CR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.40Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C1 | O5 | sing | 1.42Å | 1.45Å | |
| C1 | N2 | sing | 1.46Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | H1N2 | sing | 0.97Å | 1.02Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | O8 | sing | 1.35Å | 1.39Å | |
| C8 | O8 | sing | 1.45Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 110.5° | 109.6° |
| O2 | C2 | C3 | 110.9° | 109.6° |
| O2 | C2 | H2 | 107.7° | 109.5° |
| C2 | O2 | HO2 | 110.5° | 106.8° |
| C1 | C2 | C3 | 109.1° | 109.0° |
| C1 | C2 | H2 | 109.5° | 109.6° |
| C2 | C1 | O5 | 116.0° | 109.8° |
| C2 | C1 | N2 | 104.4° | 109.5° |
| C2 | C1 | H1 | 107.5° | 109.4° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C2 | C3 | C4 | 111.7° | 108.7° |
| C2 | C3 | O3 | 110.5° | 109.7° |
| C2 | C3 | H3 | 106.8° | 109.6° |
| C5 | C4 | C3 | 109.3° | 109.0° |
| C5 | C4 | O4 | 110.3° | 109.6° |
| C5 | C4 | H4 | 109.9° | 109.5° |
| C4 | C5 | C6 | 111.5° | 109.4° |
| C4 | C5 | O5 | 109.0° | 109.8° |
| C4 | C5 | H5 | 107.8° | 109.4° |
| C3 | C4 | O4 | 111.8° | 109.7° |
| C3 | C4 | H4 | 108.2° | 109.6° |
| C4 | C3 | O3 | 107.9° | 109.6° |
| C4 | C3 | H3 | 109.3° | 109.6° |
| O4 | C4 | H4 | 107.2° | 109.5° |
| C4 | O4 | HO4 | 110.3° | 106.8° |
| C6 | C5 | O5 | 107.5° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.4° |
| C5 | C6 | O6 | 109.6° | 109.5° |
| C5 | C6 | H61 | 112.2° | 109.5° |
| C5 | C6 | H62 | 112.2° | 109.4° |
| O5 | C5 | H5 | 111.9° | 109.4° |
| C5 | O5 | C1 | 115.7° | 107.7° |
| O6 | C6 | H61 | 112.2° | 109.5° |
| O6 | C6 | H62 | 112.2° | 109.5° |
| C6 | O6 | HO6 | 109.6° | 106.8° |
| H61 | C6 | H62 | 98.2° | 109.5° |
| O5 | C1 | N2 | 105.7° | 109.4° |
| O5 | C1 | H1 | 106.2° | 109.3° |
| N2 | C1 | H1 | 117.5° | 109.4° |
| C1 | N2 | C7 | 124.1° | 120.1° |
| C1 | N2 | H1N2 | 122.0° | 120.0° |
| O3 | C3 | H3 | 110.6° | 109.6° |
| C3 | O3 | HO3 | 110.6° | 106.8° |
| C7 | N2 | H1N2 | 113.9° | 120.0° |
| N2 | C7 | O7 | 123.4° | 119.9° |
| N2 | C7 | O8 | 114.6° | 120.1° |
| O7 | C7 | O8 | 120.7° | 120.0° |
| C7 | O8 | C8 | 114.3° | 120.1° |
| O8 | C8 | H81 | 114.3° | 109.5° |
| O8 | C8 | H82 | 110.4° | 109.5° |
| O8 | C8 | H83 | 110.4° | 109.4° |
| H81 | C8 | H82 | 110.5° | 109.5° |
| H81 | C8 | H83 | 110.5° | 109.5° |
| H82 | C8 | H83 | 99.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 122.1° | 119.9° |
| O2 | C2 | C1 | H2 | 118.5° | 120.2° |
| O2 | C2 | C3 | H2 | 118.5° | 120.1° |
| O2 | C2 | C3 | C4 | 171.2° | 173.7° |
| O2 | C2 | C1 | O5 | 167.3° | 178.8° |
| O2 | C2 | C1 | N2 | 76.8° | 58.6° |
| O2 | C2 | C1 | H1 | 48.7° | 61.2° |
| O2 | C2 | C3 | O3 | 68.5° | 66.5° |
| O2 | C2 | C3 | H3 | 51.8° | 53.9° |
| C1 | C2 | C3 | H2 | 119.6° | 119.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
| C1 | C2 | C3 | C4 | 49.3° | 53.8° |
| C2 | C1 | O5 | C5 | 51.5° | 67.5° |
| C2 | C1 | O5 | N2 | 115.2° | 120.2° |
| C2 | C1 | O5 | H1 | 119.3° | 120.0° |
| C2 | C1 | N2 | H1 | 118.9° | 119.9° |
| C1 | C2 | C3 | O3 | 169.5° | 173.6° |
| C1 | C2 | C3 | H3 | 70.1° | 66.0° |
| C2 | C1 | N2 | C7 | 138.5° | 149.8° |
| C2 | C1 | N2 | H1N2 | 41.5° | 30.2° |
| C3 | C2 | O2 | HO2 | 58.9° | 180.0° |
| C2 | C3 | C4 | C5 | 57.8° | 53.7° |
| C2 | C3 | C4 | O3 | 121.7° | 119.9° |
| C2 | C3 | C4 | H3 | 118.0° | 119.8° |
