8L9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C09 | sing | 1.74Å | 1.73Å | |
| C01 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C03 | sing | 1.74Å | 1.73Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| O29 | C26 | doub | 1.21Å | 1.22Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | O27 | sing | 1.35Å | 1.36Å | |
| C26 | C23 | sing | 1.48Å | 1.48Å | |
| C06 | S12 | sing | 1.76Å | 1.77Å | |
| O31 | S30 | doub | 1.42Å | 1.44Å | |
| C24 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| N13 | C17 | sing | 1.40Å | 1.44Å | |
| N13 | S12 | sing | 1.66Å | 1.71Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| S12 | O15 | doub | 1.42Å | 1.45Å | |
| S12 | O16 | doub | 1.42Å | 1.45Å | |
| C22 | S30 | sing | 1.76Å | 1.78Å | |
| C22 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| S30 | N33 | sing | 1.66Å | 1.73Å | |
| S30 | O32 | doub | 1.42Å | 1.44Å | |
| C18 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N33 | C35 | sing | 1.40Å | 1.45Å | |
| C35 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | C42 | sing | 1.39Å | 1.43Å | Aromatic |
| C43 | C42 | sing | 1.51Å | 1.50Å | |
| C36 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C40 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | BR1 | sing | 1.89Å | 1.88Å | |
| C38 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | F1 | sing | 1.35Å | 1.35Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| O27 | H8 | sing | 0.97Å | 0.95Å | |
| N33 | H9 | sing | 0.97Å | 1.00Å | |
| C36 | H10 | sing | 1.08Å | 1.08Å | |
| C40 | H11 | sing | 1.08Å | 1.08Å | |
| C43 | H12 | sing | 1.09Å | 1.10Å | |
| C43 | H13 | sing | 1.09Å | 1.10Å | |
| C43 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C09 | C01 | 119.5° | 120.0° |
| CL1 | C09 | C07 | 120.3° | 120.0° |
| C09 | C01 | C03 | 120.5° | 120.0° |
| C01 | C09 | C07 | 120.3° | 120.0° |
| C09 | C01 | H4 | 119.7° | 120.0° |
| C01 | C03 | CL2 | 118.9° | 120.0° |
| C01 | C03 | C04 | 119.9° | 120.0° |
| C03 | C01 | H4 | 119.8° | 120.0° |
| C09 | C07 | C06 | 119.5° | 120.0° |
| C09 | C07 | H6 | 120.2° | 120.0° |
| CL2 | C03 | C04 | 121.2° | 120.0° |
| C03 | C04 | C06 | 119.2° | 120.0° |
| C03 | C04 | H5 | 120.4° | 120.0° |
| O29 | C26 | O27 | 125.4° | 120.0° |
| O29 | C26 | C23 | 124.2° | 120.0° |
| C07 | C06 | C04 | 120.6° | 120.0° |
| C07 | C06 | S12 | 120.1° | 119.9° |
| C06 | C07 | H6 | 120.2° | 120.0° |
| C04 | C06 | S12 | 119.3° | 120.0° |
| C06 | C04 | H5 | 120.4° | 119.9° |
| O27 | C26 | C23 | 110.4° | 120.0° |
| C26 | O27 | H8 | 109.5° | 117.0° |
| C26 | C23 | C24 | 115.6° | 120.1° |
| C26 | C23 | C22 | 126.0° | 120.1° |
| C06 | S12 | N13 | 102.5° | 107.2° |
| C06 | S12 | O15 | 106.6° | 106.4° |
| C06 | S12 | O16 | 107.5° | 106.4° |
| O31 | S30 | C22 | 102.0° | 106.4° |
| O31 | S30 | N33 | 111.4° | 106.4° |
