SHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.34Å | 1.36Å | |
| C1 | O2 | doub | 1.21Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 120.6° | 120.0° |
| O1 | C1 | C2 | 135.5° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| O2 | C1 | C2 | 103.9° | 120.0° |
| C1 | C2 | C3 | 102.9° | 109.5° |
| C1 | C2 | H21 | 111.1° | 109.4° |
| C1 | C2 | H22 | 111.1° | 109.5° |
| C3 | C2 | H21 | 111.1° | 109.5° |
| C3 | C2 | H22 | 111.1° | 109.5° |
| C2 | C3 | C4 | 107.6° | 109.5° |
| C2 | C3 | H31 | 109.9° | 109.5° |
| C2 | C3 | H32 | 109.9° | 109.5° |
| H21 | C2 | H22 | 109.4° | 109.4° |
| C4 | C3 | H31 | 109.9° | 109.5° |
| C4 | C3 | H32 | 109.9° | 109.5° |
| C3 | C4 | C5 | 125.8° | 109.4° |
| C3 | C4 | H41 | 105.2° | 109.5° |
| C3 | C4 | H42 | 105.3° | 109.4° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| C5 | C4 | H41 | 105.3° | 109.5° |
| C5 | C4 | H42 | 105.2° | 109.5° |
| C4 | C5 | C6 | 155.8° | 109.4° |
| C4 | C5 | H51 | 97.0° | 109.5° |
| C4 | C5 | H52 | 96.9° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.5° |
| C6 | C5 | H51 | 96.9° | 109.5° |
| C6 | C5 | H52 | 96.9° | 109.5° |
| C5 | C6 | C7 | 107.8° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| C7 | C6 | H61 | 109.9° | 109.5° |
| C7 | C6 | H62 | 109.9° | 109.4° |
| C6 | C7 | H71 | 109.5° | 109.5° |
| C6 | C7 | H72 | 109.4° | 109.5° |
| C6 | C7 | H73 | 109.4° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 177.9° | 179.8° |
| O1 | C1 | C2 | C3 | 76.6° | 180.0° |
| O1 | C1 | C2 | H21 | 164.4° | 60.0° |
| O1 | C1 | C2 | H22 | 42.3° | 59.9° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 100.8° | 0.2° |
| O2 | C1 | C2 | H21 | 18.1° | 119.8° |
| O2 | C1 | C2 | H22 | 140.2° | 120.3° |
| C2 | C1 | O1 | HO1 | 177.1° | 179.8° |
| C1 | C2 | C3 | H21 | 119.0° | 119.9° |
| C1 | C2 | C3 | H22 | 119.0° | 120.1° |
| C1 | C2 | H21 | H22 | 123.1° | 120.0° |
| C1 | C2 | C3 | C4 | 175.1° | 180.0° |
| C1 | C2 | C3 | H31 | 65.1° | 60.0° |
| C1 | C2 | C3 | H32 | 55.4° | 60.0° |
| C3 | C2 | H21 | H22 | 123.0° | 120.0° |
| C2 | C3 | C4 | H31 | 119.7° | 120.0° |
| C2 | C3 | C4 | H32 | 119.7° | 120.0° |
| C2 | C3 | H31 | H32 | 120.8° | 120.0° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H41 | 57.1° | 60.0° |
| C2 | C3 | C4 | H42 | 58.5° | 60.0° |
| H21 | C2 | C3 | C4 | 56.2° | 60.0° |
| H21 | C2 | C3 | H31 | 175.9° | 180.0° |
| H21 | C2 | C3 | H32 | 63.5° | 60.0° |
| H22 | C2 | C3 | C4 | 65.9° | 59.9° |
| H22 | C2 | C3 | H31 | 53.8° | 60.0° |
| H22 | C2 | C3 | H32 | 174.4° | 179.9° |
| C4 | C3 | H31 | H32 | 120.8° | 120.0° |
| C3 | C4 | C5 | H41 | 122.2° | 120.0° |
| C3 | C4 | C5 | H42 | 122.2° | 119.9° |
| C3 | C4 | H41 | H42 | 112.7° | 119.9° |
| C3 | C4 | C5 | C6 | 84.7° | 180.0° |
| C3 | C4 | C5 | H51 | 39.9° | 60.0° |
| C3 | C4 | C5 | H52 | 150.6° | 60.0° |
| H31 | C3 | C4 | C5 | 60.9° | 60.0° |
| H31 | C3 | C4 | H41 | 176.9° | 180.0° |
| H31 | C3 | C4 | H42 | 61.2° | 60.0° |
| H32 | C3 | C4 | C5 | 59.6° | 60.0° |
| H32 | C3 | C4 | H41 | 62.6° | 60.0° |
| H32 | C3 | C4 | H42 | 178.2° | 180.0° |
| C5 | C4 | H41 | H42 | 112.7° | 120.1° |
| C4 | C5 | C6 | H51 | 124.7° | 120.0° |
| C4 | C5 | C6 | H52 | 124.7° | 119.9° |
| C4 | C5 | H51 | H52 | 99.9° | 120.0° |
| C4 | C5 | C6 | C7 | 105.0° | 180.0° |
| C4 | C5 | C6 | H61 | 135.3° | 60.0° |
| C4 | C5 | C6 | H62 | 14.8° | 60.1° |
| H41 | C4 | C5 | C6 | 153.1° | 60.0° |
| H41 | C4 | C5 | H51 | 82.3° | 180.0° |
| H41 | C4 | C5 | H52 | 28.4° | 60.0° |
| H42 | C4 | C5 | C6 | 37.5° | 60.1° |
| H42 | C4 | C5 | H51 | 162.1° | 60.0° |
| H42 | C4 | C5 | H52 | 87.2° | 180.0° |
| C6 | C5 | H51 | H52 | 99.9° | 120.0° |
| C5 | C6 | C7 | H61 | 119.8° | 120.0° |
| C5 | C6 | C7 | H62 | 119.7° | 120.0° |
| C5 | C6 | H61 | H62 | 120.8° | 120.0° |
| C5 | C6 | C7 | H71 | 180.0° | 180.0° |
| C5 | C6 | C7 | H72 | 60.0° | 60.0° |
| C5 | C6 | C7 | H73 | 60.0° | 60.0° |
| H51 | C5 | C6 | C7 | 19.7° | 60.0° |
| H51 | C5 | C6 | H61 | 100.0° | 180.0° |
| H51 | C5 | C6 | H62 | 139.4° | 60.0° |
| H52 | C5 | C6 | C7 | 130.4° | 60.1° |
| H52 | C5 | C6 | H61 | 10.6° | 60.0° |
| H52 | C5 | C6 | H62 | 109.9° | 180.0° |
| C7 | C6 | H61 | H62 | 120.8° | 119.9° |
| C6 | C7 | H71 | H72 | 120.0° | 120.0° |
| C6 | C7 | H71 | H73 | 120.0° | 120.0° |
| C6 | C7 | H72 | H73 | 120.0° | 119.9° |
| H61 | C6 | C7 | H71 | 60.2° | 59.9° |
| H61 | C6 | C7 | H72 | 179.8° | NaN° |
| H61 | C6 | C7 | H73 | 59.7° | 60.1° |
| H62 | C6 | C7 | H71 | 60.3° | 60.1° |
| H62 | C6 | C7 | H72 | 59.7° | 60.0° |
| H62 | C6 | C7 | H73 | 179.7° | 180.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
