B5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.35Å | |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | S1 | sing | 1.67Å | 1.58Å | |
| N1 | C8 | sing | 1.48Å | 1.45Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.77Å | 1.72Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 121.1° | 122.2° |
| C2 | C1 | C5 | 118.8° | 119.0° |
| C1 | C2 | S1 | 117.3° | 119.5° |
| C1 | C2 | C3 | 121.9° | 120.7° |
| N2 | C1 | C5 | 120.1° | 118.7° |
| C1 | N2 | C8 | 126.1° | 123.4° |
| C1 | N2 | HN2 | 104.2° | 118.3° |
| C1 | C5 | C6 | 120.2° | 120.2° |
| C1 | C5 | H5 | 119.9° | 119.9° |
| S1 | N1 | C8 | 112.4° | 115.8° |
| N1 | S1 | O1 | 106.4° | 106.8° |
| N1 | S1 | C2 | 101.3° | 104.7° |
| N1 | S1 | O2 | 103.9° | 106.8° |
| S1 | N1 | HN1 | 108.5° | 122.0° |
| N1 | C8 | N2 | 105.7° | 108.7° |
| N1 | C8 | C7 | 108.9° | 109.6° |
| C8 | N1 | HN1 | 108.5° | 122.1° |
| N1 | C8 | H8 | 112.6° | 109.6° |
| O1 | S1 | C2 | 110.4° | 106.8° |
| O1 | S1 | O2 | 121.5° | 123.5° |
| C2 | S1 | O2 | 111.0° | 106.8° |
| S1 | C2 | C3 | 120.6° | 119.8° |
| CL1 | C4 | C3 | 119.7° | 120.1° |
| CL1 | C4 | C6 | 120.7° | 120.1° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| N2 | C8 | C7 | 110.4° | 109.6° |
| C8 | N2 | HN2 | 104.3° | 118.3° |
| N2 | C8 | H8 | 111.2° | 109.7° |
| C3 | C4 | C6 | 119.5° | 119.8° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C4 | C6 | C5 | 120.3° | 120.3° |
| C4 | C6 | H6 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H7A | 109.5° | 109.5° |
| C8 | C7 | H7B | 109.5° | 109.5° |
| C7 | C8 | H8 | 108.1° | 109.7° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.4° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | C5 | 178.6° | 179.7° |
| C1 | C2 | S1 | N1 | 30.5° | 10.2° |
| C1 | C2 | S1 | O1 | 143.0° | 102.8° |
| C1 | C2 | S1 | C3 | 174.1° | 179.8° |
| C1 | C2 | S1 | O2 | 79.3° | 123.3° |
| C2 | C1 | N2 | C8 | 8.8° | 21.2° |
| C1 | C2 | C3 | C4 | 4.4° | 0.4° |
| C2 | C1 | C5 | C6 | 2.1° | 0.4° |
| C2 | C1 | N2 | HN2 | 111.2° | 158.7° |
| C1 | C2 | C3 | H3 | 175.6° | 179.5° |
| C2 | C1 | C5 | H5 | 177.8° | 179.6° |
| C1 | N2 | C8 | N1 | 37.3° | 49.7° |
| N2 | C1 | C2 | S1 | 6.5° | 1.2° |
| N2 | C1 | C2 | C3 | 179.5° | 179.1° |
| C1 | N2 | C8 | HN2 | 120.0° | 179.9° |
| N2 | C1 | C5 | C6 | 176.5° | 179.3° |
| C1 | N2 | C8 | C7 | 154.9° | 70.1° |
| N2 | C1 | C5 | H5 | 3.5° | 0.7° |
| C1 | N2 | C8 | H8 | 85.2° | 169.5° |
| C5 | C1 | C2 | S1 | 172.1° | 179.1° |
