RDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | sing | 1.35Å | 1.33Å | |
| C1 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | C3 | doub | 1.40Å | 1.46Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.46Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | O4 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.71Å | |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| C8 | C9 | sing | 1.50Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.41Å | 1.47Å | |
| C9 | O5 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | doub | 1.36Å | 1.33Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.46Å | 1.46Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.34Å | 1.33Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.43Å | |
| C14 | O6 | sing | 1.43Å | 1.38Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O6 | sing | 1.43Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | O1 | sing | 1.45Å | 1.48Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 114.8° | 120.6° |
| C2 | C1 | O2 | 122.9° | 119.7° |
| C1 | C2 | C3 | 116.9° | 120.5° |
| C1 | C2 | C7 | 125.0° | 119.8° |
| O1 | C1 | O2 | 122.3° | 119.7° |
| C1 | O1 | C17 | 121.8° | 119.7° |
| C3 | C2 | C7 | 118.0° | 119.7° |
| C2 | C3 | C4 | 122.1° | 119.8° |
| C2 | C3 | O3 | 122.3° | 120.1° |
| C2 | C7 | C6 | 118.0° | 120.0° |
| C2 | C7 | C8 | 122.0° | 119.7° |
| C4 | C3 | O3 | 115.6° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C3 | O3 | HO3 | 122.3° | 106.8° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.7° | 120.3° |
| C4 | C5 | O4 | 121.5° | 119.8° |
| C6 | C5 | O4 | 117.9° | 119.9° |
| C5 | C6 | C7 | 121.5° | 120.2° |
| C5 | C6 | CL1 | 116.4° | 119.9° |
| C5 | O4 | HO4 | 121.4° | 106.8° |
| C7 | C6 | CL1 | 122.1° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.3° |
| C7 | C8 | C9 | 120.0° | 109.9° |
| C7 | C8 | H81 | 108.5° | 109.4° |
| C7 | C8 | H82 | 108.5° | 109.4° |
| C9 | C8 | H81 | 108.4° | 109.4° |
| C9 | C8 | H82 | 108.4° | 109.4° |
| C8 | C9 | C10 | 120.6° | 120.2° |
| C8 | C9 | O5 | 120.4° | 119.9° |
| H81 | C8 | H82 | 101.5° | 109.3° |
| C10 | C9 | O5 | 118.9° | 119.9° |
| C9 | C10 | C11 | 124.9° | 120.3° |
| C9 | C10 | H10 | 123.1° | 119.9° |
| C11 | C10 | H10 | 112.0° | 119.8° |
| C10 | C11 | C12 | 124.7° | 120.1° |
| C10 | C11 | H11 | 112.5° | 119.8° |
| C12 | C11 | H11 | 122.8° | 120.0° |
| C11 | C12 | C13 | 125.7° | 120.7° |
| C11 | C12 | H12 | 122.1° | 119.7° |
| C13 | C12 | H12 | 112.2° | 119.6° |
| C12 | C13 | C14 | 134.5° | 120.4° |
| C12 | C13 | H13 | 103.3° | 119.8° |
| C14 | C13 | H13 | 122.2° | 119.8° |
| C13 | C14 | C15 | 125.1° | 117.6° |
| C13 | C14 | O6 | 132.3° | 117.5° |
| C13 | C14 | H14 | 78.2° | 115.9° |
| C15 | C14 | O6 | 60.5° | 57.7° |
| C15 | C14 | H14 | 138.7° | 117.5° |
| C14 | C15 | C16 | 118.0° | 117.7° |
| C14 | C15 | O6 | 58.0° | 57.5° |
| C14 | C15 | H15 | 141.8° | 117.3° |
| O6 | C14 | H14 | 132.2° | 118.2° |
| C14 | O6 | C15 | 61.5° | 64.8° |
| C16 | C15 | O6 | 130.5° | 117.8° |
| C16 | C15 | H15 | 85.0° | 116.0° |
