SYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.21Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N1 | sing | 1.32Å | 1.43Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | S | sing | 1.83Å | 1.81Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.46Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| N1 | C12 | sing | 1.34Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.46Å | |
| N | C7 | sing | 1.35Å | 1.39Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | O | doub | 1.22Å | 1.20Å | |
| S | C12 | sing | 1.77Å | 1.79Å | |
| C12 | O2 | doub | 1.22Å | 1.20Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | C11 | 124.3° | 123.1° |
| O1 | C10 | N1 | 123.5° | 123.1° |
| C | C1 | C2 | 120.3° | 119.9° |
| C | C1 | C6 | 119.7° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C11 | C10 | N1 | 112.2° | 113.8° |
| C10 | C11 | S | 108.4° | 103.0° |
| C10 | C11 | H5 | 109.7° | 110.7° |
| C10 | C11 | H14 | 109.7° | 110.7° |
| C10 | N1 | C9 | 122.5° | 119.4° |
| C10 | N1 | C12 | 115.7° | 121.3° |
| C2 | C1 | C6 | 120.1° | 120.1° |
| C1 | C2 | C3 | 121.0° | 120.3° |
| C1 | C2 | H10 | 119.5° | 119.9° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H2 | 120.0° | 120.1° |
| C11 | S | C12 | 93.2° | 94.3° |
| S | C11 | H5 | 109.7° | 110.7° |
| S | C11 | H14 | 109.8° | 110.7° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H9 | 119.8° | 119.9° |
| C3 | C2 | H10 | 119.5° | 119.8° |
| C6 | C5 | C4 | 120.0° | 119.7° |
| C6 | C5 | C7 | 122.3° | 120.2° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| N1 | C9 | C8 | 114.1° | 109.5° |
| C9 | N1 | C12 | 121.8° | 119.3° |
| N1 | C9 | H6 | 108.3° | 109.5° |
| N1 | C9 | H7 | 108.3° | 109.5° |
| C9 | C8 | N | 108.3° | 109.4° |
| C9 | C8 | H3 | 109.8° | 109.5° |
| C9 | C8 | H4 | 109.8° | 109.5° |
| C8 | C9 | H6 | 108.3° | 109.5° |
| C8 | C9 | H7 | 108.3° | 109.5° |
| N1 | C12 | S | 110.3° | 107.7° |
| N1 | C12 | O2 | 125.0° | 126.2° |
| C3 | C4 | C5 | 118.6° | 119.8° |
| C3 | C4 | H1 | 120.7° | 120.0° |
| C4 | C3 | H9 | 119.8° | 119.9° |
| C8 | N | C7 | 123.4° | 119.9° |
| N | C8 | H3 | 109.8° | 109.5° |
| N | C8 | H4 | 109.7° | 109.4° |
| C8 | N | H8 | 118.3° | 120.1° |
| N | C7 | C5 | 116.8° | 120.0° |
| N | C7 | O | 121.4° | 120.1° |
| C7 | N | H8 | 118.3° | 120.0° |
| C4 | C5 | C7 | 117.8° | 120.1° |
| C5 | C4 | H1 | 120.7° | 120.1° |
| C5 | C7 | O | 121.8° | 120.0° |
| S | C12 | O2 | 124.6° | 126.2° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C11 | H14 | 109.5° | 110.8° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C11 | N1 | 178.6° | 180.0° |
| O1 | C10 | C11 | S | 173.9° | 180.0° |
| O1 | C10 | N1 | C9 | 3.9° | 0.3° |
| O1 | C10 | N1 | C12 | 174.4° | 180.0° |
| O1 | C10 | C11 | H5 | 54.1° | 61.6° |
| O1 | C10 | C11 | H14 | 66.2° | 61.6° |
| C | C1 | C2 | C6 | 179.4° | 179.9° |
| C | C1 | C2 | C3 | 178.8° | 180.0° |
| C | C1 | C6 | C5 | 178.5° | 180.0° |
| C | C1 | C6 | H2 | 1.5° | 0.1° |
| C | C1 | C2 | H10 | 1.2° | 0.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | S | H5 | 119.8° | 118.3° |
| C10 | C11 | S | H14 | 119.8° | 118.4° |
| C11 | C10 | N1 | C9 | 177.4° | 179.7° |
