RDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O4 | sing | 1.45Å | 1.43Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| O4 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O3 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.53Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | CL | sing | 1.74Å | 1.73Å | |
| C1 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | O5 | doub | 1.21Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C12 | sing | 1.40Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C12 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | O8 | sing | 1.36Å | 1.23Å | |
| C17 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C15 | O7 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O7 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | O6 | sing | 1.36Å | 1.23Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C7 | H71 | 109.4° | 109.5° |
| O4 | C7 | H72 | 109.4° | 109.5° |
| O4 | C7 | H73 | 109.5° | 109.4° |
| C7 | O4 | C6 | 112.1° | 120.0° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
| O4 | C6 | O3 | 120.7° | 120.0° |
| O4 | C6 | C5 | 118.8° | 120.0° |
| O3 | C6 | C5 | 120.4° | 119.9° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C6 | C5 | C8 | 119.9° | 120.1° |
| C4 | C5 | C8 | 121.2° | 119.7° |
| C5 | C4 | O2 | 120.2° | 120.1° |
| C5 | C4 | C3 | 120.4° | 119.8° |
| C5 | C8 | C1 | 117.7° | 119.9° |
| C5 | C8 | C9 | 121.3° | 120.0° |
| O2 | C4 | C3 | 119.4° | 120.2° |
| C4 | O2 | HO2 | 109.5° | 106.7° |
| C4 | C3 | C2 | 119.1° | 120.1° |
| C4 | C3 | H3 | 120.5° | 119.9° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C3 | C2 | O1 | 119.9° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.3° |
| O1 | C2 | C1 | 119.9° | 119.9° |
| C2 | O1 | HO1 | 109.5° | 106.8° |
| C2 | C1 | CL | 118.2° | 119.9° |
| C2 | C1 | C8 | 121.5° | 120.3° |
| CL | C1 | C8 | 120.3° | 119.9° |
| C1 | C8 | C9 | 121.0° | 120.1° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C8 | C9 | H91 | 108.5° | 109.5° |
| C8 | C9 | H92 | 108.9° | 109.5° |
| C10 | C9 | H91 | 108.5° | 109.4° |
| C10 | C9 | H92 | 108.9° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | H101 | 108.1° | 109.4° |
| C9 | C10 | H102 | 108.6° | 109.5° |
| H91 | C9 | H92 | 110.9° | 109.4° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C11 | C10 | H102 | 108.6° | 109.5° |
| C10 | C11 | O5 | 120.8° | 120.0° |
| C10 | C11 | N1 | 114.8° | 120.0° |
| H101 | C10 | H102 | 111.5° | 109.5° |
| O5 | C11 | N1 | 124.4° | 120.0° |
| C11 | N1 | C12 | 124.7° | 120.0° |
| C11 | N1 | HN1 | 117.6° | 120.0° |
| C12 | N1 | HN1 | 117.6° | 120.0° |
| N1 | C12 | C18 | 122.2° | 120.0° |
| N1 | C12 | C13 | 118.5° | 120.1° |
| C18 | C12 | C13 | 119.2° | 120.0° |
| C12 | C18 | C17 | 120.5° | 120.0° |
| C12 | C18 | H18 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | O6 | 119.8° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C18 | C17 | O8 | 119.9° | 120.0° |
