IBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | OA2 | doub | 1.21Å | 1.21Å | |
| C | O3 | sing | 1.34Å | 1.43Å | |
| OA1 | C | sing | 1.35Å | 1.24Å | |
| OA1 | CB | sing | 1.45Å | 1.25Å | |
| CB | H2B | sing | 1.09Å | 1.10Å | |
| CB | H1B | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | CD2 | sing | 1.53Å | 1.53Å | |
| CD1 | H3D1 | sing | 1.09Å | 1.10Å | |
| CD1 | H2D1 | sing | 1.09Å | 1.10Å | |
| CD2 | H3D2 | sing | 1.09Å | 1.10Å | |
| HG | CG | sing | 1.09Å | 1.10Å | |
| H1D1 | CD1 | sing | 1.09Å | 1.10Å | |
| H1D2 | CD2 | sing | 1.09Å | 1.10Å | |
| H2D2 | CD2 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA2 | C | O3 | 120.3° | 120.0° |
| OA2 | C | OA1 | 119.3° | 119.9° |
| O3 | C | OA1 | 120.3° | 120.0° |
| C | O3 | H10 | 109.5° | 117.0° |
| C | OA1 | CB | 112.0° | 117.0° |
| OA1 | CB | H2B | 109.7° | 109.4° |
| OA1 | CB | H1B | 109.8° | 109.5° |
| OA1 | CB | CG | 108.9° | 109.4° |
| H2B | CB | H1B | 109.0° | 109.5° |
| H2B | CB | CG | 109.6° | 109.5° |
| H1B | CB | CG | 109.8° | 109.5° |
| CB | CG | CD1 | 109.5° | 109.5° |
| CB | CG | CD2 | 109.4° | 109.5° |
| CB | CG | HG | 109.5° | 109.5° |
| CD1 | CG | CD2 | 109.4° | 109.4° |
| CG | CD1 | H3D1 | 109.5° | 109.5° |
| CG | CD1 | H2D1 | 109.5° | 109.5° |
| CD1 | CG | HG | 109.5° | 109.5° |
| CG | CD1 | H1D1 | 109.5° | 109.5° |
| CG | CD2 | H3D2 | 109.5° | 109.5° |
| CD2 | CG | HG | 109.6° | 109.5° |
| CG | CD2 | H1D2 | 109.5° | 109.5° |
| CG | CD2 | H2D2 | 109.4° | 109.5° |
| H3D1 | CD1 | H2D1 | 109.4° | 109.5° |
| H3D1 | CD1 | H1D1 | 109.5° | 109.4° |
| H2D1 | CD1 | H1D1 | 109.5° | 109.5° |
| H3D2 | CD2 | H1D2 | 109.5° | 109.4° |
| H3D2 | CD2 | H2D2 | 109.5° | 109.5° |
| H1D2 | CD2 | H2D2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA2 | C | O3 | OA1 | 180.0° | 179.7° |
| OA2 | C | OA1 | CB | 90.4° | 0.1° |
| OA2 | C | O3 | H10 | 0.0° | 0.0° |
| O3 | C | OA1 | CB | 89.6° | 179.7° |
| C | OA1 | CB | H2B | 60.3° | 60.0° |
| C | OA1 | CB | H1B | 59.5° | 60.0° |
| C | OA1 | CB | CG | 179.7° | 180.0° |
| OA1 | C | O3 | H10 | 180.0° | 179.7° |
| OA1 | CB | H2B | H1B | 120.3° | 120.0° |
| OA1 | CB | H2B | CG | 119.5° | 119.9° |
| OA1 | CB | H1B | CG | 119.7° | 120.0° |
| OA1 | CB | CG | CD1 | 157.1° | 65.1° |
| OA1 | CB | CG | CD2 | 83.0° | 175.0° |
| OA1 | CB | CG | HG | 37.0° | 55.0° |
| H2B | CB | H1B | CG | 120.1° | 120.1° |
| H2B | CB | CG | CD1 | 37.1° | 175.0° |
| H2B | CB | CG | CD2 | 157.0° | 55.1° |
| H2B | CB | CG | HG | 82.9° | 65.0° |
| H1B | CB | CG | CD1 | 82.7° | 54.9° |
| H1B | CB | CG | CD2 | 37.2° | 65.0° |
| H1B | CB | CG | HG | 157.3° | 174.9° |
| CB | CG | CD1 | CD2 | 119.9° | 120.0° |
| CB | CG | CD1 | HG | 120.0° | 120.0° |
| CB | CG | CD2 | HG | 120.0° | 120.0° |
| CB | CG | CD1 | H3D1 | 135.6° | 180.0° |
| CB | CG | CD1 | H2D1 | 15.7° | 60.0° |
| CB | CG | CD2 | H3D2 | 136.3° | 60.1° |
| CB | CG | CD1 | H1D1 | 104.4° | 60.1° |
| CB | CG | CD2 | H1D2 | 103.7° | 180.0° |
| CB | CG | CD2 | H2D2 | 16.3° | 60.0° |
| CD1 | CG | CD2 | HG | 120.0° | 120.0° |
| CG | CD1 | H3D1 | H2D1 | 120.0° | 120.1° |
| CG | CD1 | H3D1 | H1D1 | 120.0° | 119.9° |
| CG | CD1 | H2D1 | H1D1 | 120.0° | 120.0° |
| CD1 | CG | CD2 | H3D2 | 103.8° | 180.0° |
| CD1 | CG | CD2 | H1D2 | 16.2° | 60.1° |
| CD1 | CG | CD2 | H2D2 | 136.2° | 60.0° |
| CD2 | CG | CD1 | H3D1 | 104.5° | 60.1° |
| CD2 | CG | CD1 | H2D1 | 135.6° | 60.0° |
| CG | CD2 | H3D2 | H1D2 | 120.0° | 120.0° |
| CG | CD2 | H3D2 | H2D2 | 120.0° | 120.0° |
| CD2 | CG | CD1 | H1D1 | 15.5° | 179.9° |
| CG | CD2 | H1D2 | H2D2 | 120.0° | 120.1° |
| H3D1 | CD1 | H2D1 | H1D1 | 120.0° | 119.9° |
| H3D1 | CD1 | CG | HG | 15.6° | 60.0° |
| H2D1 | CD1 | CG | HG | 104.3° | 180.0° |
| H3D2 | CD2 | CG | HG | 16.2° | 60.0° |
| H3D2 | CD2 | H1D2 | H2D2 | 120.0° | 120.0° |
| HG | CG | CD1 | H1D1 | 135.6° | 59.9° |
| HG | CG | CD2 | H1D2 | 136.2° | 59.9° |
| HG | CG | CD2 | H2D2 | 103.8° | 180.0° |
