8R8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | O3 | sing | 1.34Å | 1.30Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.46Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.39Å | |
| C9 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C5 | sing | 1.35Å | 1.37Å | |
| C2 | O | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.38Å | |
| C5 | O2 | doub | 1.22Å | 1.21Å | |
| C5 | O1 | sing | 1.34Å | 1.38Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.52Å | |
| 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 | |
| O3 | 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) |
| O4 | C8 | O3 | 123.0° | 120.0° |
| O4 | C8 | C7 | 124.5° | 120.0° |
| O3 | C8 | C7 | 112.5° | 120.0° |
| C8 | O3 | H8 | 109.5° | 117.0° |
| C8 | C7 | C6 | 113.7° | 109.5° |
| C8 | C7 | H3 | 108.4° | 109.5° |
| C8 | C7 | H4 | 108.4° | 109.5° |
| CL | C11 | C10 | 118.8° | 120.0° |
| CL | C11 | C2 | 119.6° | 119.9° |
| C7 | C6 | N | 112.1° | 109.5° |
| C7 | C6 | H1 | 108.8° | 109.5° |
| C7 | C6 | H2 | 108.8° | 109.4° |
| C6 | C7 | H3 | 108.4° | 109.4° |
| C6 | C7 | H4 | 108.4° | 109.5° |
| C6 | N | C9 | 125.7° | 126.3° |
| C6 | N | C5 | 123.5° | 126.3° |
| N | C6 | H1 | 108.8° | 109.5° |
| N | C6 | H2 | 108.8° | 109.5° |
| C11 | C10 | C9 | 117.7° | 119.9° |
| C10 | C11 | C2 | 121.7° | 120.1° |
| C11 | C10 | H5 | 121.1° | 120.1° |
| C10 | C9 | N | 132.7° | 133.3° |
| C10 | C9 | C4 | 121.4° | 120.1° |
| C9 | C10 | H5 | 121.1° | 120.0° |
| C11 | C2 | O | 115.6° | 119.9° |
| C11 | C2 | C3 | 119.3° | 120.2° |
| N | C9 | C4 | 105.8° | 106.6° |
| C9 | N | C5 | 109.4° | 107.4° |
| C9 | C4 | C3 | 120.8° | 119.9° |
| C9 | C4 | O1 | 109.4° | 107.2° |
| N | C5 | O2 | 129.1° | 125.2° |
| N | C5 | O1 | 108.0° | 109.5° |
| O | C2 | C3 | 125.0° | 119.9° |
| C2 | O | C1 | 119.3° | 117.0° |
| C2 | C3 | C4 | 119.1° | 119.8° |
| C2 | C3 | H9 | 120.5° | 120.1° |
| O | C1 | C12 | 105.8° | 109.5° |
| O | C1 | C | 107.8° | 109.5° |
| O | C1 | H10 | 111.1° | 109.5° |
| C14 | C15 | C16 | 117.9° | 119.1° |
| C15 | C14 | C13 | 119.8° | 118.4° |
| C14 | C15 | H7 | 121.0° | 120.5° |
| C15 | C14 | H15 | 120.1° | 120.7° |
| C15 | C16 | N1 | 123.6° | 120.8° |
| C16 | C15 | H7 | 121.0° | 120.4° |
| C15 | C16 | H14 | 118.2° | 119.6° |
| C14 | C13 | C12 | 118.6° | 119.1° |
| C14 | C13 | H6 | 120.7° | 120.4° |
| C13 | C14 | H15 | 120.1° | 120.8° |
| C16 | N1 | C12 | 117.7° | 121.7° |
| N1 | C16 | H14 | 118.2° | 119.6° |
| C3 | C4 | O1 | 129.7° | 132.9° |
| C4 | C3 | H9 | 120.5° | 120.1° |
| C4 | O1 | C5 | 107.3° | 109.2° |
| O2 | C5 | O1 | 122.9° | 125.3° |