| C15 | C16 | C17 | 119.4° | 109.5° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 108.6° | 109.5° |
| O6 | C15 | H15 | 130.7° | 117.9° |
| C17 | C16 | H161 | 108.6° | 109.4° |
| C17 | C16 | H162 | 108.6° | 109.5° |
| C16 | C17 | C18 | 117.5° | 109.5° |
| C16 | C17 | O1 | 109.8° | 109.3° |
| C16 | C17 | H17 | 102.5° | 109.5° |
| H161 | C16 | H162 | 101.5° | 109.5° |
| C18 | C17 | O1 | 106.0° | 109.5° |
| C18 | C17 | H17 | 106.5° | 109.5° |
| C17 | C18 | H181 | 117.5° | 109.4° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C17 | C18 | H183 | 109.3° | 109.5° |
| O1 | C17 | H17 | 114.8° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.3° | 109.5° |
| H182 | C18 | H183 | 100.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 179.8° | 179.9° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C3 | O3 | 0.1° | 0.0° |
| C1 | C2 | C7 | C6 | 179.5° | 179.9° |
| C1 | C2 | C7 | C8 | 0.4° | 0.2° |
| C2 | C1 | O1 | C17 | 179.8° | 179.3° |
| O1 | C1 | C2 | C3 | 131.4° | 0.3° |
| O1 | C1 | C2 | C7 | 48.6° | 179.8° |
| C1 | O1 | C17 | C16 | 115.8° | 24.3° |
| C1 | O1 | C17 | C18 | 116.3° | 95.6° |
| C1 | O1 | C17 | H17 | 1.0° | 144.3° |
| O2 | C1 | C2 | C3 | 48.4° | 179.6° |
| O2 | C1 | C2 | C7 | 131.6° | 0.3° |
| O2 | C1 | O1 | C17 | 0.0° | 0.6° |
| C2 | C3 | C4 | O3 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.3° |
| C3 | C2 | C7 | C8 | 179.7° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.1° |
| C7 | C2 | C3 | O3 | 179.9° | 179.9° |
| C2 | C7 | C6 | C5 | 0.2° | 0.2° |
| C2 | C7 | C6 | C8 | 179.8° | 179.9° |
| C2 | C7 | C6 | CL1 | 180.0° | 179.8° |
| C2 | C7 | C8 | C9 | 113.7° | 101.9° |
| C2 | C7 | C8 | H81 | 121.0° | 137.9° |
| C2 | C7 | C8 | H82 | 11.6° | 18.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | O4 | 179.9° | 179.9° |
| C4 | C3 | O3 | HO3 | 0.5° | 90.0° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| O3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | O4 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | CL1 | 179.8° | 180.0° |
| C4 | C5 | O4 | HO4 | 180.0° | 90.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | O4 | 0.1° | 0.0° |
| C5 | C6 | C7 | CL1 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.7° |
| C6 | C5 | O4 | HO4 | 0.2° | 90.0° |
| O4 | C5 | C6 | C7 | 179.8° | 179.9° |
| O4 | C5 | C6 | CL1 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 66.1° | 78.1° |
| C6 | C7 | C8 | H81 | 59.1° | 42.0° |
| C6 | C7 | C8 | H82 | 168.6° | 161.7° |
| CL1 | C6 | C7 | C8 | 0.1° | 0.2° |
| C7 | C8 | C9 | H81 | 125.3° | 120.1° |
| C7 | C8 | C9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 114.1° | 119.8° |
| C7 | C8 | C9 | C10 | 34.0° | 130.1° |
| C7 | C8 | C9 | O5 | 144.7° | 49.9° |
| C9 | C8 | H81 | H82 | 114.1° | 119.8° |
| C8 | C9 | C10 | O5 | 178.6° | 180.0° |
| C8 | C9 | C10 | C11 | 60.3° | 5.5° |
| C8 | C9 | C10 | H10 | 119.8° | 174.8° |
| H81 | C8 | C9 | C10 | 159.3° | 109.7° |
| H81 | C8 | C9 | O5 | 19.4° | 70.2° |
| H82 | C8 | C9 | C10 | 91.3° | 10.0° |
| H82 | C8 | C9 | O5 | 90.0° | 170.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 179.7° | 177.9° |
