MD6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.22Å | |
| OXT | C | sing | 1.34Å | 1.32Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.40Å | |
| N | C3 | sing | 1.35Å | 1.42Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CA | HA3 | sing | 1.09Å | 1.10Å | |
| C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C5 | sing | 1.31Å | 1.33Å | Aromatic |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C3 | O3 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C8 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| O4 | C8 | sing | 1.36Å | 1.36Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 121.1° | 120.0° |
| O | C | CA | 119.9° | 120.0° |
| OXT | C | CA | 119.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 111.3° | 109.4° |
| C | CA | HA2 | 108.9° | 109.5° |
| C | CA | HA3 | 108.9° | 109.5° |
| CA | N | C3 | 119.2° | 120.0° |
| CA | N | H2 | 120.4° | 120.0° |
| N | CA | HA2 | 108.9° | 109.5° |
| N | CA | HA3 | 108.9° | 109.5° |
| C3 | N | H2 | 120.4° | 120.0° |
| N | C3 | O3 | 118.9° | 120.0° |
| N | C3 | C4 | 120.8° | 120.0° |
| HA2 | CA | HA3 | 110.0° | 109.5° |
| C4 | N2 | C5 | 120.1° | 121.7° |
| N2 | C4 | C3 | 117.1° | 119.7° |
| N2 | C4 | C8 | 123.1° | 120.5° |
| N2 | C5 | C6 | 120.0° | 121.0° |
| N2 | C5 | H5 | 120.0° | 119.5° |
| O3 | C3 | C4 | 120.3° | 120.0° |
| C3 | C4 | C8 | 119.8° | 119.8° |
| C4 | C8 | O4 | 120.6° | 120.5° |
| C4 | C8 | C7 | 117.8° | 118.9° |
| C8 | O4 | HO4 | 109.5° | 113.9° |
| O4 | C8 | C7 | 121.5° | 120.6° |
| C6 | C5 | H5 | 120.0° | 119.5° |
| C5 | C6 | C7 | 120.5° | 119.4° |
| C5 | C6 | H6 | 119.7° | 120.2° |
| C7 | C6 | H6 | 119.8° | 120.3° |
| C6 | C7 | C8 | 118.4° | 118.5° |
| C6 | C7 | H7 | 120.8° | 120.8° |
| C8 | C7 | H7 | 120.8° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 178.5° | 179.7° |
| O | C | CA | N | 156.9° | 0.0° |
| O | C | CA | HA2 | 83.1° | 120.0° |
| O | C | CA | HA3 | 36.9° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| OXT | C | CA | N | 21.7° | 179.8° |
| OXT | C | CA | HA2 | 98.3° | 59.8° |
| OXT | C | CA | HA3 | 141.7° | 60.3° |
| C | CA | N | HA2 | 120.0° | 120.0° |
| C | CA | N | HA3 | 120.0° | 120.0° |
| C | CA | N | C3 | 177.4° | 180.0° |
| C | CA | N | H2 | 2.6° | 0.0° |
| C | CA | HA2 | HA3 | 119.2° | 120.0° |
| CA | C | OXT | HXT | 178.5° | 180.0° |
| CA | N | C3 | H2 | 180.0° | 180.0° |
| N | CA | HA2 | HA3 | 119.3° | 120.0° |
| CA | N | C3 | O3 | 1.3° | 0.0° |
| CA | N | C3 | C4 | 179.6° | 180.0° |
| C3 | N | CA | HA2 | 57.4° | 60.0° |
| C3 | N | CA | HA3 | 62.6° | 60.0° |
| N | C3 | C4 | N2 | 170.0° | 0.0° |
| N | C3 | O3 | C4 | 178.3° | 180.0° |
| N | C3 | C4 | C8 | 10.0° | 180.0° |
| H2 | N | CA | HA2 | 122.6° | 120.0° |
| H2 | N | CA | HA3 | 117.4° | 120.0° |
| H2 | N | C3 | O3 | 178.7° | 180.0° |
| H2 | N | C3 | C4 | 0.4° | 0.0° |
| N2 | C4 | C3 | O3 | 8.3° | 180.0° |
| N2 | C4 | C3 | C8 | 180.0° | 180.0° |
| N2 | C4 | C8 | O4 | 179.4° | 180.0° |
| C4 | N2 | C5 | C6 | 1.1° | 0.0° |
| C4 | N2 | C5 | H5 | 178.9° | 180.0° |
| N2 | C4 | C8 | C7 | 0.2° | 0.0° |
| C5 | N2 | C4 | C3 | 179.0° | 180.0° |
| C5 | N2 | C4 | C8 | 1.1° | 0.0° |
| N2 | C5 | C6 | H5 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 0.4° | 0.0° |
| N2 | C5 | C6 | H6 | 179.6° | 179.9° |
| O3 | C3 | C4 | C8 | 171.7° | 0.0° |
| C3 | C4 | C8 | O4 | 0.6° | 0.0° |
| C3 | C4 | C8 | C7 | 179.9° | 180.0° |
| C4 | C8 | O4 | C7 | 179.5° | 180.0° |
| C4 | C8 | O4 | HO4 | 180.0° | 90.0° |
| C4 | C8 | C7 | C6 | 0.6° | 0.0° |
| C4 | C8 | C7 | H7 | 179.4° | 180.0° |
| O4 | C8 | C7 | C6 | 179.9° | 180.0° |
| O4 | C8 | C7 | H7 | 0.1° | 0.0° |
| HO4 | O4 | C8 | C7 | 0.5° | 90.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| H5 | C5 | C6 | C7 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | C8 | 179.5° | 179.9° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
