SMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | C5 | sing | 1.51Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | O1 | sing | 1.34Å | 1.39Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.3° | 109.5° |
| C1 | C2 | H21 | 106.0° | 109.5° |
| C1 | C2 | H22 | 103.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C3 | C2 | H21 | 106.0° | 109.5° |
| C3 | C2 | H22 | 103.4° | 109.5° |
| C2 | C3 | C4 | 112.6° | 109.5° |
| C2 | C3 | C5 | 113.0° | 109.5° |
| C2 | C3 | H3 | 104.9° | 109.5° |
| H21 | C2 | H22 | 118.4° | 109.4° |
| C4 | C3 | C5 | 110.1° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C3 | C4 | H41 | 109.5° | 109.4° |
| C3 | C4 | H42 | 109.5° | 109.4° |
| C3 | C4 | H43 | 109.4° | 109.4° |
| C5 | C3 | H3 | 107.7° | 109.5° |
| C3 | C5 | O1 | 112.4° | 120.0° |
| C3 | C5 | O2 | 123.3° | 120.0° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| H41 | C4 | H43 | 109.5° | 109.5° |
| H42 | C4 | H43 | 109.5° | 109.5° |
| O1 | C5 | O2 | 124.3° | 120.0° |
| C5 | O1 | HO1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 114.7° | 120.0° |
| C1 | C2 | H21 | H22 | 115.5° | 120.0° |
| C1 | C2 | C3 | C4 | 0.2° | 65.0° |
| C1 | C2 | C3 | C5 | 125.8° | 175.0° |
| C1 | C2 | C3 | H3 | 117.2° | 55.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | C3 | 17.1° | 60.0° |
| H11 | C1 | C2 | H21 | 137.1° | 60.0° |
| H11 | C1 | C2 | H22 | 97.6° | 180.0° |
| H12 | C1 | C2 | C3 | 137.0° | 60.0° |
| H12 | C1 | C2 | H21 | 103.0° | 180.0° |
| H12 | C1 | C2 | H22 | 22.4° | 60.0° |
| H13 | C1 | C2 | C3 | 103.0° | 180.0° |
| H13 | C1 | C2 | H21 | 17.1° | 60.0° |
| H13 | C1 | C2 | H22 | 142.4° | 60.0° |
| C3 | C2 | H21 | H22 | 115.5° | 120.0° |
| C2 | C3 | C4 | C5 | 127.2° | 120.0° |
| C2 | C3 | C4 | H3 | 115.4° | 120.0° |
| C2 | C3 | C5 | H3 | 115.4° | 120.0° |
| C2 | C3 | C4 | H41 | 154.4° | 60.0° |
| C2 | C3 | C4 | H42 | 34.4° | 60.0° |
| C2 | C3 | C4 | H43 | 85.6° | 180.0° |
| C2 | C3 | C5 | O1 | 147.7° | 180.0° |
| C2 | C3 | C5 | O2 | 32.3° | 0.1° |
| H21 | C2 | C3 | C4 | 120.2° | 175.0° |
| H21 | C2 | C3 | C5 | 114.2° | 54.9° |
| H21 | C2 | C3 | H3 | 2.8° | 65.0° |
| H22 | C2 | C3 | C4 | 114.5° | 55.0° |
| H22 | C2 | C3 | C5 | 11.1° | 65.0° |
| H22 | C2 | C3 | H3 | 128.1° | 175.0° |
| C4 | C3 | C5 | H3 | 117.7° | 120.0° |
| C3 | C4 | H41 | H42 | 120.0° | 119.9° |
| C3 | C4 | H41 | H43 | 120.0° | 120.0° |
| C3 | C4 | H42 | H43 | 120.0° | 119.9° |
| C4 | C3 | C5 | O1 | 85.3° | 60.0° |
| C4 | C3 | C5 | O2 | 94.6° | 120.0° |
| C5 | C3 | C4 | H41 | 27.2° | 60.0° |
| C5 | C3 | C4 | H42 | 92.8° | 180.0° |
| C5 | C3 | C4 | H43 | 147.2° | 60.0° |
| C3 | C5 | O1 | O2 | 179.9° | 179.9° |
| C3 | C5 | O1 | HO1 | 180.0° | 180.0° |
| H3 | C3 | C4 | H41 | 90.2° | 180.0° |
| H3 | C3 | C4 | H42 | 149.8° | 60.0° |
| H3 | C3 | C4 | H43 | 29.8° | 60.0° |
| H3 | C3 | C5 | O1 | 32.3° | 60.0° |
| H3 | C3 | C5 | O2 | 147.7° | 120.0° |
| H41 | C4 | H42 | H43 | 120.0° | 120.1° |
| O2 | C5 | O1 | HO1 | 0.0° | 0.0° |
