967
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| N10 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| N10 | C13 | sing | 1.32Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.39Å | 1.38Å | |
| N9 | C6 | sing | 1.35Å | 1.39Å | |
| C20 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | S5 | sing | 1.71Å | 1.73Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.38Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C13 | C11 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C2 | sing | 1.45Å | 1.46Å | Aromatic |
| O14 | S1 | doub | 1.42Å | 1.43Å | |
| C6 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | S12 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.66Å | |
| S1 | O15 | doub | 1.42Å | 1.42Å | |
| C11 | S5 | sing | 1.76Å | 1.69Å | Aromatic |
| C11 | BR18 | sing | 1.89Å | 1.87Å | |
| C2 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
| S12 | C7 | sing | 1.75Å | 1.73Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C19 | 121.0° | 120.6° |
| C21 | C22 | C20 | 120.4° | 120.2° |
| C22 | C21 | H5 | 119.5° | 119.7° |
| C21 | C22 | H6 | 119.8° | 119.9° |
| C21 | C19 | C8 | 119.8° | 120.5° |
| C19 | C21 | H5 | 119.5° | 119.7° |
| C21 | C19 | H7 | 120.1° | 119.8° |
| C22 | C20 | C16 | 118.8° | 120.1° |
| C22 | C20 | H4 | 120.6° | 120.0° |
| C20 | C22 | H6 | 119.8° | 119.8° |
| C19 | C8 | C16 | 118.4° | 118.8° |
| C19 | C8 | C2 | 128.0° | 129.3° |
| C8 | C19 | H7 | 120.1° | 119.8° |
| C4 | N10 | C13 | 109.5° | 116.9° |
| N10 | C4 | N9 | 120.9° | 124.9° |
| N10 | C4 | S5 | 115.4° | 110.2° |
| N10 | C13 | C11 | 114.9° | 114.6° |
| N10 | C13 | H3 | 122.6° | 122.7° |
| C4 | N9 | C6 | 122.3° | 120.0° |
| N9 | C4 | S5 | 123.3° | 124.9° |
| C4 | N9 | H8 | 118.8° | 120.0° |
| N9 | C6 | N3 | 117.1° | 120.0° |
| N9 | C6 | O17 | 122.3° | 120.0° |
| C6 | N9 | H8 | 118.8° | 120.0° |
| C20 | C16 | C8 | 121.6° | 119.8° |
| C20 | C16 | S12 | 127.2° | 130.5° |
| C16 | C20 | H4 | 120.6° | 119.9° |
| C4 | S5 | C11 | 88.0° | 90.3° |
| C6 | N3 | S1 | 122.3° | 120.0° |
| N3 | C6 | O17 | 120.6° | 120.0° |
| C6 | N3 | H1 | 118.8° | 120.0° |
| N3 | S1 | O14 | 107.5° | 106.4° |
| N3 | S1 | C2 | 108.9° | 107.2° |
| N3 | S1 | O15 | 104.2° | 106.4° |
| S1 | N3 | H1 | 118.8° | 120.0° |
| C13 | C11 | S5 | 112.1° | 108.1° |
| C13 | C11 | BR18 | 128.4° | 125.9° |
| C11 | C13 | H3 | 122.6° | 122.7° |
| C16 | C8 | C2 | 113.7° | 111.8° |
| C8 | C16 | S12 | 111.2° | 109.7° |
| C8 | C2 | S1 | 122.9° | 122.6° |
| C8 | C2 | C7 | 108.5° | 114.9° |
| O14 | S1 | C2 | 110.0° | 106.4° |
| O14 | S1 | O15 | 116.7° | 123.2° |
| C16 | S12 | C7 | 90.7° | 92.2° |
| C2 | S1 | O15 | 109.1° | 106.4° |
| S1 | C2 | C7 | 128.6° | 122.6° |
| S5 | C11 | BR18 | 119.4° | 126.0° |
| C2 | C7 | S12 | 115.9° | 111.4° |
| C2 | C7 | H2 | 122.1° | 124.3° |
| S12 | C7 | H2 | 122.1° | 124.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C19 | H5 | 180.0° | 179.8° |
| C21 | C22 | C20 | H6 | 180.0° | 179.9° |
| C22 | C21 | C19 | C8 | 0.4° | 0.1° |
| C21 | C22 | C20 | C16 | 1.1° | 0.0° |
| C21 | C22 | C20 | H4 | 178.9° | 179.9° |
| C22 | C21 | C19 | H7 | 179.5° | 179.9° |
| C19 | C21 | C22 | C20 | 0.9° | 0.1° |
| C21 | C19 | C8 | H7 | 180.0° | 180.0° |
| C21 | C19 | C8 | C16 | 0.3° | 0.0° |
