ML3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | SG | sing | 1.81Å | 1.52Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| SG | CD | sing | 1.81Å | 1.52Å | |
| CD | CE | sing | 1.53Å | 1.52Å | |
| CD | HD | sing | 1.09Å | 1.10Å | |
| CE | NZ | sing | 1.47Å | 1.49Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| NZ | CM1 | sing | 1.47Å | 1.49Å | |
| NZ | CM2 | sing | 1.47Å | 1.39Å | |
| NZ | CM3 | sing | 1.47Å | 1.61Å | |
| CM1 | HM1 | sing | 1.09Å | 1.10Å | |
| CM1 | HM1A | sing | 1.09Å | 1.10Å | |
| CM1 | HM1B | sing | 1.09Å | 1.10Å | |
| CM2 | HM2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM2A | sing | 1.09Å | 1.10Å | |
| CM2 | HM2B | sing | 1.09Å | 1.10Å | |
| CM3 | HM3 | sing | 1.09Å | 1.10Å | |
| CM3 | HM3A | sing | 1.09Å | 1.10Å | |
| CM3 | HM3B | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| CB | H17 | sing | 1.09Å | 1.10Å | |
| CD | H18 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | CB | 110.5° | 109.4° |
| N | CA | C | 111.2° | 109.4° |
| N | CA | HA | 107.8° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
| CB | CA | C | 110.1° | 109.5° |
| CB | CA | HA | 108.9° | 109.5° |
| CA | CB | SG | 114.1° | 109.5° |
| CA | CB | HB | 107.9° | 109.4° |
| CA | CB | H17 | 106.9° | 109.5° |
| C | CA | HA | 108.2° | 109.5° |
| CA | C | O | 120.8° | 120.1° |
| CA | C | OXT | 116.2° | 120.0° |
| SG | CB | HB | 108.0° | 109.5° |
| CB | SG | CD | 111.3° | 103.0° |
| SG | CB | H17 | 106.9° | 109.5° |
| HB | CB | H17 | 113.2° | 109.5° |
| SG | CD | CE | 111.3° | 109.5° |
| SG | CD | HD | 108.8° | 109.5° |
| SG | CD | H18 | 108.4° | 109.5° |
| CE | CD | HD | 108.9° | 109.5° |
| CD | CE | NZ | 111.9° | 109.5° |
| CD | CE | HE | 108.7° | 109.5° |
| CD | CE | HEA | 108.1° | 109.5° |
| CE | CD | H18 | 108.4° | 109.5° |
| HD | CD | H18 | 111.0° | 109.5° |
| NZ | CE | HE | 108.7° | 109.5° |
| NZ | CE | HEA | 108.1° | 109.5° |
| CE | NZ | CM1 | 88.1° | 109.5° |
| CE | NZ | CM2 | 145.0° | 109.4° |
| CE | NZ | CM3 | 97.9° | 109.5° |
| HE | CE | HEA | 111.4° | 109.4° |
| CM1 | NZ | CM2 | 112.4° | 109.5° |
| CM1 | NZ | CM3 | 101.8° | 109.5° |
| NZ | CM1 | HM1 | 109.5° | 109.5° |
| NZ | CM1 | HM1A | 109.5° | 109.4° |
| NZ | CM1 | HM1B | 109.5° | 109.5° |
| CM2 | NZ | CM3 | 104.7° | 109.4° |
| NZ | CM2 | HM2 | 109.5° | 109.5° |
| NZ | CM2 | HM2A | 109.5° | 109.5° |
| NZ | CM2 | HM2B | 109.5° | 109.4° |
| NZ | CM3 | HM3 | 109.5° | 109.4° |
