6CC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S14 | C15 | sing | 1.76Å | 1.65Å | Aromatic |
| S14 | C13 | sing | 1.76Å | 1.67Å | Aromatic |
| N17 | C15 | sing | 1.39Å | 1.41Å | |
| C15 | N16 | doub | 1.30Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.42Å | Aromatic |
| N16 | C12 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| O10 | S7 | doub | 1.42Å | 1.54Å | |
| N8 | S7 | sing | 1.66Å | 1.69Å | |
| C6 | S7 | sing | 1.76Å | 1.77Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| S7 | O9 | doub | 1.42Å | 1.57Å | |
| C5 | CL1 | sing | 1.74Å | 1.80Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| N8 | H2 | sing | 0.97Å | 1.00Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N17 | H7 | sing | 0.97Å | 1.00Å | |
| N17 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | S14 | C13 | 95.7° | 90.1° |
| S14 | C15 | N17 | 127.4° | 125.3° |
| S14 | C15 | N16 | 110.9° | 109.5° |
| S14 | C13 | C12 | 107.5° | 108.3° |
| S14 | C13 | H1 | 126.3° | 125.9° |
| N17 | C15 | N16 | 121.7° | 125.2° |
| C15 | N17 | H7 | 109.5° | 120.0° |
| C15 | N17 | H8 | 109.5° | 119.9° |
| C15 | N16 | C12 | 112.9° | 116.8° |
| C13 | C12 | N16 | 113.0° | 115.3° |
| C13 | C12 | C1 | 125.6° | 122.3° |
| C12 | C13 | H1 | 126.2° | 125.8° |
| N16 | C12 | C1 | 121.4° | 122.4° |
| C12 | C1 | C2 | 121.1° | 120.1° |
| C12 | C1 | C3 | 122.7° | 120.1° |
| C2 | C1 | C3 | 116.1° | 119.8° |
| C1 | C2 | C6 | 120.8° | 119.9° |
| C1 | C2 | H4 | 119.6° | 120.0° |
| C1 | C3 | C4 | 122.9° | 119.9° |
| C1 | C3 | H6 | 118.5° | 120.1° |
| C2 | C6 | S7 | 116.9° | 120.0° |
| C2 | C6 | C5 | 124.2° | 120.1° |
| C6 | C2 | H4 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | H5 | 119.7° | 120.0° |
| C4 | C3 | H6 | 118.5° | 120.0° |
| O10 | S7 | N8 | 113.2° | 106.4° |
| O10 | S7 | C6 | 109.9° | 106.4° |
| O10 | S7 | O9 | 102.2° | 123.1° |
| N8 | S7 | C6 | 114.4° | 107.2° |
| N8 | S7 | O9 | 109.3° | 106.4° |
| S7 | N8 | H2 | 109.5° | 120.0° |
| S7 | N8 | H3 | 109.5° | 120.0° |
| S7 | C6 | C5 | 118.8° | 120.0° |
| C6 | S7 | O9 | 107.0° | 106.4° |
| C6 | C5 | C4 | 115.2° | 120.2° |
| C6 | C5 | CL1 | 122.8° | 119.9° |
| C4 | C5 | CL1 | 122.0° | 119.9° |
| C5 | C4 | H5 | 119.6° | 119.9° |
| H2 | N8 | H3 | 109.5° | 120.0° |
| H7 | N17 | H8 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C15 | N17 | N16 | 178.9° | 179.7° |
| C15 | S14 | C13 | C12 | 0.1° | 0.3° |
| S14 | C15 | N16 | C12 | 1.1° | 0.2° |
| C15 | S14 | C13 | H1 | 179.9° | 180.0° |
| S14 | C15 | N17 | H7 | 0.0° | 179.7° |
| S14 | C15 | N17 | H8 | 120.0° | 0.4° |
