CEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.23Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C9 | sing | 1.53Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | N4 | sing | 1.46Å | 1.43Å | |
| C3 | C12 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| N4 | C5 | sing | 1.36Å | 1.48Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | doub | 1.35Å | 1.30Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.40Å | 1.46Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O11 | doub | 1.21Å | 1.42Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C12 | O13 | doub | 1.21Å | 1.27Å | |
| C12 | O14 | sing | 1.34Å | 1.22Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 115.2° | 106.9° |
| O1 | C2 | C3 | 115.2° | 109.5° |
| O1 | C2 | C9 | 122.8° | 109.5° |
| O1 | C2 | H2 | 103.1° | 109.5° |
| C3 | C2 | C9 | 121.5° | 109.4° |
| C3 | C2 | H2 | 111.9° | 109.5° |
| C2 | C3 | N4 | 112.5° | 109.5° |
| C2 | C3 | C12 | 108.3° | 109.5° |
| C2 | C3 | H3 | 113.7° | 109.5° |
| C9 | C2 | H2 | 62.6° | 109.4° |
| C2 | C9 | C10 | 113.6° | 109.5° |
| C2 | C9 | H91 | 110.7° | 109.5° |
| C2 | C9 | H92 | 110.7° | 109.5° |
| N4 | C3 | C12 | 121.2° | 109.5° |
| N4 | C3 | H3 | 97.6° | 109.5° |
| C3 | N4 | C5 | 104.5° | 120.0° |
| C3 | N4 | HN4 | 114.1° | 120.0° |
| C12 | C3 | H3 | 102.8° | 109.4° |
| C3 | C12 | O13 | 109.6° | 120.0° |
| C3 | C12 | O14 | 125.9° | 120.0° |
| C5 | N4 | HN4 | 114.1° | 120.0° |
| N4 | C5 | C6 | 126.2° | 120.0° |
| N4 | C5 | H5 | 124.0° | 119.9° |
| C6 | C5 | H5 | 109.8° | 120.0° |
| C5 | C6 | C7 | 126.6° | 120.0° |
| C5 | C6 | H6 | 110.1° | 120.0° |
| C7 | C6 | H6 | 123.3° | 120.0° |
| C6 | C7 | O8 | 118.7° | 120.0° |
| C6 | C7 | H7 | 129.3° | 120.0° |
| O8 | C7 | H7 | 111.9° | 120.0° |
| C10 | C9 | H91 | 110.7° | 109.4° |
| C10 | C9 | H92 | 110.7° | 109.5° |
| C9 | C10 | O11 | 113.2° | 120.1° |
| C9 | C10 | H10 | 126.0° | 120.0° |
| H91 | C9 | H92 | 99.5° | 109.5° |
| O11 | C10 | H10 | 120.8° | 119.9° |
| O13 | C12 | O14 | 124.2° | 120.0° |
| C12 | O14 | HO14 | 125.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C9 | 172.3° | 120.0° |
| O1 | C2 | C3 | H2 | 117.3° | 120.1° |
| O1 | C2 | C9 | H2 | 88.2° | 120.0° |
| O1 | C2 | C3 | N4 | 178.5° | 60.0° |
| O1 | C2 | C3 | C12 | 41.8° | 60.1° |
| O1 | C2 | C3 | H3 | 71.8° | 180.0° |
| O1 | C2 | C9 | C10 | 87.8° | 60.0° |
| O1 | C2 | C9 | H91 | 37.5° | 59.9° |
| O1 | C2 | C9 | H92 | 146.9° | 180.0° |
| HO1 | O1 | C2 | C3 | 180.0° | 59.9° |
