MCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C6A | O6B | sing | 1.45Å | 1.53Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.46Å | |
| O6A | C6 | doub | 1.21Å | 1.24Å | |
| O6B | C6 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.47Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| O4 | C4A | sing | 1.43Å | 1.44Å | |
| C4A | H1A | sing | 1.09Å | 1.10Å | |
| C4A | H2A | sing | 1.09Å | 1.10Å | |
| C4A | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | 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 | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6A | H12 | sing | 1.09Å | 1.10Å | |
| C6A | H13 | sing | 1.09Å | 1.10Å | |
| C6A | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 106.2° | 109.5° |
| O1 | C1 | C2 | 108.8° | 109.5° |
| O1 | C1 | H1 | 111.3° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C6A | O6B | C6 | 114.0° | 117.0° |
| O6B | C6A | H12 | 109.5° | 109.5° |
| O6B | C6A | H13 | 109.4° | 109.5° |
| O6B | C6A | H14 | 109.5° | 109.4° |
| C1 | O5 | C5 | 115.1° | 114.1° |
| O5 | C1 | C2 | 109.2° | 109.4° |
| O5 | C1 | H1 | 111.1° | 109.6° |
| O5 | C5 | C6 | 106.3° | 109.5° |
| O5 | C5 | C4 | 110.0° | 109.4° |
| O5 | C5 | H5 | 109.8° | 109.5° |
| O6A | C6 | O6B | 123.8° | 120.0° |
| O6A | C6 | C5 | 118.9° | 120.0° |
| O6B | C6 | C5 | 117.2° | 120.0° |
| C1 | C2 | O2 | 108.8° | 109.5° |
| C1 | C2 | C3 | 109.2° | 109.1° |
| C1 | C2 | H2 | 109.4° | 109.6° |
| C2 | C1 | H1 | 110.1° | 109.5° |
| C6 | C5 | C4 | 113.5° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C4 | C3 | 109.2° | 109.2° |
| C5 | C4 | O4 | 113.8° | 109.5° |
| C5 | C4 | H4 | 106.5° | 109.6° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| O2 | C2 | C3 | 109.6° | 109.5° |
| O2 | C2 | H2 | 110.6° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 108.8° | 109.0° |
| C2 | C3 | O3 | 109.5° | 109.6° |
| C2 | C3 | H3 | 108.9° | 109.6° |
| C3 | C2 | H2 | 109.2° | 109.6° |
| C3 | C4 | O4 | 112.7° | 109.5° |
| C4 | C3 | O3 | 110.4° | 109.5° |
| C3 | C4 | H4 | 106.7° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | O4 | C4A | 118.2° | 114.0° |
| O4 | C4 | H4 | 107.4° | 109.5° |
| O3 | C3 | H3 | 110.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O4 | C4A | H1A | 109.5° | 109.5° |
| O4 | C4A | H2A | 109.5° | 109.5° |
| O4 | C4A | H3A | 109.5° | 109.5° |
| H1A | C4A | H2A | 109.5° | 109.5° |
| H1A | C4A | H3A | 109.4° | 109.5° |
| H2A | C4A | H3A | 109.5° | 109.4° |
| H12 | C6A | H13 | 109.4° | 109.5° |
| H12 | C6A | H14 | 109.5° | 109.5° |
| H13 | C6A | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C2 | 117.2° | 119.9° |
| O1 | C1 | O5 | H1 | 121.2° | 120.0° |
| O1 | C1 | O5 | C5 | 176.1° | 178.8° |
| O1 | C1 | C2 | H1 | 122.2° | 120.0° |
| O1 | C1 | C2 | O2 | 64.9° | 62.5° |
| O1 | C1 | C2 | C3 | 175.5° | 177.6° |
| O1 | C1 | C2 | H2 | 56.0° | 57.7° |
| C6A | O6B | C6 | O6A | 1.6° | 0.0° |
| C6A | O6B | C6 | C5 | 178.6° | 180.0° |
| O6B | C6A | H12 | H13 | 120.0° | 120.0° |
| O6B | C6A | H12 | H14 | 120.0° | 119.9° |
| O6B | C6A | H13 | H14 | 120.0° | 120.0° |
| O5 | C1 | C2 | H1 | 122.3° | 120.1° |
| C1 | O5 | C5 | C6 | 179.2° | 178.8° |
| C1 | O5 | C5 | C4 | 56.0° | 61.2° |
| O5 | C1 | C2 | O2 | 179.6° | 177.5° |
| O5 | C1 | C2 | C3 | 60.0° | 57.7° |