| NZ | CM3 | HM3A | 109.5° | 109.5° |
| NZ | CM3 | HM3B | 109.4° | 109.5° |
| HM1 | CM1 | HM1A | 109.4° | 109.5° |
| HM1 | CM1 | HM1B | 109.4° | 109.5° |
| HM1A | CM1 | HM1B | 109.5° | 109.4° |
| HM2 | CM2 | HM2A | 109.5° | 109.5° |
| HM2 | CM2 | HM2B | 109.4° | 109.5° |
| HM2A | CM2 | HM2B | 109.5° | 109.4° |
| HM3 | CM3 | HM3A | 109.5° | 109.5° |
| HM3 | CM3 | HM3B | 109.4° | 109.5° |
| HM3A | CM3 | HM3B | 109.5° | 109.5° |
| O | C | OXT | 123.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | C | 123.2° | 120.0° |
| N | CA | CB | HA | 118.2° | 120.0° |
| N | CA | C | HA | 118.2° | 120.0° |
| N | CA | CB | SG | 152.7° | 60.0° |
| N | CA | CB | HB | 32.7° | 60.0° |
| N | CA | C | O | 113.1° | 20.0° |
| N | CA | C | OXT | 67.0° | 160.0° |
| N | CA | CB | H17 | 89.3° | 180.0° |
| H | N | CA | CB | 9.2° | 176.0° |
| H | N | CA | C | 131.8° | 64.0° |
| H | N | CA | HA | 109.7° | 56.0° |
| H2 | N | CA | CB | 129.2° | 60.0° |
| H2 | N | CA | C | 108.2° | 60.0° |
| H2 | N | CA | HA | 10.2° | 180.0° |
| CB | CA | C | HA | 119.0° | 120.0° |
| CA | CB | SG | HB | 120.0° | 120.0° |
| CA | CB | SG | H17 | 117.9° | 120.0° |
| CA | CB | HB | H17 | 118.1° | 120.0° |
| CA | CB | SG | CD | 78.4° | 180.0° |
| CB | CA | C | O | 124.1° | 100.0° |
| CB | CA | C | OXT | 55.8° | 80.0° |
| C | CA | CB | SG | 84.0° | 179.9° |
| C | CA | CB | HB | 156.0° | 60.0° |
| CA | C | O | OXT | 180.0° | 180.0° |
| C | CA | CB | H17 | 33.9° | 60.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | SG | 34.5° | 60.0° |
| HA | CA | CB | HB | 85.5° | 179.9° |
| HA | CA | C | O | 5.2° | 140.0° |
| HA | CA | C | OXT | 174.8° | 40.0° |
| HA | CA | CB | H17 | 152.4° | 60.1° |
| SG | CB | HB | H17 | 118.1° | 120.0° |
| CB | SG | CD | CE | 58.4° | 180.0° |
| CB | SG | CD | HD | 178.5° | 60.0° |
| CB | SG | CD | H18 | 60.7° | 60.0° |
| HB | CB | SG | CD | 41.6° | 60.0° |
| SG | CD | CE | HD | 120.0° | 120.0° |
| SG | CD | CE | H18 | 119.2° | 120.0° |
| SG | CD | HD | H18 | 119.2° | 120.0° |
| SG | CD | CE | NZ | 100.7° | 180.0° |
| SG | CD | CE | HE | 139.3° | 60.0° |
| SG | CD | CE | HEA | 18.2° | 60.0° |
| CD | SG | CB | H17 | 163.6° | 60.0° |
| CE | CD | HD | H18 | 119.2° | 120.0° |
| CD | CE | NZ | HE | 120.0° | 120.0° |
| CD | CE | NZ | HEA | 119.0° | 120.0° |
| CD | CE | HE | HEA | 119.0° | 120.0° |
| CD | CE | NZ | CM1 | 177.1° | 60.0° |
| CD | CE | NZ | CM2 | 49.1° | 180.0° |
| CD | CE | NZ | CM3 | 81.2° | 60.0° |