| C9 | C10 | C11 | H11 | 0.3° | 2.1° |
| O5 | C9 | C10 | C11 | 121.1° | 174.6° |
| O5 | C9 | C10 | H10 | 58.9° | 5.2° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 179.9° | 171.5° |
| C10 | C11 | C12 | H12 | 0.1° | 8.7° |
| H10 | C10 | C11 | C12 | 0.3° | 2.3° |
| H10 | C10 | C11 | H11 | 179.6° | 177.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.0° | 1.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.0° |
| H11 | C11 | C12 | C13 | 0.2° | 8.4° |
| H11 | C11 | C12 | H12 | 179.8° | 171.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 22.2° | 80.1° |
| C12 | C13 | C14 | O6 | 102.2° | 146.0° |
| C12 | C13 | C14 | H14 | 120.2° | 66.3° |
| H12 | C12 | C13 | C14 | 180.0° | 179.3° |
| H12 | C12 | C13 | H13 | 0.0° | 0.8° |
| C13 | C14 | C15 | O6 | 123.3° | 106.6° |
| C13 | C14 | C15 | H14 | 115.0° | 145.9° |
| C13 | C14 | O6 | H14 | 117.0° | 146.9° |
| C13 | C14 | C15 | C16 | 114.4° | 146.5° |
| C13 | C14 | C15 | H15 | 6.5° | 0.5° |
| H13 | C13 | C14 | C15 | 157.8° | 100.0° |
| H13 | C13 | C14 | O6 | 77.8° | 34.1° |
| H13 | C13 | C14 | H14 | 59.8° | 113.6° |
| C15 | C14 | O6 | H14 | 130.8° | 106.3° |
| C14 | C15 | C16 | O6 | 70.4° | 65.9° |
| C14 | C15 | C16 | H15 | 147.8° | 146.4° |
| C14 | C15 | O6 | H15 | 133.2° | 106.2° |
| C14 | C15 | C16 | C17 | 121.7° | 160.9° |
| C14 | C15 | C16 | H161 | 3.5° | 79.1° |
| C14 | C15 | C16 | H162 | 113.1° | 40.9° |
| H14 | C14 | C15 | C16 | 0.6° | 0.6° |
| H14 | C14 | C15 | H15 | 121.5° | 145.4° |
| C16 | C15 | O6 | H15 | 125.6° | 147.1° |
| C15 | C16 | C17 | H161 | 125.2° | 120.0° |
| C15 | C16 | C17 | H162 | 125.2° | 120.0° |
| C15 | C16 | H161 | H162 | 114.3° | 120.0° |
| C15 | C16 | C17 | C18 | 48.8° | 6.8° |
| C15 | C16 | C17 | O1 | 72.4° | 113.2° |
| C15 | C16 | C17 | H17 | 165.1° | 126.9° |
| O6 | C15 | C16 | C17 | 167.9° | 133.2° |
| O6 | C15 | C16 | H161 | 66.9° | 13.2° |
| O6 | C15 | C16 | H162 | 42.7° | 106.8° |
| H15 | C15 | C16 | C17 | 26.1° | 14.5° |
| H15 | C15 | C16 | H161 | 151.3° | 134.5° |
| H15 | C15 | C16 | H162 | 99.1° | 105.5° |
| C17 | C16 | H161 | H162 | 114.3° | 120.0° |
| C16 | C17 | C18 | O1 | 123.1° | 119.8° |
| C16 | C17 | C18 | H17 | 114.2° | 120.1° |
| C16 | C17 | O1 | H17 | 114.9° | 119.9° |
| C16 | C17 | C18 | H181 | 180.0° | 67.9° |
| C16 | C17 | C18 | H182 | 54.7° | 172.1° |
| C16 | C17 | C18 | H183 | 54.8° | 52.1° |
| H161 | C16 | C17 | C18 | 174.0° | 113.2° |
| H161 | C16 | C17 | O1 | 52.9° | 126.8° |
| H161 | C16 | C17 | H17 | 69.6° | 6.9° |
| H162 | C16 | C17 | C18 | 76.5° | 126.8° |
| H162 | C16 | C17 | O1 | 162.4° | 6.8° |
| H162 | C16 | C17 | H17 | 39.9° | 113.1° |
| C18 | C17 | O1 | H17 | 117.3° | 120.1° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 115.1° | 120.0° |
| O1 | C17 | C18 | H181 | 56.8° | 52.0° |
| O1 | C17 | C18 | H182 | 177.8° | 68.0° |
| O1 | C17 | C18 | H183 | 68.4° | 171.9° |
| H17 | C17 | C18 | H181 | 65.9° | 172.0° |
| H17 | C17 | C18 | H182 | 59.5° | 52.0° |
| H17 | C17 | C18 | H183 | 168.9° | 68.0° |
| H181 | C18 | H182 | H183 | 115.0° | 120.0° |
