QMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.56Å | |
| OXT | C | sing | 1.34Å | 1.46Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CG | CD | sing | 1.51Å | 1.50Å | |
| CD | OE1 | doub | 1.21Å | 1.23Å | |
| CD | NE2 | sing | 1.35Å | 1.34Å | |
| CB | CG | sing | 1.53Å | 1.49Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CH1 | NE2 | sing | 1.47Å | 1.46Å | |
| NE2 | CH2 | sing | 1.47Å | 1.46Å | |
| CH1 | HH1 | sing | 1.09Å | 1.10Å | |
| CH1 | HH1A | sing | 1.09Å | 1.10Å | |
| CH1 | HH1B | sing | 1.09Å | 1.10Å | |
| CH2 | HH2 | sing | 1.09Å | 1.10Å | |
| CH2 | HH2A | sing | 1.09Å | 1.10Å | |
| CH2 | HH2B | sing | 1.09Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 106.0° | 120.0° |
| O | C | CA | 127.2° | 120.0° |
| OXT | C | CA | 120.5° | 120.0° |
| C | OXT | HXT | 109.5° | 116.9° |
| C | CA | N | 107.7° | 109.4° |
| C | CA | CB | 109.2° | 109.5° |
| C | CA | HA | 111.0° | 109.5° |
| CG | CD | OE1 | 120.6° | 119.9° |
| CG | CD | NE2 | 115.7° | 120.0° |
| CD | CG | CB | 108.5° | 109.5° |
| CD | CG | HG1 | 109.8° | 109.4° |
| CD | CG | HG2 | 109.8° | 109.5° |
| OE1 | CD | NE2 | 123.7° | 120.1° |
| CD | NE2 | CH1 | 123.6° | 120.0° |
| CD | NE2 | CH2 | 123.2° | 120.0° |
| CB | CG | HG1 | 109.8° | 109.5° |
| CB | CG | HG2 | 109.8° | 109.5° |
| CG | CB | CA | 104.6° | 109.5° |
| CG | CB | HB2 | 111.1° | 109.5° |
| CG | CB | HB3 | 111.1° | 109.5° |
| HG1 | CG | HG2 | 109.2° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | CB | 110.1° | 109.5° |
| N | CA | HA | 110.2° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| CH1 | NE2 | CH2 | 113.2° | 120.0° |
| NE2 | CH1 | HH1 | 109.5° | 109.4° |
| NE2 | CH1 | HH1A | 109.5° | 109.5° |
| NE2 | CH1 | HH1B | 109.4° | 109.4° |
| NE2 | CH2 | HH2 | 109.5° | 109.4° |
| NE2 | CH2 | HH2A | 109.5° | 109.5° |
| NE2 | CH2 | HH2B | 109.4° | 109.5° |
| HH1 | CH1 | HH1A | 109.5° | 109.5° |
| HH1 | CH1 | HH1B | 109.5° | 109.5° |
| HH1A | CH1 | HH1B | 109.5° | 109.5° |
| HH2 | CH2 | HH2A | 109.5° | 109.5° |
| HH2 | CH2 | HH2B | 109.4° | 109.5° |
| HH2A | CH2 | HH2B | 109.5° | 109.5° |
| CB | CA | HA | 108.6° | 109.5° |
| CA | CB | HB2 | 111.1° | 109.5° |
| CA | CB | HB3 | 111.2° | 109.5° |
| HB2 | CB | HB3 | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 154.0° | 179.7° |
| O | C | CA | N | 29.7° | 19.7° |
| O | C | OXT | HXT | 0.0° | 0.4° |
| O | C | CA | CB | 149.2° | 100.3° |
| O | C | CA | HA | 91.0° | 139.7° |
| OXT | C | CA | N | 177.7° | 160.0° |
| OXT | C | CA | CB | 62.7° | 80.0° |
| OXT | C | CA | HA | 57.1° | 40.0° |
| C | CA | CB | CG | 138.7° | 175.0° |
| C | CA | N | CB | 118.9° | 120.0° |
| C | CA | N | HA | 121.2° | 120.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.1° |
