8R5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.22Å | |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| C8 | O2 | sing | 1.34Å | 1.32Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C11 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N | doub | 1.30Å | 1.28Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.51Å | |
| N | O1 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | O2 | 123.0° | 120.0° |
| O3 | C8 | C7 | 124.9° | 120.0° |
| CL | C11 | C10 | 118.9° | 119.8° |
| CL | C11 | C2 | 119.3° | 119.7° |
| O2 | C8 | C7 | 112.2° | 120.0° |
| C8 | O2 | H8 | 109.5° | 117.0° |
| C8 | C7 | C6 | 115.7° | 109.5° |
| C8 | C7 | H3 | 107.9° | 109.5° |
| C8 | C7 | H4 | 107.9° | 109.5° |
| C11 | C10 | C9 | 118.7° | 119.8° |
| C10 | C11 | C2 | 121.7° | 120.5° |
| C11 | C10 | H5 | 120.7° | 120.0° |
| C10 | C9 | C5 | 134.9° | 133.6° |
| C10 | C9 | C4 | 119.0° | 120.0° |
| C9 | C10 | H5 | 120.6° | 120.1° |
| C7 | C6 | C5 | 107.7° | 109.5° |
| C7 | C6 | H1 | 109.9° | 109.4° |
| C7 | C6 | H2 | 109.9° | 109.5° |
| C6 | C7 | H3 | 107.9° | 109.4° |
| C6 | C7 | H4 | 107.9° | 109.5° |
| C6 | C5 | C9 | 123.1° | 126.3° |
| C6 | C5 | N | 126.9° | 126.3° |
| C5 | C6 | H1 | 110.0° | 109.5° |
| C5 | C6 | H2 | 110.0° | 109.5° |
| C11 | C2 | O | 115.4° | 119.8° |
| C11 | C2 | C3 | 119.8° | 120.4° |
| C5 | C9 | C4 | 106.1° | 106.4° |
| C9 | C5 | N | 110.0° | 107.5° |
| C9 | C4 | C3 | 123.5° | 119.5° |
| C9 | C4 | O1 | 107.4° | 107.1° |
| C5 | N | O1 | 108.0° | 109.7° |
| O | C2 | C3 | 124.7° | 119.7° |
| C2 | O | C1 | 119.4° | 117.0° |
| C2 | C3 | C4 | 117.3° | 119.8° |
| C2 | C3 | H9 | 121.4° | 120.1° |
| O | C1 | C12 | 107.0° | 109.4° |
| O | C1 | C | 107.7° | 109.5° |
| O | C1 | H10 | 110.7° | 109.5° |
| C14 | C15 | C16 | 118.1° | 119.1° |
| C15 | C14 | C13 | 119.7° | 118.4° |
| C14 | C15 | H7 | 120.9° | 120.4° |
| C15 | C14 | H15 | 120.1° | 120.8° |
| C15 | C16 | N1 | 123.6° | 120.8° |
| C16 | C15 | H7 | 121.0° | 120.5° |
| C15 | C16 | H14 | 118.2° | 119.6° |
| C14 | C13 | C12 | 118.5° | 119.1° |
| C14 | C13 | H6 | 120.7° | 120.4° |
| C13 | C14 | H15 | 120.2° | 120.8° |
| C16 | N1 | C12 | 117.5° | 121.8° |
| N1 | C16 | H14 | 118.2° | 119.6° |
| C13 | C12 | N1 | 122.6° | 120.8° |
| C13 | C12 | C1 | 122.7° | 119.6° |
| C12 | C13 | H6 | 120.8° | 120.4° |
| C3 | C4 | O1 | 129.0° | 133.4° |
| C4 | C3 | H9 | 121.4° | 120.1° |
| C4 | O1 | N | 108.5° | 109.3° |
| N1 | C12 | C1 | 114.4° | 119.6° |
| C12 | C1 | C | 112.5° | 109.5° |
