MRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N4 | sing | 1.35Å | 1.34Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N4 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H5A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | O5 | 106.5° | 109.5° |
| C6 | C5 | C4 | 115.9° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H5A | 109.5° | 109.5° |
| C1 | O5 | C5 | 115.1° | 114.1° |
| O5 | C1 | C2 | 109.8° | 109.4° |
| O5 | C1 | O1 | 116.8° | 109.5° |
| O5 | C1 | H1 | 107.9° | 109.5° |
| O5 | C5 | C4 | 109.7° | 109.4° |
| O5 | C5 | H5 | 109.1° | 109.4° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.2° |
| C2 | C1 | O1 | 107.2° | 109.5° |
| C2 | C1 | H1 | 107.0° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C5 | C4 | N4 | 114.1° | 109.5° |
| C5 | C4 | C3 | 113.4° | 109.2° |
| C4 | C5 | H5 | 107.7° | 109.5° |
| C5 | C4 | H4 | 105.5° | 109.5° |
| C8 | C7 | O7 | 121.2° | 120.0° |
| C8 | C7 | N4 | 117.7° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C8 | H10 | 109.4° | 109.4° |
| O7 | C7 | N4 | 121.0° | 120.0° |
| C7 | N4 | C4 | 126.6° | 120.0° |
| C7 | N4 | H7 | 116.7° | 120.0° |
| O2 | C2 | C3 | 110.9° | 109.5° |
| O2 | C2 | H2 | 109.2° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 112.5° | 109.1° |
| C2 | C3 | O3 | 110.6° | 109.5° |
| C2 | C3 | H3 | 107.2° | 109.6° |
| C3 | C2 | H2 | 107.9° | 109.6° |
| N4 | C4 | C3 | 111.1° | 109.5° |
| N4 | C4 | H4 | 106.3° | 109.5° |
| C4 | N4 | H7 | 116.7° | 120.0° |
| C4 | C3 | O3 | 110.7° | 109.6° |
| C3 | C4 | H4 | 105.6° | 109.6° |
| C4 | C3 | H3 | 107.2° | 109.5° |
| O3 | C3 | H3 | 108.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O1 | C1 | H1 | 107.8° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H61 | C6 | H5A | 109.5° | 109.5° |
| H62 | C6 | H5A | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | O5 | C1 | 175.5° | 178.9° |
| C6 | C5 | O5 | C4 | 126.1° | 120.0° |
| C6 | C5 | O5 | H5 | 116.2° | 120.0° |
| C6 | C5 | C4 | H5 | 120.9° | 120.1° |
| C6 | C5 | C4 | N4 | 62.8° | 62.5° |
| C6 | C5 | C4 | C3 | 168.6° | 177.6° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H5A | 120.0° | 120.0° |
| C5 | C6 | H62 | H5A | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 53.5° | 57.6° |
| O5 | C1 | C2 | O1 | 127.8° | 120.0° |
| O5 | C1 | C2 | H1 | 116.9° | 120.0° |
| C1 | O5 | C5 | C4 | 58.5° | 61.1° |
| O5 | C1 | C2 | O2 | 67.3° | 62.3° |
| O5 | C1 | C2 | C3 | 55.7° | 57.6° |
| O5 | C1 | O1 | H1 | 121.6° | 120.0° |
| C1 | O5 | C5 | H5 | 59.3° | 58.8° |
| O5 | C1 | C2 | H2 | 173.6° | 177.6° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C5 | O5 | C1 | C2 | 63.4° | 61.1° |
| O5 | C5 | C4 | H5 | 118.6° | 119.9° |
| O5 | C5 | C4 | N4 | 176.6° | 177.5° |
| O5 | C5 | C4 | C3 | 48.1° | 57.6° |
| C5 | O5 | C1 | O1 | 58.9° | 58.9° |
| C5 | O5 | C1 | H1 | 179.6° | 178.9° |
| O5 | C5 | C6 | H61 | 180.0° | 60.0° |
| O5 | C5 | C6 | H62 | 60.0° | 180.0° |
| O5 | C5 | C6 | H5A | 60.0° | 60.1° |
| O5 | C5 | C4 | H4 | 67.0° | 62.4° |
