ZJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 1.31Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O3 | doub | 1.21Å | 1.24Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CG | OD2 | sing | 1.34Å | 1.31Å | |
| CG | OD1 | doub | 1.21Å | 1.22Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.31Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| OD2 | HD2 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 123.0° | 120.0° |
| O1 | C1 | C2 | 113.3° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| O2 | C1 | C2 | 123.7° | 120.0° |
| C1 | C2 | C3 | 113.3° | 109.4° |
| C1 | C2 | H6 | 108.5° | 109.5° |
| C1 | C2 | H3 | 108.5° | 109.4° |
| C2 | C3 | C4 | 112.3° | 109.4° |
| C3 | C2 | H6 | 108.5° | 109.5° |
| C3 | C2 | H3 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.8° | 109.5° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C3 | C4 | O3 | 121.7° | 120.0° |
| C3 | C4 | N | 116.2° | 120.0° |
| C4 | C3 | H4 | 108.8° | 109.4° |
| C4 | C3 | H5 | 108.8° | 109.4° |
| O3 | C4 | N | 122.1° | 120.0° |
| C4 | N | CA | 125.4° | 120.0° |
| C4 | N | H | 117.3° | 120.0° |
| N | CA | CB | 111.9° | 109.5° |
| N | CA | C | 109.1° | 109.5° |
| CA | N | H | 117.3° | 119.9° |
| N | CA | HA | 108.5° | 109.5° |
| CA | CB | CG | 113.6° | 109.5° |
| CB | CA | C | 112.0° | 109.5° |
| CB | CA | HA | 107.6° | 109.4° |
| CA | CB | HB2 | 108.4° | 109.4° |
| CA | CB | HB3 | 108.4° | 109.5° |
| CB | CG | OD2 | 113.2° | 120.0° |
| CB | CG | OD1 | 123.6° | 120.0° |
| CG | CB | HB2 | 108.4° | 109.5° |
| CG | CB | HB3 | 108.4° | 109.5° |
| OD2 | CG | OD1 | 123.2° | 120.0° |
| CG | OD2 | HD2 | 109.5° | 117.1° |
| CA | C | OXT | 112.3° | 120.0° |
| CA | C | O | 123.1° | 120.0° |
| C | CA | HA | 107.6° | 109.4° |
| OXT | C | O | 124.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H6 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.6° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 75.1° | 180.0° |
| O1 | C1 | C2 | H6 | 164.4° | 60.0° |
| O1 | C1 | C2 | H3 | 45.5° | 60.0° |
| O2 | C1 | C2 | C3 | 104.9° | 0.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.1° |
| O2 | C1 | C2 | H6 | 15.6° | 119.9° |
| O2 | C1 | C2 | H3 | 134.5° | 120.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H3 | 120.6° | 119.9° |
| C1 | C2 | C3 | C4 | 171.4° | 180.0° |
| C2 | C1 | O1 | H1 | 179.9° | 180.0° |
| C1 | C2 | H6 | H3 | 118.3° | 120.0° |
| C1 | C2 | C3 | H4 | 68.2° | 60.0° |
| C1 | C2 | C3 | H5 | 50.9° | 60.1° |
| C2 | C3 | C4 | H4 | 120.4° | 120.0° |
| C2 | C3 | C4 | H5 | 120.4° | 120.0° |
| C2 | C3 | C4 | O3 | 21.2° | 0.0° |
| C2 | C3 | C4 | N | 159.3° | 180.0° |
| C3 | C2 | H6 | H3 | 118.3° | 120.1° |
| C2 | C3 | H4 | H5 | 118.7° | 120.1° |
| C3 | C4 | O3 | N | 179.5° | 180.0° |
| C3 | C4 | N | CA | 179.9° | 180.0° |
| C4 | C3 | C2 | H6 | 50.8° | 60.0° |
| C4 | C3 | C2 | H3 | 68.1° | 60.0° |
| C4 | C3 | H4 | H5 | 118.7° | 120.0° |
| C3 | C4 | N | H | 0.0° | 0.0° |
| O3 | C4 | N | CA | 0.4° | 0.0° |
| O3 | C4 | C3 | H4 | 99.3° | 120.0° |
| O3 | C4 | C3 | H5 | 141.6° | 120.0° |
| O3 | C4 | N | H | 179.6° | 180.0° |
| C4 | N | CA | H | 180.0° | 180.0° |
| C4 | N | CA | CB | 159.6° | 155.0° |
| C4 | N | CA | C | 75.9° | 85.0° |
| N | C4 | C3 | H4 | 80.3° | 60.0° |
| N | C4 | C3 | H5 | 38.8° | 60.0° |
| C4 | N | CA | HA | 41.1° | 35.0° |
| N | CA | CB | C | 122.9° | 120.0° |
| N | CA | CB | HA | 119.1° | 120.0° |
| N | CA | CB | CG | 164.3° | 65.0° |
| N | CA | C | HA | 117.6° | 120.0° |
| N | CA | C | OXT | 113.7° | 180.0° |
| N | CA | C | O | 66.2° | 0.0° |
| N | CA | CB | HB2 | 43.7° | 55.0° |
| N | CA | CB | HB3 | 75.1° | 175.0° |
| CA | CB | CG | HB2 | 120.6° | 119.9° |
| CA | CB | CG | HB3 | 120.6° | 120.1° |
| CA | CB | CG | OD2 | 73.7° | 179.9° |
| CA | CB | CG | OD1 | 106.3° | 0.0° |
| CB | CA | C | HA | 118.0° | 119.9° |
| CB | CA | C | OXT | 121.8° | 59.9° |
| CB | CA | C | O | 58.3° | 120.0° |
| CB | CA | N | H | 20.4° | 25.0° |
| CA | CB | HB2 | HB3 | 118.1° | 120.1° |
| CB | CG | OD2 | OD1 | 180.0° | 179.9° |
| CG | CB | CA | C | 72.8° | 175.0° |
| CG | CB | CA | HA | 45.3° | 55.0° |
| CG | CB | HB2 | HB3 | 118.1° | 120.0° |
| CB | CG | OD2 | HD2 | 180.0° | 180.0° |
| OD2 | CG | CB | HB2 | 46.9° | 60.0° |
| OD2 | CG | CB | HB3 | 165.7° | 60.0° |
| OD1 | CG | CB | HB2 | 133.2° | 119.9° |
| OD1 | CG | CB | HB3 | 14.4° | 120.1° |
| OD1 | CG | OD2 | HD2 | 0.0° | 0.0° |
| CA | C | OXT | O | 179.9° | 180.0° |
| C | CA | N | H | 104.1° | 95.0° |
| C | CA | CB | HB2 | 166.6° | 65.1° |
| C | CA | CB | HB3 | 47.8° | 55.0° |
| CA | C | OXT | HXT | 179.9° | 180.0° |
| OXT | C | CA | HA | 3.8° | 60.0° |
| O | C | CA | HA | 176.3° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H6 | C2 | C3 | H4 | 171.3° | 180.0° |
| H6 | C2 | C3 | H5 | 69.6° | 59.9° |
| H3 | C2 | C3 | H4 | 52.3° | 59.9° |
| H3 | C2 | C3 | H5 | 171.5° | 180.0° |
| H | N | CA | HA | 138.9° | 145.0° |
| HA | CA | CB | HB2 | 75.3° | 175.0° |
| HA | CA | CB | HB3 | 165.9° | 65.0° |
