2QJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C11 | sing | 1.74Å | 1.72Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| O14 | S13 | doub | 1.42Å | 1.45Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | S13 | sing | 1.76Å | 1.78Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | BR2 | sing | 1.89Å | 1.89Å | |
| S13 | C9 | sing | 1.76Å | 1.77Å | |
| S13 | O15 | doub | 1.42Å | 1.45Å | |
| F25 | C23 | sing | 1.40Å | 1.36Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N5 | C3 | sing | 1.35Å | 1.38Å | |
| F24 | C23 | sing | 1.40Å | 1.36Å | |
| C23 | F26 | sing | 1.40Å | 1.36Å | |
| C23 | C2 | sing | 1.53Å | 1.52Å | |
| O27 | C2 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| O27 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C18 | C17 | C16 | 119.3° | 120.0° |
| C18 | C17 | H8 | 120.4° | 120.0° |
| C17 | C18 | H9 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.3° | 119.9° |
| C19 | C18 | H9 | 120.2° | 120.0° |
| C18 | C19 | H10 | 119.8° | 120.0° |
| CL1 | C11 | C10 | 118.2° | 120.0° |
| CL1 | C11 | C6 | 121.0° | 120.0° |
| C17 | C16 | S13 | 118.4° | 120.0° |
| C17 | C16 | C21 | 122.0° | 120.0° |
| C16 | C17 | H8 | 120.4° | 120.0° |
| O14 | S13 | C16 | 106.6° | 106.4° |
| O14 | S13 | C9 | 108.1° | 106.4° |
| O14 | S13 | O15 | 122.2° | 123.1° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C19 | C20 | BR2 | 119.3° | 120.0° |
| C20 | C19 | H10 | 119.8° | 120.1° |
| C11 | C10 | C9 | 118.1° | 120.0° |
| C10 | C11 | C6 | 120.8° | 120.0° |
| C11 | C10 | H7 | 121.0° | 120.0° |
| C10 | C9 | S13 | 118.9° | 119.9° |
| C10 | C9 | C8 | 122.4° | 120.2° |
| C9 | C10 | H7 | 120.9° | 120.0° |
| S13 | C16 | C21 | 119.6° | 120.0° |
| C16 | S13 | C9 | 105.0° | 107.3° |
| C16 | S13 | O15 | 108.4° | 106.4° |
| C16 | C21 | C20 | 118.0° | 120.0° |
| C16 | C21 | H11 | 121.0° | 120.0° |
| C11 | C6 | N5 | 117.4° | 120.1° |
| C11 | C6 | C7 | 120.0° | 119.8° |
| C21 | C20 | BR2 | 119.8° | 120.0° |
| C20 | C21 | H11 | 121.0° | 120.0° |
| C9 | S13 | O15 | 105.2° | 106.4° |
| S13 | C9 | C8 | 118.7° | 119.9° |
| F25 | C23 | F24 | 107.1° | 109.4° |
| F25 | C23 | F26 | 107.6° | 109.5° |
| F25 | C23 | C2 | 110.2° | 109.5° |
| C9 | C8 | C7 | 118.7° | 120.0° |
| C9 | C8 | H6 | 120.6° | 119.9° |
| N5 | C6 | C7 | 122.6° | 120.1° |
| C6 | N5 | C3 | 127.1° | 120.0° |
| C6 | N5 | H4 | 116.4° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H5 | 120.0° | 120.1° |
| N5 | C3 | C2 | 111.2° | 120.0° |
| N5 | C3 | O4 | 126.2° | 120.0° |
| C3 | N5 | H4 | 116.4° | 120.0° |
| F24 | C23 | F26 | 108.2° | 109.5° |
| F24 | C23 | C2 | 111.6° | 109.5° |
