291
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | O5 | sing | 1.43Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | C5 | sing | 1.43Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.32Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.45Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C8 | O7 | sing | 1.35Å | 1.40Å | |
| O8 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | doub | 1.31Å | 1.32Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 107.7° | 109.5° |
| O1 | C1 | C2 | 112.7° | 109.5° |
| O1 | C1 | H1 | 108.8° | 109.5° |
| C1 | O1 | C9 | 115.1° | 114.0° |
| O5 | C1 | C2 | 110.4° | 109.4° |
| O5 | C1 | H1 | 111.2° | 109.4° |
| C1 | O5 | C5 | 113.8° | 114.1° |
| C2 | C1 | H1 | 106.0° | 109.5° |
| C1 | C2 | O2 | 109.6° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.2° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| O2 | C2 | C3 | 107.2° | 109.5° |
| O2 | C2 | H2 | 110.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 111.9° | 109.6° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C2 | C3 | O3 | 107.1° | 109.6° |
| C2 | C3 | H3 | 110.8° | 109.6° |
| C4 | C3 | O3 | 110.4° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C3 | C4 | C5 | 107.6° | 109.2° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C3 | C4 | H4 | 110.1° | 109.5° |
| O3 | C3 | H3 | 110.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 109.2° | 109.5° |
| C5 | C4 | H4 | 111.2° | 109.6° |
| C4 | C5 | O5 | 109.4° | 109.4° |
| C4 | C5 | C6 | 110.7° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| O4 | C4 | H4 | 108.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C5 | C6 | 108.8° | 109.5° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | C7 | 106.6° | 109.5° |
| C5 | C6 | O6 | 111.4° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | O6 | 107.6° | 109.5° |
| C7 | C6 | H6 | 113.2° | 109.4° |
| C6 | C7 | O7 | 112.3° | 109.5° |
| C6 | C7 | H71 | 108.6° | 109.4° |
| C6 | C7 | H72 | 107.9° | 109.5° |
| O6 | C6 | H6 | 108.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O7 | C7 | H71 | 108.6° | 109.5° |
| O7 | C7 | H72 | 107.9° | 109.5° |
| C7 | O7 | C8 | 127.9° | 117.0° |
| H71 | C7 | H72 | 111.7° | 109.5° |
| O1 | C9 | C10 | 109.4° | 109.5° |
| O1 | C9 | H9 | 109.5° | 109.5° |
| O1 | C9 | H9A | 109.5° | 109.5° |
| O7 | C8 | O8 | 118.8° | 120.0° |
| O7 | C8 | N1 | 121.8° | 120.0° |
| O8 | C8 | N1 | 119.4° | 120.0° |
| C8 | N1 | HN1 | 110.9° | 119.9° |
| C8 | N1 | HN1A | 124.5° | 120.0° |
| HN1 | N1 | HN1A | 124.5° | 120.0° |
| C10 | C9 | H9 | 109.5° | 109.5° |
| C10 | C9 | H9A | 109.5° | 109.5° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| H9 | C9 | H9A | 109.4° | 109.4° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 108.6° | 120.0° |
