HMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | CB | sing | 1.53Å | 1.58Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.56Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | OD1 | sing | 1.43Å | 1.24Å | |
| CG | OD2 | sing | 1.43Å | 1.25Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CE | OD2 | sing | 1.43Å | 1.44Å | |
| CE | HE1 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.38Å | |
| C | O4 | sing | 1.34Å | 1.43Å | |
| OD1 | HD1 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CA | C | 109.2° | 109.5° |
| CB | CA | HA1 | 109.6° | 109.5° |
| CB | CA | HA2 | 109.6° | 109.4° |
| CA | CB | CG | 117.8° | 109.5° |
| CA | CB | HB1 | 106.8° | 109.4° |
| CA | CB | HB2 | 106.8° | 109.4° |
| C | CA | HA1 | 109.6° | 109.5° |
| C | CA | HA2 | 109.5° | 109.5° |
| CA | C | O | 119.4° | 120.0° |
| CA | C | O4 | 120.3° | 120.0° |
| HA1 | CA | HA2 | 109.4° | 109.4° |
| CG | CB | HB1 | 106.8° | 109.5° |
| CG | CB | HB2 | 106.8° | 109.5° |
| CB | CG | OD1 | 119.8° | 109.5° |
| CB | CG | OD2 | 124.1° | 109.4° |
| CB | CG | HG | 55.7° | 109.5° |
| HB1 | CB | HB2 | 112.0° | 109.5° |
| OD1 | CG | OD2 | 115.9° | 109.5° |
| OD1 | CG | HG | 130.0° | 109.5° |
| CG | OD1 | HD1 | 109.5° | 114.0° |
| OD2 | CG | HG | 91.3° | 109.5° |
| CG | OD2 | CE | 125.4° | 114.0° |
| OD2 | CE | HE1 | 109.5° | 109.5° |
| OD2 | CE | HE2 | 109.5° | 109.4° |
| OD2 | CE | HE3 | 109.5° | 109.5° |
| HE1 | CE | HE2 | 109.5° | 109.4° |
| HE1 | CE | HE3 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.5° |
| O | C | O4 | 120.3° | 120.0° |
| C | O4 | H10 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CA | C | HA1 | 120.0° | 120.0° |
| CB | CA | C | HA2 | 120.0° | 120.0° |
| CB | CA | HA1 | HA2 | 120.1° | 119.9° |
| CA | CB | CG | HB1 | 120.0° | 120.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB2 | 116.6° | 120.0° |
| CA | CB | CG | OD1 | 163.1° | 65.0° |
| CA | CB | CG | OD2 | 21.9° | 175.0° |
| CA | CB | CG | HG | 42.8° | 55.1° |
| CB | CA | C | O | 170.7° | 0.0° |
| CB | CA | C | O4 | 9.3° | 180.0° |
| C | CA | HA1 | HA2 | 120.1° | 120.0° |
| C | CA | CB | CG | 103.7° | 180.0° |
| C | CA | CB | HB1 | 136.3° | 60.0° |
| C | CA | CB | HB2 | 16.3° | 60.0° |
| CA | C | O | O4 | 180.0° | 180.0° |
| CA | C | O4 | H10 | 180.0° | 180.0° |
| HA1 | CA | CB | CG | 136.3° | 59.9° |
| HA1 | CA | CB | HB1 | 16.3° | 60.0° |
| HA1 | CA | CB | HB2 | 103.7° | 179.9° |
| HA1 | CA | C | O | 50.7° | 120.0° |
| HA1 | CA | C | O4 | 129.3° | 60.0° |
| HA2 | CA | CB | CG | 16.3° | 60.0° |
| HA2 | CA | CB | HB1 | 103.7° | 179.9° |
| HA2 | CA | CB | HB2 | 136.3° | 60.0° |
| HA2 | CA | C | O | 69.3° | 120.0° |
| HA2 | CA | C | O4 | 110.7° | 60.0° |
| CG | CB | HB1 | HB2 | 116.6° | 120.1° |
| CB | CG | OD1 | OD2 | 175.4° | 120.0° |
| CB | CG | OD1 | HG | 68.5° | 120.1° |
| CB | CG | OD2 | HG | 48.3° | 120.0° |
| CB | CG | OD2 | CE | 175.9° | 175.0° |
| CB | CG | OD1 | HD1 | 180.0° | 59.9° |
| HB1 | CB | CG | OD1 | 43.1° | 55.0° |
| HB1 | CB | CG | OD2 | 141.9° | 65.0° |
| HB1 | CB | CG | HG | 77.2° | 175.0° |
| HB2 | CB | CG | OD1 | 76.9° | 175.0° |
| HB2 | CB | CG | OD2 | 98.1° | 55.1° |
| HB2 | CB | CG | HG | 162.8° | 64.9° |
| OD1 | CG | OD2 | HG | 136.5° | 120.0° |
| OD1 | CG | OD2 | CE | 0.7° | 65.0° |
| CG | OD2 | CE | HE1 | 180.0° | 59.9° |
| CG | OD2 | CE | HE2 | 60.0° | 60.0° |
| CG | OD2 | CE | HE3 | 60.0° | 180.0° |
| OD2 | CG | OD1 | HD1 | 4.7° | 60.0° |
| HG | CG | OD2 | CE | 135.8° | 55.0° |
| HG | CG | OD1 | HD1 | 111.5° | 180.0° |
| OD2 | CE | HE1 | HE2 | 120.0° | 119.9° |
| OD2 | CE | HE1 | HE3 | 120.0° | 120.0° |
| OD2 | CE | HE2 | HE3 | 120.0° | 120.0° |
| HE1 | CE | HE2 | HE3 | 120.0° | 120.0° |
| O | C | O4 | H10 | 0.0° | 0.0° |
