8EQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | O3 | sing | 1.34Å | 1.31Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 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 | 1.40Å | |
| C9 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C5 | sing | 1.35Å | 1.36Å | |
| C2 | O | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.44Å | |
| 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 | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| 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 | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C8 | O3 | 123.8° | 120.0° |
| O4 | C8 | C7 | 123.8° | 120.0° |
| O3 | C8 | C7 | 112.3° | 120.0° |
| C8 | O3 | H12 | 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° | 119.9° |
| CL | C11 | C2 | 119.4° | 119.9° |
| C7 | C6 | N | 111.6° | 109.5° |
| C7 | C6 | H1 | 108.9° | 109.5° |
| C7 | C6 | H2 | 108.9° | 109.4° |
| C6 | C7 | H3 | 108.4° | 109.4° |
| C6 | C7 | H4 | 108.4° | 109.5° |
| C6 | N | C9 | 125.0° | 126.2° |
| C6 | N | C5 | 122.5° | 126.3° |
| N | C6 | H1 | 108.9° | 109.5° |
| N | C6 | H2 | 108.9° | 109.5° |
| C11 | C10 | C9 | 117.5° | 119.9° |
| C10 | C11 | C2 | 121.8° | 120.1° |
| C11 | C10 | H5 | 121.3° | 120.0° |
| C10 | C9 | N | 133.1° | 133.3° |
| C10 | C9 | C4 | 121.0° | 120.1° |
| C9 | C10 | H5 | 121.2° | 120.1° |
| C11 | C2 | O | 115.8° | 119.9° |
| C11 | C2 | C3 | 119.7° | 120.2° |
| N | C9 | C4 | 105.8° | 106.6° |
| C9 | N | C5 | 109.4° | 107.5° |
| C9 | C4 | C3 | 121.4° | 119.8° |
| C9 | C4 | O1 | 109.4° | 107.3° |
| N | C5 | O2 | 129.1° | 125.3° |
| N | C5 | O1 | 108.0° | 109.5° |
| O | C2 | C3 | 124.4° | 119.9° |
| C2 | O | C1 | 121.1° | 117.0° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| C2 | C3 | H11 | 120.7° | 120.0° |
| O | C1 | C | 106.0° | 109.5° |
| O | C1 | H6 | 110.3° | 109.5° |
| O | C1 | H7 | 110.3° | 109.5° |
| C3 | C4 | O1 | 129.3° | 132.9° |
| C4 | C3 | H11 | 120.7° | 120.1° |
| C4 | O1 | C5 | 107.4° | 109.2° |
| O2 | C5 | O1 | 122.9° | 125.3° |
| C | C1 | H6 | 110.3° | 109.5° |
| C | C1 | H7 | 110.3° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C8 | O3 | C7 | 179.0° | 180.0° |
| O4 | C8 | C7 | C6 | 9.7° | 0.0° |
| O4 | C8 | C7 | H3 | 110.9° | 120.0° |
| O4 | C8 | C7 | H4 | 130.3° | 120.0° |
| O4 | C8 | O3 | H12 | 0.0° | 0.0° |
| O3 | C8 | C7 | C6 | 171.3° | 180.0° |
| O3 | C8 | C7 | H3 | 68.1° | 60.0° |
| O3 | C8 | C7 | H4 | 50.7° | 60.0° |
| C8 | C7 | C6 | H3 | 120.6° | 120.0° |
| C8 | C7 | C6 | H4 | 120.6° | 120.0° |
| C8 | C7 | C6 | N | 176.3° | 180.0° |
| C8 | C7 | C6 | H1 | 56.0° | 60.0° |
| C8 | C7 | C6 | H2 | 63.4° | 60.0° |
| C8 | C7 | H3 | H4 | 118.1° | 120.0° |
| C7 | C8 | O3 | H12 | 179.0° | 180.0° |
| CL | C11 | C10 | C2 | 179.0° | 179.8° |
| CL | C11 | C10 | C9 | 179.8° | 180.0° |
| CL | C11 | C2 | O | 3.1° | 0.2° |
| CL | C11 | C2 | C3 | 179.6° | 179.8° |
| CL | C11 | C10 | H5 | 0.3° | 0.1° |
