OKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | C3 | sing | 1.76Å | 1.76Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.44Å | |
| C7 | N1 | sing | 1.34Å | 1.40Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| N1 | C10 | sing | 1.35Å | 1.40Å | |
| C8 | C9 | doub | 1.34Å | 1.52Å | |
| C10 | C9 | sing | 1.48Å | 1.50Å | |
| C10 | O3 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 119.5° | 123.1° |
| O | S | C3 | 108.0° | 106.4° |
| O | S | N | 106.8° | 106.4° |
| O1 | S | C3 | 107.9° | 106.4° |
| O1 | S | N | 106.7° | 106.4° |
| C3 | S | N | 107.4° | 107.2° |
| S | C3 | C4 | 119.6° | 120.0° |
| S | C3 | C12 | 119.6° | 120.0° |
| S | N | C | 119.7° | 120.0° |
| S | N | H9 | 106.9° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.1° |
| C4 | C3 | C12 | 120.8° | 120.1° |
| C3 | C4 | H3 | 120.3° | 119.9° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C5 | C4 | H3 | 120.3° | 120.0° |
| C4 | C5 | H8 | 119.9° | 120.0° |
| C3 | C12 | C11 | 119.5° | 120.1° |
| C3 | C12 | H13 | 120.3° | 119.9° |
| N | C | C1 | 111.6° | 109.4° |
| C | N | H9 | 106.8° | 120.0° |
| N | C | H10 | 108.9° | 109.5° |
| N | C | H11 | 108.9° | 109.5° |
| C | C1 | C2 | 112.0° | 109.5° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C1 | C | H10 | 108.9° | 109.4° |
| C1 | C | H11 | 108.9° | 109.5° |
| C5 | C6 | C11 | 119.8° | 119.9° |
| C5 | C6 | N1 | 120.2° | 120.0° |
| C6 | C5 | H8 | 119.9° | 120.1° |
| O2 | C7 | N1 | 124.0° | 125.8° |
| O2 | C7 | C8 | 128.0° | 125.8° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.8° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C12 | C11 | C6 | 120.3° | 119.9° |
| C12 | C11 | H12 | 119.8° | 120.1° |
| C11 | C12 | H13 | 120.3° | 120.0° |
| C11 | C6 | N1 | 120.1° | 120.1° |
| C6 | C11 | H12 | 119.9° | 120.0° |
| C6 | N1 | C7 | 123.4° | 125.2° |
| C6 | N1 | C10 | 123.8° | 125.2° |
| N1 | C7 | C8 | 108.1° | 108.4° |
| C7 | N1 | C10 | 112.8° | 109.6° |
| C7 | C8 | C9 | 105.5° | 106.8° |
| C7 | C8 | H7 | 127.2° | 126.6° |
| N1 | C10 | C9 | 108.1° | 108.4° |
| N1 | C10 | O3 | 124.1° | 125.8° |
| C8 | C9 | C10 | 105.6° | 106.8° |
| C9 | C8 | H7 | 127.2° | 126.6° |
| C8 | C9 | H14 | 127.2° | 126.7° |
| C9 | C10 | O3 | 127.8° | 125.8° |
| C10 | C9 | H14 | 127.2° | 126.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | C3 | 123.7° | 122.9° |
| O | S | O1 | N | 121.1° | 123.0° |
| O | S | C3 | N | 114.8° | 113.6° |
| O | S | C3 | C4 | 27.1° | 23.9° |
| O | S | C3 | C12 | 152.9° | 156.5° |
| O | S | N | C | 10.9° | 48.6° |
| O | S | N | H9 | 110.5° | 131.5° |
| O1 | S | C3 | N | 114.7° | 113.5° |
| O1 | S | C3 | C4 | 103.4° | 156.7° |
| O1 | S | C3 | C12 | 76.6° | 23.6° |
| O1 | S | N | C | 139.8° | 178.5° |
| O1 | S | N | H9 | 18.4° | 1.4° |
| S | C3 | C4 | C12 | 180.0° | 179.7° |
| S | C3 | C4 | C5 | 179.8° | 179.7° |
| C3 | S | N | C | 104.7° | 65.0° |
| S | C3 | C12 | C11 | 179.9° | 179.7° |
| S | C3 | C4 | H3 | 0.2° | 0.3° |
| C3 | S | N | H9 | 133.9° | 115.0° |
| S | C3 | C12 | H13 | 0.1° | 0.3° |
| N | S | C3 | C4 | 141.9° | 89.7° |
| N | S | C3 | C12 | 38.1° | 89.9° |
| S | N | C | H9 | 121.5° | 180.0° |
| S | N | C | C1 | 91.4° | 165.0° |
| S | N | C | H10 | 28.9° | 45.0° |
