MSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | OXT | sing | 1.34Å | 1.31Å | |
| C2 | C3 | sing | 1.53Å | 1.45Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | OT1 | doub | 1.21Å | 1.22Å | |
| C4 | OT2 | sing | 1.34Å | 1.39Å | |
| OT2 | CT | sing | 1.45Å | 1.45Å | |
| CT | HT1 | sing | 1.09Å | 1.10Å | |
| CT | HT2 | sing | 1.09Å | 1.10Å | |
| CT | HT3 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 105.3° | 120.0° |
| O1 | C1 | OXT | 126.9° | 120.0° |
| C2 | C1 | OXT | 126.8° | 120.0° |
| C1 | C2 | C3 | 123.0° | 109.5° |
| C1 | C2 | H21 | 105.2° | 109.4° |
| C1 | C2 | H22 | 105.2° | 109.5° |
| C1 | OXT | HXT | 109.5° | 117.0° |
| C3 | C2 | H21 | 105.2° | 109.5° |
| C3 | C2 | H22 | 105.2° | 109.5° |
| C2 | C3 | C4 | 136.0° | 109.5° |
| C2 | C3 | H31 | 101.4° | 109.4° |
| C2 | C3 | H32 | 101.4° | 109.5° |
| H21 | C2 | H22 | 113.4° | 109.4° |
| C4 | C3 | H31 | 101.5° | 109.5° |
| C4 | C3 | H32 | 101.4° | 109.5° |
| C3 | C4 | OT1 | 106.7° | 120.0° |
| C3 | C4 | OT2 | 107.3° | 120.0° |
| H31 | C3 | H32 | 116.2° | 109.5° |
| OT1 | C4 | OT2 | 117.3° | 120.0° |
| C4 | OT2 | CT | 112.1° | 117.0° |
| OT2 | CT | HT1 | 109.5° | 109.5° |
| OT2 | CT | HT2 | 109.4° | 109.5° |
| OT2 | CT | HT3 | 109.5° | 109.5° |
| HT1 | CT | HT2 | 109.5° | 109.5° |
| HT1 | CT | HT3 | 109.4° | 109.4° |
| HT2 | CT | HT3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | OXT | 169.2° | 179.7° |
| O1 | C1 | C2 | C3 | 72.9° | 0.0° |
| O1 | C1 | C2 | H21 | 47.1° | 120.0° |
| O1 | C1 | C2 | H22 | 167.1° | 120.1° |
| O1 | C1 | OXT | HXT | 0.0° | 0.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 114.4° | 119.9° |
| C1 | C2 | C3 | C4 | 69.8° | 180.0° |
| C1 | C2 | C3 | H31 | 170.2° | 60.0° |
| C1 | C2 | C3 | H32 | 50.2° | 60.0° |
| C2 | C1 | OXT | HXT | 166.9° | 179.7° |
| OXT | C1 | C2 | C3 | 96.3° | 179.7° |
| OXT | C1 | C2 | H21 | 143.7° | 59.7° |
| OXT | C1 | C2 | H22 | 23.7° | 60.2° |
| C3 | C2 | H21 | H22 | 114.4° | 120.1° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 108.9° | 120.0° |
| C2 | C3 | C4 | OT1 | 9.6° | 0.0° |
| C2 | C3 | C4 | OT2 | 116.9° | 180.0° |
| H21 | C2 | C3 | C4 | 50.2° | 60.0° |
| H21 | C2 | C3 | H31 | 69.8° | 180.0° |
| H21 | C2 | C3 | H32 | 170.2° | 60.0° |
| H22 | C2 | C3 | C4 | 170.2° | 60.0° |
| H22 | C2 | C3 | H31 | 50.1° | 60.0° |
| H22 | C2 | C3 | H32 | 69.8° | 180.0° |
| C4 | C3 | H31 | H32 | 109.0° | 120.0° |
| C3 | C4 | OT1 | OT2 | 120.2° | 180.0° |
| C3 | C4 | OT2 | CT | 175.9° | 180.0° |
| H31 | C3 | C4 | OT1 | 110.4° | 120.0° |
| H31 | C3 | C4 | OT2 | 123.1° | 60.0° |
| H32 | C3 | C4 | OT1 | 129.6° | 120.0° |
| H32 | C3 | C4 | OT2 | 3.1° | 60.0° |
| OT1 | C4 | OT2 | CT | 56.0° | 0.0° |
| C4 | OT2 | CT | HT1 | 180.0° | 60.0° |
| C4 | OT2 | CT | HT2 | 60.0° | 60.0° |
| C4 | OT2 | CT | HT3 | 60.0° | 180.0° |
| OT2 | CT | HT1 | HT2 | 120.0° | 120.0° |
| OT2 | CT | HT1 | HT3 | 120.0° | 120.0° |
| OT2 | CT | HT2 | HT3 | 120.0° | 120.0° |
| HT1 | CT | HT2 | HT3 | 119.9° | 119.9° |