| C12 | C1 | H10 | 109.5° | 109.4° |
| C | C1 | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | O2 | C7 | 179.7° | 179.9° |
| O3 | C8 | C7 | C6 | 12.1° | 0.0° |
| O3 | C8 | C7 | H3 | 108.9° | 120.0° |
| O3 | C8 | C7 | H4 | 133.0° | 119.9° |
| O3 | C8 | O2 | H8 | 0.0° | 0.1° |
| CL | C11 | C10 | C2 | 176.6° | 179.1° |
| CL | C11 | C10 | C9 | 176.4° | 180.0° |
| CL | C11 | C2 | O | 2.1° | 1.0° |
| CL | C11 | C2 | C3 | 176.6° | 179.7° |
| CL | C11 | C10 | H5 | 3.6° | 0.9° |
| O2 | C8 | C7 | C6 | 168.2° | 180.0° |
| O2 | C8 | C7 | H3 | 70.9° | 60.1° |
| O2 | C8 | C7 | H4 | 47.3° | 60.0° |
| C8 | C7 | C6 | H3 | 120.9° | 120.0° |
| C8 | C7 | C6 | H4 | 120.9° | 120.0° |
| C8 | C7 | C6 | C5 | 176.7° | NaN° |
| C8 | C7 | C6 | H1 | 56.9° | 60.0° |
| C8 | C7 | C6 | H2 | 63.6° | 60.0° |
| C8 | C7 | H3 | H4 | 117.1° | 120.0° |
| C7 | C8 | O2 | H8 | 179.7° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.1° |
| C11 | C10 | C9 | C5 | 178.1° | 179.4° |
| C11 | C10 | C9 | C4 | 0.6° | 0.6° |
| C10 | C11 | C2 | O | 178.7° | 180.0° |
| C10 | C11 | C2 | C3 | 0.0° | 0.6° |
| C10 | C9 | C5 | C6 | 4.7° | 0.1° |
| C9 | C10 | C11 | C2 | 0.2° | 0.9° |
| C10 | C9 | C5 | C4 | 177.8° | 180.0° |
| C10 | C9 | C5 | N | 176.8° | 179.9° |
| C10 | C9 | C4 | C3 | 0.9° | 0.0° |
| C10 | C9 | C4 | O1 | 177.0° | 179.8° |
| C7 | C6 | C5 | H1 | 119.7° | 120.0° |
| C7 | C6 | C5 | H2 | 119.7° | 120.0° |
| C7 | C6 | C5 | C9 | 96.7° | 90.1° |
| C7 | C6 | C5 | N | 81.5° | 90.0° |
| C7 | C6 | H1 | H2 | 120.8° | 120.0° |
| C6 | C7 | H3 | H4 | 117.1° | 120.0° |
| C6 | C5 | C9 | N | 178.5° | 180.0° |
| C6 | C5 | C9 | C4 | 177.5° | 179.8° |
| C6 | C5 | N | O1 | 178.1° | 180.0° |
| C5 | C6 | H1 | H2 | 120.9° | 120.0° |
| C5 | C6 | C7 | H3 | 62.4° | 60.0° |
| C5 | C6 | C7 | H4 | 55.8° | 60.0° |
| C11 | C2 | O | C3 | 178.6° | 179.3° |
| C11 | C2 | O | C1 | 170.6° | 173.9° |
| C11 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C11 | C10 | H5 | 179.8° | 180.0° |
| C11 | C2 | C3 | H9 | 179.7° | 180.0° |
| C5 | C9 | C4 | C3 | 179.1° | 180.0° |
| C5 | C9 | C4 | O1 | 1.2° | 0.3° |
| C9 | C5 | N | O1 | 0.4° | 0.1° |
| C9 | C5 | C6 | H1 | 143.5° | 29.9° |
| C9 | C5 | C6 | H2 | 23.0° | 149.9° |
| C5 | C9 | C10 | H5 | 1.9° | 0.3° |
| C4 | C9 | C5 | N | 1.0° | 0.1° |
| C9 | C4 | C3 | C2 | 0.7° | 0.3° |
| C9 | C4 | C3 | O1 | 177.4° | 179.6° |
| C9 | C4 | O1 | N | 1.0° | 0.3° |
| C4 | C9 | C10 | H5 | 179.4° | 179.7° |
| C9 | C4 | C3 | H9 | 179.3° | 179.6° |
