ERI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | CC3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| CC3 | H31 | sing | 1.09Å | 1.10Å | |
| CC3 | H32 | sing | 1.09Å | 1.10Å | |
| CC3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | sing | 1.45Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | CO4 | sing | 1.34Å | 1.39Å | |
| CME | CO4 | sing | 1.51Å | 1.58Å | |
| CME | H41 | sing | 1.09Å | 1.10Å | |
| CME | H42 | sing | 1.09Å | 1.10Å | |
| CME | H43 | sing | 1.09Å | 1.10Å | |
| CO4 | OC4 | doub | 1.21Å | 1.21Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | C2 | 111.1° | 109.5° |
| O1 | C1 | O5 | 114.2° | 109.5° |
| O1 | C1 | H1 | 107.3° | 109.5° |
| C2 | C1 | O5 | 110.5° | 109.4° |
| C2 | C1 | H1 | 106.1° | 109.5° |
| C1 | C2 | C3 | 116.4° | 109.1° |
| C1 | C2 | H21 | 107.7° | 109.5° |
| C1 | C2 | H22 | 107.7° | 109.5° |
| O5 | C1 | H1 | 107.2° | 109.5° |
| C1 | O5 | C5 | 121.0° | 114.1° |
| C3 | C2 | H21 | 107.7° | 109.5° |
| C3 | C2 | H22 | 107.7° | 109.6° |
| C2 | C3 | O3 | 108.5° | 109.6° |
| C2 | C3 | CC3 | 111.7° | 109.5° |
| C2 | C3 | C4 | 108.8° | 109.1° |
| H21 | C2 | H22 | 109.5° | 109.6° |
| O3 | C3 | CC3 | 109.8° | 109.5° |
| O3 | C3 | C4 | 103.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| CC3 | C3 | C4 | 114.1° | 109.6° |
| C3 | CC3 | H31 | 109.5° | 109.5° |
| C3 | CC3 | H32 | 109.4° | 109.5° |
| C3 | CC3 | H33 | 109.5° | 109.4° |
| C3 | C4 | O4 | 113.6° | 109.5° |
| C3 | C4 | C5 | 105.3° | 109.1° |
| C3 | C4 | H4 | 104.9° | 109.6° |
| H31 | CC3 | H32 | 109.4° | 109.5° |
| H31 | CC3 | H33 | 109.5° | 109.4° |
| H32 | CC3 | H33 | 109.5° | 109.4° |
| O4 | C4 | C5 | 121.2° | 109.5° |
| O4 | C4 | H4 | 105.7° | 109.5° |
| C4 | O4 | CO4 | 120.7° | 117.0° |
| C5 | C4 | H4 | 104.7° | 109.6° |
| C4 | C5 | O5 | 110.4° | 109.4° |
| C4 | C5 | C6 | 106.0° | 109.4° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| O4 | CO4 | CME | 118.1° | 120.0° |
| O4 | CO4 | OC4 | 124.1° | 120.0° |
| CO4 | CME | H41 | 109.5° | 109.5° |
| CO4 | CME | H42 | 109.5° | 109.5° |
| CO4 | CME | H43 | 109.5° | 109.4° |
| CME | CO4 | OC4 | 117.8° | 120.0° |
| H41 | CME | H42 | 109.5° | 109.5° |
| H41 | CME | H43 | 109.5° | 109.4° |
| H42 | CME | H43 | 109.4° | 109.5° |
| O5 | C5 | C6 | 112.0° | 109.5° |
| O5 | C5 | H5 | 110.3° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.4° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 127.8° | 120.0° |
| O1 | C1 | C2 | H1 | 116.3° | 120.1° |
| O1 | C1 | O5 | H1 | 118.7° | 120.0° |
| O1 | C1 | C2 | C3 | 88.8° | 177.6° |
| O1 | C1 | C2 | H21 | 150.2° | 62.5° |
| O1 | C1 | C2 | H22 | 32.2° | 57.7° |
| O1 | C1 | O5 | C5 | 86.3° | 178.8° |
| HO1 | O1 | C1 | C2 | 180.0° | 179.9° |
| HO1 | O1 | C1 | O5 | 54.2° | 60.0° |
| HO1 | O1 | C1 | H1 | 64.4° | 60.0° |
| C2 | C1 | O5 | H1 | 115.2° | 120.0° |
| C1 | C2 | C3 | H21 | 121.0° | 119.8° |
| C1 | C2 | C3 | H22 | 121.0° | 119.9° |
| C1 | C2 | H21 | H22 | 116.9° | 120.1° |
| C1 | C2 | C3 | O3 | 165.3° | 62.9° |
| C1 | C2 | C3 | CC3 | 73.5° | 176.9° |
| C1 | C2 | C3 | C4 | 53.3° | 57.1° |
| C2 | C1 | O5 | C5 | 39.9° | 61.2° |
| O5 | C1 | C2 | C3 | 39.0° | 57.6° |
| O5 | C1 | C2 | H21 | 82.0° | 177.5° |
| O5 | C1 | C2 | H22 | 160.0° | 62.3° |
| C1 | O5 | C5 | C4 | 53.4° | 61.2° |
| C1 | O5 | C5 | C6 | 171.3° | 58.8° |
| C1 | O5 | C5 | H5 | 66.8° | 178.9° |
| H1 | C1 | C2 | C3 | 154.9° | 62.3° |