| C10 | C11 | H11A | 125.7° | 120.0° |
| H11 | C11 | H11A | 125.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C2 | 123.5° | 120.0° |
| O1 | C1 | O5 | H1 | 119.1° | 120.0° |
| O1 | C1 | C2 | H1 | 118.9° | 120.1° |
| O1 | C1 | C2 | O2 | 179.0° | 177.7° |
| O1 | C1 | C2 | C3 | 64.5° | 62.4° |
| O1 | C1 | C2 | H2 | 57.7° | 57.6° |
| O1 | C1 | O5 | C5 | 65.9° | 58.8° |
| C1 | O1 | C9 | C10 | 179.8° | 180.0° |
| C1 | O1 | C9 | H9 | 59.8° | 60.0° |
| C1 | O1 | C9 | H9A | 60.1° | 59.9° |
| O5 | C1 | C2 | H1 | 120.5° | 119.9° |
| O5 | C1 | C2 | O2 | 60.4° | 62.3° |
| O5 | C1 | C2 | C3 | 56.1° | 57.6° |
| O5 | C1 | C2 | H2 | 178.2° | 177.6° |
| C1 | O5 | C5 | C4 | 59.0° | 61.1° |
| C1 | O5 | C5 | C6 | 179.9° | 178.9° |
| C1 | O5 | C5 | H5 | 60.2° | 58.8° |
| O5 | C1 | O1 | C9 | 94.2° | 70.0° |
| C1 | C2 | O2 | C3 | 117.0° | 119.7° |
| C1 | C2 | O2 | H2 | 120.8° | 120.1° |
| C1 | C2 | C3 | H2 | 120.8° | 119.9° |
| C1 | C2 | C3 | C4 | 59.8° | 57.0° |
| C1 | C2 | C3 | O3 | 179.9° | 176.9° |
| C1 | C2 | C3 | H3 | 59.2° | 62.9° |
| C2 | C1 | O5 | C5 | 57.6° | 61.2° |
| C2 | C1 | O1 | C9 | 143.7° | 170.0° |
| C1 | C2 | O2 | HO2 | 45.2° | 60.0° |
| H1 | C1 | C2 | O2 | 60.1° | 57.7° |
| H1 | C1 | C2 | C3 | 176.6° | 177.6° |
| H1 | C1 | C2 | H2 | 61.2° | 62.4° |
| H1 | C1 | O5 | C5 | 175.0° | 178.8° |
| H1 | C1 | O1 | C9 | 26.4° | 49.9° |
| O2 | C2 | C3 | H2 | 121.2° | 120.2° |
| O2 | C2 | C3 | C4 | 58.2° | 62.9° |
| O2 | C2 | C3 | O3 | 61.9° | 56.9° |
| O2 | C2 | C3 | H3 | 177.2° | 177.2° |
| C2 | C3 | C4 | O3 | 118.1° | 119.9° |
| C2 | C3 | C4 | H3 | 121.0° | 119.9° |
| C2 | C3 | O3 | H3 | 120.9° | 120.3° |
| C2 | C3 | C4 | C5 | 61.5° | 57.0° |
| C2 | C3 | C4 | O4 | 179.5° | 176.9° |
| C2 | C3 | C4 | H4 | 59.9° | 63.0° |
| C3 | C2 | O2 | HO2 | 162.3° | 179.7° |
| C2 | C3 | O3 | HO3 | 15.0° | 60.0° |
| H2 | C2 | C3 | C4 | 179.4° | 176.9° |
| H2 | C2 | C3 | O3 | 59.3° | 63.2° |
| H2 | C2 | C3 | H3 | 61.5° | 57.1° |
| H2 | C2 | O2 | HO2 | 75.6° | 60.1° |
| C4 | C3 | O3 | H3 | 119.1° | 120.2° |
| C3 | C4 | C5 | O4 | 119.7° | 119.9° |
| C3 | C4 | C5 | H4 | 120.6° | 120.0° |
| C3 | C4 | O4 | H4 | 120.7° | 120.1° |
| C3 | C4 | C5 | O5 | 59.1° | 57.6° |
| C3 | C4 | C5 | C6 | 179.0° | 177.6° |
| C3 | C4 | C5 | H5 | 61.3° | 62.4° |
| C4 | C3 | O3 | HO3 | 105.0° | 179.5° |
| C3 | C4 | O4 | HO4 | 87.6° | 60.0° |
| O3 | C3 | C4 | C5 | 179.6° | 176.9° |
| O3 | C3 | C4 | O4 | 61.4° | 63.2° |
| O3 | C3 | C4 | H4 | 58.3° | 56.8° |
| H3 | C3 | C4 | C5 | 59.5° | 62.9° |
| H3 | C3 | C4 | O4 | 59.5° | 57.0° |
| H3 | C3 | C4 | H4 | 179.2° | 177.1° |
| H3 | C3 | O3 | HO3 | 135.9° | 60.3° |
| C5 | C4 | O4 | H4 | 121.4° | 120.3° |
