SIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.28Å | |
| C1 | O2 | sing | 1.34Å | 1.28Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.34Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | SI | sing | 1.86Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| SI | C5 | sing | 1.86Å | 1.54Å | |
| SI | C6 | sing | 1.86Å | 1.54Å | |
| SI | C7 | sing | 1.86Å | 1.54Å | |
| C4 | O3 | doub | 1.21Å | 1.28Å | |
| C4 | O4 | sing | 1.34Å | 1.28Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.2° | 120.0° |
| O1 | C1 | C2 | 115.2° | 120.0° |
| O2 | C1 | C2 | 118.6° | 120.1° |
| C1 | O2 | HO2 | 126.2° | 120.0° |
| C1 | C2 | C3 | 122.1° | 109.5° |
| C1 | C2 | H21 | 107.7° | 109.4° |
| C1 | C2 | H22 | 107.7° | 109.5° |
| C3 | C2 | H21 | 107.7° | 109.5° |
| C3 | C2 | H22 | 107.7° | 109.5° |
| C2 | C3 | SI | 115.9° | 109.5° |
| C2 | C3 | C4 | 128.0° | 109.5° |
| C2 | C3 | H3 | 64.5° | 109.4° |
| H21 | C2 | H22 | 102.1° | 109.5° |
| SI | C3 | C4 | 116.0° | 109.5° |
| SI | C3 | H3 | 179.5° | 109.5° |
| C3 | SI | C5 | 109.6° | 109.5° |
| C3 | SI | C6 | 109.5° | 109.5° |
| C3 | SI | C7 | 109.6° | 109.5° |
| C4 | C3 | H3 | 63.5° | 109.5° |
| C3 | C4 | O3 | 117.7° | 120.0° |
| C3 | C4 | O4 | 118.4° | 120.0° |
| C5 | SI | C6 | 109.4° | 109.5° |
| C5 | SI | C7 | 109.5° | 109.5° |
| SI | C5 | H51 | 109.5° | 109.5° |
| SI | C5 | H52 | 112.2° | 109.5° |
| SI | C5 | H53 | 112.2° | 109.4° |
| C6 | SI | C7 | 109.4° | 109.5° |
| SI | C6 | H61 | 109.5° | 109.5° |
| SI | C6 | H62 | 112.2° | 109.4° |
| SI | C6 | H63 | 112.2° | 109.5° |
| SI | C7 | H71 | 109.6° | 109.4° |
| SI | C7 | H72 | 112.2° | 109.4° |
| SI | C7 | H73 | 112.2° | 109.4° |
| O3 | C4 | O4 | 123.9° | 120.0° |
| C4 | O4 | HO4 | 118.4° | 120.0° |
| H51 | C5 | H52 | 112.1° | 109.5° |
| H51 | C5 | H53 | 112.1° | 109.5° |
| H52 | C5 | H53 | 98.3° | 109.5° |
| H61 | C6 | H62 | 112.2° | 109.5° |
| H61 | C6 | H63 | 112.2° | 109.5° |
| H62 | C6 | H63 | 98.2° | 109.5° |
| H71 | C7 | H72 | 112.1° | 109.5° |
| H71 | C7 | H73 | 112.2° | 109.5° |
| H72 | C7 | H73 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 178.3° | 179.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 14.8° | 6.4° |
| O1 | C1 | C2 | H21 | 140.1° | 126.3° |
| O1 | C1 | C2 | H22 | 110.4° | 113.7° |
| O2 | C1 | C2 | C3 | 166.7° | 173.7° |
| O2 | C1 | C2 | H21 | 41.4° | 53.7° |
| O2 | C1 | C2 | H22 | 68.1° | 66.3° |
| C2 | C1 | O2 | HO2 | 1.7° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 113.3° | 120.0° |
| C1 | C2 | C3 | SI | 165.4° | 173.5° |
| C1 | C2 | C3 | C4 | 14.5° | 66.4° |
| C1 | C2 | C3 | H3 | 14.9° | 53.5° |
| C3 | C2 | H21 | H22 | 113.2° | 120.0° |
| C2 | C3 | SI | C4 | 180.0° | 120.0° |
| C2 | C3 | SI | H3 | 150.4° | 120.0° |
| C2 | C3 | C4 | H3 | 0.3° | 120.0° |