| HO1 | O1 | C2 | C9 | 7.8° | 60.0° |
| HO1 | O1 | C2 | H2 | 57.8° | 180.0° |
| C3 | C2 | C9 | H2 | 100.1° | 120.0° |
| C2 | C3 | N4 | C12 | 130.4° | 120.0° |
| C2 | C3 | N4 | H3 | 119.6° | 120.0° |
| C2 | C3 | C12 | H3 | 120.6° | 120.0° |
| C2 | C3 | N4 | C5 | 95.6° | 150.0° |
| C2 | C3 | N4 | HN4 | 139.1° | 30.0° |
| C3 | C2 | C9 | C10 | 100.5° | 180.0° |
| C3 | C2 | C9 | H91 | 134.2° | 60.0° |
| C3 | C2 | C9 | H92 | 24.8° | 60.0° |
| C2 | C3 | C12 | O13 | 39.6° | 89.9° |
| C2 | C3 | C12 | O14 | 134.7° | 90.0° |
| C9 | C2 | C3 | N4 | 6.2° | 60.0° |
| C9 | C2 | C3 | C12 | 130.5° | 179.9° |
| C9 | C2 | C3 | H3 | 115.9° | 60.0° |
| C2 | C9 | C10 | H91 | 125.3° | 120.0° |
| C2 | C9 | C10 | H92 | 125.3° | 120.0° |
| C2 | C9 | H91 | H92 | 116.6° | 120.1° |
| C2 | C9 | C10 | O11 | 30.8° | 120.0° |
| C2 | C9 | C10 | H10 | 149.1° | 60.0° |
| H2 | C2 | C3 | N4 | 64.2° | 180.0° |
| H2 | C2 | C3 | C12 | 159.1° | 60.0° |
| H2 | C2 | C3 | H3 | 45.5° | 60.0° |
| H2 | C2 | C9 | C10 | 0.4° | 60.1° |
| H2 | C2 | C9 | H91 | 125.7° | 180.0° |
| H2 | C2 | C9 | H92 | 124.9° | 60.0° |
| N4 | C3 | C12 | H3 | 107.2° | 120.0° |
| C3 | N4 | C5 | HN4 | 125.3° | 180.0° |
| C3 | N4 | C5 | C6 | 166.3° | 179.9° |
| C3 | N4 | C5 | H5 | 13.8° | 0.0° |
| N4 | C3 | C12 | O13 | 171.7° | 150.0° |
| N4 | C3 | C12 | O14 | 2.6° | 30.1° |
| C12 | C3 | N4 | C5 | 134.0° | 90.0° |
| C12 | C3 | N4 | HN4 | 8.7° | 90.0° |
| C3 | C12 | O13 | O14 | 174.4° | 179.9° |
| C3 | C12 | O14 | HO14 | 180.0° | 180.0° |
| H3 | C3 | N4 | C5 | 24.0° | 30.0° |
| H3 | C3 | N4 | HN4 | 101.3° | 150.0° |
| H3 | C3 | C12 | O13 | 81.1° | 30.0° |
| H3 | C3 | C12 | O14 | 104.7° | 150.1° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | C7 | 4.4° | 0.1° |
| N4 | C5 | C6 | H6 | 175.7° | 180.0° |
| HN4 | N4 | C5 | C6 | 41.0° | 0.1° |
| HN4 | N4 | C5 | H5 | 139.1° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 179.9° |
| C5 | C6 | C7 | O8 | 173.9° | 179.9° |
| C5 | C6 | C7 | H7 | 6.2° | 0.1° |
| H5 | C5 | C6 | C7 | 175.6° | 180.0° |
| H5 | C5 | C6 | H6 | 4.3° | 0.1° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | O8 | 6.2° | 0.0° |
| H6 | C6 | C7 | H7 | 173.8° | 180.0° |
| C10 | C9 | H91 | H92 | 116.5° | 120.0° |
| C9 | C10 | O11 | H10 | 180.0° | 179.9° |
| H91 | C9 | C10 | O11 | 156.1° | 0.1° |
| H91 | C9 | C10 | H10 | 23.9° | 180.0° |
| H92 | C9 | C10 | O11 | 94.5° | 119.9° |
| H92 | C9 | C10 | H10 | 85.5° | 60.0° |
| O13 | C12 | O14 | HO14 | 6.5° | 0.0° |