| C18 | C17 | C15 | 120.1° | 120.0° |
| O8 | C17 | C15 | 120.0° | 120.0° |
| C17 | O8 | HO8 | 109.5° | 106.8° |
| C17 | C15 | O7 | 120.3° | 120.0° |
| C17 | C15 | C14 | 119.5° | 120.0° |
| O7 | C15 | C14 | 120.1° | 120.0° |
| C15 | O7 | C16 | 111.5° | 106.8° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| O7 | C16 | H161 | 109.5° | 109.5° |
| O7 | C16 | H162 | 109.5° | 109.5° |
| O7 | C16 | H163 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | O6 | 119.7° | 120.0° |
| C13 | O6 | HO6 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C7 | H71 | H72 | 120.0° | 120.0° |
| O4 | C7 | H71 | H73 | 120.0° | 120.0° |
| O4 | C7 | H72 | H73 | 120.0° | 120.0° |
| C7 | O4 | C6 | O3 | 2.6° | 0.0° |
| C7 | O4 | C6 | C5 | 179.8° | 180.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| H71 | C7 | O4 | C6 | 26.5° | 60.0° |
| H72 | C7 | O4 | C6 | 146.5° | 60.0° |
| H73 | C7 | O4 | C6 | 93.5° | 180.0° |
| O4 | C6 | O3 | C5 | 177.6° | 180.0° |
| O4 | C6 | C5 | C4 | 137.6° | 90.0° |
| O4 | C6 | C5 | C8 | 39.4° | 89.7° |
| O3 | C6 | C5 | C4 | 44.8° | 90.0° |
| O3 | C6 | C5 | C8 | 138.2° | 90.3° |
| C6 | C5 | C4 | C8 | 176.9° | 179.7° |
| C6 | C5 | C4 | O2 | 1.8° | 0.1° |
| C6 | C5 | C4 | C3 | 176.9° | 179.9° |
| C6 | C5 | C8 | C1 | 176.8° | 179.8° |
| C6 | C5 | C8 | C9 | 3.8° | 0.3° |
| C5 | C4 | O2 | C3 | 178.7° | 180.0° |
| C5 | C4 | O2 | HO2 | 49.8° | 90.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C5 | C8 | C1 | 0.1° | 0.5° |
| C4 | C5 | C8 | C9 | 179.3° | 180.0° |
| C8 | C5 | C4 | O2 | 178.8° | 179.7° |
| C8 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C8 | C1 | C2 | 0.1° | 0.5° |
| C5 | C8 | C1 | CL | 178.7° | 179.8° |
| C5 | C8 | C1 | C9 | 179.3° | 179.5° |
| C5 | C8 | C9 | C10 | 100.3° | 90.5° |
| C5 | C8 | C9 | H91 | 18.9° | 29.5° |
| C5 | C8 | C9 | H92 | 139.7° | 149.5° |
| O2 | C4 | C3 | C2 | 178.6° | 180.0° |
| O2 | C4 | C3 | H3 | 1.4° | 0.1° |
| C3 | C4 | O2 | HO2 | 128.9° | 90.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 178.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C2 | O1 | C1 | 178.7° | 180.0° |
| C3 | C2 | O1 | HO1 | 128.1° | 90.0° |
| C3 | C2 | C1 | CL | 178.5° | 180.0° |
| C3 | C2 | C1 | C8 | 0.3° | 0.3° |
| H3 | C3 | C2 | O1 | 1.6° | 0.1° |
| H3 | C3 | C2 | C1 | 179.7° | 179.9° |
| O1 | C2 | C1 | CL | 2.8° | 0.1° |
| O1 | C2 | C1 | C8 | 178.3° | 179.8° |
| C1 | C2 | O1 | HO1 | 53.3° | 90.0° |
| C2 | C1 | CL | C8 | 178.8° | 179.7° |
| C2 | C1 | C8 | C9 | 179.5° | 180.0° |
| CL | C1 | C8 | C9 | 0.7° | 0.3° |
| C1 | C8 | C9 | C10 | 80.4° | 90.0° |
| C1 | C8 | C9 | H91 | 160.4° | 150.0° |
| C1 | C8 | C9 | H92 | 39.6° | 30.0° |
| C8 | C9 | C10 | H91 | 119.3° | 120.1° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 119.5° | 120.0° |
| C8 | C9 | C10 | C11 | 177.1° | 180.0° |
| C8 | C9 | C10 | H101 | 58.2° | 60.0° |
| C8 | C9 | C10 | H102 | 62.9° | 60.0° |
