J7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C6 | sing | 1.40Å | 1.36Å | |
| BR2 | C13 | sing | 1.89Å | 1.89Å | |
| C6 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C2 | sing | 1.40Å | 1.43Å | |
| N8 | C9 | sing | 1.35Å | 1.37Å | |
| N16 | C9 | sing | 1.35Å | 1.37Å | |
| N16 | C14 | sing | 1.40Å | 1.36Å | |
| C13 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C14 | S15 | sing | 1.77Å | 1.74Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | trip | 1.17Å | 1.19Å | |
| C17 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | N11 | doub | 1.31Å | 1.26Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CL7 | sing | 1.74Å | 1.72Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.52Å | |
| S15 | N11 | sing | 1.70Å | 1.63Å | Aromatic |
| C26 | O27 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| O27 | H11 | sing | 0.97Å | 0.95Å | |
| N28 | H12 | sing | 0.97Å | 1.00Å | |
| N28 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C6 | C3 | 119.6° | 120.5° |
| N28 | C6 | C2 | 121.1° | 120.5° |
| C6 | N28 | H12 | 109.5° | 120.0° |
| C6 | N28 | H13 | 109.5° | 120.0° |
| BR2 | C13 | C14 | 129.2° | 122.7° |
| BR2 | C13 | C12 | 119.6° | 122.7° |
| C3 | C6 | C2 | 119.4° | 119.0° |
| C6 | C3 | N4 | 120.1° | 120.7° |
| C6 | C3 | H2 | 119.9° | 119.6° |
| C6 | C2 | N8 | 118.6° | 120.8° |
| C6 | C2 | C1 | 118.6° | 118.2° |
| C24 | C23 | C22 | 119.4° | 120.1° |
| C23 | C24 | C19 | 119.0° | 119.8° |
| C24 | C23 | H5 | 120.3° | 119.9° |
| C23 | C24 | H6 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.7° | 120.3° |
| C23 | C22 | H4 | 119.7° | 119.8° |
| C22 | C23 | H5 | 120.3° | 119.9° |
| C24 | C19 | C18 | 119.0° | 120.1° |
| C24 | C19 | C20 | 122.1° | 119.7° |
| C19 | C24 | H6 | 120.5° | 120.1° |
| C3 | N4 | C5 | 121.6° | 121.9° |
| N4 | C3 | H2 | 120.0° | 119.6° |
| C2 | N8 | C9 | 123.1° | 120.0° |
| N8 | C2 | C1 | 122.7° | 120.9° |
| C2 | N8 | H9 | 118.5° | 120.0° |
| N8 | C9 | N16 | 120.8° | 120.0° |
| N8 | C9 | O10 | 118.0° | 120.0° |
| C9 | N8 | H9 | 118.5° | 120.0° |
| C9 | N16 | C14 | 129.7° | 120.0° |
| N16 | C9 | O10 | 121.2° | 120.0° |
| C9 | N16 | H10 | 115.1° | 120.0° |
| N16 | C14 | C13 | 130.4° | 127.6° |
| N16 | C14 | S15 | 121.0° | 127.5° |
| C14 | N16 | H10 | 115.1° | 120.0° |
| C14 | C13 | C12 | 111.2° | 114.6° |
| C13 | C14 | S15 | 107.6° | 104.9° |
| C13 | C12 | C17 | 121.1° | 121.1° |
| C13 | C12 | N11 | 114.2° | 117.7° |
| C2 | C1 | C5 | 118.5° | 119.2° |
| C2 | C1 | H1 | 120.8° | 120.4° |
| C22 | C21 | C20 | 120.5° | 120.2° |
| C22 | C21 | C26 | 120.3° | 119.9° |
| C21 | C22 | H4 | 119.7° | 119.8° |
| C14 | S15 | N11 | 93.9° | 95.4° |
| N4 | C5 | C1 | 121.9° | 121.0° |
| N4 | C5 | CL7 | 118.4° | 119.5° |
