A1B45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.91Å | |
| S | C1 | sing | 1.76Å | 1.76Å | |
| C1 | C2 | doub | 1.34Å | 1.33Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| O | C6 | doub | 1.21Å | 1.17Å | |
| C6 | N | sing | 1.35Å | 1.34Å | |
| N | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N1 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C8 | sing | 1.54Å | 1.55Å | |
| N | C10 | sing | 1.48Å | 1.47Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.5° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.4° | 109.4° |
| S | C | H2 | 109.5° | 109.5° |
| S | C1 | C2 | 125.7° | 122.6° |
| S | C1 | C4 | 120.7° | 122.6° |
| C1 | C2 | S1 | 111.0° | 109.6° |
| C2 | C1 | C4 | 113.5° | 114.8° |
| C1 | C2 | H3 | 124.5° | 125.2° |
| C2 | S1 | C3 | 92.0° | 91.0° |
| S1 | C2 | H3 | 124.5° | 125.2° |
| S1 | C3 | C4 | 111.6° | 109.7° |
| S1 | C3 | H4 | 124.2° | 125.1° |
| C3 | C4 | C1 | 111.9° | 114.9° |
| C3 | C4 | C5 | 123.8° | 122.6° |
| C4 | C3 | H4 | 124.2° | 125.2° |
| C1 | C4 | C5 | 123.4° | 122.5° |
| C4 | C5 | C6 | 113.4° | 109.5° |
| C4 | C5 | H6 | 108.5° | 109.4° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | O | 119.2° | 120.0° |
| C5 | C6 | N | 118.8° | 120.0° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| O | C6 | N | 121.9° | 120.0° |
| C6 | N | C7 | 121.6° | 134.5° |
| C6 | N | C10 | 140.9° | 134.5° |
| N | C7 | C8 | 88.5° | 86.1° |
| C7 | N | C10 | 94.2° | 91.0° |
| N | C7 | H8 | 114.4° | 113.8° |
| N | C7 | H7 | 114.4° | 113.9° |
| C7 | C8 | C9 | 118.3° | 113.7° |
| C7 | C8 | C10 | 87.9° | 86.3° |
| C8 | C7 | H8 | 114.4° | 113.8° |
| C8 | C7 | H7 | 114.4° | 113.8° |
| C7 | C8 | H9 | 111.3° | 113.7° |
| C8 | C9 | N1 | 116.6° | 120.0° |
| C8 | C9 | O1 | 120.9° | 120.0° |
| C9 | C8 | C10 | 114.4° | 113.8° |
| C9 | C8 | H9 | 111.6° | 113.0° |
| N1 | C9 | O1 | 122.5° | 120.0° |
| C9 | N1 | H10 | 120.0° | 120.0° |
| C9 | N1 | H11 | 120.0° | 120.0° |
| C8 | C10 | N | 88.3° | 86.1° |
| C10 | C8 | H9 | 111.2° | 113.8° |
| C8 | C10 | H12 | 114.5° | 113.8° |
| C8 | C10 | H13 | 114.5° | 113.8° |
| N | C10 | H12 | 114.5° | 113.7° |
| N | C10 | H13 | 114.5° | 113.9° |
| H10 | N1 | H11 | 120.0° | 120.0° |
| H6 | C5 | H5 | 109.5° | 109.4° |
| H8 | C7 | H7 | 109.5° | 113.0° |
| H12 | C10 | H13 | 109.5° | 112.9° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 10.2° | 0.0° |
| C | S | C1 | C4 | 173.2° | 179.5° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C4 | 176.8° | 179.5° |
| S | C1 | C2 | S1 | 173.5° | 180.0° |
| S | C1 | C4 | C3 | 173.1° | 180.0° |
| S | C1 | C4 | C5 | 17.7° | 0.2° |
| S | C1 | C2 | H3 | 6.5° | 0.2° |
| C1 | S | C | H1 | 180.0° | 60.0° |
| C1 | S | C | H | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | C2 | S1 | H3 | 180.0° | 179.8° |
| C1 | C2 | S1 | C3 | 1.6° | 0.3° |
| C2 | C1 | C4 | C3 | 3.9° | 0.5° |
| C2 | C1 | C4 | C5 | 165.3° | 179.8° |
| C2 | S1 | C3 | C4 | 0.6° | 0.0° |
| S1 | C2 | C1 | C4 | 3.3° | 0.5° |
| C2 | S1 | C3 | H4 | 179.4° | 180.0° |
| S1 | C3 | C4 | H4 | 180.0° | 179.9° |
| S1 | C3 | C4 | C1 | 2.6° | 0.2° |
| S1 | C3 | C4 | C5 | 166.6° | 180.0° |