| O5 | C1 | C2 | H2 | 59.5° | 62.3° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C1 | O5 | C5 | H5 | 63.3° | 58.8° |
| O5 | C5 | C6 | O6A | 90.4° | 6.6° |
| O5 | C5 | C6 | O6B | 86.7° | 173.4° |
| C5 | O5 | C1 | C2 | 58.9° | 61.2° |
| O5 | C5 | C6 | C4 | 121.0° | 119.9° |
| O5 | C5 | C6 | H5 | 118.2° | 120.0° |
| O5 | C5 | C4 | H5 | 120.1° | 120.0° |
| O5 | C5 | C4 | C3 | 53.9° | 57.6° |
| O5 | C5 | C4 | O4 | 179.2° | 177.5° |
| O5 | C5 | C4 | H4 | 61.0° | 62.4° |
| C5 | O5 | C1 | H1 | 62.7° | 58.8° |
| O6A | C6 | O6B | C5 | 177.0° | 180.0° |
| O6A | C6 | C5 | C4 | 30.6° | 113.4° |
| O6A | C6 | C5 | H5 | 151.4° | 126.6° |
| O6B | C6 | C5 | C4 | 152.3° | 66.6° |
| O6B | C6 | C5 | H5 | 31.4° | 53.4° |
| C6 | O6B | C6A | H12 | 180.0° | 180.0° |
| C6 | O6B | C6A | H13 | 60.0° | 60.0° |
| C6 | O6B | C6A | H14 | 60.0° | 60.0° |
| C1 | C2 | O2 | C3 | 119.3° | 119.6° |
| C1 | C2 | O2 | H2 | 120.2° | 120.2° |
| C1 | C2 | C3 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | C4 | 61.1° | 57.0° |
| C1 | C2 | C3 | O3 | 178.2° | 176.9° |
| C1 | C2 | C3 | H3 | 57.5° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
| C2 | C1 | O1 | HO1 | 62.5° | 180.0° |
| C6 | C5 | C4 | H5 | 121.0° | 120.0° |
| C6 | C5 | C4 | C3 | 172.8° | 177.6° |
| C6 | C5 | C4 | O4 | 60.3° | 62.5° |
| C6 | C5 | C4 | H4 | 57.9° | 57.6° |
| C5 | C4 | C3 | C2 | 57.7° | 57.0° |
| C5 | C4 | C3 | O4 | 127.6° | 119.9° |
| C5 | C4 | C3 | H4 | 114.8° | 120.0° |
| C5 | C4 | O4 | H4 | 117.7° | 120.2° |
| C5 | C4 | C3 | O3 | 178.0° | 176.9° |
| C5 | C4 | O4 | C4A | 82.6° | 144.9° |
| C5 | C4 | C3 | H3 | 60.9° | 62.9° |
| O2 | C2 | C3 | H2 | 121.3° | 120.2° |
| O2 | C2 | C3 | C4 | 179.8° | 176.8° |
| O2 | C2 | C3 | O3 | 59.0° | 63.3° |
| O2 | C2 | C3 | H3 | 61.6° | 57.0° |
| O2 | C2 | C1 | H1 | 57.3° | 57.4° |
| C2 | C3 | C4 | O3 | 120.2° | 119.9° |
| C2 | C3 | C4 | H3 | 118.6° | 119.9° |
| C2 | C3 | C4 | O4 | 174.7° | 176.9° |
| C2 | C3 | O3 | H3 | 119.9° | 120.3° |
| C2 | C3 | C4 | H4 | 57.0° | 63.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C3 | C2 | O2 | HO2 | 60.7° | 180.0° |
| C3 | C2 | C1 | H1 | 62.3° | 62.4° |
| C3 | C4 | O4 | H4 | 117.3° | 120.1° |
| C4 | C3 | O3 | H3 | 120.3° | 120.2° |
| C3 | C4 | O4 | C4A | 42.4° | 95.4° |
| C4 | C3 | O3 | HO3 | 60.2° | 180.0° |
| C4 | C3 | C2 | H2 | 58.5° | 63.0° |
| C3 | C4 | C5 | H5 | 66.1° | 62.3° |
| O4 | C4 | C3 | O3 | 54.5° | 63.2° |
| C4 | O4 | C4A | H1A | 180.0° | 54.7° |
| C4 | O4 | C4A | H2A | 60.0° | 174.7° |
| C4 | O4 | C4A | H3A | 60.0° | 65.3° |
| O4 | C4 | C3 | H3 | 66.7° | 56.9° |
| O4 | C4 | C5 | H5 | 60.8° | 57.6° |
| O3 | C3 | C4 | H4 | 63.2° | 56.8° |
| O3 | C3 | C2 | H2 | 62.3° | 56.9° |
| O4 | C4A | H1A | H2A | 120.0° | 120.0° |
| O4 | C4A | H1A | H3A | 120.0° | 120.0° |
| O4 | C4A | H2A | H3A | 120.0° | 120.0° |
| C4A | O4 | C4 | H4 | 159.7° | 24.8° |
| H1A | C4A | H2A | H3A | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 175.6° | 177.0° |
| H4 | C4 | C5 | H5 | 179.0° | 177.7° |
| H3 | C3 | O3 | HO3 | 60.2° | 59.9° |
| H3 | C3 | C2 | H2 | 177.0° | 177.1° |
| H2 | C2 | O2 | HO2 | 59.8° | 59.8° |
| H2 | C2 | C1 | H1 | 178.2° | 177.6° |
| H1 | C1 | O1 | HO1 | 58.9° | 60.0° |
| H12 | C6A | H13 | H14 | 120.0° | 120.0° |