| C4 | C5 | O5 | C6 | 121.1° | 120.0° |
| C4 | C5 | O5 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | H5 | 119.2° | 120.0° |
| C4 | C5 | C6 | C7 | 179.5° | 175.0° |
| C4 | C5 | C6 | O6 | 62.4° | 55.0° |
| C4 | C5 | C6 | H6 | 57.7° | 65.0° |
| C5 | C4 | O4 | HO4 | 154.4° | 179.7° |
| O4 | C4 | C5 | O5 | 178.8° | 177.5° |
| O4 | C4 | C5 | C6 | 61.3° | 62.5° |
| O4 | C4 | C5 | H5 | 58.3° | 57.5° |
| H4 | C4 | C5 | O5 | 61.5° | 62.3° |
| H4 | C4 | C5 | C6 | 58.4° | 57.6° |
| H4 | C4 | C5 | H5 | 178.0° | 177.7° |
| H4 | C4 | O4 | HO4 | 33.1° | 60.0° |
| O5 | C5 | C6 | H5 | 120.5° | 120.0° |
| O5 | C5 | C6 | C7 | 59.2° | 55.1° |
| O5 | C5 | C6 | O6 | 57.9° | 64.9° |
| O5 | C5 | C6 | H6 | 178.0° | 175.1° |
| C5 | C6 | C7 | O6 | 119.5° | 120.0° |
| C5 | C6 | C7 | H6 | 120.5° | 120.0° |
| C5 | C6 | O6 | H6 | 120.7° | 120.0° |
| C5 | C6 | C7 | O7 | 179.5° | 175.0° |
| C5 | C6 | C7 | H71 | 59.5° | 65.0° |
| C5 | C6 | C7 | H72 | 61.7° | 54.9° |
| C5 | C6 | O6 | HO6 | 81.4° | 60.0° |
| H5 | C5 | C6 | C7 | 61.3° | 65.0° |
| H5 | C5 | C6 | O6 | 178.3° | 175.0° |
| H5 | C5 | C6 | H6 | 61.5° | 55.0° |
| C7 | C6 | O6 | H6 | 122.9° | 119.9° |
| C6 | C7 | O7 | H71 | 120.0° | 119.9° |
| C6 | C7 | O7 | H72 | 118.8° | 120.0° |
| C6 | C7 | H71 | H72 | 118.8° | 119.9° |
| C7 | C6 | O6 | HO6 | 35.0° | 60.0° |
| C6 | C7 | O7 | C8 | 116.6° | 180.0° |
| O6 | C6 | C7 | O7 | 60.0° | 65.0° |
| O6 | C6 | C7 | H71 | 60.0° | 55.0° |
| O6 | C6 | C7 | H72 | 178.8° | 175.0° |
| H6 | C6 | C7 | O7 | 60.0° | 55.0° |
| H6 | C6 | C7 | H71 | 180.0° | 175.0° |
| H6 | C6 | C7 | H72 | 58.8° | 65.1° |
| H6 | C6 | O6 | HO6 | 157.9° | 179.9° |
| O7 | C7 | H71 | H72 | 118.9° | 120.1° |
| C7 | O7 | C8 | O8 | 0.1° | 0.0° |
| C7 | O7 | C8 | N1 | 179.9° | 180.0° |
| H71 | C7 | O7 | C8 | 3.4° | 60.1° |
| H72 | C7 | O7 | C8 | 124.6° | 60.0° |
| O1 | C9 | C10 | H9 | 120.0° | 120.0° |
| O1 | C9 | C10 | H9A | 120.0° | 120.0° |
| O1 | C9 | H9 | H9A | 120.0° | 120.0° |
| O1 | C9 | C10 | C11 | 135.7° | 135.0° |
| O1 | C9 | C10 | H10 | 44.3° | 45.0° |
| O7 | C8 | O8 | N1 | 180.0° | 180.0° |
| O7 | C8 | N1 | HN1 | 0.0° | 0.0° |
| O7 | C8 | N1 | HN1A | 180.0° | 180.0° |
| O8 | C8 | N1 | HN1 | 180.0° | 180.0° |
| O8 | C8 | N1 | HN1A | 0.1° | 0.0° |
| C8 | N1 | HN1 | HN1A | 180.0° | 180.0° |
| C10 | C9 | H9 | H9A | 120.0° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 0.0° |
| C9 | C10 | C11 | H11A | 0.0° | 180.0° |
| H9 | C9 | C10 | C11 | 15.7° | 15.0° |
| H9 | C9 | C10 | H10 | 164.3° | 165.0° |
| H9A | C9 | C10 | C11 | 104.2° | 105.0° |
| H9A | C9 | C10 | H10 | 75.8° | 75.0° |
| C10 | C11 | H11 | H11A | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 180.0° |
| H10 | C10 | C11 | H11A | 180.0° | 0.0° |
