A1JLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | S1 | sing | 1.82Å | 1.80Å | |
| C4 | C3 | sing | 1.52Å | 1.51Å | |
| S1 | C5 | sing | 1.77Å | 1.77Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.32Å | |
| N1 | C11 | sing | 1.46Å | 1.47Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C4 | C3 | 116.1° | 109.6° |
| C4 | S1 | C5 | 123.3° | 101.7° |
| S1 | C4 | H1 | 107.8° | 109.5° |
| S1 | C4 | H2 | 107.8° | 109.5° |
| C4 | C3 | N1 | 111.3° | 113.8° |
| C3 | C4 | H1 | 107.8° | 109.4° |
| C3 | C4 | H2 | 107.8° | 109.5° |
| C4 | C3 | H9 | 109.0° | 108.6° |
| C4 | C3 | H10 | 109.0° | 108.6° |
| S1 | C5 | C6 | 113.7° | 120.4° |
| S1 | C5 | C10 | 127.0° | 119.0° |
| C3 | N1 | C2 | 124.7° | 119.3° |
| C3 | N1 | C11 | 113.5° | 121.4° |
| N1 | C3 | H9 | 109.0° | 108.6° |
| N1 | C3 | H10 | 109.0° | 108.6° |
| C5 | C6 | C7 | 120.5° | 119.4° |
| C6 | C5 | C10 | 119.3° | 120.6° |
| C5 | C6 | H3 | 119.7° | 120.3° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.2° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| C1 | C2 | N1 | 119.6° | 120.0° |
| C1 | C2 | O1 | 120.6° | 119.9° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C5 | C10 | C11 | 122.7° | 120.4° |
| C5 | C10 | C9 | 118.3° | 119.8° |
| C2 | N1 | C11 | 121.8° | 119.3° |
| N1 | C2 | O1 | 119.8° | 120.0° |
| N1 | C11 | C10 | 115.2° | 109.2° |
| N1 | C11 | H4 | 108.0° | 109.5° |
| N1 | C11 | H5 | 108.0° | 109.5° |
| C7 | C8 | C9 | 120.0° | 120.4° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C7 | C8 | H7 | 120.0° | 119.8° |
| C11 | C10 | C9 | 119.0° | 119.8° |
| C10 | C11 | H4 | 108.0° | 109.5° |
| C10 | C11 | H5 | 108.0° | 109.5° |
| C10 | C9 | C8 | 121.8° | 119.8° |
| C10 | C9 | H8 | 119.1° | 120.1° |
| C9 | C8 | H7 | 120.0° | 119.8° |
| C8 | C9 | H8 | 119.1° | 120.1° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 108.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C3 | H1 | 121.0° | 120.0° |
| S1 | C4 | C3 | H2 | 121.0° | 120.1° |
| S1 | C4 | C3 | N1 | 50.5° | 64.5° |
| C4 | S1 | C5 | C6 | 163.4° | 112.6° |
| C4 | S1 | C5 | C10 | 17.5° | 67.4° |
| S1 | C4 | H1 | H2 | 117.0° | 119.9° |
| S1 | C4 | C3 | H9 | 69.8° | 56.6° |
| S1 | C4 | C3 | H10 | 170.7° | 174.3° |
| C3 | C4 | S1 | C5 | 25.0° | 82.3° |
| C4 | C3 | N1 | H9 | 120.3° | 121.1° |
| C4 | C3 | N1 | H10 | 120.3° | 121.1° |
| C4 | C3 | N1 | C2 | 84.8° | 111.9° |
| C4 | C3 | N1 | C11 | 96.0° | 68.1° |
| C3 | C4 | H1 | H2 | 117.0° | 119.9° |
| C4 | C3 | H9 | H10 | 119.2° | 117.8° |
| S1 | C5 | C6 | C10 | 179.2° | 180.0° |
| S1 | C5 | C6 | C7 | 179.4° | 180.0° |
| S1 | C5 | C10 | C11 | 1.3° | 0.1° |
