MLU
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 | 1.48Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| CB | CG | sing | 1.53Å | 1.49Å | |
| CG | CD1 | sing | 1.53Å | 1.49Å | |
| CG | CD2 | sing | 1.53Å | 1.41Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CN | HCN1 | sing | 1.09Å | 1.10Å | |
| CN | HCN2 | sing | 1.09Å | 1.10Å | |
| CN | HCN3 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CN | N | CA | 111.9° | 111.0° |
| CN | N | H | 108.9° | 111.0° |
| N | CN | HCN1 | 109.5° | 109.5° |
| N | CN | HCN2 | 109.5° | 109.5° |
| N | CN | HCN3 | 109.4° | 109.5° |
| N | CA | C | 106.3° | 109.5° |
| N | CA | CB | 104.1° | 109.5° |
| CA | N | H | 108.8° | 111.0° |
| N | CA | HA | 113.2° | 109.4° |
| C | CA | CB | 107.7° | 109.5° |
| CA | C | O | 118.3° | 120.0° |
| CA | C | OXT | 116.6° | 120.0° |
| C | CA | HA | 112.6° | 109.4° |
| CA | CB | CG | 117.7° | 109.5° |
| CB | CA | HA | 112.3° | 109.5° |
| CA | CB | HB2 | 107.4° | 109.5° |
| CA | CB | HB3 | 107.4° | 109.4° |
| O | C | OXT | 125.1° | 119.9° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CG | CD1 | 112.6° | 109.4° |
| CB | CG | CD2 | 111.0° | 109.5° |
| CG | CB | HB2 | 107.4° | 109.5° |
| CG | CB | HB3 | 107.4° | 109.5° |
| CB | CG | HG | 108.4° | 109.5° |
| CD1 | CG | CD2 | 107.1° | 109.5° |
| CD1 | CG | HG | 108.4° | 109.4° |
| CG | CD1 | HD11 | 109.5° | 109.4° |
| CG | CD1 | HD12 | 109.4° | 109.4° |
| CG | CD1 | HD13 | 109.4° | 109.5° |
| CD2 | CG | HG | 109.4° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.5° |
| CG | CD2 | HD22 | 109.5° | 109.4° |
| CG | CD2 | HD23 | 109.4° | 109.5° |
| HCN1 | CN | HCN2 | 109.5° | 109.4° |
| HCN1 | CN | HCN3 | 109.5° | 109.5° |
| HCN2 | CN | HCN3 | 109.5° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 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° | 109.5° |
| HD22 | CD2 | HD23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN | N | CA | H | 120.4° | 124.0° |
| CN | N | CA | C | 60.3° | 84.2° |
| CN | N | CA | CB | 173.9° | 155.7° |
| N | CN | HCN1 | HCN2 | 120.0° | 120.0° |
| N | CN | HCN1 | HCN3 | 120.0° | 120.0° |
| N | CN | HCN2 | HCN3 | 120.0° | 120.0° |
| CN | N | CA | HA | 63.9° | 35.7° |
| N | CA | C | CB | 111.1° | 120.1° |
| N | CA | C | HA | 124.6° | 119.9° |
| N | CA | CB | HA | 122.8° | 120.0° |
| N | CA | C | O | 57.1° | 26.3° |
| N | CA | C | OXT | 122.5° | 153.8° |
| N | CA | CB | CG | 161.9° | 65.0° |
| CA | N | CN | HCN1 | 180.0° | 175.6° |
| CA | N | CN | HCN2 | 60.0° | 64.4° |
| CA | N | CN | HCN3 | 60.0° | 55.6° |
| N | CA | CB | HB2 | 40.7° | 175.0° |
| N | CA | CB | HB3 | 76.9° | 55.0° |
| C | CA | CB | HA | 124.5° | 120.0° |
