8RB
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 | 1.30Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C11 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N | doub | 1.30Å | 1.28Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N | O1 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C1 | sing | 1.51Å | 1.51Å | |
| 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 | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | O2 | 123.5° | 120.0° |
| O3 | C8 | C7 | 124.5° | 120.0° |
| CL | C11 | C10 | 118.9° | 119.8° |
| CL | C11 | C2 | 119.3° | 119.7° |
| O2 | C8 | C7 | 112.0° | 120.0° |
| C8 | O2 | H7 | 109.5° | 117.0° |
| C8 | C7 | C6 | 115.1° | 109.5° |
| C8 | C7 | H3 | 108.0° | 109.4° |
| C8 | C7 | H4 | 108.0° | 109.4° |
| C11 | C10 | C9 | 118.5° | 119.9° |
| C10 | C11 | C2 | 121.7° | 120.4° |
| C11 | C10 | H5 | 120.7° | 120.1° |
| C10 | C9 | C5 | 137.5° | 133.6° |
| C10 | C9 | C4 | 119.0° | 120.0° |
| C9 | C10 | H5 | 120.7° | 120.1° |
| C7 | C6 | C5 | 107.8° | 109.5° |
| C7 | C6 | H1 | 109.9° | 109.5° |
| C7 | C6 | H2 | 109.9° | 109.5° |
| C6 | C7 | H3 | 108.1° | 109.5° |
| C6 | C7 | H4 | 108.0° | 109.5° |
| C6 | C5 | C9 | 123.9° | 126.3° |
| C6 | C5 | N | 124.8° | 126.3° |
| C5 | C6 | H1 | 109.9° | 109.4° |
| C5 | C6 | H2 | 109.9° | 109.5° |
| C11 | C2 | O | 115.5° | 119.8° |
| C11 | C2 | C3 | 119.9° | 120.5° |
| C5 | C9 | C4 | 103.3° | 106.4° |
| C9 | C5 | N | 111.3° | 107.4° |
| C9 | C4 | C3 | 123.4° | 119.5° |
| C9 | C4 | O1 | 109.8° | 107.1° |
| C5 | N | O1 | 108.1° | 109.7° |
| O | C2 | C3 | 124.6° | 119.8° |
| C2 | O | C1 | 119.2° | 117.0° |
| C2 | C3 | C4 | 117.5° | 119.8° |
| C2 | C3 | H8 | 121.3° | 120.1° |
| O | C1 | C12 | 107.1° | 109.5° |
| O | C1 | C | 108.1° | 109.5° |
| O | C1 | H9 | 110.7° | 109.4° |
| C16 | C15 | C14 | 121.8° | 120.0° |
| C16 | C15 | N1 | 116.2° | 120.1° |
| C15 | C16 | H13 | 109.5° | 109.4° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.4° | 109.5° |
| C14 | C15 | N1 | 122.0° | 119.9° |
| C15 | C14 | C13 | 119.1° | 117.9° |
| C15 | C14 | H16 | 120.4° | 121.0° |
| C15 | N1 | N2 | 120.1° | 122.2° |
| C14 | C13 | C12 | 116.0° | 118.0° |
| C14 | C13 | H6 | 122.0° | 121.0° |
| C13 | C14 | H16 | 120.5° | 121.0° |
| N1 | N2 | C12 | 120.2° | 122.2° |
| C3 | C4 | O1 | 126.7° | 133.4° |
| C4 | C3 | H8 | 121.2° | 120.1° |
| C4 | O1 | N | 107.4° | 109.3° |
| C13 | C12 | N2 | 122.6° | 119.8° |
| C13 | C12 | C1 | 122.8° | 120.1° |
| C12 | C13 | H6 | 122.0° | 121.0° |
| N2 | C12 | C1 | 114.2° | 120.0° |
| C12 | C1 | C | 111.9° | 109.5° |