| C2 | C3 | SI | C5 | 100.5° | 173.4° |
| C2 | C3 | SI | C6 | 139.6° | 53.4° |
| C2 | C3 | SI | C7 | 19.6° | 66.6° |
| C2 | C3 | C4 | O3 | 89.7° | 90.0° |
| C2 | C3 | C4 | O4 | 88.4° | 90.0° |
| H21 | C2 | C3 | SI | 69.3° | 66.5° |
| H21 | C2 | C3 | C4 | 110.7° | 53.5° |
| H21 | C2 | C3 | H3 | 110.4° | 173.4° |
| H22 | C2 | C3 | SI | 40.1° | 53.5° |
| H22 | C2 | C3 | C4 | 139.8° | 173.5° |
| H22 | C2 | C3 | H3 | 140.1° | 66.5° |
| SI | C3 | C4 | H3 | 179.7° | 120.0° |
| C3 | SI | C5 | C6 | 120.0° | 120.0° |
| C3 | SI | C5 | C7 | 120.2° | 120.0° |
| C3 | SI | C6 | C7 | 120.1° | 120.0° |
| SI | C3 | C4 | O3 | 90.3° | 150.0° |
| SI | C3 | C4 | O4 | 91.7° | 30.0° |
| C3 | SI | C5 | H51 | 180.0° | 180.0° |
| C3 | SI | C5 | H52 | 54.8° | 60.0° |
| C3 | SI | C5 | H53 | 54.8° | 60.0° |
| C3 | SI | C6 | H61 | 180.0° | 60.0° |
| C3 | SI | C6 | H62 | 54.8° | 180.0° |
| C3 | SI | C6 | H63 | 54.7° | 60.0° |
| C3 | SI | C7 | H71 | 180.0° | 60.7° |
| C3 | SI | C7 | H72 | 54.8° | 59.3° |
| C3 | SI | C7 | H73 | 54.7° | 179.3° |
| C4 | C3 | SI | C5 | 79.5° | 53.4° |
| C4 | C3 | SI | C6 | 40.5° | 66.6° |
| C4 | C3 | SI | C7 | 160.4° | 173.4° |
| C3 | C4 | O3 | O4 | 177.9° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
| H3 | C3 | SI | C5 | 109.1° | 66.6° |
| H3 | C3 | SI | C6 | 10.8° | 173.4° |
| H3 | C3 | SI | C7 | 130.8° | 53.4° |
| H3 | C3 | C4 | O3 | 90.0° | 30.0° |
| H3 | C3 | C4 | O4 | 88.0° | 150.0° |
| C5 | SI | C6 | C7 | 119.9° | 120.0° |
| SI | C5 | H51 | H52 | 125.3° | 120.0° |
| SI | C5 | H51 | H53 | 125.3° | 120.0° |
| SI | C5 | H52 | H53 | 118.1° | 120.0° |
| C5 | SI | C6 | H61 | 60.0° | 60.0° |
| C5 | SI | C6 | H62 | 65.3° | 60.0° |
| C5 | SI | C6 | H63 | 174.8° | 180.0° |
| C5 | SI | C7 | H71 | 59.9° | 59.3° |
| C5 | SI | C7 | H72 | 174.9° | 179.3° |
| C5 | SI | C7 | H73 | 65.4° | 60.7° |
| C6 | SI | C5 | H51 | 60.0° | 60.0° |
| C6 | SI | C5 | H52 | 174.8° | 60.0° |
| C6 | SI | C5 | H53 | 65.2° | 180.0° |
| SI | C6 | H61 | H62 | 125.3° | 120.0° |
| SI | C6 | H61 | H63 | 125.3° | 120.0° |
| SI | C6 | H62 | H63 | 118.2° | 120.0° |
| C6 | SI | C7 | H71 | 60.0° | 179.3° |
| C6 | SI | C7 | H72 | 65.2° | 60.7° |
| C6 | SI | C7 | H73 | 174.7° | 59.3° |
| C7 | SI | C5 | H51 | 59.8° | 60.0° |
| C7 | SI | C5 | H52 | 65.4° | 180.0° |
| C7 | SI | C5 | H53 | 174.9° | 60.0° |
| C7 | SI | C6 | H61 | 59.9° | 180.0° |
| C7 | SI | C6 | H62 | 174.8° | 60.0° |
| C7 | SI | C6 | H63 | 65.3° | 60.0° |
| SI | C7 | H71 | H72 | 125.3° | 119.9° |
| SI | C7 | H71 | H73 | 125.3° | 120.0° |
| SI | C7 | H72 | H73 | 118.1° | 119.9° |
| O3 | C4 | O4 | HO4 | 2.1° | 0.0° |
| H51 | C5 | H52 | H53 | 118.1° | 120.0° |
| H61 | C6 | H62 | H63 | 118.1° | 120.0° |
| H71 | C7 | H72 | H73 | 118.1° | 120.1° |
