CGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OZ3 | CE1 | doub | 1.21Å | 1.25Å | |
| CE1 | OZ2 | sing | 1.34Å | 1.25Å | |
| CE1 | CD1 | sing | 1.51Å | 1.52Å | |
| CD1 | SG | sing | 1.81Å | 1.75Å | |
| CD1 | OD2 | sing | 1.43Å | 1.43Å | |
| SG | CB | sing | 1.81Å | 1.83Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| OZ2 | H8 | sing | 0.97Å | 0.95Å | |
| CD1 | H9 | sing | 1.09Å | 1.10Å | |
| OD2 | H10 | sing | 0.97Å | 0.95Å | |
| C | OXT | sing | 1.34Å | 45.74Å | |
| OXT | H3 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OZ3 | CE1 | OZ2 | 126.0° | 120.0° |
| OZ3 | CE1 | CD1 | 116.8° | 120.0° |
| OZ2 | CE1 | CD1 | 117.0° | 120.0° |
| CE1 | OZ2 | H8 | 109.5° | 117.0° |
| CE1 | CD1 | SG | 109.2° | 109.5° |
| CE1 | CD1 | OD2 | 109.8° | 109.5° |
| CE1 | CD1 | H9 | 109.8° | 109.4° |
| SG | CD1 | OD2 | 109.6° | 109.5° |
| CD1 | SG | CB | 99.9° | 103.0° |
| SG | CD1 | H9 | 107.2° | 109.5° |
| OD2 | CD1 | H9 | 111.2° | 109.5° |
| CD1 | OD2 | H10 | 109.5° | 114.1° |
| SG | CB | CA | 113.1° | 109.5° |
| SG | CB | H5 | 108.6° | 109.5° |
| SG | CB | H6 | 108.5° | 109.5° |
| CB | CA | C | 111.3° | 109.5° |
| CB | CA | N | 109.0° | 109.5° |
| CB | CA | H4 | 107.8° | 109.5° |
| CA | CB | H5 | 108.6° | 109.5° |
| CA | CB | H6 | 108.6° | 109.4° |
| C | CA | N | 112.1° | 109.5° |
| CA | C | O | 120.1° | 119.9° |
| C | CA | H4 | 107.8° | 109.5° |
| CA | C | OXT | 99.4° | 120.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 108.7° | 109.4° |
| O | C | OXT | 118.0° | 120.1° |
| H | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.5° |
| C | OXT | H3 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OZ3 | CE1 | OZ2 | CD1 | 175.0° | 180.0° |
| OZ3 | CE1 | CD1 | SG | 64.0° | 30.0° |
| OZ3 | CE1 | CD1 | OD2 | 175.9° | 150.0° |
| OZ3 | CE1 | OZ2 | H8 | 0.0° | 0.0° |
| OZ3 | CE1 | CD1 | H9 | 53.3° | 90.0° |
| OZ2 | CE1 | CD1 | SG | 111.5° | 150.0° |
| OZ2 | CE1 | CD1 | OD2 | 8.7° | 30.0° |
| OZ2 | CE1 | CD1 | H9 | 131.2° | 90.0° |
| CE1 | CD1 | SG | OD2 | 120.3° | 120.0° |
| CE1 | CD1 | SG | H9 | 118.9° | 120.0° |
| CE1 | CD1 | OD2 | H9 | 121.7° | 119.9° |
| CE1 | CD1 | SG | CB | 140.2° | 170.0° |
| CD1 | CE1 | OZ2 | H8 | 175.0° | 180.0° |
| CE1 | CD1 | OD2 | H10 | 180.0° | 60.0° |
| SG | CD1 | OD2 | H9 | 118.4° | 120.1° |
| CD1 | SG | CB | CA | 146.7° | 180.0° |
| CD1 | SG | CB | H5 | 26.2° | 60.0° |
| CD1 | SG | CB | H6 | 92.8° | 60.0° |
| SG | CD1 | OD2 | H10 | 60.1° | 60.0° |
| OD2 | CD1 | SG | CB | 19.9° | 70.0° |
| SG | CB | CA | H5 | 120.5° | 120.0° |
| SG | CB | CA | H6 | 120.5° | 120.0° |
| SG | CB | CA | C | 75.9° | 180.0° |
| SG | CB | CA | N | 160.0° | 60.0° |
| SG | CB | CA | H4 | 42.1° | 60.0° |
| SG | CB | H5 | H6 | 118.3° | 120.1° |
| CB | SG | CD1 | H9 | 100.9° | 50.0° |
| CB | CA | C | N | 122.4° | 120.0° |
| CB | CA | C | H4 | 118.0° | 120.0° |
| CB | CA | N | H4 | 117.2° | 119.9° |
| CB | CA | C | O | 158.6° | 100.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | H5 | H6 | 118.4° | 119.9° |
| CB | CA | C | OXT | 71.1° | 80.0° |
| C | CA | N | H4 | 119.1° | 120.0° |
| CA | C | O | OXT | 121.5° | 180.0° |
| C | CA | N | H | 56.3° | 63.9° |
| C | CA | N | H2 | 63.7° | 60.1° |
| C | CA | CB | H5 | 44.7° | 60.0° |
| C | CA | CB | H6 | 163.6° | 60.0° |
| CA | C | OXT | H3 | 90.0° | 180.0° |
| N | CA | C | O | 79.0° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 79.5° | 60.1° |
| N | CA | CB | H6 | 39.5° | 180.0° |
| N | CA | C | OXT | 51.3° | 160.0° |
| O | C | CA | H4 | 40.6° | 140.0° |
| O | C | OXT | H3 | 90.0° | 0.0° |
| H | N | CA | H4 | 62.8° | 56.1° |
| H2 | N | CA | H4 | 177.2° | 179.9° |
| H4 | CA | CB | H5 | 162.7° | NaN° |
| H4 | CA | CB | H6 | 78.4° | 60.0° |
| H4 | CA | C | OXT | 170.9° | 40.0° |
| H9 | CD1 | OD2 | H10 | 58.3° | 179.9° |