| HD | CD | CE | NZ | 19.3° | 60.0° |
| HD | CD | CE | HE | 100.8° | 180.0° |
| HD | CD | CE | HEA | 138.2° | 60.0° |
| NZ | CE | HE | HEA | 119.0° | 120.0° |
| CE | NZ | CM1 | CM2 | 150.8° | 120.0° |
| CE | NZ | CM1 | CM3 | 97.7° | 120.0° |
| CE | NZ | CM2 | CM3 | 128.6° | 120.0° |
| CE | NZ | CM1 | HM1 | 90.2° | 60.0° |
| CE | NZ | CM1 | HM1A | 29.8° | 180.0° |
| CE | NZ | CM1 | HM1B | 149.9° | 60.0° |
| CE | NZ | CM2 | HM2 | 68.9° | 60.0° |
| CE | NZ | CM2 | HM2A | 171.1° | 180.0° |
| CE | NZ | CM2 | HM2B | 51.0° | 60.1° |
| CE | NZ | CM3 | HM3 | 84.9° | 60.0° |
| CE | NZ | CM3 | HM3A | 35.1° | 180.0° |
| CE | NZ | CM3 | HM3B | 155.1° | 60.0° |
| NZ | CE | CD | H18 | 140.1° | 60.0° |
| HE | CE | NZ | CM1 | 62.9° | 60.0° |
| HE | CE | NZ | CM2 | 169.1° | 60.0° |
| HE | CE | NZ | CM3 | 38.8° | 180.0° |
| HE | CE | CD | H18 | 20.0° | 60.0° |
| HEA | CE | NZ | CM1 | 58.1° | 180.0° |
| HEA | CE | NZ | CM2 | 69.9° | 60.0° |
| HEA | CE | NZ | CM3 | 159.8° | 60.0° |
| HEA | CE | CD | H18 | 101.0° | 180.0° |
| CM1 | NZ | CM2 | CM3 | 109.7° | 120.0° |
| NZ | CM1 | HM1 | HM1A | 120.0° | 120.0° |
| NZ | CM1 | HM1 | HM1B | 120.0° | 120.1° |
| NZ | CM1 | HM1A | HM1B | 120.0° | 120.0° |
| CM1 | NZ | CM2 | HM2 | 169.4° | 180.0° |
| CM1 | NZ | CM2 | HM2A | 49.4° | 60.0° |
| CM1 | NZ | CM2 | HM2B | 70.6° | 59.9° |
| CM1 | NZ | CM3 | HM3 | 174.6° | 60.0° |
| CM1 | NZ | CM3 | HM3A | 54.6° | 60.0° |
| CM1 | NZ | CM3 | HM3B | 65.4° | 180.0° |
| CM2 | NZ | CM1 | HM1 | 119.0° | 60.0° |
| CM2 | NZ | CM1 | HM1A | 121.0° | 60.0° |
| CM2 | NZ | CM1 | HM1B | 0.9° | 180.0° |
| NZ | CM2 | HM2 | HM2A | 120.0° | 120.0° |
| NZ | CM2 | HM2 | HM2B | 120.0° | 120.0° |
| NZ | CM2 | HM2A | HM2B | 120.0° | 119.9° |
| CM2 | NZ | CM3 | HM3 | 68.2° | 179.9° |
| CM2 | NZ | CM3 | HM3A | 171.8° | 60.0° |
| CM2 | NZ | CM3 | HM3B | 51.8° | 60.0° |
| CM3 | NZ | CM1 | HM1 | 7.5° | 180.0° |
| CM3 | NZ | CM1 | HM1A | 127.5° | 60.0° |
| CM3 | NZ | CM1 | HM1B | 112.5° | 60.0° |
| CM3 | NZ | CM2 | HM2 | 59.7° | 60.0° |
| CM3 | NZ | CM2 | HM2A | 60.3° | 60.1° |
| CM3 | NZ | CM2 | HM2B | 179.7° | 180.0° |
| NZ | CM3 | HM3 | HM3A | 120.0° | 120.0° |
| NZ | CM3 | HM3 | HM3B | 120.0° | 120.0° |
| NZ | CM3 | HM3A | HM3B | 120.0° | 120.0° |
| HM1 | CM1 | HM1A | HM1B | 120.0° | 120.0° |
| HM2 | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| HM3 | CM3 | HM3A | HM3B | 120.0° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