| C5 | C1 | C2 | C3 | 1.9° | 0.7° |
| C5 | C1 | N2 | C8 | 169.8° | 159.1° |
| C1 | C5 | C6 | C4 | 3.5° | 0.0° |
| C1 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C1 | N2 | HN2 | 70.2° | 21.0° |
| C1 | C5 | C6 | H6 | 176.4° | 180.0° |
| S1 | N1 | C8 | HN1 | 120.0° | 179.9° |
| N1 | S1 | O1 | C2 | 109.2° | 111.6° |
| N1 | S1 | O1 | O2 | 118.3° | 124.1° |
| N1 | S1 | C2 | O2 | 109.8° | 113.0° |
| N1 | S1 | C2 | C3 | 155.4° | 170.0° |
| S1 | N1 | C8 | N2 | 66.0° | 58.4° |
| S1 | N1 | C8 | C7 | 175.4° | 61.3° |
| S1 | N1 | C8 | H8 | 55.6° | 178.3° |
| C8 | N1 | S1 | O1 | 177.4° | 73.5° |
| C8 | N1 | S1 | C2 | 62.0° | 39.6° |
| C8 | N1 | S1 | O2 | 53.2° | 152.7° |
| N1 | C8 | N2 | C7 | 117.6° | 119.7° |
| N1 | C8 | N2 | H8 | 122.5° | 119.8° |
| N1 | C8 | C7 | H8 | 122.6° | 120.3° |
| N1 | C8 | N2 | HN2 | 82.7° | 130.2° |
| N1 | C8 | C7 | H7 | 180.0° | 60.0° |
| N1 | C8 | C7 | H7A | 60.0° | 180.0° |
| N1 | C8 | C7 | H7B | 60.0° | 60.0° |
| O1 | S1 | C2 | O2 | 137.7° | 133.9° |
| O1 | S1 | C2 | C3 | 43.0° | 77.0° |
| O1 | S1 | N1 | HN1 | 62.6° | 106.6° |
| S1 | C2 | C3 | C4 | 169.4° | 179.3° |
| C2 | S1 | N1 | HN1 | 178.0° | 140.3° |
| S1 | C2 | C3 | H3 | 10.6° | 0.7° |
| O2 | S1 | C2 | C3 | 94.8° | 57.0° |
| O2 | S1 | N1 | HN1 | 66.8° | 27.2° |
| CL1 | C4 | C3 | C2 | 173.0° | 180.0° |
| CL1 | C4 | C3 | C6 | 175.9° | 179.9° |
| CL1 | C4 | C6 | C5 | 176.9° | 179.8° |
| CL1 | C4 | C3 | H3 | 7.0° | 0.1° |
| CL1 | C4 | C6 | H6 | 3.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 2.9° | 0.0° |
| N2 | C8 | C7 | H8 | 121.8° | 120.5° |
| N2 | C8 | N1 | HN1 | 174.1° | 121.5° |
| N2 | C8 | C7 | H7 | 64.4° | 59.2° |
| N2 | C8 | C7 | H7A | 175.6° | 60.8° |
| N2 | C8 | C7 | H7B | 55.6° | 179.2° |
| C3 | C4 | C6 | C5 | 1.0° | 0.3° |
| C3 | C4 | C6 | H6 | 179.0° | 179.7° |
| C4 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C4 | C3 | H3 | 177.1° | 180.0° |
| C4 | C6 | C5 | H5 | 176.4° | 180.0° |
| C7 | C8 | N1 | HN1 | 55.5° | 118.7° |
| C7 | C8 | N2 | HN2 | 34.9° | 110.1° |
| C8 | C7 | H7 | H7A | 120.0° | 120.0° |
| C8 | C7 | H7 | H7B | 120.0° | 120.1° |
| C8 | C7 | H7A | H7B | 120.0° | 120.1° |
| HN1 | N1 | C8 | H8 | 64.4° | 1.7° |
| HN2 | N2 | C8 | H8 | 154.9° | 10.4° |
| H5 | C5 | C6 | H6 | 3.6° | 0.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H7 | C7 | C8 | H8 | 57.4° | 179.7° |
| H7A | C7 | C8 | H8 | 62.6° | 59.7° |
| H7B | C7 | C8 | H8 | 177.4° | 60.3° |