| C7 | C6 | N | H1 | 120.3° | 120.0° |
| C7 | C6 | N | H2 | 120.3° | 120.0° |
| C7 | C6 | N | C9 | 89.0° | 90.0° |
| C7 | C6 | N | C5 | 69.1° | 90.0° |
| C7 | C6 | H1 | H2 | 119.0° | 119.9° |
| C6 | C7 | H3 | H4 | 118.1° | 120.0° |
| C6 | N | C9 | C10 | 19.8° | 0.0° |
| C6 | N | C9 | C5 | 160.5° | 180.0° |
| C6 | N | C9 | C4 | 160.3° | 180.0° |
| C6 | N | C5 | O2 | 18.8° | 0.2° |
| C6 | N | C5 | O1 | 160.7° | 179.8° |
| N | C6 | H1 | H2 | 119.0° | 120.0° |
| N | C6 | C7 | H3 | 63.1° | 60.0° |
| N | C6 | C7 | H4 | 55.7° | 60.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | N | 179.0° | 179.9° |
| C11 | C10 | C9 | C4 | 0.9° | 0.1° |
| C10 | C11 | C2 | O | 176.0° | 180.0° |
| C10 | C11 | C2 | C3 | 0.6° | 0.4° |
| C9 | C10 | C11 | C2 | 1.2° | 0.1° |
| C10 | C9 | N | C4 | 179.9° | 180.0° |
| C10 | C9 | N | C5 | 179.7° | 180.0° |
| C10 | C9 | C4 | C3 | 0.1° | 0.0° |
| C10 | C9 | C4 | O1 | 180.0° | 179.8° |
| C11 | C2 | O | C3 | 176.4° | 179.6° |
| C11 | C2 | O | C1 | 159.7° | 180.0° |
| C11 | C2 | C3 | C4 | 0.4° | 0.4° |
| C2 | C11 | C10 | H5 | 178.8° | 180.0° |
| C11 | C2 | C3 | H11 | 179.6° | 179.6° |
| N | C9 | C4 | C3 | 180.0° | 180.0° |
| N | C9 | C4 | O1 | 0.1° | 0.2° |
| C9 | N | C5 | O2 | 179.9° | 179.8° |
| C9 | N | C5 | O1 | 0.4° | 0.2° |
| C9 | N | C6 | H1 | 150.7° | 30.0° |
| C9 | N | C6 | H2 | 31.3° | 150.0° |
| N | C9 | C10 | H5 | 1.0° | 0.2° |
| C4 | C9 | N | C5 | 0.2° | 0.0° |
| C9 | C4 | C3 | C2 | 0.7° | 0.2° |
| C9 | C4 | C3 | O1 | 179.9° | 179.7° |
| C9 | C4 | O1 | C5 | 0.3° | 0.3° |
| C4 | C9 | C10 | H5 | 179.1° | 179.8° |
| C9 | C4 | C3 | H11 | 179.3° | 179.8° |
| N | C5 | O1 | C4 | 0.4° | 0.4° |
| N | C5 | O2 | O1 | 179.5° | 179.5° |
| C5 | N | C6 | H1 | 51.2° | 150.0° |
| C5 | N | C6 | H2 | 170.6° | 30.0° |
| O | C2 | C3 | C4 | 176.6° | 180.0° |
| C2 | O | C1 | C | 175.8° | 180.0° |
| C2 | O | C1 | H6 | 56.4° | 60.0° |
| C2 | O | C1 | H7 | 64.7° | 60.0° |
| O | C2 | C3 | H11 | 3.4° | 0.0° |
| C3 | C2 | O | C1 | 16.6° | 0.4° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 179.4° | 180.0° |
| O | C1 | C | H6 | 119.4° | 120.0° |
| O | C1 | C | H7 | 119.4° | 120.0° |
| O | C1 | H6 | H7 | 121.6° | 120.0° |
| O | C1 | C | H8 | 180.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 60.0° |
| O | C1 | C | H10 | 60.0° | 180.0° |
| C3 | C4 | O1 | C5 | 179.8° | 179.9° |
| C4 | O1 | C5 | O2 | 180.0° | 179.9° |
| O1 | C4 | C3 | H11 | 0.6° | 0.0° |
| C | C1 | H6 | H7 | 121.6° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| H1 | C6 | C7 | H3 | 176.6° | 60.0° |
| H1 | C6 | C7 | H4 | 64.6° | 180.0° |
| H2 | C6 | C7 | H3 | 57.3° | 180.0° |
| H2 | C6 | C7 | H4 | 176.0° | 60.0° |
| H6 | C1 | C | H8 | 60.6° | 180.0° |
| H6 | C1 | C | H9 | 179.4° | 60.0° |
| H6 | C1 | C | H10 | 59.4° | 60.1° |
| H7 | C1 | C | H8 | 60.5° | 60.0° |
| H7 | C1 | C | H9 | 59.5° | 180.0° |
| H7 | C1 | C | H10 | 179.4° | 60.0° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
