6RJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.66Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.38Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.29Å | Aromatic |
| S15 | C11 | sing | 1.71Å | 1.73Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.35Å | |
| N27 | C26 | sing | 1.35Å | 1.33Å | Aromatic |
| N27 | N28 | sing | 1.40Å | 1.35Å | Aromatic |
| N17 | C16 | trip | 1.14Å | 1.14Å | |
| C26 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C4 | sing | 1.43Å | 1.44Å | |
| N10 | S7 | sing | 1.66Å | 1.62Å | |
| N28 | C29 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O18 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O9 | S7 | doub | 1.42Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| O18 | C19 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.76Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| C25 | C29 | sing | 1.41Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.48Å | 1.47Å | |
| C19 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | CL | sing | 1.74Å | 1.72Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| N27 | H11 | sing | 0.97Å | 1.00Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | S15 | 110.4° | 108.1° |
| C14 | C13 | N12 | 116.3° | 114.6° |
| C14 | C13 | H1 | 121.9° | 122.7° |
| C13 | C14 | H9 | 124.8° | 126.0° |
| C14 | S15 | C11 | 89.9° | 90.4° |
| S15 | C14 | H9 | 124.8° | 125.9° |
| C13 | N12 | C11 | 109.1° | 116.9° |
| N12 | C13 | H1 | 121.8° | 122.7° |
| N12 | C11 | S15 | 114.2° | 110.1° |
| N12 | C11 | N10 | 123.4° | 125.0° |
| S15 | C11 | N10 | 122.4° | 124.9° |
| C11 | N10 | S7 | 116.9° | 120.0° |
| C11 | N10 | H8 | 107.6° | 120.0° |
| C26 | N27 | N28 | 112.0° | 108.2° |
| N27 | C26 | C25 | 106.1° | 107.6° |
| N27 | C26 | H4 | 126.9° | 126.2° |
| C26 | N27 | H11 | 124.0° | 125.9° |
| N27 | N28 | C29 | 105.5° | 108.5° |
| N28 | N27 | H11 | 124.0° | 125.8° |
| N17 | C16 | C4 | 178.1° | 179.9° |
| C26 | C25 | C29 | 106.1° | 107.6° |
| C26 | C25 | C24 | 126.3° | 126.2° |
| C25 | C26 | H4 | 127.0° | 126.2° |
| C16 | C4 | C3 | 119.6° | 120.2° |
| C16 | C4 | C5 | 120.7° | 120.2° |
| N10 | S7 | O9 | 108.2° | 106.4° |
| N10 | S7 | C6 | 103.4° | 107.2° |
| N10 | S7 | O8 | 107.3° | 106.4° |
| S7 | N10 | H8 | 107.6° | 120.0° |
| N28 | C29 | C25 | 110.3° | 108.1° |
| N28 | C29 | H12 | 124.9° | 125.9° |
| C3 | C4 | C5 | 119.7° | 119.6° |
| C4 | C3 | C2 | 119.7° | 119.7° |
| C4 | C3 | O18 | 113.9° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H7 | 120.1° | 120.0° |
| C2 | C3 | O18 | 122.8° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | H6 | 119.8° | 119.9° |
| C3 | O18 | C19 | 117.6° | 118.0° |
| C5 | C6 | C1 | 120.8° | 120.3° |
| C5 | C6 | S7 | 119.2° | 119.9° |
| C6 | C5 | H7 | 120.1° | 120.1° |
| O9 | S7 | C6 | 107.9° | 106.4° |
| O9 | S7 | O8 | 120.2° | 123.2° |
| C2 | C1 | C6 | 119.5° | 120.4° |
| C2 | C1 | H5 | 120.3° | 119.8° |
| C1 | C2 | H6 | 119.8° | 119.9° |
| O18 | C19 | C24 | 118.7° | 120.1° |
