7KK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C05 | N10 | doub | 1.34Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.43Å | Aromatic |
| N10 | C09 | sing | 1.31Å | 1.32Å | Aromatic |
| C04 | C07 | doub | 1.41Å | 1.43Å | Aromatic |
| CL2 | C13 | sing | 1.74Å | 1.78Å | |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| F32 | C28 | sing | 1.35Å | 1.36Å | |
| C07 | C08 | sing | 1.37Å | 1.40Å | Aromatic |
| C08 | O11 | sing | 1.36Å | 1.41Å | |
| O11 | C12 | sing | 1.36Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| BR1 | C27 | sing | 1.89Å | 1.94Å | |
| C29 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| O24 | S21 | doub | 1.42Å | 1.47Å | |
| C22 | S21 | sing | 1.76Å | 1.82Å | |
| C22 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.77Å | |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N20 | sing | 1.40Å | 1.45Å | |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| S21 | N20 | sing | 1.66Å | 1.70Å | |
| S21 | O23 | doub | 1.42Å | 1.47Å | |
| C25 | F30 | sing | 1.35Å | 1.37Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N20 | H10 | sing | 0.97Å | 1.00Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 119.7° | 121.1° |
| C01 | C06 | C05 | 120.0° | 119.8° |
| C06 | C01 | H2 | 120.2° | 119.5° |
| C01 | C06 | H5 | 120.0° | 120.1° |
| C01 | C02 | C03 | 120.3° | 120.9° |
| C02 | C01 | H2 | 120.1° | 119.5° |
| C01 | C02 | H3 | 119.9° | 119.5° |
| C06 | C05 | N10 | 118.8° | 121.0° |
| C06 | C05 | C04 | 120.5° | 119.0° |
| C05 | C06 | H5 | 120.0° | 120.1° |
| C02 | C03 | C04 | 120.1° | 119.6° |
| C03 | C02 | H3 | 119.8° | 119.6° |
| C02 | C03 | H4 | 120.0° | 120.2° |
| N10 | C05 | C04 | 120.6° | 120.0° |
| C05 | N10 | C09 | 122.4° | 121.4° |
| C05 | C04 | C03 | 119.4° | 119.6° |
| C05 | C04 | C07 | 118.9° | 119.1° |
| C03 | C04 | C07 | 121.7° | 121.3° |
| C04 | C03 | H4 | 119.9° | 120.2° |
| N10 | C09 | C08 | 120.5° | 121.7° |
| N10 | C09 | H7 | 119.8° | 119.2° |
| C04 | C07 | C08 | 118.5° | 118.1° |
| C04 | C07 | H6 | 120.8° | 121.0° |
| CL2 | C13 | C12 | 118.8° | 120.0° |
| CL2 | C13 | C14 | 120.6° | 120.0° |
| C09 | C08 | C07 | 119.0° | 119.8° |
| C09 | C08 | O11 | 116.9° | 120.1° |
| C08 | C09 | H7 | 119.7° | 119.1° |
| F32 | C28 | C29 | 119.8° | 120.0° |
| F32 | C28 | C27 | 120.1° | 120.0° |
| C07 | C08 | O11 | 124.1° | 120.1° |
| C08 | C07 | H6 | 120.7° | 120.9° |
| C08 | O11 | C12 | 117.7° | 118.0° |
| O11 | C12 | C13 | 120.6° | 120.0° |
| O11 | C12 | C17 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | C17 | 118.7° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H8 | 120.1° | 120.0° |
| C29 | C28 | C27 | 120.1° | 120.1° |
| C28 | C29 | C22 | 120.2° | 120.0° |
| C28 | C29 | H11 | 119.9° | 120.0° |
| C28 | C27 | BR1 | 120.0° | 120.0° |
| C28 | C27 | C26 | 119.7° | 120.0° |
| BR1 | C27 | C26 | 120.3° | 120.0° |
| C29 | C22 | S21 | 119.6° | 120.0° |
| C29 | C22 | C25 | 120.0° | 120.0° |
| C22 | C29 | H11 | 119.9° | 120.0° |
| C12 | C17 | C16 | 121.1° | 120.0° |
| C12 | C17 | CL1 | 121.5° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | N20 | 123.2° | 120.0° |