| F26 | C23 | C2 | 111.8° | 109.5° |
| C23 | C2 | O27 | 108.6° | 109.4° |
| C23 | C2 | C3 | 108.7° | 109.5° |
| C23 | C2 | C1 | 113.5° | 109.4° |
| O27 | C2 | C3 | 108.1° | 109.5° |
| O27 | C2 | C1 | 107.3° | 109.5° |
| C2 | O27 | H12 | 109.5° | 114.1° |
| C8 | C7 | H5 | 120.0° | 119.9° |
| C7 | C8 | H6 | 120.7° | 120.0° |
| C2 | C3 | O4 | 122.5° | 120.0° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | S13 | 179.7° | 180.0° |
| C18 | C17 | C16 | C21 | 0.3° | 0.3° |
| C17 | C18 | C19 | H10 | 179.8° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.3° |
| C18 | C19 | C20 | BR2 | 179.7° | 180.0° |
| C19 | C18 | C17 | H8 | 179.8° | 180.0° |
| CL1 | C11 | C10 | C6 | 179.9° | 179.5° |
| CL1 | C11 | C10 | C9 | 179.9° | 180.0° |
| CL1 | C11 | C6 | N5 | 0.2° | 0.3° |
| CL1 | C11 | C6 | C7 | 180.0° | 180.0° |
| CL1 | C11 | C10 | H7 | 0.1° | 0.5° |
| C17 | C16 | S13 | O14 | 69.5° | 156.7° |
| C17 | C16 | S13 | C21 | 179.9° | 179.7° |
| C17 | C16 | C21 | C20 | 0.1° | 0.6° |
| C17 | C16 | S13 | C9 | 45.1° | 89.7° |
| C17 | C16 | S13 | O15 | 157.1° | 23.8° |
| C16 | C17 | C18 | H9 | 179.8° | 180.0° |
| C17 | C16 | C21 | H11 | 179.9° | 179.7° |
| O14 | S13 | C9 | C10 | 9.4° | 23.6° |
| O14 | S13 | C16 | C9 | 114.5° | 113.6° |
| O14 | S13 | C16 | O15 | 133.4° | 132.9° |
| O14 | S13 | C16 | C21 | 110.4° | 23.6° |
| O14 | S13 | C9 | O15 | 132.1° | 132.9° |
| O14 | S13 | C9 | C8 | 171.0° | 156.4° |
| C19 | C20 | C21 | C16 | 0.3° | 0.6° |
| C19 | C20 | C21 | BR2 | 179.8° | 179.7° |
| C20 | C19 | C18 | H9 | 179.8° | 180.0° |
| C19 | C20 | C21 | H11 | 179.7° | 179.7° |
| C11 | C10 | C9 | H7 | 180.0° | 179.5° |
| C11 | C10 | C9 | S13 | 179.6° | 179.8° |
| C11 | C10 | C9 | C8 | 0.0° | 0.2° |
| C10 | C11 | C6 | N5 | 179.9° | 179.8° |
| C10 | C11 | C6 | C7 | 0.0° | 0.5° |
| C10 | C9 | S13 | C16 | 104.1° | 90.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.5° |
| C10 | C9 | S13 | C8 | 179.6° | 180.0° |
| C10 | C9 | S13 | O15 | 141.5° | 156.5° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H6 | 179.7° | 180.0° |
| S13 | C16 | C21 | C20 | 180.0° | 179.8° |
| C16 | S13 | C9 | O15 | 114.3° | 113.5° |
| C16 | S13 | C9 | C8 | 75.4° | 90.0° |
| S13 | C16 | C17 | H8 | 0.3° | 0.0° |
| S13 | C16 | C21 | H11 | 0.0° | 0.1° |
| C16 | C21 | C20 | H11 | 180.0° | 179.7° |
| C16 | C21 | C20 | BR2 | 179.9° | 179.7° |
| C21 | C16 | S13 | C9 | 135.0° | 90.0° |
| C21 | C16 | S13 | O15 | 22.9° | 156.5° |
| C21 | C16 | C17 | H8 | 179.7° | 179.7° |
| C11 | C6 | N5 | C7 | 179.9° | 179.7° |
| C11 | C6 | N5 | C3 | 174.6° | 154.9° |
| C11 | C6 | C7 | C8 | 0.2° | 0.3° |