| C12 | C1 | H9 | 109.6° | 109.4° |
| C | C1 | H9 | 109.4° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | O2 | C7 | 179.7° | 180.0° |
| O3 | C8 | C7 | C6 | 1.7° | 0.0° |
| O3 | C8 | C7 | H3 | 119.2° | 120.0° |
| O3 | C8 | C7 | H4 | 122.5° | 120.0° |
| O3 | C8 | O2 | H7 | 0.0° | 0.0° |
| CL | C11 | C10 | C2 | 179.2° | 179.1° |
| CL | C11 | C10 | C9 | 178.1° | 180.0° |
| CL | C11 | C2 | O | 2.1° | 1.0° |
| CL | C11 | C2 | C3 | 179.4° | 179.7° |
| CL | C11 | C10 | H5 | 1.9° | 0.9° |
| O2 | C8 | C7 | C6 | 178.7° | 180.0° |
| O2 | C8 | C7 | H3 | 60.5° | 60.0° |
| O2 | C8 | C7 | H4 | 57.8° | 60.0° |
| C8 | C7 | C6 | H3 | 120.8° | 120.0° |
| C8 | C7 | C6 | H4 | 120.8° | 119.9° |
| C8 | C7 | C6 | C5 | 172.8° | NaN° |
| C8 | C7 | C6 | H1 | 67.5° | 60.0° |
| C8 | C7 | C6 | H2 | 53.0° | 60.0° |
| C8 | C7 | H3 | H4 | 117.4° | 119.9° |
| C7 | C8 | O2 | H7 | 179.7° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.1° |
| C11 | C10 | C9 | C5 | 175.7° | 179.3° |
| C11 | C10 | C9 | C4 | 2.0° | 0.6° |
| C10 | C11 | C2 | O | 177.1° | 180.0° |
| C10 | C11 | C2 | C3 | 0.2° | 0.7° |
| C10 | C9 | C5 | C6 | 8.1° | 0.1° |
| C9 | C10 | C11 | C2 | 1.0° | 0.9° |
| C10 | C9 | C5 | C4 | 174.3° | 179.9° |
| C10 | C9 | C5 | N | 173.9° | 179.9° |
| C10 | C9 | C4 | C3 | 1.9° | 0.1° |
| C10 | C9 | C4 | O1 | 175.2° | 179.8° |
| C7 | C6 | C5 | H1 | 119.7° | 120.0° |
| C7 | C6 | C5 | H2 | 119.7° | 120.0° |
| C7 | C6 | C5 | C9 | 106.3° | 90.0° |
| C7 | C6 | C5 | N | 71.5° | 89.9° |
| C7 | C6 | H1 | H2 | 120.7° | 120.0° |
| C6 | C7 | H3 | H4 | 117.4° | 120.1° |
| C6 | C5 | C9 | N | 178.0° | 180.0° |
| C6 | C5 | C9 | C4 | 177.6° | 179.8° |
| C6 | C5 | N | O1 | 177.7° | 180.0° |
| C5 | C6 | H1 | H2 | 120.8° | 120.0° |
| C5 | C6 | C7 | H3 | 51.9° | 60.0° |
| C5 | C6 | C7 | H4 | 66.4° | 60.1° |
| C11 | C2 | O | C3 | 177.1° | 179.3° |
| C11 | C2 | O | C1 | 169.3° | 173.9° |
| C11 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C11 | C10 | H5 | 179.0° | 180.0° |
| C11 | C2 | C3 | H8 | 179.6° | 180.0° |
| C5 | C9 | C4 | C3 | 177.5° | 180.0° |
| C5 | C9 | C4 | O1 | 0.5° | 0.3° |
| C9 | C5 | N | O1 | 0.3° | 0.0° |
| C9 | C5 | C6 | H1 | 134.0° | 29.9° |
| C9 | C5 | C6 | H2 | 13.5° | 150.0° |
| C5 | C9 | C10 | H5 | 4.3° | 0.3° |
| C4 | C9 | C5 | N | 0.5° | 0.2° |
| C9 | C4 | C3 | C2 | 0.6° | 0.3° |
| C9 | C4 | C3 | O1 | 176.6° | 179.6° |
| C9 | C4 | O1 | N | 0.3° | 0.3° |
| C4 | C9 | C10 | H5 | 178.0° | 179.6° |
| C9 | C4 | C3 | H8 | 179.4° | 179.6° |
| C5 | N | O1 | C4 | 0.0° | 0.2° |
| N | C5 | C6 | H1 | 48.2° | 150.1° |
| N | C5 | C6 | H2 | 168.8° | 30.1° |