| C13 | C12 | N1 | 122.5° | 120.8° |
| C13 | C12 | C1 | 122.7° | 119.6° |
| C12 | C13 | H6 | 120.7° | 120.5° |
| N1 | C12 | C1 | 114.8° | 119.6° |
| C12 | C1 | C | 112.4° | 109.5° |
| C12 | C1 | H10 | 109.9° | 109.4° |
| C | C1 | H10 | 109.9° | 109.4° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C8 | O3 | C7 | 179.4° | 179.9° |
| O4 | C8 | C7 | C6 | 9.7° | 0.1° |
| O4 | C8 | C7 | H3 | 110.9° | 119.9° |
| O4 | C8 | C7 | H4 | 130.4° | 120.0° |
| O4 | C8 | O3 | H8 | 0.0° | 0.1° |
| O3 | C8 | C7 | C6 | 169.7° | 180.0° |
| O3 | C8 | C7 | H3 | 69.7° | 60.0° |
| O3 | C8 | C7 | H4 | 49.0° | 60.1° |
| C8 | C7 | C6 | H3 | 120.6° | 120.0° |
| C8 | C7 | C6 | H4 | 120.6° | 120.0° |
| C8 | C7 | C6 | N | 176.1° | 180.0° |
| C8 | C7 | C6 | H1 | 55.7° | 60.0° |
| C8 | C7 | C6 | H2 | 63.5° | 60.0° |
| C8 | C7 | H3 | H4 | 118.1° | 120.0° |
| C7 | C8 | O3 | H8 | 179.4° | 180.0° |
| CL | C11 | C10 | C2 | 179.7° | 179.2° |
| CL | C11 | C10 | C9 | 179.6° | 180.0° |
| CL | C11 | C2 | O | 5.1° | 0.8° |
| CL | C11 | C2 | C3 | 179.3° | 179.8° |
| CL | C11 | C10 | H5 | 0.4° | 0.8° |
| C7 | C6 | N | H1 | 120.4° | 120.0° |
| C7 | C6 | N | H2 | 120.4° | 120.0° |
| C7 | C6 | N | C9 | 90.8° | 90.0° |
| C7 | C6 | N | C5 | 74.4° | 90.0° |
| C7 | C6 | H1 | H2 | 118.8° | 120.0° |
| C6 | C7 | H3 | H4 | 118.0° | 120.0° |
| C6 | N | C9 | C10 | 15.6° | 0.1° |
| C6 | N | C9 | C5 | 166.9° | 180.0° |
| C6 | N | C9 | C4 | 167.0° | 180.0° |
| C6 | N | C5 | O2 | 9.9° | 0.1° |
| C6 | N | C5 | O1 | 167.4° | 179.8° |
| N | C6 | H1 | H2 | 118.8° | 120.0° |
| N | C6 | C7 | H3 | 63.2° | 60.0° |
| N | C6 | C7 | H4 | 55.5° | 60.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.2° |
| C11 | C10 | C9 | N | 177.7° | 179.4° |
| C11 | C10 | C9 | C4 | 0.6° | 0.5° |
| C10 | C11 | C2 | O | 174.7° | 179.9° |
| C10 | C11 | C2 | C3 | 1.0° | 0.6° |
| C9 | C10 | C11 | C2 | 0.1° | 0.8° |
| C10 | C9 | N | C4 | 177.5° | 179.9° |
| C10 | C9 | N | C5 | 177.5° | 180.0° |
| C10 | C9 | C4 | C3 | 0.1° | 0.1° |
| C10 | C9 | C4 | O1 | 177.8° | 179.8° |
| C11 | C2 | O | C3 | 175.4° | 179.5° |
| C11 | C2 | O | C1 | 162.4° | 175.1° |
| C11 | C2 | C3 | C4 | 1.7° | 0.0° |
| C2 | C11 | C10 | H5 | 179.9° | 179.9° |
| C11 | C2 | C3 | H9 | 178.3° | 179.9° |
| N | C9 | C4 | C3 | 177.7° | 180.0° |
| N | C9 | C4 | O1 | 0.1° | 0.2° |
| C9 | N | C5 | O2 | 177.2° | 179.8° |
| C9 | N | C5 | O1 | 0.1° | 0.2° |
| C9 | N | C6 | H1 | 148.8° | 30.0° |
| C9 | N | C6 | H2 | 29.6° | 150.0° |
| N | C9 | C10 | H5 | 2.3° | 0.2° |
| C4 | C9 | N | C5 | 0.0° | 0.0° |
| C9 | C4 | C3 | C2 | 1.3° | 0.3° |
| C9 | C4 | C3 | O1 | 177.1° | 179.7° |
