CER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| O1 | C4 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.31Å | 1.33Å | |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | doub | 1.31Å | 1.34Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 118.7° | 120.0° |
| N1 | C1 | O2 | 121.7° | 120.0° |
| C1 | N1 | HN11 | 121.7° | 120.0° |
| C1 | N1 | HN12 | 118.7° | 120.0° |
| C2 | C1 | O2 | 119.6° | 120.0° |
| C1 | C2 | C3 | 105.7° | 109.5° |
| C1 | C2 | H21 | 113.6° | 109.5° |
| C1 | C2 | H22 | 113.6° | 109.5° |
| HN11 | N1 | HN12 | 119.6° | 120.0° |
| O1 | C4 | C3 | 119.8° | 119.9° |
| O1 | C4 | C5 | 117.2° | 120.0° |
| C3 | C2 | H21 | 113.6° | 109.5° |
| C3 | C2 | H22 | 113.6° | 109.5° |
| C2 | C3 | O3 | 108.2° | 109.4° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C2 | C3 | H31 | 109.2° | 109.4° |
| H21 | C2 | H22 | 96.9° | 109.4° |
| O3 | C3 | C4 | 110.3° | 109.5° |
| O3 | C3 | H31 | 110.5° | 109.5° |
| C3 | O3 | HO3 | 108.2° | 106.8° |
| C4 | C3 | H31 | 107.0° | 109.4° |
| C3 | C4 | C5 | 123.0° | 120.0° |
| C4 | C5 | C6 | 107.9° | 109.5° |
| C4 | C5 | H51 | 112.8° | 109.5° |
| C4 | C5 | H52 | 112.8° | 109.4° |
| C6 | C5 | H51 | 112.8° | 109.5° |
| C6 | C5 | H52 | 112.8° | 109.4° |
| C5 | C6 | C7 | 107.2° | 109.5° |
| C5 | C6 | H61 | 113.0° | 109.5° |
| C5 | C6 | H62 | 113.0° | 109.4° |
| H51 | C5 | H52 | 97.6° | 109.5° |
| C7 | C6 | H61 | 113.1° | 109.5° |
| C7 | C6 | H62 | 113.1° | 109.5° |
| C6 | C7 | C8 | 122.5° | 120.0° |
| C6 | C7 | H71 | 125.6° | 120.0° |
| H61 | C6 | H62 | 97.4° | 109.5° |
| C8 | C7 | H71 | 111.9° | 120.0° |
| C7 | C8 | C9 | 115.0° | 120.0° |
| C7 | C8 | H81 | 116.1° | 120.0° |
| C9 | C8 | H81 | 128.9° | 120.0° |
| C8 | C9 | C10 | 106.8° | 109.5° |
| C8 | C9 | H91 | 113.2° | 109.5° |
| C8 | C9 | H92 | 113.2° | 109.5° |
| C10 | C9 | H91 | 113.2° | 109.5° |
| C10 | C9 | H92 | 113.2° | 109.4° |
| C9 | C10 | C11 | 117.9° | 120.1° |
| C9 | C10 | H101 | 127.5° | 119.9° |
| H91 | C9 | H92 | 97.2° | 109.4° |
| C11 | C10 | H101 | 114.5° | 120.0° |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C10 | C11 | H111 | 114.4° | 120.0° |
| C12 | C11 | H111 | 127.2° | 120.0° |
| C11 | C12 | H121 | 118.4° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.4° |
| C11 | C12 | H123 | 109.0° | 109.5° |
| H121 | C12 | H122 | 109.0° | 109.4° |
| H121 | C12 | H123 | 109.0° | 109.5° |
| H122 | C12 | H123 | 101.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | O2 | 179.8° | 180.0° |
| C1 | N1 | HN11 | HN12 | 179.9° | 180.0° |
| N1 | C1 | C2 | C3 | 25.9° | 180.0° |
| N1 | C1 | C2 | H21 | 99.4° | 60.0° |
| N1 | C1 | C2 | H22 | 151.1° | 59.9° |
| C2 | C1 | N1 | HN11 | 0.2° | 180.0° |
| C2 | C1 | N1 | HN12 | 179.9° | 0.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 119.5° | 120.0° |
| C1 | C2 | C3 | O3 | 73.4° | 60.0° |
| C1 | C2 | C3 | C4 | 165.1° | 180.0° |
| C1 | C2 | C3 | H31 | 46.9° | 60.0° |
| O2 | C1 | N1 | HN11 | 179.9° | 0.1° |
| O2 | C1 | N1 | HN12 | 0.2° | 180.0° |
| O2 | C1 | C2 | C3 | 153.8° | 0.0° |
| O2 | C1 | C2 | H21 | 80.9° | 120.0° |
| O2 | C1 | C2 | H22 | 28.6° | 120.0° |
| O1 | C4 | C3 | C2 | 124.6° | 90.0° |
| O1 | C4 | C3 | O3 | 115.1° | 30.1° |
| O1 | C4 | C3 | C5 | 177.4° | 179.9° |
| O1 | C4 | C3 | H31 | 5.1° | 150.1° |
| O1 | C4 | C5 | C6 | 21.4° | 0.2° |