| C1 | C2 | O2 | C3 | 122.8° | 119.7° |
| C1 | C2 | O2 | H2 | 118.4° | 120.1° |
| C1 | C2 | C3 | H2 | 118.0° | 119.9° |
| C1 | C2 | C3 | C4 | 48.3° | 57.0° |
| C1 | C2 | C3 | O3 | 172.6° | 176.9° |
| C2 | C1 | O1 | H1 | 114.8° | 120.0° |
| C1 | C2 | C3 | H3 | 69.3° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C2 | C1 | O1 | HO1 | 56.4° | 180.0° |
| C5 | C4 | N4 | C7 | 22.0° | 85.0° |
| C5 | C4 | C3 | C2 | 45.0° | 57.0° |
| C5 | C4 | N4 | C3 | 129.7° | 119.7° |
| C5 | C4 | N4 | H4 | 115.9° | 120.1° |
| C5 | C4 | C3 | H4 | 115.0° | 119.9° |
| C5 | C4 | C3 | O3 | 169.3° | 176.9° |
| C4 | C5 | C6 | H61 | 57.7° | 180.0° |
| C4 | C5 | C6 | H62 | 62.2° | 60.0° |
| C4 | C5 | C6 | H5A | 177.8° | 59.9° |
| C5 | C4 | N4 | H7 | 158.0° | 95.0° |
| C5 | C4 | C3 | H3 | 72.5° | 63.0° |
| C8 | C7 | O7 | N4 | 175.0° | 180.0° |
| C8 | C7 | N4 | C4 | 68.3° | 180.0° |
| C8 | C7 | N4 | H7 | 111.7° | 0.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| O7 | C7 | N4 | C4 | 116.5° | 0.0° |
| O7 | C7 | N4 | H7 | 63.5° | 180.0° |
| O7 | C7 | C8 | H8 | 0.0° | 120.0° |
| O7 | C7 | C8 | H9 | 120.0° | 0.1° |
| O7 | C7 | C8 | H10 | 120.0° | 120.0° |
| C7 | N4 | C4 | H7 | 180.0° | 180.0° |
| C7 | N4 | C4 | C3 | 107.7° | 155.3° |
| C7 | N4 | C4 | H4 | 137.9° | 35.1° |
| N4 | C7 | C8 | H8 | 175.2° | 60.0° |
| N4 | C7 | C8 | H9 | 64.8° | 180.0° |
| N4 | C7 | C8 | H10 | 55.2° | 60.0° |
| O2 | C2 | C3 | H2 | 119.6° | 120.2° |
| O2 | C2 | C3 | C4 | 74.1° | 63.0° |
| O2 | C2 | C3 | O3 | 50.2° | 57.0° |
| O2 | C2 | C1 | O1 | 164.9° | 177.7° |
| O2 | C2 | C1 | H1 | 49.6° | 57.7° |
| O2 | C2 | C3 | H3 | 168.3° | 177.1° |
| C2 | C3 | C4 | N4 | 175.1° | 176.9° |
| C2 | C3 | C4 | O3 | 124.3° | 119.9° |
| C2 | C3 | C4 | H3 | 117.6° | 119.9° |
| C2 | C3 | O3 | H3 | 117.3° | 120.2° |
| C3 | C2 | C1 | O1 | 72.1° | 62.4° |
| C3 | C2 | C1 | H1 | 172.5° | 177.5° |
| C2 | C3 | C4 | H4 | 70.0° | 63.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C3 | C2 | O2 | HO2 | 57.2° | 179.6° |
| N4 | C4 | C3 | H4 | 114.9° | 120.1° |
| N4 | C4 | C3 | O3 | 60.6° | 63.2° |
| N4 | C4 | C5 | H5 | 58.1° | 57.6° |
| N4 | C4 | C3 | H3 | 57.6° | 56.9° |
| C4 | C3 | O3 | H3 | 117.4° | 120.2° |
| C3 | C4 | C5 | H5 | 70.5° | 62.4° |
| C3 | C4 | N4 | H7 | 72.3° | 24.7° |
| C4 | C3 | O3 | HO3 | 54.7° | 180.0° |
| C4 | C3 | C2 | H2 | 166.3° | 176.9° |
| O3 | C3 | C4 | H4 | 54.3° | 56.9° |
| O3 | C3 | C2 | H2 | 69.4° | 63.2° |
| O1 | C1 | C2 | H2 | 45.8° | 57.6° |
| H1 | C1 | C2 | H2 | 69.6° | 62.5° |
| H1 | C1 | O1 | HO1 | 58.4° | 60.0° |
| H5 | C5 | C6 | H61 | 63.0° | 60.0° |
| H5 | C5 | C6 | H62 | 177.0° | 60.0° |
| H5 | C5 | C6 | H5A | 57.0° | 180.0° |
| H5 | C5 | C4 | H4 | 174.4° | 177.7° |
| H61 | C6 | H62 | H5A | 120.0° | 120.0° |
| H4 | C4 | N4 | H7 | 42.1° | 144.8° |
| H4 | C4 | C3 | H3 | 172.5° | 177.1° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H3 | C3 | O3 | HO3 | 62.7° | 59.8° |
| H3 | C3 | C2 | H2 | 48.7° | 57.0° |
| H2 | C2 | O2 | HO2 | 61.6° | 60.1° |