| S | N | C | H11 | 148.3° | 75.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C12 | C11 | 0.1° | 0.0° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C4 | C3 | C12 | H13 | 179.9° | 179.9° |
| C5 | C4 | C3 | C12 | 0.2° | 0.1° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 0.2° | 0.0° |
| C4 | C5 | C6 | N1 | 179.7° | 180.0° |
| C3 | C12 | C11 | H13 | 180.0° | 179.9° |
| C3 | C12 | C11 | C6 | 0.1° | 0.1° |
| C12 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C12 | C11 | H12 | 179.9° | 180.0° |
| N | C | C1 | H10 | 120.3° | 120.0° |
| N | C | C1 | H11 | 120.3° | 120.0° |
| N | C | C1 | C2 | 158.3° | 180.0° |
| N | C | C1 | H1 | 81.3° | 60.0° |
| N | C | C1 | H2 | 37.9° | 60.0° |
| N | C | H10 | H11 | 119.0° | 120.0° |
| C | C1 | C2 | H1 | 120.4° | 120.0° |
| C | C1 | C2 | H2 | 120.4° | 120.0° |
| C | C1 | H1 | H2 | 118.9° | 120.0° |
| C | C1 | C2 | H4 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C1 | C | N | H9 | 147.1° | 15.0° |
| C1 | C | H10 | H11 | 119.0° | 120.0° |
| C5 | C6 | C11 | C12 | 0.3° | 0.0° |
| C5 | C6 | C11 | N1 | 179.9° | 180.0° |
| C5 | C6 | N1 | C7 | 49.9° | 0.3° |
| C5 | C6 | N1 | C10 | 129.9° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C11 | H12 | 179.7° | 180.0° |
| O2 | C7 | N1 | C6 | 1.3° | 0.2° |
| O2 | C7 | N1 | C8 | 179.3° | 179.9° |
| O2 | C7 | N1 | C10 | 178.8° | 179.9° |
| O2 | C7 | C8 | C9 | 178.9° | 179.8° |
| O2 | C7 | C8 | H7 | 1.1° | 0.2° |
| C2 | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H10 | 38.0° | 60.0° |
| C2 | C1 | C | H11 | 81.4° | 60.0° |
| C12 | C11 | C6 | H12 | 180.0° | 179.9° |
| C12 | C11 | C6 | N1 | 179.6° | 179.9° |
| C11 | C6 | N1 | C7 | 130.2° | 179.7° |
| C11 | C6 | N1 | C10 | 50.0° | 0.0° |
| C11 | C6 | C5 | H8 | 179.7° | 180.0° |
| C6 | C11 | C12 | H13 | 179.9° | 180.0° |
| C6 | N1 | C7 | C10 | 179.9° | 179.7° |
| C6 | N1 | C7 | C8 | 179.4° | 179.7° |
| C6 | N1 | C10 | C9 | 179.5° | 180.0° |
| C6 | N1 | C10 | O3 | 1.2° | 0.1° |
| N1 | C6 | C5 | H8 | 0.3° | 0.1° |
| N1 | C6 | C11 | H12 | 0.4° | 0.0° |
| N1 | C7 | C8 | C9 | 0.3° | 0.3° |
| C7 | N1 | C10 | C9 | 0.4° | 0.3° |
| C7 | N1 | C10 | O3 | 179.0° | 179.8° |
| N1 | C7 | C8 | H7 | 179.7° | 179.9° |
| C8 | C7 | N1 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | C9 | H14 | 179.9° | 180.0° |
| N1 | C10 | C9 | C8 | 0.2° | 0.5° |
| N1 | C10 | C9 | O3 | 179.3° | 179.9° |
| N1 | C10 | C9 | H14 | 179.8° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.6° |
| C8 | C9 | C10 | O3 | 179.2° | 179.6° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| O3 | C10 | C9 | H14 | 0.8° | 0.1° |
| H1 | C1 | C2 | H4 | 59.6° | 180.0° |
| H1 | C1 | C2 | H5 | 179.6° | 60.0° |
| H1 | C1 | C2 | H6 | 60.4° | 60.0° |
| H1 | C1 | C | H10 | 158.4° | 180.0° |
| H1 | C1 | C | H11 | 39.0° | 60.0° |
| H2 | C1 | C2 | H4 | 59.6° | 60.0° |
| H2 | C1 | C2 | H5 | 60.4° | 60.0° |
| H2 | C1 | C2 | H6 | 179.6° | 180.0° |
| H2 | C1 | C | H10 | 82.4° | 59.9° |
| H2 | C1 | C | H11 | 158.3° | 180.0° |
| H3 | C4 | C5 | H8 | 0.0° | 0.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H7 | C8 | C9 | H14 | 0.1° | 0.4° |
| H9 | N | C | H10 | 92.6° | 135.0° |
| H9 | N | C | H11 | 26.8° | 104.9° |
| H12 | C11 | C12 | H13 | 0.1° | 0.1° |