| O31 | S30 | O32 | 116.0° | 123.2° |
| C23 | C24 | C17 | 122.2° | 119.8° |
| C24 | C23 | C22 | 118.5° | 119.8° |
| C23 | C24 | H3 | 118.9° | 120.1° |
| C24 | C17 | N13 | 120.0° | 120.0° |
| C24 | C17 | C18 | 118.7° | 120.0° |
| C17 | C24 | H3 | 118.9° | 120.1° |
| C23 | C22 | S30 | 122.1° | 120.0° |
| C23 | C22 | C20 | 119.1° | 120.0° |
| C17 | N13 | S12 | 124.2° | 120.0° |
| N13 | C17 | C18 | 121.3° | 120.0° |
| C17 | N13 | H7 | 105.7° | 120.0° |
| N13 | S12 | O15 | 110.8° | 106.4° |
| N13 | S12 | O16 | 109.3° | 106.4° |
| S12 | N13 | H7 | 105.7° | 120.0° |
| C17 | C18 | C20 | 120.2° | 120.2° |
| C17 | C18 | H1 | 119.9° | 119.9° |
| O15 | S12 | O16 | 118.8° | 123.2° |
| S30 | C22 | C20 | 118.8° | 120.0° |
| C22 | S30 | N33 | 108.9° | 107.2° |
| C22 | S30 | O32 | 108.6° | 106.4° |
| C22 | C20 | C18 | 121.4° | 120.2° |
| C22 | C20 | H2 | 119.3° | 119.9° |
| N33 | S30 | O32 | 109.4° | 106.4° |
| S30 | N33 | C35 | 123.0° | 120.0° |
| S30 | N33 | H9 | 106.0° | 120.0° |
| C20 | C18 | H1 | 119.9° | 119.9° |
| C18 | C20 | H2 | 119.3° | 119.9° |
| N33 | C35 | C36 | 117.1° | 120.1° |
| N33 | C35 | C42 | 123.8° | 120.0° |
| C35 | N33 | H9 | 106.0° | 120.1° |
| C36 | C35 | C42 | 119.0° | 119.9° |
| C35 | C36 | C38 | 120.2° | 119.9° |
| C35 | C36 | H10 | 119.9° | 120.0° |
| C35 | C42 | C43 | 123.4° | 120.0° |
| C35 | C42 | C40 | 119.6° | 120.0° |
| C43 | C42 | C40 | 117.0° | 120.0° |
| C42 | C43 | H12 | 109.5° | 109.5° |
| C42 | C43 | H13 | 109.4° | 109.5° |
| C42 | C43 | H14 | 109.4° | 109.4° |
| C36 | C38 | BR1 | 118.3° | 120.0° |
| C36 | C38 | C39 | 121.0° | 120.1° |
| C38 | C36 | H10 | 119.9° | 120.1° |
| C42 | C40 | C39 | 120.6° | 120.0° |
| C42 | C40 | H11 | 119.7° | 120.0° |
| BR1 | C38 | C39 | 120.7° | 120.0° |
| C38 | C39 | C40 | 119.6° | 120.1° |
| C38 | C39 | F1 | 121.7° | 120.0° |
| C40 | C39 | F1 | 118.7° | 120.0° |
| C39 | C40 | H11 | 119.7° | 120.0° |
| H12 | C43 | H13 | 109.5° | 109.5° |
| H12 | C43 | H14 | 109.5° | 109.4° |
| H13 | C43 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C09 | C01 | C07 | 179.9° | 180.0° |
| CL1 | C09 | C01 | C03 | 180.0° | 179.9° |
| CL1 | C09 | C07 | C06 | 179.9° | 179.9° |
| CL1 | C09 | C01 | H4 | 0.0° | 0.2° |
| CL1 | C09 | C07 | H6 | 0.0° | 0.0° |
| C09 | C01 | C03 | H4 | 180.0° | 179.7° |
| C09 | C01 | C03 | CL2 | 179.9° | 180.0° |
| C09 | C01 | C03 | C04 | 0.2° | NaN° |
| C01 | C09 | C07 | C06 | 0.1° | 0.0° |
| C01 | C09 | C07 | H6 | 179.9° | 180.0° |
| C03 | C01 | C09 | C07 | 0.1° | 0.0° |
| C01 | C03 | CL2 | C04 | 180.0° | 180.0° |
| C01 | C03 | C04 | C06 | 0.4° | 0.0° |
| C01 | C03 | C04 | H5 | 179.7° | 180.0° |
| C09 | C07 | C06 | H6 | 180.0° | 180.0° |
| C09 | C07 | C06 | C04 | 0.1° | 0.0° |
| C09 | C07 | C06 | S12 | 179.5° | 180.0° |
| C07 | C09 | C01 | H4 | 179.9° | 179.7° |