| C18 | C19 | C20 | 118.9° | 120.2° |
| C19 | C18 | C17 | 178.7° | 180.0° |
| C19 | C20 | C21 | 118.2° | 119.8° |
| C19 | C20 | H3 | 120.9° | 120.1° |
| C18 | C17 | C12 | 176.8° | 180.0° |
| C17 | C12 | N11 | 124.8° | 121.2° |
| C12 | N11 | S15 | 113.0° | 107.4° |
| C1 | C5 | CL7 | 119.6° | 119.5° |
| C5 | C1 | H1 | 120.8° | 120.4° |
| C20 | C21 | C26 | 119.1° | 119.9° |
| C21 | C20 | H3 | 120.9° | 120.1° |
| C21 | C26 | O27 | 105.3° | 109.5° |
| C21 | C26 | H7 | 110.5° | 109.5° |
| C21 | C26 | H8 | 110.5° | 109.5° |
| O27 | C26 | H7 | 110.5° | 109.4° |
| O27 | C26 | H8 | 110.5° | 109.5° |
| C26 | O27 | H11 | 109.5° | 114.1° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H12 | N28 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C6 | C3 | C2 | 179.2° | 179.8° |
| N28 | C6 | C3 | N4 | 179.7° | 180.0° |
| N28 | C6 | C2 | N8 | 5.0° | 0.3° |
| N28 | C6 | C2 | C1 | 179.5° | 179.8° |
| N28 | C6 | C3 | H2 | 0.3° | 0.4° |
| C6 | N28 | H12 | H13 | 120.0° | 179.9° |
| BR2 | C13 | C14 | N16 | 10.0° | 0.1° |
| BR2 | C13 | C14 | C12 | 178.0° | 179.9° |
| BR2 | C13 | C14 | S15 | 178.2° | 180.0° |
| BR2 | C13 | C12 | C17 | 0.3° | 0.2° |
| BR2 | C13 | C12 | N11 | 179.3° | 179.9° |
| C6 | C3 | N4 | H2 | 180.0° | 179.6° |
| C3 | C6 | C2 | N8 | 175.9° | 179.9° |
| C3 | C6 | C2 | C1 | 0.4° | 0.0° |
| C6 | C3 | N4 | C5 | 0.0° | 0.5° |
| C3 | C6 | N28 | H12 | 180.0° | 0.0° |
| C3 | C6 | N28 | H13 | 60.0° | 179.9° |
| C2 | C6 | C3 | N4 | 1.1° | 0.2° |
| C6 | C2 | N8 | C1 | 175.3° | 179.9° |
| C6 | C2 | N8 | C9 | 137.2° | 155.6° |
| C6 | C2 | C1 | C5 | 1.4° | 0.0° |
| C6 | C2 | C1 | H1 | 178.6° | 179.7° |
| C2 | C6 | C3 | H2 | 178.9° | 179.8° |
| C6 | C2 | N8 | H9 | 42.8° | 24.5° |
| C2 | C6 | N28 | H12 | 0.9° | 179.8° |
| C2 | C6 | N28 | H13 | 119.1° | 0.3° |
| C24 | C23 | C22 | H5 | 180.0° | 179.5° |
| C23 | C24 | C19 | H6 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.8° | 0.2° |
| C23 | C24 | C19 | C18 | 179.6° | 179.8° |
| C23 | C24 | C19 | C20 | 0.7° | 0.5° |
| C24 | C23 | C22 | H4 | 179.2° | 179.8° |
| C22 | C23 | C24 | C19 | 0.4° | 0.5° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 1.7° | 0.0° |
| C23 | C22 | C21 | C26 | 179.2° | 180.0° |
| C22 | C23 | C24 | H6 | 179.6° | 180.0° |
| C24 | C19 | C18 | C20 | 178.9° | 179.7° |
| C24 | C19 | C18 | C17 | 114.3° | 109.9° |
| C24 | C19 | C20 | C21 | 1.5° | 0.3° |
| C24 | C19 | C20 | H3 | 178.5° | 179.8° |
| C19 | C24 | C23 | H5 | 179.6° | 180.0° |
| C3 | N4 | C5 | C1 | 1.9° | 0.5° |
| C3 | N4 | C5 | CL7 | 178.8° | 179.5° |
| C2 | N8 | C9 | H9 | 180.0° | 180.0° |
| C2 | N8 | C9 | N16 | 174.7° | 174.2° |
| C2 | N8 | C9 | O10 | 4.9° | 5.7° |
| N8 | C2 | C1 | C5 | 173.9° | 179.9° |