| O18 | C19 | C20 | 120.3° | 120.1° |
| C1 | C6 | S7 | 120.0° | 119.8° |
| C6 | C1 | H5 | 120.2° | 119.8° |
| C6 | S7 | O8 | 108.6° | 106.4° |
| C29 | C25 | C24 | 127.6° | 126.2° |
| C25 | C29 | H12 | 124.8° | 126.0° |
| C25 | C24 | C19 | 121.1° | 120.1° |
| C25 | C24 | C23 | 119.8° | 120.2° |
| C24 | C19 | C20 | 121.0° | 119.8° |
| C19 | C24 | C23 | 118.9° | 119.7° |
| C19 | C20 | C21 | 119.5° | 120.1° |
| C19 | C20 | H2 | 120.3° | 120.0° |
| C24 | C23 | C22 | 119.3° | 119.9° |
| C24 | C23 | H10 | 120.4° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.3° |
| C21 | C20 | H2 | 120.2° | 119.9° |
| C20 | C21 | H3 | 120.4° | 119.9° |
| C23 | C22 | C21 | 122.0° | 120.2° |
| C23 | C22 | CL | 118.5° | 119.9° |
| C22 | C23 | H10 | 120.3° | 120.0° |
| C21 | C22 | CL | 119.6° | 119.9° |
| C22 | C21 | H3 | 120.4° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | S15 | H9 | 180.0° | 179.9° |
| C14 | C13 | N12 | H1 | 180.0° | 179.7° |
| C14 | C13 | N12 | C11 | 1.8° | 0.2° |
| C13 | C14 | S15 | C11 | 1.2° | 0.2° |
| S15 | C14 | C13 | N12 | 0.1° | 0.0° |
| C14 | S15 | C11 | N12 | 2.3° | 0.3° |
| C14 | S15 | C11 | N10 | 179.2° | 180.0° |
| S15 | C14 | C13 | H1 | 179.9° | 179.7° |
| C13 | N12 | C11 | S15 | 2.7° | 0.4° |
| C13 | N12 | C11 | N10 | 179.5° | 180.0° |
| N12 | C13 | C14 | H9 | 179.9° | 180.0° |
| N12 | C11 | S15 | N10 | 176.9° | 179.6° |
| N12 | C11 | N10 | S7 | 156.7° | 180.0° |
| C11 | N12 | C13 | H1 | 178.2° | 180.0° |
| N12 | C11 | N10 | H8 | 82.2° | 0.1° |
| S15 | C11 | N10 | S7 | 26.7° | 0.4° |
| S15 | C11 | N10 | H8 | 94.4° | 179.5° |
| C11 | S15 | C14 | H9 | 178.9° | 179.9° |
| C11 | N10 | S7 | H8 | 121.1° | 179.9° |
| C11 | N10 | S7 | O9 | 63.9° | 178.6° |
| C11 | N10 | S7 | C6 | 50.3° | 65.0° |
| C11 | N10 | S7 | O8 | 165.1° | 48.5° |
| C26 | N27 | N28 | H11 | 180.0° | 180.0° |
| N27 | C26 | C25 | H4 | 180.0° | 179.8° |
| C26 | N27 | N28 | C29 | 0.2° | 0.3° |
| N27 | C26 | C25 | C29 | 0.8° | 0.2° |
| N27 | C26 | C25 | C24 | 176.8° | 179.8° |
| N28 | N27 | C26 | C25 | 0.4° | 0.0° |
| N27 | N28 | C29 | C25 | 0.7° | 0.4° |
| N28 | N27 | C26 | H4 | 179.6° | 179.8° |
| N27 | N28 | C29 | H12 | 179.3° | 180.0° |
| N17 | C16 | C4 | C3 | 0.6° | 13.9° |
| N17 | C16 | C4 | C5 | 178.6° | 166.5° |
| C26 | C25 | C29 | N28 | 0.9° | 0.4° |
| C26 | C25 | C29 | C24 | 177.5° | 180.0° |
| C26 | C25 | C24 | C19 | 63.3° | 130.0° |
| C26 | C25 | C24 | C23 | 111.3° | 49.5° |
| C25 | C26 | N27 | H11 | 179.6° | 180.0° |
| C26 | C25 | C29 | H12 | 179.1° | 180.0° |
| C16 | C4 | C3 | C5 | 179.2° | 179.7° |
| C16 | C4 | C3 | C2 | 179.1° | 179.7° |
| C16 | C4 | C3 | O18 | 21.4° | 0.3° |
| C16 | C4 | C5 | C6 | 178.8° | 179.7° |
| C16 | C4 | C5 | H7 | 1.2° | 0.3° |
| N10 | S7 | C6 | C5 | 124.7° | 90.0° |
| N10 | S7 | O9 | C6 | 111.2° | 114.1° |
| N10 | S7 | O9 | O8 | 123.6° | 122.9° |
| N10 | S7 | C6 | C1 | 56.9° | 90.1° |
| N10 | S7 | C6 | O8 | 113.8° | 113.5° |
| N28 | C29 | C25 | H12 | 180.0° | 179.6° |
| N28 | C29 | C25 | C24 | 176.6° | 179.6° |
