HMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CB | sing | 1.47Å | 1.49Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CB | CC | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CB | HB | sing | 1.09Å | 1.11Å | |
| CC | CG | sing | 1.53Å | 1.52Å | |
| CC | HB2 | sing | 1.09Å | 1.11Å | |
| CC | HB3 | sing | 1.09Å | 1.11Å | |
| CG | CD | sing | 1.53Å | 1.50Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CG | HG3 | sing | 1.09Å | 1.11Å | |
| CD | NE | sing | 1.46Å | 1.47Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| CD | HD3 | sing | 1.09Å | 1.12Å | |
| NE | CZ | sing | 1.37Å | 1.32Å | |
| NE | HE | sing | 0.97Å | 1.02Å | |
| CZ | NH1 | doub | 1.30Å | 1.35Å | |
| CZ | NH2 | sing | 1.37Å | 1.32Å | |
| NH1 | HH1 | sing | 0.97Å | 1.02Å | |
| NH2 | HH21 | sing | 0.97Å | 1.02Å | |
| NH2 | HH22 | sing | 0.97Å | 1.02Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| CA | HC1 | sing | 1.09Å | 1.12Å | |
| CA | HC2 | sing | 1.09Å | 1.12Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | N | H | 111.1° | 106.7° |
| CB | N | H2 | 111.6° | 106.7° |
| N | CB | CC | 111.1° | 109.5° |
| N | CB | CA | 113.1° | 109.5° |
| N | CB | HB | 106.2° | 109.5° |
| H | N | H2 | 111.7° | 106.7° |
| CC | CB | CA | 110.7° | 109.5° |
| CC | CB | HB | 108.8° | 109.4° |
| CB | CC | CG | 117.2° | 109.5° |
| CB | CC | HB2 | 109.4° | 109.4° |
| CB | CC | HB3 | 109.4° | 109.5° |
| CA | CB | HB | 106.5° | 109.4° |
| CB | CA | C | 101.1° | 109.5° |
| CB | CA | HC1 | 115.4° | 109.5° |
| CB | CA | HC2 | 115.5° | 109.5° |
| CG | CC | HB2 | 109.4° | 109.4° |
| CG | CC | HB3 | 109.4° | 109.5° |
| CC | CG | CD | 107.2° | 109.5° |
| CC | CG | HG2 | 113.1° | 109.4° |
| CC | CG | HG3 | 113.1° | 109.5° |
| HB2 | CC | HB3 | 100.8° | 109.4° |
| CD | CG | HG2 | 113.1° | 109.5° |
| CD | CG | HG3 | 113.1° | 109.5° |
| CG | CD | NE | 110.5° | 109.5° |
| CG | CD | HD2 | 111.9° | 109.5° |
| CG | CD | HD3 | 111.8° | 109.5° |
| HG2 | CG | HG3 | 97.3° | 109.5° |
| NE | CD | HD2 | 111.9° | 109.4° |
| NE | CD | HD3 | 111.9° | 109.5° |
| CD | NE | CZ | 118.0° | 120.1° |
| CD | NE | HE | 109.1° | 120.0° |
| HD2 | CD | HD3 | 98.5° | 109.4° |
| CZ | NE | HE | 109.2° | 119.9° |
| NE | CZ | NH1 | 117.6° | 120.0° |
| NE | CZ | NH2 | 122.0° | 120.1° |
| NH1 | CZ | NH2 | 120.4° | 119.9° |
| CZ | NH1 | HH1 | 108.9° | 120.0° |
| CZ | NH2 | HH21 | 122.0° | 120.1° |
| CZ | NH2 | HH22 | 107.7° | 119.9° |
| HH21 | NH2 | HH22 | 107.8° | 120.0° |
| O | C | CA | 117.1° | 120.0° |
| O | C | OXT | 124.2° | 120.0° |
| CA | C | OXT | 118.2° | 120.0° |
| C | CA | HC1 | 115.4° | 109.5° |
| C | CA | HC2 | 115.4° | 109.4° |
| C | OXT | HXT | 124.2° | 120.0° |
| HC1 | CA | HC2 | 95.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | N | H | H2 | 125.3° | 113.8° |
| N | CB | CC | CA | 126.6° | 120.1° |
| N | CB | CC | HB | 116.6° | 120.0° |
| N | CB | CA | HB | 116.3° | 120.0° |
| N | CB | CC | CG | 149.2° | 59.9° |
| N | CB | CC | HB2 | 85.6° | 60.1° |
| N | CB | CC | HB3 | 24.0° | 180.0° |
| N | CB | CA | C | 75.4° | 59.9° |
| N | CB | CA | HC1 | 159.3° | 180.0° |
| N | CB | CA | HC2 | 49.9° | 60.1° |
| H | N | CB | CC | 180.0° | 53.7° |
| H | N | CB | CA | 54.7° | 173.8° |