| C15 | C14 | H8 | 120.1° | 120.0° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H1 | 119.9° | 120.0° |
| O24 | S21 | C22 | 111.8° | 106.4° |
| O24 | S21 | N20 | 111.7° | 106.4° |
| O24 | S21 | O23 | 101.3° | 123.2° |
| S21 | C22 | C25 | 120.4° | 120.0° |
| C22 | S21 | N20 | 111.1° | 107.2° |
| C22 | S21 | O23 | 109.9° | 106.4° |
| C22 | C25 | C26 | 119.9° | 120.0° |
| C22 | C25 | F30 | 120.2° | 120.0° |
| C16 | C17 | CL1 | 117.4° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C17 | C16 | H9 | 119.9° | 120.0° |
| C16 | C15 | N20 | 117.1° | 120.0° |
| C15 | C16 | H9 | 119.9° | 120.0° |
| C15 | N20 | S21 | 122.9° | 120.0° |
| C15 | N20 | H10 | 106.0° | 120.0° |
| C26 | C25 | F30 | 120.0° | 120.0° |
| C25 | C26 | H1 | 119.9° | 120.0° |
| N20 | S21 | O23 | 110.8° | 106.4° |
| S21 | N20 | H10 | 106.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C01 | C06 | C05 | H5 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | N10 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C01 | C02 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | H3 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H4 | 179.9° | 179.9° |
| C02 | C01 | C06 | H5 | 180.0° | 179.9° |
| C06 | C05 | N10 | C04 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | N10 | C09 | 179.9° | 180.0° |
| C06 | C05 | C04 | C07 | 179.9° | 180.0° |
| C05 | C06 | C01 | H2 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C03 | C02 | C01 | H2 | 180.0° | 179.7° |
| N10 | C05 | C04 | C03 | 180.0° | 180.0° |
| N10 | C05 | C04 | C07 | 0.2° | 0.0° |
| C05 | N10 | C09 | C08 | 0.4° | 0.0° |
| N10 | C05 | C06 | H5 | 0.0° | 0.0° |
| C05 | N10 | C09 | H7 | 179.6° | 180.0° |
| C05 | C04 | C03 | C07 | 179.8° | 180.0° |
| C04 | C05 | N10 | C09 | 0.0° | 0.1° |
| C05 | C04 | C07 | C08 | 0.0° | 0.0° |
| C05 | C04 | C03 | H4 | 179.9° | 179.9° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C05 | C04 | C07 | H6 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 179.8° | 180.0° |
| C04 | C03 | C02 | H3 | 179.9° | 179.9° |
| C03 | C04 | C07 | H6 | 0.2° | 0.0° |
| N10 | C09 | C08 | H7 | 180.0° | 180.0° |
| N10 | C09 | C08 | C07 | 0.5° | 0.0° |
| N10 | C09 | C08 | O11 | 179.8° | 180.0° |
| C04 | C07 | C08 | C09 | 0.3° | 0.0° |
| C04 | C07 | C08 | H6 | 180.0° | 180.0° |
| C04 | C07 | C08 | O11 | 179.5° | 180.0° |
| C07 | C04 | C03 | H4 | 0.1° | 0.1° |
| CL2 | C13 | C12 | O11 | 2.0° | 0.3° |
| CL2 | C13 | C12 | C14 | 178.9° | 179.7° |
| CL2 | C13 | C12 | C17 | 179.3° | 179.7° |
| CL2 | C13 | C14 | C15 | 180.0° | 179.7° |
| CL2 | C13 | C14 | H8 | 0.1° | 0.3° |
| C09 | C08 | C07 | O11 | 179.2° | 179.9° |
| C09 | C08 | O11 | C12 | 163.5° | 0.0° |
| C09 | C08 | C07 | H6 | 179.7° | 180.0° |
| F32 | C28 | C29 | C27 | 180.0° | 180.0° |
| F32 | C28 | C27 | BR1 | 0.0° | 0.0° |
| F32 | C28 | C29 | C22 | 179.9° | 180.0° |
| F32 | C28 | C27 | C26 | 179.9° | 179.7° |
| F32 | C28 | C29 | H11 | 0.1° | 0.0° |
| C07 | C08 | O11 | C12 | 17.4° | 180.0° |
| C07 | C08 | C09 | H7 | 179.5° | 180.0° |
| C08 | O11 | C12 | C13 | 78.3° | 90.0° |
| C08 | O11 | C12 | C17 | 104.5° | 90.0° |
| O11 | C08 | C07 | H6 | 0.5° | 0.1° |