| C29 | N28 | N27 | H11 | 179.8° | 179.7° |
| C4 | C3 | C2 | O18 | 157.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C4 | C3 | O18 | C19 | 58.0° | 85.9° |
| C4 | C3 | C2 | H6 | 178.5° | 180.0° |
| C3 | C4 | C5 | H7 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.1° |
| C5 | C4 | C3 | O18 | 157.8° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.7° | 0.0° |
| C4 | C5 | C6 | S7 | 175.7° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| C2 | C3 | O18 | C19 | 100.9° | 94.1° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | H5 | 179.1° | 179.9° |
| O18 | C3 | C2 | C1 | 156.2° | 180.0° |
| C3 | O18 | C19 | C24 | 174.4° | 174.7° |
| C3 | O18 | C19 | C20 | 5.2° | 5.2° |
| O18 | C3 | C2 | H6 | 23.8° | 0.1° |
| C5 | C6 | S7 | O9 | 10.2° | 156.4° |
| C5 | C6 | C1 | C2 | 3.0° | 0.1° |
| C5 | C6 | C1 | S7 | 178.5° | 179.9° |
| C5 | C6 | S7 | O8 | 121.6° | 23.5° |
| C5 | C6 | C1 | H5 | 177.0° | 180.0° |
| O9 | S7 | C6 | C1 | 171.3° | 23.5° |
| O9 | S7 | C6 | O8 | 131.8° | 133.0° |
| O9 | S7 | N10 | H8 | 57.2° | 1.5° |
| C2 | C1 | C6 | H5 | 180.0° | 179.9° |
| C2 | C1 | C6 | S7 | 175.4° | 180.0° |
| O18 | C19 | C24 | C25 | 8.4° | 0.0° |
| O18 | C19 | C24 | C20 | 179.6° | 179.9° |
| O18 | C19 | C24 | C23 | 177.0° | 179.5° |
| O18 | C19 | C20 | C21 | 178.3° | 179.9° |
| O18 | C19 | C20 | H2 | 1.8° | 0.3° |
| C1 | C6 | S7 | O8 | 56.9° | 156.5° |
| C6 | C1 | C2 | H6 | 179.1° | 179.9° |
| C1 | C6 | C5 | H7 | 177.2° | 180.0° |
| S7 | C6 | C1 | H5 | 4.6° | 0.1° |
| S7 | C6 | C5 | H7 | 4.3° | 0.0° |
| C6 | S7 | N10 | H8 | 171.4° | 115.1° |
| O8 | S7 | N10 | H8 | 73.9° | 131.4° |
| C29 | C25 | C24 | C19 | 119.7° | 50.0° |
| C29 | C25 | C24 | C23 | 65.8° | 130.5° |
| C29 | C25 | C26 | H4 | 179.2° | 180.0° |
| C25 | C24 | C19 | C23 | 174.6° | 179.5° |
| C25 | C24 | C19 | C20 | 171.2° | 180.0° |
| C25 | C24 | C23 | C22 | 172.3° | 179.8° |
| C24 | C25 | C26 | H4 | 3.2° | 0.0° |
| C25 | C24 | C23 | H10 | 7.7° | 0.2° |
| C24 | C25 | C29 | H12 | 3.4° | 0.0° |
| C24 | C19 | C20 | C21 | 2.2° | 0.0° |
| C19 | C24 | C23 | C22 | 2.4° | 0.7° |
| C24 | C19 | C20 | H2 | 177.8° | 179.7° |
| C19 | C24 | C23 | H10 | 177.7° | 179.7° |
| C20 | C19 | C24 | C23 | 3.5° | 0.5° |
| C19 | C20 | C21 | H2 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H3 | 179.8° | 179.8° |
| C24 | C23 | C22 | H10 | 180.0° | 179.6° |
| C24 | C23 | C22 | C21 | 0.0° | 0.4° |
| C24 | C23 | C22 | CL | 179.6° | 179.5° |
| C20 | C21 | C22 | C23 | 1.3° | 0.1° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | CL | 178.3° | 180.0° |
| C23 | C22 | C21 | CL | 179.6° | 180.0° |
| C23 | C22 | C21 | H3 | 178.7° | 180.0° |
| C22 | C21 | C20 | H2 | 179.8° | 180.0° |
| C21 | C22 | C23 | H10 | 180.0° | 179.9° |
| CL | C22 | C21 | H3 | 1.7° | 0.0° |
| CL | C22 | C23 | H10 | 0.4° | 0.1° |
| H1 | C13 | C14 | H9 | 0.1° | 0.2° |
| H2 | C20 | C21 | H3 | 0.2° | 0.0° |
| H4 | C26 | N27 | H11 | 0.4° | 0.2° |
| H5 | C1 | C2 | H6 | 0.9° | 0.0° |
