OUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | N10 | sing | 1.35Å | 1.34Å | |
| C11 | O13 | doub | 1.21Å | 1.24Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C7 | sing | 1.53Å | 1.52Å | |
| O8 | C7 | sing | 1.43Å | 1.42Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | O6A | doub | 1.21Å | 1.21Å | |
| C6 | O6B | sing | 1.34Å | 1.19Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| O6B | H7 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 108.8° | 109.5° |
| O3 | C3 | C4 | 115.0° | 109.5° |
| O3 | C3 | H3 | 109.0° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | C3 | 110.3° | 109.5° |
| O2 | C2 | C1 | 112.5° | 109.5° |
| O2 | C2 | H2 | 108.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C12 | C11 | N10 | 115.9° | 120.0° |
| C12 | C11 | O13 | 121.2° | 120.0° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C2 | C3 | C4 | 108.1° | 109.5° |
| C3 | C2 | C1 | 109.9° | 109.5° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C3 | C2 | H2 | 107.6° | 109.4° |
| C3 | C4 | O4 | 109.0° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.5° |
| C3 | C4 | H4 | 110.0° | 109.4° |
| C4 | C3 | H3 | 107.8° | 109.4° |
| C2 | C1 | C7 | 111.5° | 109.4° |
| C1 | C2 | H2 | 107.5° | 109.5° |
| C2 | C1 | H6 | 109.0° | 109.5° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C9 | C8 | O4 | 110.9° | 109.5° |
| C8 | C9 | N10 | 115.2° | 109.5° |
| C9 | C8 | H81 | 109.1° | 109.5° |
| C9 | C8 | H8 | 109.1° | 109.5° |
| C8 | C9 | H91 | 108.0° | 109.5° |
| C8 | C9 | H92 | 108.0° | 109.5° |
| C8 | O4 | C4 | 115.7° | 114.0° |
| O4 | C8 | H81 | 109.1° | 109.5° |
| O4 | C8 | H8 | 109.1° | 109.5° |
| N10 | C11 | O13 | 122.9° | 120.0° |
| C11 | N10 | C9 | 125.0° | 120.0° |
| C11 | N10 | HN10 | 117.5° | 120.0° |
| N10 | C9 | H91 | 108.0° | 109.4° |
| N10 | C9 | H92 | 108.0° | 109.5° |
| C9 | N10 | HN10 | 117.4° | 119.9° |
| O4 | C4 | C5 | 105.4° | 109.5° |
| O4 | C4 | H4 | 111.6° | 109.5° |
| C4 | C5 | C7 | 113.5° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C5 | C4 | H4 | 109.9° | 109.5° |
| C4 | C5 | H5 | 105.6° | 109.5° |
| C1 | C7 | O8 | 107.1° | 109.5° |
| C1 | C7 | C5 | 112.5° | 109.5° |
| C7 | C1 | H6 | 109.0° | 109.5° |
| C7 | C1 | H1 | 109.0° | 109.5° |
| C1 | C7 | H9 | 108.4° | 109.4° |
| O8 | C7 | C5 | 111.2° | 109.5° |
| O8 | C7 | H9 | 109.6° | 109.4° |
| C7 | O8 | H11 | 109.5° | 114.0° |
| C7 | C5 | C6 | 112.8° | 109.5° |
| C7 | C5 | H5 | 105.6° | 109.5° |
| C5 | C7 | H9 | 108.0° | 109.5° |
| C5 | C6 | O6A | 119.9° | 120.0° |
| C5 | C6 | O6B | 118.3° | 120.0° |
| C6 | C5 | H5 | 105.7° | 109.5° |
| O6A | C6 | O6B | 121.7° | 120.0° |
| C6 | O6B | H7 | 109.5° | 117.0° |
| H81 | C8 | H8 | 109.5° | 109.5° |
| H122 | C12 | H12 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H12 | C12 | H121 | 109.5° | 109.5° |