| CA | C | O | OXT | 179.6° | 179.9° |
| C | CA | CB | CG | 49.3° | 175.0° |
| C | CA | N | H | 60.1° | 39.8° |
| C | CA | CB | HB2 | 71.9° | 55.0° |
| C | CA | CB | HB3 | 170.4° | 65.0° |
| CA | C | OXT | HXT | 179.6° | 179.9° |
| CB | CA | C | O | 54.0° | 93.7° |
| CB | CA | C | OXT | 126.4° | 86.2° |
| CA | CB | CG | HB2 | 121.2° | 120.0° |
| CA | CB | CG | HB3 | 121.2° | 120.0° |
| CA | CB | CG | CD1 | 171.9° | 65.0° |
| CA | CB | CG | CD2 | 68.1° | 175.0° |
| CB | CA | N | H | 53.5° | 80.3° |
| CA | CB | HB2 | HB3 | 116.3° | 119.9° |
| CA | CB | CG | HG | 52.0° | 55.0° |
| O | C | CA | HA | 178.3° | 146.2° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 2.0° | 33.8° |
| CB | CG | CD1 | CD2 | 122.2° | 120.0° |
| CB | CG | CD1 | HG | 119.9° | 120.0° |
| CB | CG | CD2 | HG | 119.5° | 120.0° |
| CG | CB | CA | HA | 75.3° | 55.0° |
| CG | CB | HB2 | HB3 | 116.2° | 120.0° |
| CB | CG | CD1 | HD11 | 180.0° | 60.0° |
| CB | CG | CD1 | HD12 | 60.0° | 180.0° |
| CB | CG | CD1 | HD13 | 60.0° | 60.0° |
| CB | CG | CD2 | HD21 | 180.0° | 60.0° |
| CB | CG | CD2 | HD22 | 60.0° | 180.0° |
| CB | CG | CD2 | HD23 | 60.0° | 60.0° |
| CD1 | CG | CD2 | HG | 117.2° | 120.0° |
| CD1 | CG | CB | HB2 | 50.7° | 55.0° |
| CD1 | CG | CB | HB3 | 66.9° | 175.0° |
| CG | CD1 | HD11 | HD12 | 120.0° | 119.9° |
| CG | CD1 | HD11 | HD13 | 120.0° | 120.0° |
| CG | CD1 | HD12 | HD13 | 120.0° | 120.1° |
| CD1 | CG | CD2 | HD21 | 56.7° | 180.0° |
| CD1 | CG | CD2 | HD22 | 63.3° | 60.0° |
| CD1 | CG | CD2 | HD23 | 176.8° | 60.0° |
| CD2 | CG | CB | HB2 | 170.7° | 65.0° |
| CD2 | CG | CB | HB3 | 53.1° | 55.0° |
| CD2 | CG | CD1 | HD11 | 57.7° | 60.0° |
| CD2 | CG | CD1 | HD12 | 177.8° | 60.0° |
| CD2 | CG | CD1 | HD13 | 62.3° | 180.0° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
| CG | CD2 | HD21 | HD23 | 120.0° | 120.0° |
| CG | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| H | N | CN | HCN1 | 59.7° | 60.4° |
| H | N | CN | HCN2 | 60.3° | 59.5° |
| H | N | CN | HCN3 | 179.6° | 179.6° |
| H | N | CA | HA | 175.7° | 159.7° |
| HCN1 | CN | HCN2 | HCN3 | 120.0° | 120.0° |
| HA | CA | CB | HB2 | 163.6° | 65.0° |
| HA | CA | CB | HB3 | 45.9° | 175.0° |
| HB2 | CB | CG | HG | 69.2° | 175.0° |
| HB3 | CB | CG | HG | 173.2° | 65.0° |
| HG | CG | CD1 | HD11 | 60.2° | 180.0° |
| HG | CG | CD1 | HD12 | 59.9° | 60.0° |
| HG | CG | CD1 | HD13 | 179.8° | 60.0° |
| HG | CG | CD2 | HD21 | 60.5° | 60.0° |
| HG | CG | CD2 | HD22 | 179.5° | 60.0° |
| HG | CG | CD2 | HD23 | 59.5° | 180.0° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 120.0° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 120.0° |
