521
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C7 | sing | 1.44Å | 1.50Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| N1 | S2 | sing | 1.71Å | 1.72Å | |
| N1 | C11 | sing | 1.49Å | 1.49Å | |
| N1 | C9 | sing | 1.41Å | 1.43Å | |
| N2 | S2 | sing | 1.70Å | 1.69Å | |
| N2 | C12 | sing | 1.42Å | 1.41Å | |
| N2 | HN2 | sing | 1.03Å | 1.00Å | |
| C9 | C8 | sing | 1.42Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | CL1 | sing | 1.72Å | 1.72Å | |
| C10 | S1 | sing | 1.71Å | 1.69Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | O1 | doub | 1.22Å | 1.21Å | |
| S2 | O3 | doub | 1.45Å | 1.45Å | |
| S2 | O2 | doub | 1.45Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.4° | 119.1° |
| C4 | C3 | H3 | 119.4° | 120.9° |
| C3 | C4 | C7 | 120.1° | 120.0° |
| C3 | C4 | C5 | 117.9° | 120.0° |
| C7 | C4 | C5 | 122.0° | 120.0° |
| C4 | C7 | C8 | 132.8° | 130.0° |
| C4 | C7 | S1 | 116.6° | 118.2° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.9° |
| C6 | C5 | H5 | 119.6° | 119.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | S1 | 110.5° | 111.9° |
| C7 | C8 | C9 | 112.6° | 112.2° |
| C7 | C8 | CL1 | 124.2° | 124.8° |
| C7 | S1 | C10 | 92.4° | 91.9° |
| S2 | N1 | C11 | 112.3° | 113.7° |
| S2 | N1 | C9 | 124.0° | 120.1° |
| N1 | S2 | N2 | 93.4° | 92.9° |
| N1 | S2 | O3 | 110.3° | 110.3° |
| N1 | S2 | O2 | 109.9° | 109.4° |
| C11 | N1 | C9 | 123.7° | 120.4° |
| N1 | C11 | C12 | 108.1° | 107.2° |
| N1 | C11 | H111 | 109.9° | 111.0° |
| N1 | C11 | H112 | 110.2° | 109.7° |
| N1 | C9 | C8 | 128.2° | 124.1° |
| N1 | C9 | C10 | 122.1° | 123.9° |
| S2 | N2 | C12 | 114.9° | 114.9° |
| S2 | N2 | HN2 | 122.6° | 122.6° |
| N2 | S2 | O3 | 108.8° | 109.1° |
| N2 | S2 | O2 | 108.7° | 109.7° |
| C12 | N2 | HN2 | 122.5° | 122.5° |
| N2 | C12 | C11 | 111.3° | 111.3° |
| N2 | C12 | O1 | 124.3° | 124.4° |
| C8 | C9 | C10 | 109.7° | 112.0° |
| C9 | C8 | CL1 | 123.2° | 123.1° |
| C9 | C10 | S1 | 114.8° | 112.1° |
| C9 | C10 | H10 | 122.6° | 128.0° |
| S1 | C10 | H10 | 122.6° | 120.0° |
| C12 | C11 | H111 | 109.9° | 108.7° |
| C12 | C11 | H112 | 110.2° | 109.3° |
| C11 | C12 | O1 | 124.4° | 124.4° |
| H111 | C11 | H112 | 108.4° | 110.9° |
| O3 | S2 | O2 | 122.0° | 121.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C7 | C5 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C3 | C4 | C7 | C8 | 144.9° | 90.1° |
| C3 | C4 | C7 | S1 | 34.4° | 90.0° |
| H3 | C3 | C4 | C7 | 0.9° | 0.1° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C4 | C5 | C6 | 179.1° | 179.9° |
| C7 | C4 | C5 | H5 | 0.9° | 0.0° |
| C4 | C7 | C8 | S1 | 179.4° | 180.0° |
| C4 | C7 | C8 | C9 | 179.3° | 180.0° |