| C9 | C4 | O1 | C5 | 0.1° | 0.3° |
| C4 | C9 | C10 | H5 | 179.4° | 179.7° |
| C9 | C4 | C3 | H9 | 178.7° | 179.8° |
| N | C5 | O1 | C4 | 0.1° | 0.3° |
| N | C5 | O2 | O1 | 176.9° | 179.6° |
| C5 | N | C6 | H1 | 46.0° | 150.0° |
| C5 | N | C6 | H2 | 165.2° | 30.0° |
| O | C2 | C3 | C4 | 173.5° | 179.5° |
| C2 | O | C1 | C12 | 149.7° | 155.1° |
| C2 | O | C1 | C | 89.9° | 84.8° |
| O | C2 | C3 | H9 | 6.5° | 0.4° |
| C2 | O | C1 | H10 | 30.5° | 35.2° |
| C3 | C2 | O | C1 | 22.2° | 5.4° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 178.4° | 180.0° |
| O | C1 | C12 | C13 | 81.2° | 115.0° |
| O | C1 | C12 | N1 | 97.6° | 65.0° |
| O | C1 | C12 | C | 117.4° | 120.1° |
| O | C1 | C12 | H10 | 119.9° | 120.0° |
| O | C1 | C | H10 | 121.1° | 120.0° |
| O | C1 | C | H11 | 180.0° | 60.0° |
| O | C1 | C | H12 | 60.0° | 59.9° |
| O | C1 | C | H13 | 60.0° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | N1 | 1.3° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C15 | C16 | H14 | 178.7° | 179.9° |
| C16 | C15 | C14 | C13 | 1.3° | 0.0° |
| C15 | C16 | N1 | H14 | 180.0° | 179.9° |
| C15 | C16 | N1 | C12 | 0.0° | 0.0° |
| C16 | C15 | C14 | H15 | 178.7° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | N1 | 1.2° | 0.0° |
| C14 | C13 | C12 | C1 | 177.5° | 180.0° |
| C13 | C14 | C15 | H7 | 178.7° | 179.9° |
| C16 | N1 | C12 | C13 | 1.3° | 0.0° |
| C16 | N1 | C12 | C1 | 177.5° | 180.0° |
| N1 | C16 | C15 | H7 | 178.7° | 180.0° |
| C3 | C4 | O1 | C5 | 177.5° | 179.9° |
| C4 | O1 | C5 | O2 | 177.3° | 180.0° |
| O1 | C4 | C3 | H9 | 1.6° | 0.1° |
| C13 | C12 | N1 | C1 | 178.8° | 180.0° |
| C13 | C12 | C1 | C | 36.2° | 125.0° |
| C13 | C12 | C1 | H10 | 158.9° | 5.0° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| N1 | C12 | C1 | C | 145.1° | 55.0° |
| N1 | C12 | C13 | H6 | 178.8° | 180.0° |
| N1 | C12 | C1 | H10 | 22.4° | 175.0° |
| C12 | N1 | C16 | H14 | 180.0° | 179.9° |
| C12 | C1 | C | H10 | 122.7° | 119.9° |
| C1 | C12 | C13 | H6 | 2.5° | 0.0° |
| C12 | C1 | C | H11 | 63.8° | 60.1° |
| C12 | C1 | C | H12 | 56.2° | 180.0° |
| C12 | C1 | C | H13 | 176.2° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C6 | C7 | H3 | 176.3° | 60.0° |
| H1 | C6 | C7 | H4 | 64.9° | NaN° |
| H2 | C6 | C7 | H3 | 57.1° | 180.0° |
| H2 | C6 | C7 | H4 | 175.8° | 60.0° |
| H6 | C13 | C14 | H15 | 0.1° | 0.1° |
| H7 | C15 | C16 | H14 | 1.3° | 0.1° |
| H7 | C15 | C14 | H15 | 1.3° | 0.0° |
| H10 | C1 | C | H11 | 58.9° | 180.0° |
| H10 | C1 | C | H12 | 178.9° | 60.1° |
| H10 | C1 | C | H13 | 61.1° | 59.9° |
| H11 | C | H12 | H13 | 120.0° | 120.1° |
