4L7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C | sing | 1.89Å | 1.87Å | |
| C1 | C | doub | 1.34Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| C | S | sing | 1.71Å | 1.73Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| N2 | C16 | doub | 1.30Å | 1.34Å | |
| N2 | C11 | sing | 1.36Å | 1.40Å | |
| C16 | N1 | sing | 1.36Å | 1.35Å | |
| C3 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.46Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C15 | sing | 1.35Å | 1.40Å | |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | N | sing | 1.49Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C8 | sing | 1.54Å | 1.56Å | |
| C4 | O | doub | 1.21Å | 1.22Å | |
| N | C7 | sing | 1.49Å | 1.45Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | C1 | 126.6° | 124.5° |
| BR | C | S | 120.3° | 124.5° |
| C | C1 | C2 | 112.1° | 115.1° |
| C1 | C | S | 113.1° | 111.0° |
| C | C1 | H | 124.0° | 122.4° |
| C1 | C2 | C3 | 113.9° | 113.3° |
| C2 | C1 | H | 123.9° | 122.5° |
| C1 | C2 | H1 | 123.0° | 123.4° |
| C | S | C3 | 90.3° | 91.6° |
| C2 | C3 | S | 110.5° | 109.0° |
| C2 | C3 | C4 | 129.1° | 125.5° |
| C3 | C2 | H1 | 123.0° | 123.3° |
| C16 | N2 | C11 | 116.5° | 121.6° |
| N2 | C16 | N1 | 124.9° | 123.3° |
| N2 | C16 | H13 | 117.6° | 118.3° |
| N2 | C11 | C10 | 117.9° | 121.7° |
| N2 | C11 | C12 | 122.5° | 119.0° |
| C16 | N1 | C15 | 122.3° | 120.6° |
| C16 | N1 | H12 | 118.9° | 119.7° |
| N1 | C16 | H13 | 117.6° | 118.4° |
| S | C3 | C4 | 120.3° | 125.4° |
| C3 | C4 | C5 | 117.1° | 120.0° |
| C3 | C4 | O | 121.4° | 120.0° |
| C11 | C10 | C9 | 120.5° | 119.7° |
| C10 | C11 | C12 | 119.7° | 119.4° |
| C11 | C10 | H9 | 119.8° | 120.2° |
| C10 | C9 | C8 | 120.3° | 119.6° |
| C10 | C9 | C14 | 118.9° | 120.8° |
| C9 | C10 | H9 | 119.8° | 120.1° |
| N1 | C15 | C12 | 115.0° | 117.4° |
| N1 | C15 | O1 | 121.3° | 121.3° |
| C15 | N1 | H12 | 118.8° | 119.7° |
| C11 | C12 | C15 | 118.7° | 118.0° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C5 | C6 | N | 108.2° | 104.6° |
| C6 | C5 | C4 | 111.1° | 110.3° |
| C6 | C5 | C8 | 102.2° | 105.0° |
| C6 | C5 | H2 | 109.1° | 110.4° |
| C5 | C6 | H4 | 109.8° | 110.4° |
| C5 | C6 | H3 | 109.8° | 110.4° |
| C6 | N | C7 | 106.8° | 104.2° |
| N | C6 | H4 | 109.8° | 110.5° |
| N | C6 | H3 | 109.8° | 110.4° |
| C6 | N | H5 | 110.2° | 111.0° |
| C4 | C5 | C8 | 115.9° | 110.3° |
| C5 | C4 | O | 121.6° | 120.0° |
| C4 | C5 | H2 | 109.3° | 110.3° |
| C5 | C8 | C7 | 99.4° | 105.1° |
| C5 | C8 | C9 | 115.9° | 110.3° |
| C8 | C5 | H2 | 108.9° | 110.3° |
| C5 | C8 | H8 | 109.2° | 110.3° |
| N | C7 | C8 | 107.7° | 104.6° |
| N | C7 | H6 | 109.9° | 110.5° |
| N | C7 | H7 | 109.9° | 110.5° |
| C7 | N | H5 | 110.1° | 111.0° |
| C7 | C8 | C9 | 112.8° | 110.3° |
| C8 | C7 | H6 | 109.9° | 110.4° |
| C8 | C7 | H7 | 109.9° | 110.4° |
| C7 | C8 | H8 | 109.2° | 110.4° |
| C8 | C9 | C14 | 120.1° | 119.6° |
| C9 | C8 | H8 | 109.8° | 110.3° |
| C9 | C14 | C13 | 121.1° | 120.6° |