| C4 | C7 | C8 | CL1 | 1.4° | 0.1° |
| C4 | C7 | S1 | C10 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C7 | C8 | 36.1° | 90.0° |
| C5 | C4 | C7 | S1 | 144.5° | 89.9° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C7 | C8 | C9 | N1 | 177.2° | 180.0° |
| C7 | C8 | C9 | CL1 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.0° |
| C8 | C7 | S1 | C10 | 0.9° | 0.0° |
| S1 | C7 | C8 | C9 | 1.3° | 0.1° |
| C7 | S1 | C10 | C9 | 0.3° | 0.0° |
| S1 | C7 | C8 | CL1 | 178.0° | 180.0° |
| C7 | S1 | C10 | H10 | 179.8° | 180.0° |
| S2 | N1 | C11 | C9 | 179.7° | 153.2° |
| N1 | S2 | N2 | O3 | 112.7° | 112.7° |
| N1 | S2 | N2 | O2 | 112.3° | 111.8° |
| N1 | S2 | N2 | C12 | 0.5° | 0.3° |
| N1 | S2 | N2 | HN2 | 179.5° | 179.8° |
| S2 | N1 | C9 | C8 | 95.5° | 58.6° |
| S2 | N1 | C9 | C10 | 86.3° | 121.4° |
| S2 | N1 | C11 | C12 | 0.6° | 0.4° |
| S2 | N1 | C11 | H111 | 120.6° | 118.2° |
| S2 | N1 | C11 | H112 | 119.9° | 118.9° |
| N1 | S2 | O3 | O2 | 131.2° | 130.1° |
| C11 | N1 | S2 | N2 | 0.7° | 0.4° |
| N1 | C11 | C12 | N2 | 0.3° | 0.2° |
| C11 | N1 | C9 | C8 | 84.1° | 150.0° |
| C11 | N1 | C9 | C10 | 94.0° | 30.0° |
| N1 | C11 | C12 | H111 | 120.0° | 120.1° |
| N1 | C11 | C12 | H112 | 120.5° | 118.8° |
| N1 | C11 | H111 | H112 | 120.6° | 122.2° |
| N1 | C11 | C12 | O1 | 179.9° | 179.7° |
| C11 | N1 | S2 | O3 | 110.8° | 112.0° |
| C11 | N1 | S2 | O2 | 112.0° | 111.7° |
| C9 | N1 | S2 | N2 | 179.7° | 153.6° |
| N1 | C9 | C8 | C10 | 178.3° | 180.0° |
| N1 | C9 | C8 | CL1 | 3.5° | 0.0° |
| N1 | C9 | C10 | S1 | 178.0° | 180.0° |
| N1 | C9 | C10 | H10 | 2.0° | 0.1° |
| C9 | N1 | C11 | C12 | 179.7° | 153.6° |
| C9 | N1 | C11 | H111 | 59.7° | 35.0° |
| C9 | N1 | C11 | H112 | 59.8° | 87.9° |
| C9 | N1 | S2 | O3 | 68.9° | 94.7° |
| C9 | N1 | S2 | O2 | 68.3° | 41.6° |
| S2 | N2 | C12 | HN2 | 180.0° | 179.9° |
| S2 | N2 | C12 | C11 | 0.2° | 0.1° |
| S2 | N2 | C12 | O1 | 179.7° | 180.0° |
| N2 | S2 | O3 | O2 | 127.8° | 129.2° |
| N2 | C12 | C11 | O1 | 179.9° | 179.9° |
| N2 | C12 | C11 | H111 | 120.3° | 119.9° |
| N2 | C12 | C11 | H112 | 120.3° | 119.0° |
| C12 | N2 | S2 | O3 | 112.2° | 113.0° |
| C12 | N2 | S2 | O2 | 112.8° | 111.5° |
| HN2 | N2 | C12 | C11 | 179.8° | 180.0° |
| HN2 | N2 | C12 | O1 | 0.3° | 0.1° |
| HN2 | N2 | S2 | O3 | 67.8° | 67.1° |
| HN2 | N2 | S2 | O2 | 67.2° | 68.4° |
| C8 | C9 | C10 | S1 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C10 | C9 | C8 | CL1 | 178.2° | 180.0° |
| C9 | C10 | S1 | H10 | 180.0° | 179.9° |
| C12 | C11 | H111 | H112 | 120.5° | 120.1° |
| H111 | C11 | C12 | O1 | 59.9° | 60.2° |
| H112 | C11 | C12 | O1 | 59.6° | 60.9° |