| O11 | C08 | C09 | H7 | 0.3° | 0.0° |
| O11 | C12 | C13 | C17 | 177.3° | 180.0° |
| O11 | C12 | C13 | C14 | 179.1° | 180.0° |
| O11 | C12 | C17 | C16 | 178.9° | 180.0° |
| O11 | C12 | C17 | CL1 | 1.7° | 0.1° |
| C12 | C13 | C14 | C15 | 1.2° | 0.0° |
| C13 | C12 | C17 | C16 | 1.6° | 0.0° |
| C13 | C12 | C17 | CL1 | 179.0° | 180.0° |
| C12 | C13 | C14 | H8 | 178.8° | 180.0° |
| C14 | C13 | C12 | C17 | 1.8° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | N20 | 179.8° | 180.0° |
| C29 | C28 | C27 | BR1 | 180.0° | 180.0° |
| C28 | C29 | C22 | H11 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.0° | 0.2° |
| C28 | C29 | C22 | S21 | 179.7° | 180.0° |
| C28 | C29 | C22 | C25 | 0.2° | 0.3° |
| C28 | C27 | BR1 | C26 | 180.0° | 179.7° |
| C27 | C28 | C29 | C22 | 0.1° | 0.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.2° |
| C28 | C27 | C26 | H1 | 179.9° | 179.7° |
| C27 | C28 | C29 | H11 | 179.9° | 180.0° |
| BR1 | C27 | C26 | C25 | 179.9° | 180.0° |
| BR1 | C27 | C26 | H1 | 0.0° | 0.0° |
| C29 | C22 | S21 | O24 | 8.7° | 2.1° |
| C29 | C22 | S21 | C25 | 179.5° | 179.7° |
| C29 | C22 | C25 | C26 | 0.2° | 0.3° |
| C29 | C22 | S21 | N20 | 116.7° | 115.6° |
| C29 | C22 | S21 | O23 | 120.3° | 130.8° |
| C29 | C22 | C25 | F30 | 179.9° | 179.7° |
| C12 | C17 | C16 | CL1 | 179.4° | 180.0° |
| C12 | C17 | C16 | C15 | 0.7° | 0.0° |
| C12 | C17 | C16 | H9 | 179.3° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | N20 | 179.9° | 180.0° |
| C14 | C15 | N20 | S21 | 6.5° | 46.3° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | N20 | H10 | 128.3° | 133.8° |
| C27 | C26 | C25 | C22 | 0.2° | 0.0° |
| C27 | C26 | C25 | H1 | 180.0° | 180.0° |
| C27 | C26 | C25 | F30 | 180.0° | 180.0° |
| O24 | S21 | C22 | N20 | 125.4° | 113.5° |
| O24 | S21 | C22 | O23 | 111.6° | 132.9° |
| O24 | S21 | C22 | C25 | 170.8° | 177.6° |
| O24 | S21 | N20 | C15 | 52.1° | 52.2° |
| O24 | S21 | N20 | O23 | 112.1° | 132.9° |
| O24 | S21 | N20 | H10 | 173.9° | 127.8° |
| C22 | S21 | N20 | C15 | 73.4° | 61.3° |
| S21 | C22 | C25 | C26 | 179.7° | 180.0° |
| C22 | S21 | N20 | O23 | 122.5° | 113.6° |
| S21 | C22 | C25 | F30 | 0.4° | 0.0° |
| C22 | S21 | N20 | H10 | 48.4° | 118.7° |
| S21 | C22 | C29 | H11 | 0.3° | 0.1° |
| C22 | C25 | C26 | F30 | 179.9° | 180.0° |
| C25 | C22 | S21 | N20 | 63.8° | 64.1° |
| C25 | C22 | S21 | O23 | 59.2° | 49.5° |
| C22 | C25 | C26 | H1 | 179.8° | 180.0° |
| C25 | C22 | C29 | H11 | 179.8° | 179.8° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | N20 | 179.9° | 180.0° |
| CL1 | C17 | C16 | C15 | 179.9° | 180.0° |
| CL1 | C17 | C16 | H9 | 0.1° | 0.1° |
| C16 | C15 | N20 | S21 | 173.4° | 133.7° |
| C16 | C15 | C14 | H8 | 179.7° | 180.0° |
| C16 | C15 | N20 | H10 | 51.6° | 46.2° |
| C15 | N20 | S21 | H10 | 121.8° | 180.0° |
| C15 | N20 | S21 | O23 | 164.1° | 174.9° |
| N20 | C15 | C14 | H8 | 0.2° | 0.0° |
| N20 | C15 | C16 | H9 | 0.1° | 0.0° |
| O23 | S21 | N20 | H10 | 74.0° | 5.1° |
| F30 | C25 | C26 | H1 | 0.0° | 0.0° |
| H2 | C01 | C02 | H3 | 0.0° | 0.3° |
| H2 | C01 | C06 | H5 | 0.0° | 0.2° |
| H3 | C02 | C03 | H4 | 0.1° | 0.1° |