| H1 | C1 | C2 | H21 | 33.9° | 57.5° |
| H1 | C1 | C2 | H22 | 84.1° | 177.7° |
| H1 | C1 | O5 | C5 | 155.1° | 58.8° |
| C3 | C2 | H21 | H22 | 116.8° | 120.2° |
| C2 | C3 | O3 | CC3 | 122.3° | 120.2° |
| C2 | C3 | O3 | C4 | 115.5° | 119.6° |
| C2 | C3 | CC3 | C4 | 123.9° | 119.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | CC3 | H31 | 180.0° | 59.9° |
| C2 | C3 | CC3 | H32 | 60.0° | 180.0° |
| C2 | C3 | CC3 | H33 | 60.0° | 60.0° |
| C2 | C3 | C4 | O4 | 163.8° | 62.9° |
| C2 | C3 | C4 | C5 | 61.3° | 57.0° |
| C2 | C3 | C4 | H4 | 48.9° | 177.0° |
| H21 | C2 | C3 | O3 | 44.3° | 56.9° |
| H21 | C2 | C3 | CC3 | 165.5° | 63.2° |
| H21 | C2 | C3 | C4 | 67.7° | 176.9° |
| H22 | C2 | C3 | O3 | 73.7° | 177.2° |
| H22 | C2 | C3 | CC3 | 47.5° | 57.0° |
| H22 | C2 | C3 | C4 | 174.3° | 62.9° |
| O3 | C3 | CC3 | C4 | 115.8° | 120.2° |
| O3 | C3 | CC3 | H31 | 59.6° | 179.8° |
| O3 | C3 | CC3 | H32 | 60.4° | 59.7° |
| O3 | C3 | CC3 | H33 | 179.7° | 60.2° |
| O3 | C3 | C4 | O4 | 48.6° | 177.2° |
| O3 | C3 | C4 | C5 | 176.5° | 62.9° |
| O3 | C3 | C4 | H4 | 66.3° | 57.0° |
| CC3 | C3 | O3 | HO3 | 57.7° | 60.3° |
| C3 | CC3 | H31 | H32 | 120.0° | 120.1° |
| C3 | CC3 | H31 | H33 | 120.0° | 120.0° |
| C3 | CC3 | H32 | H33 | 120.0° | 120.0° |
| CC3 | C3 | C4 | O4 | 70.8° | 57.0° |
| CC3 | C3 | C4 | C5 | 64.1° | 176.9° |
| CC3 | C3 | C4 | H4 | 174.3° | 63.2° |
| C4 | C3 | O3 | HO3 | 64.5° | 179.6° |
| C4 | C3 | CC3 | H31 | 56.2° | 59.7° |
| C4 | C3 | CC3 | H32 | 176.1° | 60.4° |
| C4 | C3 | CC3 | H33 | 63.9° | 179.6° |
| C3 | C4 | O4 | C5 | 126.9° | 119.6° |
| C3 | C4 | O4 | H4 | 114.4° | 120.2° |
| C3 | C4 | C5 | H4 | 110.3° | 120.0° |
| C3 | C4 | O4 | CO4 | 104.5° | 150.1° |
| C3 | C4 | C5 | O5 | 61.2° | 57.6° |
| C3 | C4 | C5 | C6 | 177.3° | 62.4° |
| C3 | C4 | C5 | H5 | 60.0° | 177.6° |
| H31 | CC3 | H32 | H33 | 120.0° | 119.9° |
| O4 | C4 | C5 | H4 | 119.1° | 120.2° |
| C4 | O4 | CO4 | CME | 141.8° | 180.0° |
| C4 | O4 | CO4 | OC4 | 38.4° | 0.1° |
| O4 | C4 | C5 | O5 | 168.2° | 62.3° |
| O4 | C4 | C5 | C6 | 46.7° | 177.7° |
| O4 | C4 | C5 | H5 | 70.6° | 57.7° |
| C5 | C4 | O4 | CO4 | 128.6° | 90.3° |
| C4 | C5 | O5 | C6 | 117.9° | 119.9° |
| C4 | C5 | O5 | H5 | 120.2° | 119.9° |
| C4 | C5 | C6 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | H61 | 180.0° | 50.7° |
| C4 | C5 | C6 | H62 | 60.0° | 170.7° |
| C4 | C5 | C6 | H63 | 60.0° | 69.4° |
| H4 | C4 | O4 | CO4 | 10.0° | 29.9° |
| H4 | C4 | C5 | O5 | 49.1° | 177.6° |
| H4 | C4 | C5 | C6 | 72.4° | 57.6° |
| H4 | C4 | C5 | H5 | 170.2° | 62.5° |
| O4 | CO4 | CME | OC4 | 179.8° | 180.0° |
| O4 | CO4 | CME | H41 | 179.8° | 0.1° |
| O4 | CO4 | CME | H42 | 60.2° | 120.1° |
| O4 | CO4 | CME | H43 | 59.8° | 120.0° |
| CO4 | CME | H41 | H42 | 120.0° | 120.1° |
| CO4 | CME | H41 | H43 | 120.0° | 119.9° |
| CO4 | CME | H42 | H43 | 120.0° | 119.9° |
| H41 | CME | H42 | H43 | 120.0° | 120.0° |
| H41 | CME | CO4 | OC4 | 0.0° | 179.9° |
| H42 | CME | CO4 | OC4 | 120.0° | 60.0° |
| H43 | CME | CO4 | OC4 | 120.0° | 60.0° |
| O5 | C5 | C6 | H5 | 122.5° | 120.1° |
| O5 | C5 | C6 | H61 | 59.5° | 170.6° |
| O5 | C5 | C6 | H62 | 60.5° | 69.4° |
| O5 | C5 | C6 | H63 | 179.5° | 50.6° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 119.9° |
| H5 | C5 | C6 | H61 | 63.0° | 69.3° |
| H5 | C5 | C6 | H62 | 177.0° | 50.7° |
| H5 | C5 | C6 | H63 | 57.0° | 170.7° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