| H | N | CB | HB | 61.9° | 66.3° |
| H2 | N | CB | CC | 54.7° | 60.1° |
| H2 | N | CB | CA | 180.0° | 60.0° |
| H2 | N | CB | HB | 63.4° | 180.0° |
| CC | CB | CA | HB | 118.1° | 119.9° |
| CB | CC | CG | HB2 | 125.2° | 120.0° |
| CB | CC | CG | HB3 | 125.2° | 120.1° |
| CB | CC | HB2 | HB3 | 115.2° | 120.0° |
| CB | CC | CG | CD | 177.1° | 180.0° |
| CB | CC | CG | HG2 | 51.8° | 60.1° |
| CB | CC | CG | HG3 | 57.6° | 59.9° |
| CC | CB | CA | C | 159.1° | 180.0° |
| CC | CB | CA | HC1 | 33.8° | 59.9° |
| CC | CB | CA | HC2 | 75.6° | 60.1° |
| CA | CB | CC | CG | 22.5° | 180.0° |
| CA | CB | CC | HB2 | 147.8° | 60.0° |
| CA | CB | CC | HB3 | 102.7° | 59.9° |
| CB | CA | C | O | 73.6° | 0.1° |
| CB | CA | C | HC1 | 125.3° | 120.1° |
| CB | CA | C | HC2 | 125.3° | 120.0° |
| CB | CA | C | OXT | 98.8° | 180.0° |
| CB | CA | HC1 | HC2 | 121.3° | 120.0° |
| HB | CB | CC | CG | 94.2° | 60.1° |
| HB | CB | CC | HB2 | 31.0° | 180.0° |
| HB | CB | CC | HB3 | 140.6° | 60.0° |
| HB | CB | CA | C | 41.0° | 60.1° |
| HB | CB | CA | HC1 | 84.3° | 60.0° |
| HB | CB | CA | HC2 | 166.3° | 180.0° |
| CG | CC | HB2 | HB3 | 115.2° | 120.0° |
| CC | CG | CD | HG2 | 125.3° | 119.9° |
| CC | CG | CD | HG3 | 125.3° | 120.1° |
| CC | CG | HG2 | HG3 | 119.0° | 120.0° |
| CC | CG | CD | NE | 64.2° | 180.0° |
| CC | CG | CD | HD2 | 61.1° | 60.0° |
| CC | CG | CD | HD3 | 170.6° | 59.9° |
| HB2 | CC | CG | CD | 57.7° | 60.0° |
| HB2 | CC | CG | HG2 | 177.0° | 180.0° |
| HB2 | CC | CG | HG3 | 67.6° | 60.1° |
| HB3 | CC | CG | CD | 51.8° | 59.9° |
| HB3 | CC | CG | HG2 | 73.5° | 60.0° |
| HB3 | CC | CG | HG3 | 177.1° | 180.0° |
| CD | CG | HG2 | HG3 | 119.0° | 120.0° |
| CG | CD | NE | HD2 | 125.3° | 120.0° |
| CG | CD | NE | HD3 | 125.2° | 120.1° |
| CG | CD | HD2 | HD3 | 117.7° | 120.0° |
| CG | CD | NE | CZ | 174.8° | 180.0° |
| CG | CD | NE | HE | 59.9° | 0.0° |
| HG2 | CG | CD | NE | 170.5° | 60.1° |
| HG2 | CG | CD | HD2 | 64.2° | 180.0° |
| HG2 | CG | CD | HD3 | 45.3° | 60.0° |
| HG3 | CG | CD | NE | 61.1° | 59.9° |
| HG3 | CG | CD | HD2 | 173.5° | 60.1° |
| HG3 | CG | CD | HD3 | 64.1° | NaN° |
| NE | CD | HD2 | HD3 | 117.8° | 120.0° |
| CD | NE | CZ | HE | 125.2° | 180.0° |
| CD | NE | CZ | NH1 | 7.1° | 0.0° |
| CD | NE | CZ | NH2 | 171.7° | 179.9° |
| HD2 | CD | NE | CZ | 59.9° | 60.0° |
| HD2 | CD | NE | HE | 65.4° | 120.0° |
| HD3 | CD | NE | CZ | 49.5° | 59.9° |
| HD3 | CD | NE | HE | 174.8° | 120.0° |
| NE | CZ | NH1 | NH2 | 178.9° | 180.0° |
| NE | CZ | NH1 | HH1 | 23.8° | 180.0° |
| NE | CZ | NH2 | HH21 | 180.0° | 179.9° |
| NE | CZ | NH2 | HH22 | 54.7° | 0.0° |
| HE | NE | CZ | NH1 | 118.1° | 180.0° |
| HE | NE | CZ | NH2 | 63.0° | 0.0° |
| NH1 | CZ | NH2 | HH21 | 1.1° | 0.1° |
| NH1 | CZ | NH2 | HH22 | 126.4° | 180.0° |
| NH2 | CZ | NH1 | HH1 | 157.3° | 0.0° |
| CZ | NH2 | HH21 | HH22 | 125.3° | 179.9° |
| O | C | CA | OXT | 172.4° | 179.9° |
| O | C | CA | HC1 | 51.7° | 120.0° |
| O | C | CA | HC2 | 161.0° | 120.1° |
| O | C | OXT | HXT | 180.0° | 0.0° |
| C | CA | HC1 | HC2 | 121.2° | 119.9° |
| CA | C | OXT | HXT | 8.2° | 180.0° |
| OXT | C | CA | HC1 | 135.9° | 59.9° |
| OXT | C | CA | HC2 | 26.5° | 60.0° |