| CL2 | C03 | C04 | C06 | 179.7° | 180.0° |
| CL2 | C03 | C01 | H4 | 0.1° | 0.3° |
| CL2 | C03 | C04 | H5 | 0.3° | 0.0° |
| C03 | C04 | C06 | C07 | 0.3° | 0.0° |
| C03 | C04 | C06 | H5 | 180.0° | 180.0° |
| C03 | C04 | C06 | S12 | 179.8° | 180.0° |
| C04 | C03 | C01 | H4 | 179.9° | 179.7° |
| O29 | C26 | O27 | C23 | 179.6° | 180.0° |
| O29 | C26 | C23 | C24 | 84.5° | 173.6° |
| O29 | C26 | C23 | C22 | 95.9° | 6.3° |
| O29 | C26 | O27 | H8 | 0.0° | 5.0° |
| C07 | C06 | C04 | S12 | 179.5° | 180.0° |
| C07 | C06 | S12 | N13 | 34.5° | 90.0° |
| C07 | C06 | S12 | O15 | 82.0° | 23.5° |
| C07 | C06 | S12 | O16 | 149.6° | 156.5° |
| C07 | C06 | C04 | H5 | 179.7° | 180.0° |
| C04 | C06 | S12 | N13 | 146.1° | 90.0° |
| C04 | C06 | S12 | O15 | 97.4° | 156.5° |
| C04 | C06 | S12 | O16 | 31.0° | 23.5° |
| C04 | C06 | C07 | H6 | 179.9° | 180.0° |
| O27 | C26 | C23 | C24 | 95.1° | 6.4° |
| O27 | C26 | C23 | C22 | 84.5° | 173.6° |
| C26 | C23 | C24 | C22 | 179.7° | 180.0° |
| C26 | C23 | C24 | C17 | 179.7° | 180.0° |
| C26 | C23 | C22 | S30 | 1.7° | 0.1° |
| C26 | C23 | C22 | C20 | 179.7° | 179.9° |
| C26 | C23 | C24 | H3 | 0.3° | 0.0° |
| C23 | C26 | O27 | H8 | 179.6° | 175.0° |
| C06 | S12 | N13 | C17 | 111.8° | 65.0° |
| C06 | S12 | N13 | O15 | 113.4° | 113.5° |
| C06 | S12 | N13 | O16 | 113.9° | 113.5° |
| C06 | S12 | O15 | O16 | 121.5° | 123.0° |
| S12 | C06 | C04 | H5 | 0.2° | 0.0° |
| S12 | C06 | C07 | H6 | 0.5° | 0.0° |
| C06 | S12 | N13 | H7 | 126.3° | 114.9° |
| O31 | S30 | C22 | C23 | 46.0° | 51.6° |
| O31 | S30 | C22 | N33 | 117.8° | 113.5° |
| O31 | S30 | C22 | O32 | 123.0° | 133.0° |
| O31 | S30 | C22 | C20 | 132.0° | 128.4° |
| O31 | S30 | N33 | O32 | 129.6° | 133.0° |
| O31 | S30 | N33 | C35 | 167.4° | 179.1° |
| O31 | S30 | N33 | H9 | 70.7° | 0.9° |
| C23 | C24 | C17 | H3 | 180.0° | 180.0° |
| C23 | C24 | C17 | N13 | 179.8° | 179.7° |
| C23 | C24 | C17 | C18 | 0.5° | 0.0° |
| C24 | C23 | C22 | S30 | 178.7° | 180.0° |
| C24 | C23 | C22 | C20 | 0.7° | 0.0° |
| C17 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C17 | N13 | C18 | 179.3° | 179.7° |
| C24 | C17 | N13 | S12 | 52.3° | 135.2° |
| C24 | C17 | C18 | C20 | 0.5° | 0.0° |
| C24 | C17 | C18 | H1 | 179.6° | 180.0° |
| C24 | C17 | N13 | H7 | 174.2° | 44.6° |
| C23 | C22 | S30 | C20 | 178.0° | 180.0° |
| C23 | C22 | S30 | N33 | 71.8° | 61.9° |
| C23 | C22 | S30 | O32 | 169.1° | 175.4° |
| C23 | C22 | C20 | C18 | 0.7° | 0.0° |
| C23 | C22 | C20 | H2 | 179.3° | 180.0° |
| C22 | C23 | C24 | H3 | 180.0° | 179.9° |
| C17 | N13 | S12 | H7 | 122.0° | 179.9° |
| C17 | N13 | S12 | O15 | 1.7° | 48.6° |
| C17 | N13 | S12 | O16 | 134.4° | 178.5° |
| N13 | C17 | C18 | C20 | 179.7° | 179.7° |
| N13 | C17 | C18 | H1 | 0.3° | 0.3° |
| N13 | C17 | C24 | H3 | 0.2° | 0.2° |