| C10 | C9 | H91 | H92 | 119.5° | 119.9° |
| C9 | C10 | C11 | H101 | 118.9° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 119.3° | 120.0° |
| C9 | C10 | C11 | O5 | 74.8° | 0.0° |
| C9 | C10 | C11 | N1 | 104.2° | 180.0° |
| H91 | C9 | C10 | C11 | 63.6° | 60.0° |
| H91 | C9 | C10 | H101 | 177.5° | 180.0° |
| H91 | C9 | C10 | H102 | 56.3° | 60.1° |
| H92 | C9 | C10 | C11 | 57.1° | 60.0° |
| H92 | C9 | C10 | H101 | 61.8° | 60.0° |
| H92 | C9 | C10 | H102 | 177.1° | 180.0° |
| C11 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C11 | O5 | N1 | 178.9° | 179.9° |
| C10 | C11 | N1 | C12 | 179.0° | 174.2° |
| C10 | C11 | N1 | HN1 | 1.0° | 5.9° |
| H101 | C10 | C11 | O5 | 44.1° | 120.0° |
| H101 | C10 | C11 | N1 | 136.9° | 60.1° |
| H102 | C10 | C11 | O5 | 165.2° | 120.0° |
| H102 | C10 | C11 | N1 | 15.8° | 60.0° |
| O5 | C11 | N1 | C12 | 2.0° | 5.7° |
| O5 | C11 | N1 | HN1 | 178.0° | 174.2° |
| C11 | N1 | C12 | HN1 | 180.0° | 179.9° |
| C11 | N1 | C12 | C18 | 3.8° | 24.8° |
| C11 | N1 | C12 | C13 | 179.4° | 155.0° |
| N1 | C12 | C18 | C13 | 176.8° | 179.8° |
| N1 | C12 | C18 | C17 | 176.4° | 180.0° |
| N1 | C12 | C18 | H18 | 3.6° | 0.1° |
| N1 | C12 | C13 | C14 | 176.5° | 179.7° |
| N1 | C12 | C13 | O6 | 3.8° | 0.2° |
| HN1 | N1 | C12 | C18 | 176.2° | 155.3° |
| HN1 | N1 | C12 | C13 | 0.6° | 24.9° |
| C12 | C18 | C17 | H18 | 180.0° | 180.0° |
| C12 | C18 | C17 | O8 | 179.2° | 180.0° |
| C12 | C18 | C17 | C15 | 0.1° | 0.0° |
| C18 | C12 | C13 | C14 | 0.4° | 0.5° |
| C18 | C12 | C13 | O6 | 179.2° | 180.0° |
| C13 | C12 | C18 | C17 | 0.4° | 0.2° |
| C13 | C12 | C18 | H18 | 179.6° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C12 | C13 | C14 | O6 | 179.6° | 179.5° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C12 | C13 | O6 | HO6 | 144.7° | 90.6° |
| C18 | C17 | O8 | C15 | 179.3° | 180.0° |
| C18 | C17 | O8 | HO8 | 35.7° | 90.0° |
| C18 | C17 | C15 | O7 | 178.1° | 180.0° |
| C18 | C17 | C15 | C14 | 0.2° | 0.0° |
| H18 | C18 | C17 | O8 | 0.9° | 0.0° |
| H18 | C18 | C17 | C15 | 179.9° | 180.0° |
| O8 | C17 | C15 | O7 | 1.1° | 0.0° |
| O8 | C17 | C15 | C14 | 179.5° | 180.0° |
| C15 | C17 | O8 | HO8 | 145.1° | 90.0° |
| C17 | C15 | O7 | C14 | 178.3° | 180.0° |
| C17 | C15 | O7 | C16 | 91.1° | 180.0° |
| C17 | C15 | C14 | C13 | 0.2° | 0.3° |
| C17 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | O7 | C16 | H161 | 14.3° | 60.1° |
| C15 | O7 | C16 | H162 | 134.3° | 60.0° |
| C15 | O7 | C16 | H163 | 105.7° | 180.0° |
| O7 | C15 | C14 | C13 | 178.1° | 179.7° |
| O7 | C15 | C14 | H14 | 1.9° | 0.0° |
| C14 | C15 | O7 | C16 | 90.6° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | O6 | 179.5° | 180.0° |
| O7 | C16 | H161 | H162 | 120.0° | 120.0° |
| O7 | C16 | H161 | H163 | 120.0° | 119.9° |
| O7 | C16 | H162 | H163 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| C14 | C13 | O6 | HO6 | 35.6° | 90.0° |
| H14 | C14 | C13 | O6 | 0.4° | 0.2° |