| C3 | S1 | C2 | H3 | 178.4° | 179.9° |
| C3 | C4 | C1 | C5 | 169.2° | 179.8° |
| C3 | C4 | C5 | C6 | 104.7° | 95.0° |
| C3 | C4 | C5 | H6 | 134.8° | 25.0° |
| C3 | C4 | C5 | H5 | 15.9° | 144.9° |
| C1 | C4 | C5 | C6 | 87.4° | 84.7° |
| C1 | C4 | C5 | H6 | 33.1° | 155.2° |
| C1 | C4 | C5 | H5 | 152.0° | 35.3° |
| C1 | C4 | C3 | H4 | 177.4° | 179.7° |
| C4 | C1 | C2 | H3 | 176.7° | 179.7° |
| C4 | C5 | C6 | H6 | 120.6° | 120.0° |
| C4 | C5 | C6 | H5 | 120.6° | 120.1° |
| C4 | C5 | C6 | O | 46.8° | 0.0° |
| C4 | C5 | C6 | N | 131.2° | 179.9° |
| C4 | C5 | H6 | H5 | 118.2° | 120.0° |
| C5 | C4 | C3 | H4 | 13.4° | 0.1° |
| C5 | C6 | O | N | 177.9° | 180.0° |
| C5 | C6 | N | C7 | 11.3° | 180.0° |
| C5 | C6 | N | C10 | 164.3° | 0.0° |
| C6 | C5 | H6 | H5 | 118.2° | 120.0° |
| O | C6 | N | C7 | 166.7° | 0.0° |
| O | C6 | N | C10 | 13.7° | 180.0° |
| O | C6 | C5 | H6 | 167.4° | 120.0° |
| O | C6 | C5 | H5 | 73.8° | 120.0° |
| C6 | N | C7 | C10 | 163.3° | 180.0° |
| C6 | N | C7 | C8 | 155.3° | 155.3° |
| C6 | N | C10 | C8 | 149.3° | 155.3° |
| N | C6 | C5 | H6 | 10.6° | 60.0° |
| N | C6 | C5 | H5 | 108.2° | 60.0° |
| C6 | N | C7 | H8 | 39.1° | 90.4° |
| C6 | N | C7 | H7 | 88.4° | 41.1° |
| C6 | N | C10 | H12 | 33.1° | 41.0° |
| C6 | N | C10 | H13 | 94.5° | 90.3° |
| N | C7 | C8 | H8 | 116.2° | 114.3° |
| N | C7 | C8 | H7 | 116.2° | 114.4° |
| N | C7 | C8 | C9 | 124.3° | 138.0° |
| C7 | N | C10 | C8 | 7.9° | 24.6° |
| N | C7 | H8 | H7 | 129.9° | 131.8° |
| N | C7 | C8 | H9 | 104.5° | 90.8° |
| C7 | N | C10 | H12 | 124.1° | 139.0° |
| C7 | N | C10 | H13 | 108.3° | 89.7° |
| C7 | C8 | C9 | C10 | 101.5° | 96.7° |
| C7 | C8 | C9 | H9 | 131.1° | 131.5° |
| C7 | C8 | C9 | N1 | 84.4° | 180.0° |
| C7 | C8 | C9 | O1 | 94.2° | 0.0° |
| C7 | C8 | C10 | H9 | 112.1° | 114.3° |
| C8 | C7 | H8 | H7 | 130.0° | 131.7° |
| C7 | C8 | C10 | H12 | 123.7° | 137.9° |
| C7 | C8 | C10 | H13 | 108.7° | 90.8° |
| C8 | C9 | N1 | O1 | 178.6° | 180.0° |
| C9 | C8 | C10 | H9 | 127.6° | 131.3° |
| C9 | C8 | C10 | N | 127.8° | 137.9° |
| C8 | C9 | N1 | H10 | 178.6° | 0.1° |
| C8 | C9 | N1 | H11 | 1.4° | 179.7° |
| C9 | C8 | C7 | H8 | 119.5° | 23.7° |
| C9 | C8 | C7 | H7 | 8.0° | 107.6° |
| C9 | C8 | C10 | H12 | 116.0° | 107.8° |
| C9 | C8 | C10 | H13 | 11.6° | 23.5° |
| N1 | C9 | C8 | C10 | 174.1° | 83.3° |
| C9 | N1 | H10 | H11 | 180.0° | 179.7° |
| N1 | C9 | C8 | H9 | 46.7° | 48.5° |
| O1 | C9 | C8 | C10 | 7.3° | 96.7° |
| O1 | C9 | N1 | H10 | 0.0° | 180.0° |
| O1 | C9 | N1 | H11 | 180.0° | 0.3° |
| O1 | C9 | C8 | H9 | 134.7° | 131.6° |
| C8 | C10 | N | H12 | 116.2° | 114.3° |
| C8 | C10 | N | H13 | 116.2° | 114.4° |
| C10 | C8 | C7 | H8 | 123.7° | 90.7° |
| C10 | C8 | C7 | H7 | 108.7° | 138.0° |
| C8 | C10 | H12 | H13 | 130.1° | 131.7° |
| C10 | N | C7 | H8 | 124.2° | 89.7° |
| C10 | N | C7 | H7 | 108.3° | 138.9° |
| N | C10 | C8 | H9 | 104.6° | 90.7° |
| N | C10 | H12 | H13 | 130.1° | 131.8° |
| H8 | C7 | C8 | H9 | 11.8° | 154.9° |
| H7 | C7 | C8 | H9 | 139.3° | 23.5° |
| H9 | C8 | C10 | H12 | 11.7° | 23.6° |
| H9 | C8 | C10 | H13 | 139.3° | 154.9° |
| H1 | C | H | H2 | 120.0° | 120.0° |