| S12 | N13 | C17 | C18 | 128.5° | 45.1° |
| N13 | S12 | O15 | O16 | 127.7° | 122.9° |
| C17 | C18 | C20 | C22 | 0.2° | 0.0° |
| C17 | C18 | C20 | H1 | 180.0° | 180.0° |
| C17 | C18 | C20 | H2 | 179.8° | 179.9° |
| C18 | C17 | C24 | H3 | 179.5° | 179.9° |
| C18 | C17 | N13 | H7 | 6.5° | 135.0° |
| O15 | S12 | N13 | H7 | 120.3° | 131.5° |
| O16 | S12 | N13 | H7 | 12.4° | 1.4° |
| C22 | S30 | N33 | O32 | 118.6° | 113.5° |
| S30 | C22 | C20 | C18 | 178.8° | 179.9° |
| C22 | S30 | N33 | C35 | 80.9° | 67.4° |
| S30 | C22 | C20 | H2 | 1.2° | 0.0° |
| C22 | S30 | N33 | H9 | 41.0° | 112.6° |
| C20 | C22 | S30 | N33 | 110.2° | 118.1° |
| C20 | C22 | S30 | O32 | 8.9° | 4.6° |
| C22 | C20 | C18 | H2 | 180.0° | 179.9° |
| C22 | C20 | C18 | H1 | 179.8° | 180.0° |
| S30 | N33 | C35 | H9 | 121.9° | 180.0° |
| S30 | N33 | C35 | C36 | 78.3° | 30.6° |
| S30 | N33 | C35 | C42 | 102.3° | 149.8° |
| O32 | S30 | N33 | C35 | 37.8° | 46.1° |
| O32 | S30 | N33 | H9 | 159.6° | 133.9° |
| N33 | C35 | C36 | C42 | 179.4° | 179.7° |
| N33 | C35 | C42 | C43 | 0.4° | 0.1° |
| N33 | C35 | C36 | C38 | 180.0° | 180.0° |
| N33 | C35 | C42 | C40 | 180.0° | 179.7° |
| N33 | C35 | C36 | H10 | 0.0° | 0.0° |
| C36 | C35 | C42 | C43 | 179.8° | 179.7° |
| C35 | C36 | C38 | H10 | 180.0° | 180.0° |
| C36 | C35 | C42 | C40 | 0.6° | 0.6° |
| C35 | C36 | C38 | BR1 | 179.9° | 180.0° |
| C35 | C36 | C38 | C39 | 0.2° | 0.0° |
| C36 | C35 | N33 | H9 | 43.6° | 149.5° |
| C35 | C42 | C43 | C40 | 179.5° | 179.7° |
| C42 | C35 | C36 | C38 | 0.6° | 0.3° |
| C35 | C42 | C40 | C39 | 0.4° | 0.6° |
| C42 | C35 | N33 | H9 | 135.8° | 30.2° |
| C42 | C35 | C36 | H10 | 179.4° | 179.7° |
| C35 | C42 | C40 | H11 | 179.6° | 179.7° |
| C35 | C42 | C43 | H12 | 89.8° | 89.9° |
| C35 | C42 | C43 | H13 | 150.2° | 150.0° |
| C35 | C42 | C43 | H14 | 30.3° | 30.0° |
| C43 | C42 | C40 | C39 | 180.0° | 179.8° |
| C43 | C42 | C40 | H11 | 0.0° | 0.0° |
| C42 | C43 | H12 | H13 | 120.0° | 120.0° |
| C42 | C43 | H12 | H14 | 120.0° | 120.0° |
| C42 | C43 | H13 | H14 | 120.0° | 120.0° |
| C36 | C38 | BR1 | C39 | 179.6° | 180.0° |
| C36 | C38 | C39 | C40 | 0.0° | 0.0° |
| C36 | C38 | C39 | F1 | 179.9° | 180.0° |
| C42 | C40 | C39 | C38 | 0.1° | 0.3° |
| C42 | C40 | C39 | H11 | 180.0° | 179.7° |
| C42 | C40 | C39 | F1 | 180.0° | 179.7° |
| C40 | C42 | C43 | H12 | 89.8° | 89.7° |
| C40 | C42 | C43 | H13 | 30.2° | 30.3° |
| C40 | C42 | C43 | H14 | 150.2° | 150.3° |
| BR1 | C38 | C39 | C40 | 179.6° | 180.0° |
| BR1 | C38 | C39 | F1 | 0.5° | 0.0° |
| BR1 | C38 | C36 | H10 | 0.1° | 0.0° |
| C38 | C39 | C40 | F1 | 179.9° | 180.0° |
| C39 | C38 | C36 | H10 | 179.8° | 180.0° |
| C38 | C39 | C40 | H11 | 179.9° | 180.0° |
| F1 | C39 | C40 | H11 | 0.0° | 0.0° |
| H1 | C18 | C20 | H2 | 0.2° | 0.0° |
| H12 | C43 | H13 | H14 | 120.0° | 120.0° |
