A1JWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | N1 | doub | 1.29Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | |
| C7 | N2 | sing | 1.33Å | 1.37Å | |
| N2 | C8 | doub | 1.31Å | 1.31Å | |
| C8 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C9 | sing | 1.35Å | 1.39Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C3 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.42Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 125.8° | 122.8° |
| C1 | C2 | N1 | 122.2° | 122.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | S1 | 112.0° | 107.9° |
| C2 | C3 | C11 | 126.4° | 126.0° |
| C3 | C2 | N1 | 111.9° | 114.5° |
| C3 | S1 | C4 | 89.7° | 90.3° |
| S1 | C3 | C11 | 121.6° | 126.1° |
| S1 | C4 | N1 | 112.2° | 110.2° |
| S1 | C4 | H4 | 123.9° | 124.9° |
| C4 | N1 | C5 | 122.5° | 121.4° |
| C4 | N1 | C2 | 113.5° | 117.1° |
| N1 | C4 | H4 | 123.9° | 125.0° |
| N1 | C5 | C6 | 111.7° | 109.5° |
| C5 | N1 | C2 | 124.0° | 121.4° |
| N1 | C5 | H5 | 108.9° | 109.4° |
| N1 | C5 | H6 | 108.9° | 109.5° |
| C5 | C6 | C7 | 122.9° | 120.7° |
| C5 | C6 | C9 | 119.2° | 120.7° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C6 | C5 | H6 | 108.9° | 109.5° |
| C6 | C7 | N2 | 122.5° | 119.9° |
| C7 | C6 | C9 | 117.8° | 118.6° |
| C6 | C7 | H7 | 118.7° | 120.0° |
| C7 | N2 | C8 | 118.8° | 121.5° |
| N2 | C7 | H7 | 118.8° | 120.1° |
| N2 | C8 | N3 | 122.0° | 121.5° |
| N2 | C8 | C10 | 121.5° | 119.3° |
| C8 | N3 | C9 | 122.1° | 119.9° |
| N3 | C8 | C10 | 116.4° | 119.3° |
| C8 | N3 | H8 | 119.0° | 120.0° |
| N3 | C9 | O1 | 119.3° | 120.7° |
| N3 | C9 | C6 | 116.7° | 118.6° |
| C9 | N3 | H8 | 118.9° | 120.0° |
| O1 | C9 | C6 | 124.0° | 120.7° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| C8 | C10 | H9 | 109.5° | 109.5° |
| C3 | C11 | C12 | 112.6° | 109.5° |
| C3 | C11 | H12 | 108.7° | 109.5° |
| C3 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | O2 | 115.2° | 109.5° |
| C12 | C11 | H12 | 108.7° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 108.0° | 109.5° |
| C11 | C12 | H15 | 108.0° | 109.5° |
| O2 | C12 | H14 | 108.0° | 109.5° |
| O2 | C12 | H15 | 108.0° | 109.5° |
| C12 | O2 | H16 | 109.5° | 114.0° |
| H5 | C5 | H6 | 109.4° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.5° |
| H11 | C10 | H9 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 177.1° | 179.9° |
| C1 | C2 | C3 | S1 | 177.5° | 179.8° |
| C1 | C2 | N1 | C4 | 173.7° | 179.7° |
| C1 | C2 | N1 | C5 | 8.2° | 0.1° |
| C1 | C2 | C3 | C11 | 3.6° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C3 | S1 | C11 | 179.0° | 179.9° |
| C2 | C3 | S1 | C4 | 0.6° | 0.0° |
| C3 | C2 | N1 | C4 | 9.1° | 0.2° |
| C3 | C2 | N1 | C5 | 169.0° | 180.0° |
| C2 | C3 | C11 | C12 | 145.5° | 90.0° |
| C3 | C2 | C1 | H1 | 91.7° | 95.0° |
| C3 | C2 | C1 | H2 | 148.3° | 145.0° |
| C3 | C2 | C1 | H3 | 28.3° | 24.9° |
| C2 | C3 | C11 | H12 | 25.1° | 150.0° |
| C2 | C3 | C11 | H13 | 94.0° | 30.0° |
| C3 | S1 | C4 | N1 | 4.5° | 0.1° |
| S1 | C3 | C11 | C12 | 35.6° | 89.9° |
| S1 | C3 | C2 | N1 | 5.4° | 0.1° |
| C3 | S1 | C4 | H4 | 175.5° | 179.8° |
| S1 | C3 | C11 | H12 | 156.1° | 30.1° |
| S1 | C3 | C11 | H13 | 84.9° | 150.1° |
| S1 | C4 | N1 | H4 | 180.0° | 179.9° |
| S1 | C4 | N1 | C5 | 169.6° | 180.0° |