| C21 | C19 | C8 | C2 | 179.9° | 179.9° |
| C19 | C21 | C22 | H6 | 179.1° | 180.0° |
| C22 | C20 | C16 | H4 | 180.0° | 179.9° |
| C22 | C20 | C16 | C8 | 1.0° | 0.1° |
| C22 | C20 | C16 | S12 | 179.3° | 179.9° |
| C20 | C22 | C21 | H5 | 179.1° | 179.9° |
| C19 | C8 | C16 | C20 | 0.6° | 0.1° |
| C19 | C8 | C16 | C2 | 179.7° | 179.9° |
| C19 | C8 | C16 | S12 | 179.1° | 180.0° |
| C19 | C8 | C2 | S1 | 1.0° | 0.2° |
| C19 | C8 | C2 | C7 | 179.2° | 179.8° |
| C8 | C19 | C21 | H5 | 179.6° | 179.9° |
| N10 | C4 | N9 | S5 | 172.7° | 179.6° |
| N10 | C4 | N9 | C6 | 148.4° | 0.3° |
| C4 | N10 | C13 | C11 | 1.8° | 0.0° |
| N10 | C4 | S5 | C11 | 2.4° | 0.1° |
| C4 | N10 | C13 | H3 | 178.2° | 180.0° |
| N10 | C4 | N9 | H8 | 31.6° | 179.7° |
| C13 | N10 | C4 | N9 | 176.0° | 179.8° |
| C13 | N10 | C4 | S5 | 2.8° | 0.1° |
| N10 | C13 | C11 | H3 | 180.0° | 180.0° |
| N10 | C13 | C11 | S5 | 0.0° | 0.0° |
| N10 | C13 | C11 | BR18 | 179.5° | 179.9° |
| C4 | N9 | C6 | H8 | 180.0° | 180.0° |
| C4 | N9 | C6 | N3 | 176.9° | 180.0° |
| C4 | N9 | C6 | O17 | 4.2° | 0.0° |
| N9 | C4 | S5 | C11 | 175.5° | 179.8° |
| C6 | N9 | C4 | S5 | 24.3° | 180.0° |
| N9 | C6 | N3 | O17 | 179.0° | 180.0° |
| N9 | C6 | N3 | S1 | 178.6° | 175.0° |
| N9 | C6 | N3 | H1 | 1.4° | 5.4° |
| C20 | C16 | C8 | S12 | 178.6° | 179.9° |
| C20 | C16 | C8 | C2 | 179.8° | 180.0° |
| C20 | C16 | S12 | C7 | 179.2° | 180.0° |
| C16 | C20 | C22 | H6 | 178.9° | 179.9° |
| C4 | S5 | C11 | C13 | 1.3° | 0.0° |
| C4 | S5 | C11 | BR18 | 179.2° | 180.0° |
| S5 | C4 | N9 | H8 | 155.7° | 0.0° |
| C6 | N3 | S1 | H1 | 180.0° | 179.6° |
| C6 | N3 | S1 | O14 | 162.2° | 177.8° |
| C6 | N3 | S1 | C2 | 78.7° | 64.3° |
| C6 | N3 | S1 | O15 | 37.6° | 49.2° |
| N3 | C6 | N9 | H8 | 3.1° | 0.0° |
| N3 | S1 | C2 | C8 | 84.5° | 64.5° |
| N3 | S1 | O14 | C2 | 118.5° | 114.1° |
| N3 | S1 | O14 | O15 | 116.6° | 122.9° |
| S1 | N3 | C6 | O17 | 2.5° | 5.0° |
| N3 | S1 | C2 | O15 | 113.2° | 113.5° |
| N3 | S1 | C2 | C7 | 97.7° | 115.5° |
| C13 | C11 | S5 | BR18 | 179.5° | 179.9° |
| C16 | C8 | C2 | S1 | 179.4° | 179.9° |
| C16 | C8 | C2 | C7 | 1.1° | 0.1° |
| C8 | C16 | S12 | C7 | 0.7° | 0.2° |
| C8 | C16 | C20 | H4 | 179.0° | 180.0° |
| C16 | C8 | C19 | H7 | 179.7° | 179.9° |
| C8 | C2 | S1 | O14 | 33.1° | 49.1° |
| C2 | C8 | C16 | S12 | 1.2° | 0.1° |
| C8 | C2 | S1 | C7 | 177.8° | 180.0° |
| C8 | C2 | S1 | O15 | 162.3° | 178.0° |
| C8 | C2 | C7 | S12 | 0.6° | 0.2° |
| C8 | C2 | C7 | H2 | 179.4° | 180.0° |
| C2 | C8 | C19 | H7 | 0.1° | 0.0° |
| O14 | S1 | C2 | O15 | 129.2° | 132.9° |
| O14 | S1 | C2 | C7 | 144.7° | 130.9° |
| O14 | S1 | N3 | H1 | 17.9° | 1.8° |
| O17 | C6 | N3 | H1 | 177.5° | 174.6° |
| O17 | C6 | N9 | H8 | 175.8° | 180.0° |
| C16 | S12 | C7 | C2 | 0.0° | 0.3° |
| C16 | S12 | C7 | H2 | 180.0° | 180.0° |
| S12 | C16 | C20 | H4 | 0.7° | 0.2° |
| S1 | C2 | C7 | S12 | 178.7° | 179.8° |
| C2 | S1 | N3 | H1 | 101.3° | 115.3° |
| S1 | C2 | C7 | H2 | 1.3° | 0.1° |
| O15 | S1 | C2 | C7 | 15.5° | 2.0° |
| O15 | S1 | N3 | H1 | 142.4° | 131.1° |
| S5 | C11 | C13 | H3 | 180.0° | 180.0° |
| BR18 | C11 | C13 | H3 | 0.6° | 0.1° |
| C2 | C7 | S12 | H2 | 180.0° | 179.7° |
| H4 | C20 | C22 | H6 | 1.1° | 0.0° |
| H5 | C21 | C22 | H6 | 0.9° | 0.2° |
| H5 | C21 | C19 | H7 | 0.5° | 0.1° |
