Z2Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.78Å | |
| C8 | N | sing | 1.31Å | 1.32Å | Aromatic |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.6° | 119.6° |
| C4 | C3 | C2 | 120.7° | 120.9° |
| C3 | C4 | H1 | 119.7° | 120.1° |
| C4 | C3 | H8 | 119.7° | 119.6° |
| C4 | C5 | C6 | 123.8° | 121.4° |
| C4 | C5 | C9 | 119.4° | 119.6° |
| C5 | C4 | H1 | 119.7° | 120.2° |
| C3 | C2 | C1 | 120.4° | 121.1° |
| C2 | C3 | H8 | 119.6° | 119.5° |
| C3 | C2 | H9 | 119.8° | 119.4° |
| C5 | C6 | C7 | 120.0° | 118.1° |
| C6 | C5 | C9 | 116.9° | 119.0° |
| C5 | C6 | H2 | 120.0° | 120.9° |
| C6 | C7 | C8 | 118.9° | 120.0° |
| C7 | C6 | H2 | 120.0° | 121.0° |
| C6 | C7 | H3 | 120.5° | 120.0° |
| C5 | C9 | C1 | 117.8° | 119.1° |
| C5 | C9 | N | 122.6° | 119.8° |
| C7 | C8 | N | 124.3° | 121.8° |
| C8 | C7 | H3 | 120.6° | 120.0° |
| C7 | C8 | H4 | 117.9° | 119.1° |
| C2 | C1 | C9 | 121.1° | 119.8° |
| C2 | C1 | S | 117.0° | 120.1° |
| C1 | C2 | H9 | 119.8° | 119.5° |
| C1 | C9 | N | 119.7° | 121.1° |
| C9 | C1 | S | 121.9° | 120.1° |
| C9 | N | C8 | 117.4° | 121.3° |
| C1 | S | O | 109.1° | 104.3° |
| C1 | S | O1 | 107.9° | 104.3° |
| C1 | S | C | 104.2° | 104.4° |
| N | C8 | H4 | 117.8° | 119.1° |
| O | S | O1 | 117.9° | 121.1° |
| O | S | C | 108.4° | 110.5° |
| O1 | S | C | 108.5° | 110.5° |
| S | C | H5 | 109.5° | 109.5° |
| S | C | H6 | 109.5° | 109.5° |
| S | C | H7 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.5° | 180.0° |
| C3 | C4 | C5 | C9 | 1.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H9 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | C9 | 178.5° | 179.9° |
| C4 | C5 | C6 | C7 | 178.8° | 180.0° |
| C4 | C5 | C9 | C1 | 0.9° | 0.1° |
| C4 | C5 | C9 | N | 179.9° | 179.9° |
| C4 | C5 | C6 | H2 | 1.2° | 0.0° |
| C5 | C4 | C3 | H8 | 179.6° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 0.2° | 0.0° |
| C3 | C2 | C1 | S | 179.6° | 180.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C9 | C1 | 177.6° | 180.0° |
| C6 | C5 | C9 | N | 1.3° | 0.0° |
| C6 | C5 | C4 | H1 | 2.5° | 0.3° |
| C5 | C6 | C7 | H3 | 179.4° | 179.9° |
| C7 | C6 | C5 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | N | 0.4° | 0.0° |
| C6 | C7 | C8 | H4 | 179.6° | 179.9° |
| C5 | C9 | C1 | C2 | 0.4° | 0.0° |
| C5 | C9 | C1 | N | 179.0° | 180.0° |
| C5 | C9 | C1 | S | 179.9° | 180.0° |
| C5 | C9 | N | C8 | 1.4° | 0.0° |
| C9 | C5 | C4 | H1 | 179.0° | 179.7° |
| C9 | C5 | C6 | H2 | 179.7° | 179.9° |
| C7 | C8 | N | C9 | 0.6° | 0.0° |
| C7 | C8 | N | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 179.5° | 179.9° |
| C2 | C1 | C9 | S | 179.7° | 180.0° |
| C2 | C1 | C9 | N | 179.4° | 180.0° |
| C2 | C1 | S | O | 9.0° | 129.0° |
| C2 | C1 | S | O1 | 138.3° | 1.1° |
| C2 | C1 | S | C | 106.5° | 115.0° |
| C1 | C2 | C3 | H8 | 179.8° | 179.9° |
| C1 | C9 | N | C8 | 177.5° | 180.0° |
| C9 | C1 | S | O | 171.2° | 51.0° |
| C9 | C1 | S | O1 | 42.0° | 178.9° |
| C9 | C1 | S | C | 73.2° | 65.0° |
| C9 | C1 | C2 | H9 | 179.8° | 180.0° |
| N | C9 | C1 | S | 0.9° | 0.0° |
| C9 | N | C8 | H4 | 179.5° | 179.9° |
| C1 | S | O | O1 | 123.5° | 116.7° |
| C1 | S | O | C | 112.8° | 111.7° |
| C1 | S | O1 | C | 112.3° | 111.7° |
| C1 | S | C | H5 | 180.0° | 180.0° |
| C1 | S | C | H6 | 60.0° | 60.0° |
| C1 | S | C | H7 | 60.0° | 60.0° |
| S | C1 | C2 | H9 | 0.4° | 0.0° |
| N | C8 | C7 | H3 | 179.6° | 179.9° |
| O | S | O1 | C | 123.6° | 131.5° |
| O | S | C | H5 | 64.0° | 68.3° |
| O | S | C | H6 | 56.1° | 171.6° |
| O | S | C | H7 | 176.1° | 51.6° |
| O1 | S | C | H5 | 65.2° | 68.4° |
| O1 | S | C | H6 | 174.8° | 51.6° |
| O1 | S | C | H7 | 54.8° | 171.6° |
| S | C | H5 | H6 | 120.0° | 120.1° |
| S | C | H5 | H7 | 120.0° | 120.0° |
| S | C | H6 | H7 | 120.0° | 120.0° |
| H1 | C4 | C3 | H8 | 0.4° | 0.4° |
| H2 | C6 | C7 | H3 | 0.6° | 0.0° |
| H3 | C7 | C8 | H4 | 0.5° | 0.2° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C3 | C2 | H9 | 0.2° | 0.0° |