| C4 | S1 | C3 | C11 | 178.4° | 179.9° |
| S1 | C4 | N1 | C2 | 8.5° | 0.2° |
| C4 | N1 | C5 | C2 | 177.9° | 179.8° |
| C4 | N1 | C5 | C6 | 98.8° | 5.7° |
| C4 | N1 | C5 | H5 | 140.9° | 114.3° |
| C4 | N1 | C5 | H6 | 21.5° | 125.7° |
| N1 | C5 | C6 | H5 | 120.3° | 120.0° |
| N1 | C5 | C6 | H6 | 120.3° | 120.1° |
| N1 | C5 | C6 | C7 | 107.0° | 94.6° |
| N1 | C5 | C6 | C9 | 72.3° | 84.9° |
| C5 | N1 | C4 | H4 | 10.5° | 0.1° |
| N1 | C5 | H5 | H6 | 119.0° | 120.0° |
| C5 | C6 | C7 | C9 | 179.3° | 179.5° |
| C5 | C6 | C7 | N2 | 179.5° | 180.0° |
| C5 | C6 | C9 | N3 | 179.9° | 180.0° |
| C5 | C6 | C9 | O1 | 2.1° | 0.0° |
| C6 | C5 | N1 | C2 | 79.1° | 174.6° |
| C6 | C5 | H5 | H6 | 119.0° | 120.0° |
| C5 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C7 | N2 | H7 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.3° | 0.3° |
| C7 | C6 | C9 | N3 | 0.6° | 0.5° |
| C7 | C6 | C9 | O1 | 178.6° | 179.4° |
| C7 | C6 | C5 | H5 | 13.4° | 25.4° |
| C7 | C6 | C5 | H6 | 132.7° | 145.4° |
| C7 | N2 | C8 | N3 | 0.4° | 0.0° |
| C7 | N2 | C8 | C10 | 178.0° | 180.0° |
| N2 | C7 | C6 | C9 | 0.2° | 0.5° |
| N2 | C8 | N3 | C10 | 178.5° | 179.9° |
| N2 | C8 | N3 | C9 | 0.0° | 0.0° |
| N2 | C8 | N3 | H8 | 180.0° | 179.7° |
| C8 | N2 | C7 | H7 | 179.7° | 179.7° |
| N2 | C8 | C10 | H10 | 0.0° | 90.0° |
| N2 | C8 | C10 | H11 | 120.0° | 30.1° |
| N2 | C8 | C10 | H9 | 120.0° | 150.0° |
| C8 | N3 | C9 | H8 | 180.0° | 179.8° |
| C8 | N3 | C9 | O1 | 178.6° | 179.7° |
| C8 | N3 | C9 | C6 | 0.5° | 0.2° |
| N3 | C8 | C10 | H10 | 178.5° | 90.0° |
| N3 | C8 | C10 | H11 | 58.5° | 150.0° |
| N3 | C8 | C10 | H9 | 61.5° | 30.1° |
| N3 | C9 | O1 | C6 | 178.0° | 179.9° |
| C9 | N3 | C8 | C10 | 178.5° | 180.0° |
| O1 | C9 | N3 | H8 | 1.4° | 0.1° |
| C10 | C8 | N3 | H8 | 1.5° | 0.2° |
| C8 | C10 | H10 | H11 | 120.0° | 120.0° |
| C8 | C10 | H10 | H9 | 120.0° | 120.0° |
| C8 | C10 | H11 | H9 | 120.0° | 120.0° |
| C3 | C11 | C12 | H12 | 120.5° | 120.0° |
| C3 | C11 | C12 | H13 | 120.5° | 120.0° |
| C3 | C11 | C12 | O2 | 60.5° | 180.0° |
| C11 | C3 | C2 | N1 | 173.5° | 180.0° |
| C3 | C11 | H12 | H13 | 118.6° | 120.0° |
| C3 | C11 | C12 | H14 | 60.3° | 59.9° |
| C3 | C11 | C12 | H15 | 178.7° | 59.9° |
| C11 | C12 | O2 | H14 | 120.8° | 120.0° |
| C11 | C12 | O2 | H15 | 120.8° | 120.0° |
| C12 | C11 | H12 | H13 | 118.6° | 120.0° |
| C11 | C12 | H14 | H15 | 117.4° | 119.9° |
| C11 | C12 | O2 | H16 | 180.0° | 180.0° |
| O2 | C12 | C11 | H12 | 179.1° | 60.0° |
| O2 | C12 | C11 | H13 | 60.0° | 60.0° |
| O2 | C12 | H14 | H15 | 117.4° | 120.0° |
| C2 | N1 | C4 | H4 | 171.4° | 179.7° |
| C2 | N1 | C5 | H5 | 41.2° | 65.4° |
| C2 | N1 | C5 | H6 | 160.6° | 54.5° |
| N1 | C2 | C1 | H1 | 91.5° | 85.0° |
| N1 | C2 | C1 | H2 | 28.5° | 35.0° |
| N1 | C2 | C1 | H3 | 148.5° | 155.0° |
| C6 | C9 | N3 | H8 | 179.5° | 180.0° |
| C9 | C6 | C5 | H5 | 167.4° | 155.1° |
| C9 | C6 | C5 | H6 | 48.1° | 35.2° |
| C9 | C6 | C7 | H7 | 179.8° | 179.5° |
| H10 | C10 | H11 | H9 | 119.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H12 | C11 | C12 | H14 | 60.1° | 179.9° |
| H12 | C11 | C12 | H15 | 58.2° | 60.1° |
| H13 | C11 | C12 | H14 | 179.2° | 60.0° |
| H13 | C11 | C12 | H15 | 60.8° | 179.9° |
| H14 | C12 | O2 | H16 | 59.2° | 60.0° |
| H15 | C12 | O2 | H16 | 59.2° | 60.0° |