| C2 | C3 | C4 | O4 | 179.7° | 173.7° |
| C2 | C3 | C4 | H4 | 61.8° | 66.1° |
| C3 | C2 | C1 | O5 | 45.2° | 61.3° |
| C3 | C2 | C1 | N2 | 161.1° | 178.6° |
| C3 | C2 | C1 | H1 | 73.5° | 58.7° |
| C2 | C3 | O3 | H3 | 118.0° | 120.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
| H2 | C2 | O2 | HO2 | 60.4° | 59.9° |
| H2 | C2 | C3 | C4 | 70.3° | 66.2° |
| H2 | C2 | C1 | O5 | 74.2° | 58.6° |
| H2 | C2 | C1 | N2 | 41.7° | 61.5° |
| H2 | C2 | C1 | H1 | 167.1° | 178.6° |
| H2 | C2 | C3 | O3 | 49.9° | 53.7° |
| H2 | C2 | C3 | H3 | 170.2° | 174.1° |
| C5 | C4 | C3 | O4 | 122.4° | 120.0° |
| C5 | C4 | C3 | H4 | 119.7° | 119.8° |
| C5 | C4 | O4 | H4 | 119.6° | 120.1° |
| C4 | C5 | C6 | O5 | 119.4° | 120.4° |
| C4 | C5 | C6 | H5 | 119.0° | 119.8° |
| C4 | C5 | O5 | H5 | 119.1° | 120.1° |
| C4 | C5 | C6 | O6 | 51.8° | 179.7° |
| C4 | C5 | C6 | H61 | 177.1° | 59.6° |
| C4 | C5 | C6 | H62 | 73.5° | 60.4° |
| C4 | C5 | O5 | C1 | 56.8° | 67.5° |
| C5 | C4 | C3 | O3 | 179.6° | 173.6° |
| C5 | C4 | C3 | H3 | 60.1° | 66.1° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | O4 | H4 | 118.5° | 120.3° |
| C3 | C4 | C5 | C6 | 178.1° | 178.7° |
| C3 | C4 | C5 | O5 | 59.6° | 61.2° |
| C3 | C4 | C5 | H5 | 62.0° | 58.9° |
| C4 | C3 | O3 | H3 | 119.5° | 120.3° |
| C4 | C3 | O3 | HO3 | 57.5° | 180.0° |
| C3 | C4 | O4 | HO4 | 58.1° | 60.4° |
| O4 | C4 | C5 | C6 | 58.5° | 58.6° |
| O4 | C4 | C5 | O5 | 177.0° | 178.8° |
| O4 | C4 | C5 | H5 | 61.4° | 61.2° |
| O4 | C4 | C3 | O3 | 58.0° | 66.4° |
| O4 | C4 | C3 | H3 | 62.3° | 53.9° |
| H4 | C4 | C5 | C6 | 59.4° | 61.5° |
| H4 | C4 | C5 | O5 | 59.1° | 58.7° |
| H4 | C4 | C5 | H5 | 179.3° | 178.7° |
| H4 | C4 | C3 | O3 | 59.9° | 53.8° |
| H4 | C4 | C3 | H3 | 179.8° | 174.2° |
| H4 | C4 | O4 | HO4 | 60.4° | 59.9° |
| C6 | C5 | O5 | H5 | 119.9° | 119.8° |
| C5 | C6 | O6 | H61 | 125.3° | 120.1° |
| C5 | C6 | O6 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 118.1° | 119.9° |
| C6 | C5 | O5 | C1 | 177.8° | 172.4° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 67.6° | 59.9° |
| O5 | C5 | C6 | H61 | 57.7° | 180.0° |
| O5 | C5 | C6 | H62 | 167.1° | 60.0° |
| C5 | O5 | C1 | N2 | 166.7° | 172.3° |
| C5 | O5 | C1 | H1 | 67.8° | 52.5° |
| H5 | C5 | C6 | O6 | 170.8° | 59.9° |
| H5 | C5 | C6 | H61 | 63.9° | 60.2° |
| H5 | C5 | C6 | H62 | 45.5° | 179.8° |
| H5 | C5 | O5 | C1 | 62.3° | 52.6° |
| O6 | C6 | H61 | H62 | 118.1° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
| O5 | C1 | N2 | H1 | 118.3° | 119.8° |
| O5 | C1 | N2 | C7 | 98.7° | 89.8° |
| O5 | C1 | N2 | H1N2 | 81.3° | 90.2° |
| C1 | N2 | C7 | H1N2 | 180.0° | 180.0° |
| C1 | N2 | C7 | O7 | 0.3° | 0.1° |
| C1 | N2 | C7 | O8 | 166.9° | 180.0° |
| H1 | C1 | N2 | C7 | 19.6° | 30.0° |
| H1 | C1 | N2 | H1N2 | 160.4° | 150.1° |
| H3 | C3 | O3 | HO3 | 62.0° | 59.7° |
| N2 | C7 | O7 | O8 | 165.8° | 179.9° |
| N2 | C7 | O8 | C8 | 157.6° | 179.9° |
| H1N2 | N2 | C7 | O7 | 179.7° | 179.9° |
| H1N2 | N2 | C7 | O8 | 13.1° | 0.1° |
| O7 | C7 | O8 | C8 | 35.5° | 0.1° |
| C7 | O8 | C8 | H81 | 180.0° | 180.0° |
| C7 | O8 | C8 | H82 | 54.7° | 59.9° |
| C7 | O8 | C8 | H83 | 54.7° | 60.0° |
| O8 | C8 | H81 | H82 | 125.3° | 120.1° |
| O8 | C8 | H81 | H83 | 125.2° | 120.0° |
| O8 | C8 | H82 | H83 | 116.2° | 119.9° |
| H81 | C8 | H82 | H83 | 116.3° | 120.0° |