| C11 | C10 | N1 | C12 | 4.3° | 0.0° |
| C10 | C11 | S | C12 | 3.2° | 0.0° |
| C10 | C11 | H5 | H14 | 120.5° | 123.2° |
| N1 | C10 | C11 | S | 4.7° | 0.0° |
| C10 | N1 | C9 | C12 | 178.2° | 179.7° |
| C10 | N1 | C9 | C8 | 123.7° | 89.8° |
| C10 | N1 | C12 | S | 1.7° | 0.0° |
| C10 | N1 | C12 | O2 | 178.7° | 180.0° |
| N1 | C10 | C11 | H5 | 124.5° | 118.4° |
| C10 | N1 | C9 | H6 | 115.6° | 30.3° |
| C10 | N1 | C9 | H7 | 3.0° | 150.3° |
| N1 | C10 | C11 | H14 | 115.2° | 118.4° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | H2 | 179.1° | 179.8° |
| C1 | C2 | C3 | H9 | 179.9° | 180.0° |
| C2 | C1 | C | H11 | 90.3° | 89.9° |
| C2 | C1 | C | H12 | 149.7° | 150.1° |
| C2 | C1 | C | H13 | 29.7° | 30.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | H10 | 179.4° | 179.7° |
| C6 | C1 | C | H11 | 90.3° | 90.2° |
| C6 | C1 | C | H12 | 29.7° | 29.8° |
| C6 | C1 | C | H13 | 149.7° | 149.8° |
| C11 | S | C12 | N1 | 1.0° | 0.1° |
| C11 | S | C12 | O2 | 178.6° | 180.0° |
| S | C11 | H5 | H14 | 120.5° | 123.3° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C7 | N | 20.0° | 179.9° |
| C6 | C5 | C4 | C7 | 179.4° | 179.9° |
| C6 | C5 | C7 | O | 161.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| N1 | C9 | C8 | H6 | 120.7° | 120.0° |
| N1 | C9 | C8 | H7 | 120.7° | 120.0° |
| N1 | C9 | C8 | N | 179.5° | 180.0° |
| C9 | N1 | C12 | S | 180.0° | 179.7° |
| C9 | N1 | C12 | O2 | 0.4° | 0.4° |
| N1 | C9 | C8 | H3 | 59.7° | 60.0° |
| N1 | C9 | C8 | H4 | 60.6° | 60.1° |
| N1 | C9 | H6 | H7 | 117.8° | 120.0° |
| C8 | C9 | N1 | C12 | 54.5° | 89.9° |
| C9 | C8 | N | H3 | 119.8° | 120.0° |
| C9 | C8 | N | H4 | 119.8° | 119.9° |
| C9 | C8 | N | C7 | 174.7° | 180.0° |
| C9 | C8 | H3 | H4 | 120.5° | 120.0° |
| C8 | C9 | H6 | H7 | 117.9° | 120.0° |
| C9 | C8 | N | H8 | 5.3° | 0.0° |
| N1 | C12 | S | O2 | 179.5° | 179.9° |
| C12 | N1 | C9 | H6 | 66.2° | 150.0° |
| C12 | N1 | C9 | H7 | 175.2° | 30.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 179.1° | 179.8° |
| C4 | C3 | C2 | H10 | 179.8° | 180.0° |
| C8 | N | C7 | H8 | 180.0° | 180.0° |
| C8 | N | C7 | C5 | 179.5° | 180.0° |
| C8 | N | C7 | O | 1.9° | 0.1° |
| N | C8 | H3 | H4 | 120.5° | 120.0° |
| N | C8 | C9 | H6 | 59.8° | 60.0° |
| N | C8 | C9 | H7 | 58.9° | 60.0° |
| N | C7 | C5 | C4 | 160.6° | 0.0° |
| N | C7 | C5 | O | 178.7° | 179.9° |
| C7 | N | C8 | H3 | 65.4° | 60.0° |
| C7 | N | C8 | H4 | 54.9° | 60.0° |
| C4 | C5 | C7 | O | 18.1° | 179.9° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H9 | 179.4° | 179.7° |
| C7 | C5 | C4 | H1 | 0.9° | 0.0° |
| C7 | C5 | C6 | H2 | 0.2° | 0.1° |
| C5 | C7 | N | H8 | 0.5° | 0.0° |
| O | C7 | N | H8 | 178.1° | 179.9° |
| C12 | S | C11 | H5 | 123.0° | 118.4° |
| C12 | S | C11 | H14 | 116.7° | 118.3° |
| H1 | C4 | C3 | H9 | 0.6° | 0.0° |
| H3 | C8 | C9 | H6 | 179.6° | 180.0° |
| H3 | C8 | C9 | H7 | 61.0° | 60.0° |
| H3 | C8 | N | H8 | 114.6° | 120.0° |
| H4 | C8 | C9 | H6 | 60.1° | 59.9° |
| H4 | C8 | C9 | H7 | 178.7° | 179.9° |
| H4 | C8 | N | H8 | 125.1° | 120.0° |
| H9 | C3 | C2 | H10 | 0.2° | 0.1° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