| O1 | C4 | C5 | H51 | 103.9° | 120.0° |
| O1 | C4 | C5 | H52 | 146.6° | 120.1° |
| C3 | C2 | H21 | H22 | 119.5° | 120.0° |
| C2 | C3 | O3 | C4 | 122.3° | 120.1° |
| C2 | C3 | O3 | H31 | 119.5° | 120.0° |
| C2 | C3 | C4 | H31 | 119.4° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 58.0° | 89.9° |
| H21 | C2 | C3 | O3 | 161.3° | 60.0° |
| H21 | C2 | C3 | C4 | 39.8° | 60.0° |
| H21 | C2 | C3 | H31 | 78.3° | 180.0° |
| H22 | C2 | C3 | O3 | 51.8° | 180.0° |
| H22 | C2 | C3 | C4 | 69.7° | 60.0° |
| H22 | C2 | C3 | H31 | 172.2° | 60.0° |
| O3 | C3 | C4 | H31 | 120.3° | 120.0° |
| O3 | C3 | C4 | C5 | 62.2° | 150.1° |
| C4 | C3 | O3 | HO3 | 57.6° | 60.0° |
| C3 | C4 | C5 | C6 | 156.1° | 180.0° |
| C3 | C4 | C5 | H51 | 78.6° | 59.9° |
| C3 | C4 | C5 | H52 | 30.8° | 60.1° |
| H31 | C3 | O3 | HO3 | 60.5° | 180.0° |
| H31 | C3 | C4 | C5 | 177.5° | 30.1° |
| C4 | C5 | C6 | H51 | 125.3° | 120.1° |
| C4 | C5 | C6 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 118.7° | 120.0° |
| C4 | C5 | C6 | C7 | 104.1° | 180.0° |
| C4 | C5 | C6 | H61 | 130.6° | 59.9° |
| C4 | C5 | C6 | H62 | 21.2° | 60.1° |
| C6 | C5 | H51 | H52 | 118.7° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.1° |
| C5 | C6 | C7 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 119.0° | 120.0° |
| C5 | C6 | C7 | C8 | 119.4° | 119.9° |
| C5 | C6 | C7 | H71 | 60.5° | 60.0° |
| H51 | C5 | C6 | C7 | 21.2° | 60.0° |
| H51 | C5 | C6 | H61 | 104.1° | 180.0° |
| H51 | C5 | C6 | H62 | 146.4° | 60.0° |
| H52 | C5 | C6 | C7 | 130.6° | 60.0° |
| H52 | C5 | C6 | H61 | 5.3° | 60.0° |
| H52 | C5 | C6 | H62 | 104.1° | 180.0° |
| C7 | C6 | H61 | H62 | 119.0° | 120.0° |
| C6 | C7 | C8 | H71 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C6 | C7 | C8 | H81 | 0.3° | 0.1° |
| H61 | C6 | C7 | C8 | 5.8° | 120.0° |
| H61 | C6 | C7 | H71 | 174.2° | 60.0° |
| H62 | C6 | C7 | C8 | 115.3° | 0.0° |
| H62 | C6 | C7 | H71 | 64.7° | 180.0° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 71.6° | 120.1° |
| C7 | C8 | C9 | H91 | 53.7° | 0.0° |
| C7 | C8 | C9 | H92 | 163.1° | 119.9° |
| H71 | C7 | C8 | C9 | 0.3° | 0.1° |
| H71 | C7 | C8 | H81 | 179.7° | NaN° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 119.1° | 120.0° |
| C8 | C9 | C10 | C11 | 136.9° | 120.1° |
| C8 | C9 | C10 | H101 | 43.1° | 60.0° |
| H81 | C8 | C9 | C10 | 108.4° | 60.0° |
| H81 | C8 | C9 | H91 | 126.3° | 180.0° |
| H81 | C8 | C9 | H92 | 16.9° | 60.0° |
| C10 | C9 | H91 | H92 | 119.1° | 119.9° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 178.9° | 180.0° |
| C9 | C10 | C11 | H111 | 1.1° | 0.0° |
| H91 | C9 | C10 | C11 | 11.6° | 119.9° |
| H91 | C9 | C10 | H101 | 168.4° | 60.0° |
| H92 | C9 | C10 | C11 | 97.8° | 0.0° |
| H92 | C9 | C10 | H101 | 82.2° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C10 | C11 | C12 | H122 | 54.7° | 60.0° |
| C10 | C11 | C12 | H123 | 54.7° | 59.9° |
| H101 | C10 | C11 | C12 | 1.1° | 0.1° |
| H101 | C10 | C11 | H111 | 178.9° | 179.9° |
| C11 | C12 | H121 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H123 | 125.3° | 120.1° |
| C11 | C12 | H122 | H123 | 114.7° | 120.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H111 | C11 | C12 | H122 | 125.3° | 120.0° |
| H111 | C11 | C12 | H123 | 125.3° | 120.1° |
| H121 | C12 | H122 | H123 | 114.8° | 120.0° |