| C9 | C14 | H11 | 119.4° | 119.7° |
| C15 | C12 | C13 | 121.7° | 121.9° |
| C12 | C15 | O1 | 123.6° | 121.3° |
| C12 | C13 | C14 | 120.0° | 119.5° |
| C12 | C13 | H10 | 120.0° | 120.3° |
| C14 | C13 | H10 | 120.0° | 120.2° |
| C13 | C14 | H11 | 119.5° | 119.7° |
| H4 | C6 | H3 | 109.5° | 110.4° |
| H6 | C7 | H7 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | C1 | S | 178.7° | 179.9° |
| BR | C | C1 | C2 | 178.1° | 180.0° |
| BR | C | S | C3 | 178.4° | 179.9° |
| BR | C | C1 | H | 1.9° | 0.4° |
| C | C1 | C2 | H | 180.0° | 179.6° |
| C | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C | S | C3 | 0.4° | 0.0° |
| C | C1 | C2 | H1 | 179.4° | 180.0° |
| C2 | C1 | C | S | 0.6° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | S | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 177.1° | 180.0° |
| C | S | C3 | C2 | 0.1° | 0.0° |
| C | S | C3 | C4 | 177.7° | 180.0° |
| S | C | C1 | H | 179.4° | 179.7° |
| C2 | C3 | S | C4 | 177.6° | 180.0° |
| C2 | C3 | C4 | C5 | 5.2° | 179.7° |
| C2 | C3 | C4 | O | 174.5° | 0.0° |
| C3 | C2 | C1 | H | 179.4° | 179.7° |
| N2 | C16 | N1 | H13 | 180.0° | 180.0° |
| C16 | N2 | C11 | C10 | 178.8° | 180.0° |
| N2 | C16 | N1 | C15 | 1.9° | 0.0° |
| C16 | N2 | C11 | C12 | 1.4° | 0.3° |
| N2 | C16 | N1 | H12 | 178.1° | 180.0° |
| C11 | N2 | C16 | N1 | 1.0° | 0.0° |
| N2 | C11 | C10 | C12 | 179.8° | 179.7° |
| N2 | C11 | C10 | C9 | 179.5° | 180.0° |
| N2 | C11 | C12 | C15 | 2.7° | 0.6° |
| N2 | C11 | C12 | C13 | 176.5° | 180.0° |
| C11 | N2 | C16 | H13 | 179.0° | 180.0° |
| N2 | C11 | C10 | H9 | 0.4° | 0.1° |
| C16 | N1 | C15 | H12 | 180.0° | 180.0° |
| C16 | N1 | C15 | C12 | 0.5° | 0.3° |
| C16 | N1 | C15 | O1 | 179.5° | 180.0° |
| S | C3 | C4 | C5 | 171.8° | 0.3° |
| S | C3 | C4 | O | 8.4° | 180.0° |
| S | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 68.0° | 94.7° |
| C3 | C4 | C5 | O | 179.7° | 179.7° |
| C3 | C4 | C5 | C8 | 176.0° | 149.7° |
| C3 | C4 | C5 | H2 | 52.5° | 27.6° |
| C4 | C3 | C2 | H1 | 2.9° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 165.0° | 180.0° |
| C11 | C10 | C9 | C14 | 5.2° | 0.1° |
| C10 | C11 | C12 | C15 | 177.5° | 179.8° |
| C10 | C11 | C12 | C13 | 3.4° | 0.4° |
| C9 | C10 | C11 | C12 | 0.6° | 0.4° |
| C10 | C9 | C8 | C5 | 46.5° | 120.1° |
| C10 | C9 | C8 | C7 | 67.2° | 124.3° |
| C10 | C9 | C8 | C14 | 170.1° | 179.9° |
| C10 | C9 | C14 | C13 | 6.0° | 0.3° |
| C10 | C9 | C14 | H11 | 174.0° | 179.9° |
| C10 | C9 | C8 | H8 | 170.7° | 2.1° |
| N1 | C15 | C12 | C11 | 1.7° | 0.6° |
| N1 | C15 | C12 | O1 | 180.0° | 179.7° |
| N1 | C15 | C12 | C13 | 177.4° | 180.0° |
| C15 | N1 | C16 | H13 | 178.1° | 180.0° |
| C11 | C12 | C15 | C13 | 179.1° | 179.4° |
| C11 | C12 | C15 | O1 | 178.3° | 179.7° |
| C11 | C12 | C13 | C14 | 2.7° | 0.0° |
| C12 | C11 | C10 | H9 | 179.4° | 179.7° |
| C11 | C12 | C13 | H10 | 177.3° | 180.0° |
| C5 | C6 | N | H4 | 119.8° | 118.8° |
| C5 | C6 | N | H3 | 119.8° | 118.8° |
| C6 | C5 | C4 | C8 | 116.1° | 115.6° |
