ZLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.35Å | 1.47Å | |
| N | C2 | sing | 1.39Å | 1.42Å | |
| S | C2 | sing | 1.72Å | 1.86Å | Aromatic |
| S | N2 | sing | 1.70Å | 1.71Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.44Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.71Å | |
| C4 | S1 | sing | 1.81Å | 1.78Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 120.1° | 120.0° |
| O | C1 | N | 120.7° | 120.0° |
| C | C1 | N | 119.2° | 120.0° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | N | C2 | 135.3° | 120.0° |
| C1 | N | H4 | 112.3° | 120.0° |
| N | C2 | S | 126.2° | 127.4° |
| N | C2 | N1 | 123.0° | 127.4° |
| C2 | N | H4 | 112.3° | 120.0° |
| C2 | S | N2 | 91.3° | 94.7° |
| S | C2 | N1 | 110.8° | 105.2° |
| S | N2 | C3 | 108.5° | 105.8° |
| C2 | N1 | C3 | 107.7° | 116.8° |
| N1 | C3 | N2 | 121.7° | 117.6° |
| N1 | C3 | S1 | 114.9° | 121.1° |
| N2 | C3 | S1 | 123.4° | 121.2° |
| C3 | S1 | C4 | 94.6° | 103.0° |
| S1 | C4 | H1 | 109.5° | 109.5° |
| S1 | C4 | H2 | 109.4° | 109.4° |
| S1 | C4 | H3 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 179.2° | 180.0° |
| O | C1 | N | C2 | 179.2° | 0.0° |
| O | C1 | N | H4 | 0.8° | 180.0° |
| O | C1 | C | H5 | 0.0° | 0.0° |
| O | C1 | C | H6 | 120.0° | 120.0° |
| O | C1 | C | H7 | 120.0° | 119.9° |
| C | C1 | N | C2 | 0.0° | 180.0° |
| C | C1 | N | H4 | 180.0° | 0.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | N | C2 | H4 | 180.0° | 180.0° |
| C1 | N | C2 | S | 1.1° | 0.1° |
| C1 | N | C2 | N1 | 178.3° | 180.0° |
| N | C1 | C | H5 | 179.2° | 180.0° |
| N | C1 | C | H6 | 59.2° | 60.0° |
| N | C1 | C | H7 | 60.8° | 60.0° |
| N | C2 | S | N1 | 177.5° | 179.9° |
| N | C2 | S | N2 | 176.6° | 179.9° |
| N | C2 | N1 | C3 | 176.1° | 179.9° |
| S | C2 | N1 | C3 | 1.5° | 0.0° |
| C2 | S | N2 | C3 | 0.1° | 0.0° |
| S | C2 | N | H4 | 178.9° | 180.0° |
| N2 | S | C2 | N1 | 0.9° | 0.0° |
| S | N2 | C3 | N1 | 1.2° | 0.0° |
| S | N2 | C3 | S1 | 177.5° | 180.0° |
| C2 | N1 | C3 | N2 | 1.9° | 0.0° |
| C2 | N1 | C3 | S1 | 176.9° | 180.0° |
| N1 | C2 | N | H4 | 1.7° | 0.1° |
| N1 | C3 | N2 | S1 | 178.6° | 180.0° |
| N1 | C3 | S1 | C4 | 1.7° | 179.9° |
| N2 | C3 | S1 | C4 | 179.6° | 0.0° |
| C3 | S1 | C4 | H1 | 180.0° | 60.0° |
| C3 | S1 | C4 | H2 | 60.0° | 179.9° |
| C3 | S1 | C4 | H3 | 60.0° | 60.0° |
| S1 | C4 | H1 | H2 | 120.0° | 119.9° |
| S1 | C4 | H1 | H3 | 120.0° | 120.0° |
| S1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