| CA | C | OXT | HXT | 154.0° | 180.0° |
| C | CA | CB | HA | 121.2° | 120.0° |
| C | CA | CB | HB2 | 18.7° | 55.0° |
| C | CA | CB | HB3 | 101.3° | 65.0° |
| CG | CD | OE1 | NE2 | 179.9° | 180.0° |
| CD | CG | CB | HG1 | 120.0° | 120.0° |
| CD | CG | CB | HG2 | 120.0° | 120.1° |
| CD | CG | HG1 | HG2 | 120.4° | 120.0° |
| CG | CD | NE2 | CH1 | 0.0° | 0.0° |
| CG | CD | NE2 | CH2 | 179.9° | 180.0° |
| CD | CG | CB | CA | 166.5° | 180.0° |
| CD | CG | CB | HB2 | 73.5° | 60.0° |
| CD | CG | CB | HB3 | 46.4° | 60.0° |
| OE1 | CD | CG | CB | 16.6° | 0.0° |
| OE1 | CD | CG | HG1 | 136.6° | 120.0° |
| OE1 | CD | CG | HG2 | 103.4° | 120.1° |
| OE1 | CD | NE2 | CH1 | 179.9° | 180.0° |
| OE1 | CD | NE2 | CH2 | 0.1° | 0.0° |
| NE2 | CD | CG | CB | 163.3° | 180.0° |
| NE2 | CD | CG | HG1 | 43.3° | 60.0° |
| NE2 | CD | CG | HG2 | 76.7° | 60.0° |
| CD | NE2 | CH1 | CH2 | 179.9° | 180.0° |
| CD | NE2 | CH1 | HH1 | 180.0° | 90.0° |
| CD | NE2 | CH1 | HH1A | 60.0° | 150.0° |
| CD | NE2 | CH1 | HH1B | 60.0° | 30.0° |
| CD | NE2 | CH2 | HH2 | 180.0° | 0.0° |
| CD | NE2 | CH2 | HH2A | 60.0° | 120.0° |
| CD | NE2 | CH2 | HH2B | 60.0° | 120.0° |
| CB | CG | HG1 | HG2 | 120.4° | 120.0° |
| CG | CB | CA | N | 103.3° | 65.0° |
| CG | CB | CA | HB2 | 120.0° | 120.0° |
| CG | CB | CA | HB3 | 120.0° | 120.0° |
| CG | CB | CA | HA | 17.4° | 55.0° |
| CG | CB | HB2 | HB3 | 121.9° | 120.0° |
| HG1 | CG | CB | CA | 46.5° | 60.0° |
| HG1 | CG | CB | HB2 | 166.5° | 180.0° |
| HG1 | CG | CB | HB3 | 73.6° | 60.0° |
| HG2 | CG | CB | CA | 73.6° | 60.0° |
| HG2 | CG | CB | HB2 | 46.4° | 60.0° |
| HG2 | CG | CB | HB3 | 166.4° | 179.9° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HA | 120.7° | 120.0° |
| N | CA | CB | HB2 | 136.7° | 175.0° |
| N | CA | CB | HB3 | 16.7° | 55.0° |
| H | N | CA | CB | 61.0° | 60.0° |
| H | N | CA | HA | 58.8° | 180.0° |
| H2 | N | CA | CB | 179.0° | 64.0° |
| H2 | N | CA | HA | 61.2° | 56.1° |
| NE2 | CH1 | HH1 | HH1A | 120.0° | 120.0° |
| NE2 | CH1 | HH1 | HH1B | 120.0° | 120.0° |
| NE2 | CH1 | HH1A | HH1B | 120.0° | 120.0° |
| CH1 | NE2 | CH2 | HH2 | 0.1° | 180.0° |
| CH1 | NE2 | CH2 | HH2A | 119.9° | 60.0° |
| CH1 | NE2 | CH2 | HH2B | 120.1° | 60.0° |
| CH2 | NE2 | CH1 | HH1 | 0.1° | 90.0° |
| CH2 | NE2 | CH1 | HH1A | 120.1° | 30.0° |
| CH2 | NE2 | CH1 | HH1B | 119.9° | 150.0° |
| NE2 | CH2 | HH2 | HH2A | 120.0° | 120.0° |
| NE2 | CH2 | HH2 | HH2B | 120.0° | 120.0° |
| NE2 | CH2 | HH2A | HH2B | 120.0° | 120.0° |
| HH1 | CH1 | HH1A | HH1B | 120.0° | 120.1° |
| HH2 | CH2 | HH2A | HH2B | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 122.0° | 120.0° |
| HA | CA | CB | HB2 | 102.6° | 65.0° |
| HA | CA | CB | HB3 | 137.4° | 175.0° |