| C6 | C5 | C4 | H2 | 120.5° | 122.3° |
| C6 | C5 | C8 | H2 | 115.3° | 119.0° |
| C6 | C5 | C4 | O | 112.3° | 85.6° |
| C5 | C6 | N | C7 | 3.4° | 39.5° |
| C6 | C5 | C8 | C7 | 37.0° | 0.0° |
| C6 | C5 | C8 | C9 | 158.1° | 118.9° |
| C5 | C6 | H4 | H3 | 120.6° | 122.4° |
| C5 | C6 | N | H5 | 116.2° | 159.0° |
| C6 | C5 | C8 | H8 | 77.3° | 118.9° |
| N | C6 | C5 | C4 | 150.8° | 95.0° |
| N | C6 | C5 | C8 | 26.6° | 23.8° |
| C6 | N | C7 | H5 | 119.6° | 119.5° |
| C6 | N | C7 | C8 | 21.7° | 39.5° |
| N | C6 | C5 | H2 | 88.6° | 142.8° |
| N | C6 | H4 | H3 | 120.6° | 122.4° |
| C6 | N | C7 | H6 | 98.0° | 79.3° |
| C6 | N | C7 | H7 | 141.4° | 158.3° |
| C4 | C5 | C8 | H2 | 123.7° | 122.1° |
| C4 | C5 | C8 | C7 | 158.0° | 118.9° |
| C4 | C5 | C8 | C9 | 80.9° | 122.2° |
| C4 | C5 | C6 | H4 | 89.4° | 146.1° |
| C4 | C5 | C6 | H3 | 31.0° | 23.7° |
| C4 | C5 | C8 | H8 | 43.7° | 0.0° |
| C8 | C5 | C4 | O | 3.8° | 30.0° |
| C5 | C8 | C7 | N | 37.2° | 23.9° |
| C5 | C8 | C7 | C9 | 123.4° | 118.9° |
| C5 | C8 | C7 | H8 | 114.3° | 118.9° |
| C5 | C8 | C9 | H8 | 124.2° | 122.2° |
| C5 | C8 | C9 | C14 | 143.4° | 60.0° |
| C8 | C5 | C6 | H4 | 146.4° | 95.0° |
| C8 | C5 | C6 | H3 | 93.2° | 142.6° |
| C5 | C8 | C7 | H6 | 82.5° | 94.9° |
| C5 | C8 | C7 | H7 | 157.0° | 142.8° |
| O | C4 | C5 | H2 | 127.2° | 152.1° |
| N | C7 | C8 | H6 | 119.7° | 118.8° |
| N | C7 | C8 | H7 | 119.7° | 118.9° |
| N | C7 | C8 | C9 | 160.6° | 142.8° |
| C7 | N | C6 | H4 | 123.2° | 79.3° |
| C7 | N | C6 | H3 | 116.4° | 158.3° |
| N | C7 | H6 | H7 | 120.8° | 122.6° |
| N | C7 | C8 | H8 | 77.0° | 95.0° |
| C7 | C8 | C9 | H8 | 122.1° | 122.2° |
| C7 | C8 | C9 | C14 | 102.9° | 55.6° |
| C7 | C8 | C5 | H2 | 78.3° | 119.0° |
| C8 | C7 | H6 | H7 | 120.8° | 122.3° |
| C8 | C7 | N | H5 | 141.3° | 159.0° |
| C8 | C9 | C14 | C13 | 164.3° | 179.7° |
| C9 | C8 | C5 | H2 | 42.8° | 0.1° |
| C9 | C8 | C7 | H6 | 40.9° | 23.9° |
| C9 | C8 | C7 | H7 | 79.7° | 98.3° |
| C8 | C9 | C10 | H9 | 15.0° | 0.1° |
| C8 | C9 | C14 | H11 | 15.7° | 0.0° |
| C9 | C14 | C13 | C12 | 2.0° | 0.3° |
| C9 | C14 | C13 | H11 | 180.0° | 179.7° |
| C14 | C9 | C10 | H9 | 174.8° | 180.0° |
| C9 | C14 | C13 | H10 | 178.0° | 179.7° |
| C14 | C9 | C8 | H8 | 19.2° | 177.8° |
| C15 | C12 | C13 | C14 | 178.2° | 179.4° |
| C12 | C15 | N1 | H12 | 179.5° | 179.7° |
| C15 | C12 | C13 | H10 | 1.8° | 0.6° |
| C13 | C12 | C15 | O1 | 2.5° | 0.3° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 178.0° | 179.9° |
| O1 | C15 | N1 | H12 | 0.5° | 0.0° |
| H2 | C5 | C6 | H4 | 31.2° | 24.0° |
| H2 | C5 | C6 | H3 | 151.6° | 98.4° |
| H2 | C5 | C8 | H8 | 167.4° | 122.1° |
| H4 | C6 | N | H5 | 3.6° | 40.2° |
| H3 | C6 | N | H5 | 124.0° | 82.2° |
| H6 | C7 | N | H5 | 21.6° | 40.3° |
| H6 | C7 | C8 | H8 | 163.2° | 146.2° |
| H7 | C7 | N | H5 | 98.9° | 82.2° |
| H7 | C7 | C8 | H8 | 42.7° | 23.9° |
| H | C1 | C2 | H1 | 0.6° | 0.3° |
| H12 | N1 | C16 | H13 | 1.9° | 0.0° |
| H10 | C13 | C14 | H11 | 2.0° | 0.1° |
