MLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CN | sing | 1.47Å | 1.51Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CN | HN1 | sing | 1.09Å | 1.10Å | |
| CN | HN2 | sing | 1.09Å | 1.10Å | |
| CN | HN3 | sing | 1.09Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | sing | 1.53Å | 1.50Å | |
| CG | CD2 | sing | 1.53Å | 1.52Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CD1 | HD11 | sing | 1.09Å | 1.10Å | |
| CD1 | HD12 | sing | 1.09Å | 1.10Å | |
| CD1 | HD13 | sing | 1.09Å | 1.10Å | |
| CD2 | HD21 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| CD2 | HD23 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | N | CA | 119.5° | 111.0° |
| CN | N | H | 106.3° | 111.0° |
| N | CN | HN1 | 109.5° | 109.4° |
| N | CN | HN2 | 109.5° | 109.5° |
| N | CN | HN3 | 109.4° | 109.4° |
| CA | N | H | 106.2° | 111.0° |
| N | CA | CB | 106.5° | 109.5° |
| N | CA | C | 112.8° | 109.5° |
| N | CA | HA | 110.7° | 109.5° |
| HN1 | CN | HN2 | 109.5° | 109.5° |
| HN1 | CN | HN3 | 109.4° | 109.5° |
| HN2 | CN | HN3 | 109.5° | 109.5° |
| CB | CA | C | 113.2° | 109.5° |
| CB | CA | HA | 110.2° | 109.4° |
| CA | CB | CG | 117.7° | 109.5° |
| CA | CB | HB2 | 106.8° | 109.5° |
| CA | CB | HB3 | 106.8° | 109.5° |
| C | CA | HA | 103.5° | 109.4° |
| CA | C | O | 122.6° | 120.0° |
| CA | C | OXT | 117.5° | 120.0° |
| CG | CB | HB2 | 106.8° | 109.5° |
| CG | CB | HB3 | 106.8° | 109.5° |
| CB | CG | CD1 | 109.9° | 109.5° |
| CB | CG | CD2 | 109.6° | 109.5° |
| CB | CG | HG | 110.1° | 109.5° |
| HB2 | CB | HB3 | 112.0° | 109.5° |
| CD1 | CG | CD2 | 112.4° | 109.5° |
| CD1 | CG | HG | 107.2° | 109.4° |
| CG | CD1 | HD11 | 109.5° | 109.5° |
| CG | CD1 | HD12 | 109.5° | 109.5° |
| CG | CD1 | HD13 | 109.4° | 109.4° |
| CD2 | CG | HG | 107.5° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.5° |
| CG | CD2 | HD22 | 109.5° | 109.5° |
| CG | CD2 | HD23 | 109.4° | 109.5° |
| HD11 | CD1 | HD12 | 109.5° | 109.5° |
| HD11 | CD1 | HD13 | 109.5° | 109.5° |
| HD12 | CD1 | HD13 | 109.5° | 109.5° |
| HD21 | CD2 | HD22 | 109.4° | 109.5° |
| HD21 | CD2 | HD23 | 109.5° | 109.4° |
| HD22 | CD2 | HD23 | 109.5° | 109.4° |
| O | C | OXT | 119.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | N | CA | H | 120.0° | 124.0° |
| N | CN | HN1 | HN2 | 120.0° | 120.0° |
| N | CN | HN1 | HN3 | 120.0° | 120.0° |
| N | CN | HN2 | HN3 | 120.0° | 120.0° |
| CN | N | CA | CB | 59.1° | 153.9° |
| CN | N | CA | C | 65.6° | 86.0° |
| CN | N | CA | HA | 178.9° | 34.0° |
| CA | N | CN | HN1 | 180.0° | 64.7° |
| CA | N | CN | HN2 | 60.0° | 55.3° |
| CA | N | CN | HN3 | 60.0° | 175.3° |
| N | CA | CB | C | 124.5° | 120.1° |
| N | CA | CB | HA | 120.1° | 120.0° |
| N | CA | C | HA | 119.7° | 120.0° |
| N | CA | CB | CG | 55.8° | 65.6° |