| S1 | C5 | C10 | C9 | 178.6° | 180.0° |
| C5 | S1 | C4 | H1 | 146.0° | 37.7° |
| C5 | S1 | C4 | H2 | 96.0° | 157.6° |
| S1 | C5 | C6 | H3 | 0.6° | 0.1° |
| C3 | N1 | C2 | C1 | 4.9° | 175.2° |
| C3 | N1 | C2 | C11 | 179.1° | 180.0° |
| C3 | N1 | C2 | O1 | 175.1° | 4.8° |
| C3 | N1 | C11 | C10 | 99.4° | 89.6° |
| N1 | C3 | C4 | H1 | 171.4° | 55.5° |
| N1 | C3 | C4 | H2 | 70.5° | 175.3° |
| C3 | N1 | C11 | H4 | 21.4° | 150.5° |
| C3 | N1 | C11 | H5 | 139.8° | 30.3° |
| N1 | C3 | H9 | H10 | 119.2° | 117.9° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C10 | C11 | 177.7° | 179.9° |
| C6 | C5 | C10 | C9 | 0.4° | 0.0° |
| C5 | C6 | C7 | H6 | 179.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | H7 | 178.9° | 179.9° |
| C1 | C2 | N1 | O1 | 179.9° | 180.0° |
| C1 | C2 | N1 | C11 | 174.2° | 4.8° |
| C2 | C1 | H11 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C5 | C10 | C11 | N1 | 46.2° | 71.6° |
| C5 | C10 | C11 | C9 | 177.3° | 180.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | C10 | C11 | H4 | 74.7° | 168.5° |
| C5 | C10 | C11 | H5 | 167.0° | 48.4° |
| C5 | C10 | C9 | H8 | 179.7° | 180.0° |
| C2 | N1 | C11 | C10 | 81.4° | 90.4° |
| C2 | N1 | C11 | H4 | 157.8° | 29.6° |
| C2 | N1 | C11 | H5 | 39.4° | 149.7° |
| C2 | N1 | C3 | H9 | 154.9° | 127.0° |
| C2 | N1 | C3 | H10 | 35.4° | 9.2° |
| N1 | C2 | C1 | H11 | 179.9° | 94.8° |
| N1 | C2 | C1 | H12 | 60.0° | 145.1° |
| N1 | C2 | C1 | H13 | 60.0° | 25.1° |
| C11 | N1 | C2 | O1 | 5.8° | 175.2° |
| N1 | C11 | C10 | H4 | 120.8° | 120.0° |
| N1 | C11 | C10 | H5 | 120.8° | 119.9° |
| N1 | C11 | C10 | C9 | 136.6° | 108.5° |
| N1 | C11 | H4 | H5 | 117.4° | 120.2° |
| C11 | N1 | C3 | H9 | 24.3° | 53.0° |
| C11 | N1 | C3 | H10 | 143.7° | 170.8° |
| O1 | C2 | C1 | H11 | 0.0° | 85.1° |
| O1 | C2 | C1 | H12 | 120.0° | 35.0° |
| O1 | C2 | C1 | H13 | 120.0° | 154.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.0° | 179.9° |
| C7 | C8 | C9 | H8 | 179.5° | 179.9° |
| C11 | C10 | C9 | C8 | 177.7° | 179.9° |
| C10 | C11 | H4 | H5 | 117.4° | 120.1° |
| C11 | C10 | C9 | H8 | 2.3° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H4 | 102.6° | 11.5° |
| C9 | C10 | C11 | H5 | 15.7° | 131.6° |
| C10 | C9 | C8 | H7 | 179.5° | 179.9° |
| C9 | C8 | C7 | H6 | 178.9° | 179.9° |
| H1 | C4 | C3 | H9 | 51.1° | 176.6° |
| H1 | C4 | C3 | H10 | 68.3° | 65.6° |
| H2 | C4 | C3 | H9 | 169.2° | 63.6° |
| H2 | C4 | C3 | H10 | 49.8° | 54.2° |
| H3 | C6 | C7 | H6 | 1.0° | 0.0° |
| H6 | C7 | C8 | H7 | 1.1° | 0.0° |
| H7 | C8 | C9 | H8 | 0.5° | 0.2° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
