1 | HD13 | 54.7° | 60.0° |
| CB | CG | CD2 | HD21 | 180.0° | 51.8° |
| CB | CG | CD2 | HD22 | 54.7° | 68.2° |
| CB | CG | CD2 | HD23 | 54.7° | 171.9° |
| CB | CG | OD3 | HD3 | 180.0° | 60.1° |
| HB2 | CB | CG | CD1 | 58.2° | 65.6° |
| HB2 | CB | CG | CD2 | 61.0° | 174.4° |
| HB2 | CB | CG | OD3 | 178.5° | 54.4° |
| HB3 | CB | CG | CD1 | 167.6° | 54.4° |
| HB3 | CB | CG | CD2 | 48.4° | 65.6° |
| HB3 | CB | CG | OD3 | 72.1° | 174.4° |
| CD1 | CG | CD2 | OD3 | 119.9° | 120.0° |
| CG | CD1 | HD11 | HD12 | 125.3° | 120.1° |
| CG | CD1 | HD11 | HD13 | 125.2° | 120.0° |
| CG | CD1 | HD12 | HD13 | 118.3° | 120.0° |
| CD1 | CG | CD2 | HD21 | 60.8° | 68.2° |
| CD1 | CG | CD2 | HD22 | 64.5° | 171.8° |
| CD1 | CG | CD2 | HD23 | 173.9° | 51.9° |
| CD1 | CG | OD3 | HD3 | 60.3° | 59.9° |
| CD2 | CG | CD1 | HD11 | 60.1° | 60.0° |
| CD2 | CG | CD1 | HD12 | 174.6° | 179.9° |
| CD2 | CG | CD1 | HD13 | 65.2° | 60.0° |
| CG | CD2 | HD21 | HD22 | 125.3° | 120.0° |
| CG | CD2 | HD21 | HD23 | 125.3° | 120.0° |
| CG | CD2 | HD22 | HD23 | 117.9° | 119.9° |
| CD2 | CG | OD3 | HD3 | 59.1° | 179.9° |
| OD3 | CG | CD1 | HD11 | 59.6° | 60.1° |
| OD3 | CG | CD1 | HD12 | 65.7° | 60.0° |
| OD3 | CG | CD1 | HD13 | 175.2° | 179.9° |
| OD3 | CG | CD2 | HD21 | 59.1° | 171.8° |
| OD3 | CG | CD2 | HD22 | 175.6° | 51.8° |
| OD3 | CG | CD2 | HD23 | 66.2° | 68.2° |
| HD11 | CD1 | HD12 | HD13 | 118.4° | 119.9° |
| HD21 | CD2 | HD22 | HD23 | 117.8° | 120.0° |
| O | C | OXT | HXT | 1.4° | 0.0° |
| HN1 | CN | HN2 | HN3 | 114.4° | 120.0° |