| N | CA | CB | HB2 | 64.2° | 54.4° |
| N | CA | CB | HB3 | 175.8° | 174.3° |
| N | CA | C | O | 0.7° | 27.1° |
| N | CA | C | OXT | 176.9° | 152.9° |
| H | N | CN | HN1 | 60.0° | 59.3° |
| H | N | CN | HN2 | 60.0° | 179.3° |
| H | N | CN | HN3 | 180.0° | 60.7° |
| H | N | CA | CB | 179.1° | 29.9° |
| H | N | CA | C | 54.4° | 150.0° |
| H | N | CA | HA | 61.1° | 90.0° |
| HN1 | CN | HN2 | HN3 | 120.0° | 120.0° |
| CB | CA | C | HA | 119.3° | 119.9° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 116.6° | 120.0° |
| CA | CB | CG | CD1 | 174.1° | 174.3° |
| CA | CB | CG | CD2 | 61.9° | 65.7° |
| CA | CB | CG | HG | 56.2° | 54.4° |
| CB | CA | C | O | 120.3° | 92.9° |
| CB | CA | C | OXT | 62.1° | 87.0° |
| C | CA | CB | CG | 179.7° | 174.3° |
| C | CA | CB | HB2 | 60.3° | 65.7° |
| C | CA | CB | HB3 | 59.7° | 54.3° |
| CA | C | O | OXT | 177.5° | 179.9° |
| CA | C | OXT | HXT | 177.7° | 180.0° |
| HA | CA | CB | CG | 64.3° | 54.3° |
| HA | CA | CB | HB2 | 175.7° | 174.3° |
| HA | CA | CB | HB3 | 55.7° | 65.7° |
| HA | CA | C | O | 120.4° | 147.1° |
| HA | CA | C | OXT | 57.2° | 32.9° |
| CG | CB | HB2 | HB3 | 116.6° | 120.0° |
| CB | CG | CD1 | CD2 | 122.4° | 120.1° |
| CB | CG | CD1 | HG | 119.7° | 120.0° |
| CB | CG | CD2 | HG | 119.7° | 120.1° |
| CB | CG | CD1 | HD11 | 180.0° | 175.4° |
| CB | CG | CD1 | HD12 | 60.0° | 55.3° |
| CB | CG | CD1 | HD13 | 60.0° | 64.6° |
| CB | CG | CD2 | HD21 | 180.0° | 60.0° |
| CB | CG | CD2 | HD22 | 60.0° | 180.0° |
| CB | CG | CD2 | HD23 | 60.0° | 60.0° |
| HB2 | CB | CG | CD1 | 54.1° | 54.3° |
| HB2 | CB | CG | CD2 | 178.1° | 174.4° |
| HB2 | CB | CG | HG | 63.8° | 65.6° |
| HB3 | CB | CG | CD1 | 65.9° | 65.7° |
| HB3 | CB | CG | CD2 | 58.2° | 54.4° |
| HB3 | CB | CG | HG | 176.2° | 174.4° |
| CD1 | CG | CD2 | HG | 117.8° | 119.9° |
| CG | CD1 | HD11 | HD12 | 120.0° | 120.1° |
| CG | CD1 | HD11 | HD13 | 120.0° | 119.9° |
| CG | CD1 | HD12 | HD13 | 120.0° | 119.9° |
| CD1 | CG | CD2 | HD21 | 57.4° | 180.0° |
| CD1 | CG | CD2 | HD22 | 62.5° | 59.9° |
| CD1 | CG | CD2 | HD23 | 177.4° | 60.1° |
| CD2 | CG | CD1 | HD11 | 57.6° | 64.5° |
| CD2 | CG | CD1 | HD12 | 177.6° | 175.4° |
| CD2 | CG | CD1 | HD13 | 62.4° | 55.5° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.1° |
| CG | CD2 | HD21 | HD23 | 120.0° | 120.0° |
| CG | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| HG | CG | CD1 | HD11 | 60.3° | 55.4° |
| HG | CG | CD1 | HD12 | 59.7° | 64.6° |
| HG | CG | CD1 | HD13 | 179.7° | 175.4° |
| HG | CG | CD2 | HD21 | 60.3° | 60.1° |
| HG | CG | CD2 | HD22 | 179.7° | 60.0° |
| HG | CG | CD2 | HD23 | 59.7° | 179.9° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 120.0° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 119.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