| C13 | S14 | C15 | N17 | 179.7° | 180.0° |
| C13 | S14 | C15 | N16 | 0.7° | 0.3° |
| S14 | C13 | C12 | H1 | 180.0° | 179.7° |
| S14 | C13 | C12 | N16 | 0.5° | 0.3° |
| S14 | C13 | C12 | C1 | 179.4° | 179.7° |
| N17 | C15 | N16 | C12 | 179.9° | 179.9° |
| C15 | N17 | H7 | H8 | 120.0° | 179.9° |
| C15 | N16 | C12 | C13 | 1.0° | 0.1° |
| C15 | N16 | C12 | C1 | 179.9° | 180.0° |
| N16 | C15 | N17 | H7 | 178.9° | 0.0° |
| N16 | C15 | N17 | H8 | 58.9° | 180.0° |
| C13 | C12 | N16 | C1 | 178.9° | 180.0° |
| C13 | C12 | C1 | C2 | 3.4° | 180.0° |
| C13 | C12 | C1 | C3 | 177.5° | 0.2° |
| N16 | C12 | C1 | C2 | 175.3° | 0.0° |
| N16 | C12 | C1 | C3 | 3.7° | 179.8° |
| N16 | C12 | C13 | H1 | 179.5° | 180.0° |
| C12 | C1 | C2 | C3 | 179.1° | 179.8° |
| C12 | C1 | C2 | C6 | 179.3° | 180.0° |
| C12 | C1 | C3 | C4 | 179.1° | 180.0° |
| C1 | C12 | C13 | H1 | 0.6° | 0.0° |
| C12 | C1 | C2 | H4 | 0.7° | 0.0° |
| C12 | C1 | C3 | H6 | 0.8° | 0.0° |
| C1 | C2 | C6 | H4 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 0.1° | 0.2° |
| C1 | C2 | C6 | S7 | 179.9° | 180.0° |
| C1 | C2 | C6 | C5 | 0.7° | 0.1° |
| C2 | C1 | C3 | H6 | 179.9° | 179.8° |
| C3 | C1 | C2 | C6 | 0.2° | 0.2° |
| C1 | C3 | C4 | H6 | 180.0° | 180.0° |
| C1 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C1 | C2 | H4 | 179.8° | 179.8° |
| C1 | C3 | C4 | H5 | 179.6° | 179.9° |
| C2 | C6 | S7 | O10 | 126.5° | 1.4° |
| C2 | C6 | S7 | N8 | 2.0° | 115.0° |
| C2 | C6 | S7 | C5 | 179.3° | 179.9° |
| C2 | C6 | C5 | C4 | 1.0° | 0.3° |
| C2 | C6 | S7 | O9 | 123.3° | 131.5° |
| C2 | C6 | C5 | CL1 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL1 | 178.8° | 179.9° |
| O10 | S7 | N8 | C6 | 126.9° | 113.6° |
| O10 | S7 | N8 | O9 | 113.1° | 132.9° |
| O10 | S7 | C6 | O9 | 110.2° | 132.9° |
| O10 | S7 | C6 | C5 | 54.2° | 178.5° |
| O10 | S7 | N8 | H2 | 180.0° | 96.4° |
| O10 | S7 | N8 | H3 | 60.0° | 83.5° |
| N8 | S7 | C6 | O9 | 121.2° | 113.5° |
| N8 | S7 | C6 | C5 | 177.2° | 64.9° |
| S7 | N8 | H2 | H3 | 120.0° | 179.9° |
| S7 | C6 | C5 | C4 | 179.8° | 179.8° |
| S7 | C6 | C5 | CL1 | 1.8° | 0.1° |
| C6 | S7 | N8 | H2 | 53.1° | 150.0° |
| C6 | S7 | N8 | H3 | 66.9° | 30.0° |
| S7 | C6 | C2 | H4 | 0.0° | 0.0° |
| C6 | C5 | C4 | CL1 | 178.0° | 179.7° |
| C5 | C6 | S7 | O9 | 56.0° | 48.6° |
| C5 | C6 | C2 | H4 | 179.3° | 179.9° |
| C6 | C5 | C4 | H5 | 179.1° | 179.7° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| O9 | S7 | N8 | H2 | 66.9° | 36.5° |
| O9 | S7 | N8 | H3 | 173.1° | 143.5° |
| CL1 | C5 | C4 | H5 | 1.2° | 0.0° |
| H5 | C4 | C3 | H6 | 0.4° | 0.0° |