| H6 | C1 | H1 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | O2 | 45.6° | 60.0° |
| O3 | C3 | C2 | C4 | 125.5° | 120.0° |
| O3 | C3 | C2 | H3 | 118.1° | 120.0° |
| O3 | C3 | C4 | H3 | 121.8° | 120.0° |
| O3 | C3 | C2 | C1 | 170.3° | 180.0° |
| O3 | C3 | C4 | O4 | 63.4° | 59.9° |
| O3 | C3 | C4 | C5 | 179.0° | 180.0° |
| O3 | C3 | C4 | H4 | 59.2° | 60.0° |
| O3 | C3 | C2 | H2 | 72.9° | 60.0° |
| O2 | C2 | C3 | C1 | 124.7° | 120.0° |
| O2 | C2 | C3 | H2 | 118.5° | 120.0° |
| O2 | C2 | C3 | C4 | 171.1° | 180.0° |
| O2 | C2 | C1 | H2 | 119.7° | 120.0° |
| O2 | C2 | C1 | C7 | 176.2° | 180.0° |
| O2 | C2 | C3 | H3 | 72.5° | 60.0° |
| O2 | C2 | C1 | H6 | 55.9° | 60.0° |
| O2 | C2 | C1 | H1 | 63.4° | 60.0° |
| C12 | C11 | N10 | O13 | 179.4° | 180.0° |
| C12 | C11 | N10 | C9 | 11.0° | 180.0° |
| C11 | C12 | H122 | H12 | 120.0° | 120.0° |
| C11 | C12 | H122 | H121 | 120.0° | 120.0° |
| C11 | C12 | H12 | H121 | 120.0° | 120.0° |
| C12 | C11 | N10 | HN10 | 169.1° | 0.0° |
| C2 | C3 | C4 | H3 | 116.5° | 120.0° |
| C3 | C2 | C1 | H2 | 116.9° | 120.0° |
| C2 | C3 | C4 | O4 | 174.9° | 180.0° |
| C2 | C3 | C4 | C5 | 59.2° | 60.0° |
| C3 | C2 | C1 | C7 | 60.3° | 60.0° |
| C2 | C3 | C4 | H4 | 62.5° | 60.0° |
| C3 | C2 | C1 | H6 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 64.2° | 60.0° |
| C3 | C4 | O4 | C8 | 110.4° | 90.0° |
| C3 | C4 | O4 | C5 | 119.1° | 120.0° |
| C3 | C4 | O4 | H4 | 121.6° | 120.0° |
| C3 | C4 | C5 | H4 | 121.8° | 119.9° |
| C3 | C4 | C5 | C7 | 50.8° | 60.0° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 64.4° | 60.1° |
| C4 | C3 | C2 | H2 | 52.6° | 60.0° |
| C4 | C3 | O3 | HO3 | 58.6° | 180.0° |
| C2 | C1 | C7 | H6 | 120.3° | 120.0° |
| C2 | C1 | C7 | H1 | 120.3° | 120.0° |
| C2 | C1 | C7 | O8 | 72.2° | 60.0° |
| C2 | C1 | C7 | C5 | 50.2° | 60.1° |
| C1 | C2 | C3 | H3 | 52.2° | 60.0° |
| C2 | C1 | H6 | H1 | 119.1° | 120.0° |
| C2 | C1 | C7 | H9 | 169.6° | 180.0° |
| C1 | C2 | O2 | HO2 | 56.9° | 60.0° |
| C9 | C8 | O4 | H81 | 120.2° | 120.0° |
| C9 | C8 | O4 | H8 | 120.2° | 120.0° |
| C8 | C9 | N10 | C11 | 165.6° | 180.0° |
| C8 | C9 | N10 | H91 | 120.8° | 120.0° |
| C8 | C9 | N10 | H92 | 120.8° | 120.0° |
| C9 | C8 | O4 | C4 | 178.0° | 180.0° |
| C9 | C8 | H81 | H8 | 119.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.4° | 120.0° |
| C8 | C9 | N10 | HN10 | 14.4° | 0.0° |
| O4 | C8 | C9 | N10 | 27.4° | 65.0° |
| C8 | O4 | C4 | C5 | 130.4° | 150.0° |
| C8 | O4 | C4 | H4 | 11.2° | 30.0° |
| O4 | C8 | H81 | H8 | 119.3° | 120.0° |
| O4 | C8 | C9 | H91 | 148.3° | 175.0° |
| O4 | C8 | C9 | H92 | 93.4° | 55.0° |
| C11 | N10 | C9 | HN10 | 180.0° | 180.0° |
| N10 | C11 | C12 | H122 | 179.4° | 60.0° |
| N10 | C11 | C12 | H12 | 59.4° | 180.0° |
| N10 | C11 | C12 | H121 | 60.6° | 60.0° |
| C11 | N10 | C9 | H91 | 44.8° | 59.9° |
