88R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.38Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C13 | O15 | sing | 1.34Å | 1.33Å | |
| C16 | O17 | doub | 1.21Å | 1.21Å | |
| C16 | O18 | sing | 1.34Å | 1.34Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 117.9° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 124.5° | 120.1° |
| O2 | C3 | C8 | 115.4° | 120.1° |
| C4 | C3 | C8 | 120.1° | 119.8° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C3 | C8 | C7 | 119.6° | 119.9° |
| C3 | C8 | O9 | 115.9° | 120.1° |
| C4 | C5 | C6 | 120.6° | 120.2° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C5 | C6 | C11 | 121.3° | 120.0° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C7 | C6 | C11 | 118.9° | 119.9° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C6 | C11 | C12 | 112.8° | 109.5° |
| C6 | C11 | H111 | 108.6° | 109.5° |
| C6 | C11 | H112 | 108.7° | 109.5° |
| C7 | C8 | O9 | 124.5° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C8 | O9 | C10 | 118.0° | 117.0° |
| O9 | C10 | H101 | 109.5° | 109.5° |
| O9 | C10 | H102 | 109.5° | 109.4° |
| O9 | C10 | H103 | 109.5° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C11 | C12 | C16 | 112.3° | 109.4° |
| C12 | C11 | H111 | 108.6° | 109.4° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C11 | C12 | H12 | 107.1° | 109.5° |
| C13 | C12 | C16 | 111.8° | 109.5° |
| C12 | C13 | O14 | 120.7° | 120.0° |
| C12 | C13 | O15 | 113.9° | 120.0° |
| C13 | C12 | H12 | 107.6° | 109.4° |
| C12 | C16 | O17 | 122.1° | 120.0° |
| C12 | C16 | O18 | 113.8° | 120.0° |
| C16 | C12 | H12 | 107.3° | 109.5° |
| O14 | C13 | O15 | 125.5° | 120.0° |
| C13 | O15 | H15 | 109.5° | 117.0° |
| O17 | C16 | O18 | 124.2° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 39.5° | 0.0° |
| C1 | O2 | C3 | C8 | 139.7° | 179.7° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 179.1° | 179.7° |
| O2 | C3 | C4 | C5 | 178.8° | 180.0° |
| O2 | C3 | C8 | C7 | 178.7° | 179.7° |
| O2 | C3 | C8 | O9 | 0.5° | 0.0° |
| C3 | O2 | C1 | H11C | 180.0° | 180.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 1.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.5° |
| C4 | C3 | C8 | O9 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C8 | C3 | C4 | C5 | 0.3° | 0.3° |
| C3 | C8 | C7 | C6 | 1.0° | 0.5° |
| C3 | C8 | C7 | O9 | 179.2° | 179.8° |
| C3 | C8 | O9 | C10 | 163.4° | 180.0° |
| C8 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | C8 | C7 | H7 | 179.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.8° | 0.0° |
| C4 | C5 | C6 | C11 | 178.7° | 180.0° |
| C5 | C6 | C7 | C11 | 176.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.7° | 0.3° |
| C5 | C6 | C11 | C12 | 114.0° | 91.0° |
| C6 | C5 | C4 | H4 | 178.7° | 180.0° |
| C5 | C6 | C7 | H7 | 177.4° | 180.0° |
| C5 | C6 | C11 | H111 | 6.5° | 149.0° |
| C5 | C6 | C11 | H112 | 125.5° | 29.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | O9 | 178.1° | 179.7° |
| C7 | C6 | C11 | C12 | 61.9° | 88.9° |
| C7 | C6 | C5 | H5 | 177.2° | 180.0° |
| C7 | C6 | C11 | H111 | 177.6° | 31.1° |
| C7 | C6 | C11 | H112 | 58.6° | 151.0° |
| C11 | C6 | C7 | C8 | 178.6° | 179.7° |
| C6 | C11 | C12 | H111 | 120.5° | 120.0° |
| C6 | C11 | C12 | H112 | 120.5° | 120.0° |
| C6 | C11 | C12 | C13 | 71.0° | 174.1° |
| C6 | C11 | C12 | C16 | 163.4° | 65.9° |
| C11 | C6 | C5 | H5 | 1.4° | 0.0° |
| C11 | C6 | C7 | H7 | 1.4° | 0.0° |
| C6 | C11 | H111 | H112 | 118.5° | 120.0° |
| C6 | C11 | C12 | H12 | 45.8° | 54.1° |
| C7 | C8 | O9 | C10 | 15.8° | 0.3° |
| O9 | C8 | C7 | H7 | 1.8° | 0.0° |
| C8 | O9 | C10 | H101 | 180.0° | 180.0° |
| C8 | O9 | C10 | H102 | 60.0° | 60.0° |
| C8 | O9 | C10 | H103 | 60.0° | 60.0° |
| O9 | C10 | H101 | H102 | 120.0° | 120.0° |
| O9 | C10 | H101 | H103 | 120.0° | 120.0° |
| O9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | C12 | C13 | C16 | 125.8° | 120.0° |
| C11 | C12 | C13 | H12 | 116.6° | 120.0° |
| C11 | C12 | C16 | H12 | 117.5° | 120.0° |
| C11 | C12 | C13 | O14 | 30.4° | 0.0° |
| C11 | C12 | C13 | O15 | 149.0° | 180.0° |
| C11 | C12 | C16 | O17 | 103.5° | 58.4° |
| C11 | C12 | C16 | O18 | 77.1° | 121.6° |
| C12 | C11 | H111 | H112 | 118.4° | 120.0° |
| C13 | C12 | C16 | H12 | 117.8° | 120.0° |
| C12 | C13 | O14 | O15 | 179.2° | 180.0° |
| C13 | C12 | C16 | O17 | 21.3° | 61.6° |
| C13 | C12 | C16 | O18 | 158.2° | 118.4° |
| C13 | C12 | C11 | H111 | 49.5° | 54.1° |
| C13 | C12 | C11 | H112 | 168.4° | 65.9° |
| C12 | C13 | O15 | H15 | 179.3° | 180.0° |
| C16 | C12 | C13 | O14 | 95.4° | 120.0° |
| C16 | C12 | C13 | O15 | 85.2° | 60.0° |
| C12 | C16 | O17 | O18 | 179.4° | 180.0° |
| C16 | C12 | C11 | H111 | 76.1° | 174.0° |
| C16 | C12 | C11 | H112 | 42.9° | 54.1° |
| C12 | C16 | O18 | H18 | 179.4° | 180.0° |
| O14 | C13 | C12 | H12 | 146.9° | 120.0° |
| O14 | C13 | O15 | H15 | 0.0° | 0.0° |
| O15 | C13 | C12 | H12 | 32.4° | 60.0° |
| O17 | C16 | C12 | H12 | 139.0° | 178.4° |
| O17 | C16 | O18 | H18 | 0.0° | 0.0° |
| O18 | C16 | C12 | H12 | 40.4° | 1.5° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
| H111 | C11 | C12 | H12 | 166.3° | 65.9° |
| H112 | C11 | C12 | H12 | 74.7° | 174.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