| O | C2 | C3 | C4 | 176.6° | 179.3° |
| C2 | O | C1 | C12 | 149.1° | 155.0° |
| C2 | O | C1 | C | 90.1° | 85.0° |
| O | C2 | C3 | H8 | 3.4° | 0.7° |
| C2 | O | C1 | H9 | 29.7° | 35.0° |
| C3 | C2 | O | C1 | 13.6° | 5.4° |
| C2 | C3 | C4 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 175.9° | 180.0° |
| O | C1 | C12 | C13 | 83.7° | 114.9° |
| O | C1 | C12 | N2 | 90.1° | 65.0° |
| O | C1 | C12 | C | 118.3° | 120.1° |
| O | C1 | C12 | H9 | 120.1° | 119.9° |
| O | C1 | C | H9 | 120.6° | 120.0° |
| O | C1 | C | H10 | 180.0° | 180.0° |
| O | C1 | C | H11 | 60.0° | 60.0° |
| O | C1 | C | H12 | 60.0° | 60.0° |
| C16 | C15 | C14 | N1 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 179.5° | 180.0° |
| C16 | C15 | N1 | N2 | 179.9° | 180.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | H16 | 0.5° | 0.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C14 | C15 | N1 | N2 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H6 | 179.5° | 180.0° |
| C14 | C15 | C16 | H13 | 179.7° | 90.0° |
| C14 | C15 | C16 | H14 | 59.7° | 150.0° |
| C14 | C15 | C16 | H15 | 60.3° | 30.0° |
| N1 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | N1 | N2 | C12 | 0.3° | 0.0° |
| N1 | C15 | C16 | H13 | 0.0° | 90.0° |
| N1 | C15 | C16 | H14 | 120.0° | 30.0° |
| N1 | C15 | C16 | H15 | 120.0° | 150.0° |
| N1 | C15 | C14 | H16 | 179.2° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | N2 | 0.2° | 0.1° |
| C14 | C13 | C12 | C1 | 173.4° | 180.0° |
| N1 | N2 | C12 | C13 | 0.6° | 0.1° |
| N1 | N2 | C12 | C1 | 174.4° | 180.0° |
| C3 | C4 | O1 | N | 177.3° | 180.0° |
| O1 | C4 | C3 | H8 | 4.1° | 0.0° |
| C13 | C12 | N2 | C1 | 173.8° | 179.9° |
| C13 | C12 | C1 | C | 34.6° | 125.0° |
| C13 | C12 | C1 | H9 | 156.2° | 5.0° |
| C12 | C13 | C14 | H16 | 179.5° | 180.0° |
| N2 | C12 | C1 | C | 151.6° | 55.1° |
| N2 | C12 | C13 | H6 | 179.8° | 180.0° |
| N2 | C12 | C1 | H9 | 30.1° | 175.1° |
| C12 | C1 | C | H9 | 121.6° | 120.0° |
| C1 | C12 | C13 | H6 | 6.6° | 0.1° |
| C12 | C1 | C | H10 | 62.3° | 60.0° |
| C12 | C1 | C | H11 | 57.7° | 60.1° |
| C12 | C1 | C | H12 | 177.7° | 180.0° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| H1 | C6 | C7 | H3 | 171.7° | 180.0° |
| H1 | C6 | C7 | H4 | 53.4° | 59.9° |
| H2 | C6 | C7 | H3 | 67.8° | 60.0° |
| H2 | C6 | C7 | H4 | 173.9° | 179.9° |
| H6 | C13 | C14 | H16 | 0.5° | 0.0° |
| H9 | C1 | C | H10 | 59.4° | 60.0° |
| H9 | C1 | C | H11 | 179.4° | 179.9° |
| H9 | C1 | C | H12 | 60.6° | 60.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
| H13 | C16 | H14 | H15 | 120.0° | 120.0° |