| N8 | C2 | C1 | H1 | 6.1° | 0.3° |
| N8 | C9 | N16 | O10 | 179.5° | 179.9° |
| N8 | C9 | N16 | C14 | 172.9° | 180.0° |
| C9 | N8 | C2 | C1 | 38.0° | 24.5° |
| N8 | C9 | N16 | H10 | 7.1° | 0.1° |
| C9 | N16 | C14 | H10 | 180.0° | 179.9° |
| C9 | N16 | C14 | C13 | 173.2° | 179.9° |
| C9 | N16 | C14 | S15 | 6.3° | 0.0° |
| N16 | C9 | N8 | H9 | 5.3° | 5.7° |
| N16 | C14 | C13 | S15 | 168.2° | 180.0° |
| N16 | C14 | C13 | C12 | 171.9° | 180.0° |
| C14 | N16 | C9 | O10 | 7.6° | 0.1° |
| N16 | C14 | S15 | N11 | 173.0° | 180.0° |
| C14 | C13 | C12 | C17 | 178.5° | 179.7° |
| C14 | C13 | C12 | N11 | 2.5° | 0.0° |
| C13 | C14 | S15 | N11 | 3.4° | 0.0° |
| C13 | C14 | N16 | H10 | 6.8° | 0.0° |
| C12 | C13 | C14 | S15 | 3.7° | 0.1° |
| C13 | C12 | C17 | C18 | 51.5° | 109.4° |
| C13 | C12 | C17 | N11 | 178.9° | 179.8° |
| C13 | C12 | N11 | S15 | 0.2° | 0.0° |
| C2 | C1 | C5 | N4 | 2.5° | 0.2° |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C5 | CL7 | 179.5° | 179.7° |
| C1 | C2 | N8 | H9 | 141.9° | 155.5° |
| C22 | C21 | C20 | C19 | 2.0° | 0.0° |
| C22 | C21 | C20 | C26 | 177.6° | 180.0° |
| C22 | C21 | C26 | O27 | 74.0° | 90.0° |
| C22 | C21 | C20 | H3 | 178.1° | 179.9° |
| C21 | C22 | C23 | H5 | 179.2° | 179.7° |
| C22 | C21 | C26 | H7 | 45.3° | 29.9° |
| C22 | C21 | C26 | H8 | 166.6° | 150.0° |
| O10 | C9 | N8 | H9 | 175.1° | 174.3° |
| O10 | C9 | N16 | H10 | 172.5° | 180.0° |
| C14 | S15 | N11 | C12 | 2.1° | 0.0° |
| S15 | C14 | N16 | H10 | 173.6° | 180.0° |
| N4 | C5 | C1 | CL7 | 176.9° | 179.9° |
| N4 | C5 | C1 | H1 | 177.5° | 180.0° |
| C5 | N4 | C3 | H2 | 180.0° | 180.0° |
| C19 | C18 | C17 | C12 | 15.5° | 180.0° |
| C18 | C19 | C20 | C21 | 179.6° | 180.0° |
| C18 | C19 | C20 | H3 | 0.4° | 0.1° |
| C18 | C19 | C24 | H6 | 0.4° | 0.3° |
| C20 | C19 | C18 | C17 | 64.6° | 70.4° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C19 | C20 | C21 | C26 | 179.5° | 180.0° |
| C20 | C19 | C24 | H6 | 179.3° | 180.0° |
| C18 | C17 | C12 | N11 | 127.4° | 70.4° |
| C17 | C12 | N11 | S15 | 178.7° | 179.8° |
| CL7 | C5 | C1 | H1 | 0.5° | 0.0° |
| C20 | C21 | C26 | O27 | 103.6° | 90.0° |
| C20 | C21 | C22 | H4 | 178.3° | 180.0° |
| C20 | C21 | C26 | H7 | 137.1° | 150.1° |
| C20 | C21 | C26 | H8 | 15.8° | 30.0° |
| C21 | C26 | O27 | H7 | 119.4° | 120.0° |
| C21 | C26 | O27 | H8 | 119.3° | 120.0° |
| C26 | C21 | C20 | H3 | 0.5° | 0.0° |
| C26 | C21 | C22 | H4 | 0.8° | 0.0° |
| C21 | C26 | H7 | H8 | 121.9° | 120.0° |
| C21 | C26 | O27 | H11 | 180.0° | 180.0° |
| O27 | C26 | H7 | H8 | 121.9° | 120.0° |
| H4 | C22 | C23 | H5 | 0.8° | 0.3° |
| H5 | C23 | C24 | H6 | 0.3° | 0.5° |
| H7 | C26 | O27 | H11 | 60.6° | 60.0° |
| H8 | C26 | O27 | H11 | 60.6° | 60.0° |