| C11 | N10 | C9 | H92 | 73.5° | 60.0° |
| O13 | C11 | N10 | C9 | 169.7° | 0.0° |
| O13 | C11 | C12 | H122 | 0.0° | 120.0° |
| O13 | C11 | C12 | H12 | 120.0° | 0.0° |
| O13 | C11 | C12 | H121 | 120.0° | 120.0° |
| O13 | C11 | N10 | HN10 | 10.3° | 180.0° |
| N10 | C9 | C8 | H81 | 147.6° | 55.0° |
| N10 | C9 | C8 | H8 | 92.8° | 175.0° |
| N10 | C9 | H91 | H92 | 117.4° | 120.0° |
| O4 | C4 | C5 | H4 | 120.4° | 120.0° |
| O4 | C4 | C5 | C7 | 168.6° | 180.0° |
| O4 | C4 | C5 | C6 | 61.5° | 60.0° |
| O4 | C4 | C5 | H5 | 53.5° | 60.0° |
| C4 | O4 | C8 | H81 | 61.8° | 60.0° |
| C4 | O4 | C8 | H8 | 57.7° | 60.0° |
| O4 | C4 | C3 | H3 | 58.4° | 60.0° |
| C4 | C5 | C7 | C1 | 46.0° | 60.0° |
| C4 | C5 | C7 | O8 | 74.1° | 60.0° |
| C4 | C5 | C7 | C6 | 129.9° | 120.0° |
| C4 | C5 | C7 | H5 | 115.2° | 120.0° |
| C4 | C5 | C6 | H5 | 114.9° | 120.0° |
| C4 | C5 | C6 | O6A | 80.9° | 0.0° |
| C4 | C5 | C6 | O6B | 100.8° | 180.0° |
| C5 | C4 | C3 | H3 | 57.3° | 60.0° |
| C4 | C5 | C7 | H9 | 165.6° | 180.0° |
| C1 | C7 | O8 | C5 | 123.2° | 120.1° |
| C1 | C7 | O8 | H9 | 117.4° | 119.9° |
| C1 | C7 | C5 | H9 | 119.6° | 119.9° |
| C1 | C7 | C5 | C6 | 175.9° | 180.0° |
| C1 | C7 | C5 | H5 | 69.2° | 60.0° |
| C7 | C1 | C2 | H2 | 56.5° | 60.0° |
| C7 | C1 | H6 | H1 | 119.0° | 120.0° |
| C1 | C7 | O8 | H11 | 154.4° | 59.9° |
| O8 | C7 | C5 | H9 | 120.3° | 120.0° |
| O8 | C7 | C5 | C6 | 55.9° | 60.0° |
| O8 | C7 | C5 | H5 | 170.7° | 180.0° |
| O8 | C7 | C1 | H6 | 48.2° | 60.0° |
| O8 | C7 | C1 | H1 | 167.5° | 180.0° |
| C7 | C5 | C6 | H5 | 114.8° | 120.1° |
| C7 | C5 | C6 | O6A | 49.4° | 120.0° |
| C7 | C5 | C6 | O6B | 128.9° | 60.0° |
| C7 | C5 | C4 | H4 | 71.0° | 60.0° |
| C5 | C7 | C1 | H6 | 170.5° | 179.9° |
| C5 | C7 | C1 | H1 | 70.1° | 59.9° |
| C5 | C7 | O8 | H11 | 31.2° | 180.0° |
| C5 | C6 | O6A | O6B | 178.2° | 180.0° |
| C6 | C5 | C4 | H4 | 58.9° | 60.0° |
| C6 | C5 | C7 | H9 | 64.5° | 60.0° |
| C5 | C6 | O6B | H7 | 178.3° | 180.0° |
| O6A | C6 | C5 | H5 | 164.2° | 120.0° |
| O6A | C6 | O6B | H7 | 0.0° | 0.0° |
| O6B | C6 | C5 | H5 | 14.1° | 60.0° |
| H4 | C4 | C5 | H5 | 173.8° | 180.0° |
| H4 | C4 | C3 | H3 | 179.0° | 180.0° |
| H5 | C5 | C7 | H9 | 50.4° | 60.0° |
| H81 | C8 | C9 | H91 | 91.5° | 65.0° |
| H81 | C8 | C9 | H92 | 26.8° | 175.0° |
| H8 | C8 | C9 | H91 | 28.0° | 55.0° |
| H8 | C8 | C9 | H92 | 146.3° | 65.0° |
| H122 | C12 | H12 | H121 | 120.0° | 120.0° |
| H3 | C3 | C2 | H2 | 169.0° | 180.0° |
| H3 | C3 | O3 | HO3 | 62.5° | 60.1° |
| H2 | C2 | C1 | H6 | 63.8° | 60.0° |
| H2 | C2 | C1 | H1 | 176.8° | 180.0° |
| H2 | C2 | O2 | HO2 | 62.2° | 60.1° |
| H6 | C1 | C7 | H9 | 70.0° | 60.0° |
| H1 | C1 | C7 | H9 | 49.3° | 60.0° |
| H9 | C7 | O8 | H11 | 88.2° | 60.0° |
| H91 | C9 | N10 | HN10 | 135.2° | 120.0° |
| H92 | C9 | N10 | HN10 | 106.4° | 120.0° |