| C5 | N | O1 | C4 | 0.4° | 0.3° |
| N | C5 | C6 | H1 | 38.2° | 150.1° |
| N | C5 | C6 | H2 | 158.8° | 30.1° |
| O | C2 | C3 | C4 | 178.8° | 179.3° |
| C2 | O | C1 | C12 | 153.3° | 154.9° |
| C2 | O | C1 | C | 85.5° | 85.0° |
| O | C2 | C3 | H9 | 1.2° | 0.7° |
| C2 | O | C1 | H10 | 34.1° | 35.0° |
| C3 | C2 | O | C1 | 10.8° | 5.4° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 176.7° | 179.9° |
| O | C1 | C12 | C13 | 84.5° | 115.0° |
| O | C1 | C12 | N1 | 90.5° | 65.1° |
| O | C1 | C12 | C | 118.1° | 120.0° |
| O | C1 | C12 | H10 | 120.0° | 119.9° |
| O | C1 | C | H10 | 120.5° | 120.0° |
| O | C1 | C | H11 | 180.0° | 60.0° |
| O | C1 | C | H12 | 60.0° | 60.0° |
| O | C1 | C | H13 | 60.0° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | N1 | 0.5° | 0.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.0° |
| C15 | C14 | C13 | H6 | 179.1° | 180.0° |
| C14 | C15 | C16 | H14 | 179.5° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | C16 | N1 | H14 | 180.0° | 180.0° |
| C15 | C16 | N1 | C12 | 0.5° | 0.0° |
| C16 | C15 | C14 | H15 | 178.8° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | N1 | 0.2° | 0.0° |
| C14 | C13 | C12 | C1 | 174.8° | 180.0° |
| C13 | C14 | C15 | H7 | 178.8° | 180.0° |
| C16 | N1 | C12 | C13 | 0.8° | 0.0° |
| C16 | N1 | C12 | C1 | 175.9° | 179.9° |
| N1 | C16 | C15 | H7 | 179.5° | 180.0° |
| C13 | C12 | N1 | C1 | 175.0° | 179.9° |
| C13 | C12 | C1 | C | 33.6° | 125.0° |
| C13 | C12 | C1 | H10 | 155.5° | 4.9° |
| C12 | C13 | C14 | H15 | 179.1° | 180.0° |
| C3 | C4 | O1 | N | 178.8° | 180.0° |
| O1 | C4 | C3 | H9 | 3.3° | 0.0° |
| N1 | C12 | C1 | C | 151.4° | 54.9° |
| N1 | C12 | C13 | H6 | 179.9° | 180.0° |
| N1 | C12 | C1 | H10 | 29.5° | 175.0° |
| C12 | N1 | C16 | H14 | 179.5° | 180.0° |
| C12 | C1 | C | H10 | 121.9° | 120.0° |
| C1 | C12 | C13 | H6 | 5.2° | 0.1° |
| C12 | C1 | C | H11 | 62.4° | 60.0° |
| C12 | C1 | C | H12 | 57.6° | 180.0° |
| C12 | C1 | C | H13 | 177.6° | 60.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C6 | C7 | H3 | 177.8° | 180.0° |
| H1 | C6 | C7 | H4 | 64.0° | 60.0° |
| H2 | C6 | C7 | H3 | 57.3° | 60.0° |
| H2 | C6 | C7 | H4 | 175.5° | 180.0° |
| H6 | C13 | C14 | H15 | 0.9° | 0.0° |
| H7 | C15 | C16 | H14 | 0.6° | 0.0° |
| H7 | C15 | C14 | H15 | 1.2° | 0.1° |
| H10 | C1 | C | H11 | 59.6° | NaN° |
| H10 | C1 | C | H12 | 179.5° | 60.0° |
| H10 | C1 | C | H13 | 60.5° | 60.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