| C11 | C6 | N5 | H4 | 5.4° | 25.1° |
| C11 | C6 | C7 | H5 | 179.8° | 179.8° |
| C6 | C11 | C10 | H7 | 179.9° | 180.0° |
| C21 | C20 | C19 | H10 | 179.5° | 179.8° |
| BR2 | C20 | C19 | H10 | 0.3° | 0.1° |
| BR2 | C20 | C21 | H11 | 0.1° | 0.0° |
| S13 | C9 | C8 | C7 | 179.8° | 180.0° |
| S13 | C9 | C8 | H6 | 0.2° | 0.0° |
| S13 | C9 | C10 | H7 | 0.4° | 0.2° |
| O15 | S13 | C9 | C8 | 38.9° | 23.6° |
| F25 | C23 | F24 | F26 | 115.8° | 120.0° |
| F25 | C23 | F24 | C2 | 120.7° | 120.0° |
| F25 | C23 | F26 | C2 | 121.2° | 120.0° |
| F25 | C23 | C2 | O27 | 56.2° | 179.9° |
| F25 | C23 | C2 | C3 | 61.2° | 60.0° |
| F25 | C23 | C2 | C1 | 175.4° | 60.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.7° | 179.9° |
| C8 | C9 | C10 | H7 | 180.0° | 179.8° |
| C6 | N5 | C3 | H4 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | N5 | C3 | C2 | 170.0° | 174.5° |
| C6 | N5 | C3 | O4 | 12.4° | 5.6° |
| N5 | C6 | C7 | H5 | 0.0° | 0.1° |
| C7 | C6 | N5 | C3 | 5.5° | 24.8° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | N5 | H4 | 174.5° | 155.2° |
| C6 | C7 | C8 | H6 | 179.7° | 180.0° |
| N5 | C3 | C2 | C23 | 92.6° | 155.0° |
| N5 | C3 | C2 | O27 | 25.0° | 35.0° |
| N5 | C3 | C2 | O4 | 177.7° | 179.9° |
| N5 | C3 | C2 | C1 | 142.2° | 85.1° |
| F24 | C23 | F26 | C2 | 123.4° | 120.0° |
| F24 | C23 | C2 | O27 | 62.7° | 60.0° |
| F24 | C23 | C2 | C3 | 180.0° | 60.0° |
| F24 | C23 | C2 | C1 | 56.5° | 180.0° |
| F26 | C23 | C2 | O27 | 175.9° | 60.0° |
| F26 | C23 | C2 | C3 | 58.5° | 180.0° |
| F26 | C23 | C2 | C1 | 64.9° | 60.0° |
| C23 | C2 | O27 | C3 | 117.8° | 120.0° |
| C23 | C2 | O27 | C1 | 123.0° | 120.0° |
| C23 | C2 | C3 | C1 | 125.2° | 120.0° |
| C23 | C2 | C3 | O4 | 85.0° | 25.0° |
| C23 | C2 | C1 | H1 | 180.0° | 180.0° |
| C23 | C2 | C1 | H2 | 60.0° | 60.0° |
| C23 | C2 | C1 | H3 | 60.0° | 60.0° |
| C23 | C2 | O27 | H12 | 180.0° | 60.0° |
| O27 | C2 | C3 | C1 | 117.1° | 120.1° |
| O27 | C2 | C3 | O4 | 157.3° | 144.9° |
| O27 | C2 | C1 | H1 | 60.1° | 60.0° |
| O27 | C2 | C1 | H2 | 60.0° | 60.0° |
| O27 | C2 | C1 | H3 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 57.5° | 60.0° |
| C3 | C2 | C1 | H2 | 177.6° | 180.0° |
| C3 | C2 | C1 | H3 | 62.4° | 59.9° |
| C2 | C3 | N5 | H4 | 10.0° | 5.5° |
| C3 | C2 | O27 | H12 | 62.2° | 60.0° |
| O4 | C3 | C2 | C1 | 40.1° | 95.0° |
| O4 | C3 | N5 | H4 | 167.6° | 174.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | O27 | H12 | 57.0° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H5 | C7 | C8 | H6 | 0.3° | 0.1° |
| H8 | C17 | C18 | H9 | 0.2° | 0.0° |
| H9 | C18 | C19 | H10 | 0.2° | 0.1° |
