A1BFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C3 | sing | 1.81Å | 1.76Å | |
| C2 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C6 | sing | 1.46Å | 1.45Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C4 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 109.3° | 109.5° |
| C1 | C2 | C4 | 111.3° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C2 | N1 | S1 | 122.2° | 120.0° |
| N1 | C2 | C4 | 110.7° | 109.5° |
| C2 | N1 | H5 | 106.2° | 120.0° |
| N1 | C2 | H4 | 108.8° | 109.4° |
| N1 | S1 | O1 | 108.5° | 104.3° |
| N1 | S1 | O2 | 106.6° | 104.2° |
| N1 | S1 | C3 | 106.9° | 104.5° |
| S1 | N1 | H5 | 106.2° | 120.0° |
| O1 | S1 | O2 | 118.4° | 121.1° |
| O1 | S1 | C3 | 107.8° | 110.6° |
| O2 | S1 | C3 | 108.1° | 110.5° |
| S1 | C3 | H7 | 109.5° | 109.5° |
| S1 | C3 | H8 | 109.5° | 109.4° |
| S1 | C3 | H6 | 109.5° | 109.5° |
| C2 | C4 | C5 | 129.9° | 126.0° |
| C2 | C4 | C7 | 123.9° | 126.0° |
| C4 | C2 | H4 | 108.4° | 109.5° |
| C4 | C5 | N2 | 111.1° | 108.2° |
| C5 | C4 | C7 | 106.2° | 107.9° |
| C4 | C5 | H9 | 124.4° | 125.9° |
| C5 | N2 | N3 | 105.7° | 108.2° |
| N2 | C5 | H9 | 124.5° | 125.9° |
| N2 | N3 | C6 | 120.8° | 126.0° |
| N2 | N3 | C7 | 110.7° | 107.9° |
| C6 | N3 | C7 | 128.5° | 126.1° |
| N3 | C6 | H11 | 109.5° | 109.5° |
| N3 | C6 | H10 | 109.5° | 109.5° |
| N3 | C6 | H12 | 109.5° | 109.4° |
| N3 | C7 | C8 | 122.7° | 126.1° |
| N3 | C7 | C4 | 106.4° | 107.8° |
| C8 | C7 | C4 | 130.9° | 126.1° |
| C7 | C8 | H15 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H10 | C6 | H12 | 109.4° | 109.4° |
| H15 | C8 | H13 | 109.5° | 109.5° |
| H15 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H8 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C4 | 122.9° | 120.0° |
| C1 | C2 | N1 | H4 | 118.0° | 120.0° |
| C1 | C2 | N1 | S1 | 144.7° | 94.9° |
| C1 | C2 | C4 | H4 | 118.9° | 120.0° |
| C1 | C2 | C4 | C5 | 101.3° | 95.0° |
| C1 | C2 | C4 | C7 | 78.7° | 85.0° |
| C1 | C2 | N1 | H5 | 23.0° | 84.7° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | N1 | S1 | H5 | 121.7° | 179.6° |
| C2 | N1 | S1 | O1 | 154.4° | 179.2° |
| C2 | N1 | S1 | O2 | 25.9° | 51.4° |
| C2 | N1 | S1 | C3 | 89.6° | 64.7° |
| N1 | C2 | C4 | H4 | 119.3° | 119.9° |
| N1 | C2 | C4 | C5 | 137.0° | 25.1° |
| N1 | C2 | C4 | C7 | 43.0° | 155.0° |
| N1 | C2 | C1 | H2 | 180.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C1 | H1 | 60.0° | 60.0° |
| N1 | S1 | O1 | O2 | 121.6° | 116.7° |
| N1 | S1 | O1 | C3 | 115.4° | 111.8° |
| N1 | S1 | O2 | C3 | 114.6° | 111.7° |
| S1 | N1 | C2 | C4 | 92.3° | 145.0° |
| S1 | N1 | C2 | H4 | 26.8° | 25.1° |
| N1 | S1 | C3 | H7 | 180.0° | 60.0° |
| N1 | S1 | C3 | H8 | 60.0° | 180.0° |
| N1 | S1 | C3 | H6 | 60.0° | 60.0° |
| O1 | S1 | O2 | C3 | 122.9° | 131.6° |
| O1 | S1 | N1 | H5 | 32.7° | 1.2° |
| O1 | S1 | C3 | H7 | 63.6° | 51.6° |
| O1 | S1 | C3 | H8 | 56.4° | 68.4° |
| O1 | S1 | C3 | H6 | 176.4° | 171.6° |
| O2 | S1 | N1 | H5 | 95.8° | 129.0° |
| O2 | S1 | C3 | H7 | 65.5° | 171.6° |
| O2 | S1 | C3 | H8 | 174.5° | 68.4° |
| O2 | S1 | C3 | H6 | 54.5° | 51.6° |
| C3 | S1 | N1 | H5 | 148.7° | 114.9° |
| S1 | C3 | H7 | H8 | 120.0° | 120.0° |
| S1 | C3 | H7 | H6 | 120.0° | 120.0° |
| S1 | C3 | H8 | H6 | 120.0° | 120.0° |
| C2 | C4 | C5 | C7 | 180.0° | 179.9° |
| C2 | C4 | C5 | N2 | 179.6° | 180.0° |
| C2 | C4 | C7 | N3 | 179.8° | 179.8° |
| C2 | C4 | C7 | C8 | 0.3° | 0.1° |
| C4 | C2 | N1 | H5 | 145.9° | 35.4° |
| C2 | C4 | C5 | H9 | 0.4° | 0.1° |
| C4 | C2 | C1 | H2 | 57.4° | 60.0° |
| C4 | C2 | C1 | H3 | 62.6° | 60.0° |
| C4 | C2 | C1 | H1 | 177.4° | 180.0° |
| C4 | C5 | N2 | H9 | 180.0° | 180.0° |
| C4 | C5 | N2 | N3 | 0.4° | 0.2° |
| C5 | C4 | C7 | N3 | 0.2° | 0.2° |
| C5 | C4 | C7 | C8 | 179.7° | 179.9° |
| C5 | C4 | C2 | H4 | 17.7° | 145.0° |
| C5 | N2 | N3 | C6 | 179.2° | 180.0° |
| C5 | N2 | N3 | C7 | 0.2° | 0.3° |
| N2 | C5 | C4 | C7 | 0.4° | 0.0° |
| N2 | N3 | C6 | C7 | 179.4° | 179.6° |
| N2 | N3 | C7 | C8 | 179.5° | 179.8° |
| N2 | N3 | C7 | C4 | 0.0° | 0.3° |
| N3 | N2 | C5 | H9 | 179.6° | 179.8° |
| N2 | N3 | C6 | H11 | 0.0° | 90.4° |
| N2 | N3 | C6 | H10 | 120.0° | 29.7° |
| N2 | N3 | C6 | H12 | 120.0° | 149.6° |
| C6 | N3 | C7 | C8 | 1.0° | 0.1° |
| C6 | N3 | C7 | C4 | 179.4° | 180.0° |
| N3 | C6 | H11 | H10 | 120.1° | 120.0° |
| N3 | C6 | H11 | H12 | 120.0° | 120.0° |
| N3 | C6 | H10 | H12 | 120.0° | 120.0° |
| N3 | C7 | C8 | C4 | 179.4° | 179.9° |
| C7 | N3 | C6 | H11 | 179.4° | 90.0° |
| C7 | N3 | C6 | H10 | 60.6° | 149.9° |
| C7 | N3 | C6 | H12 | 59.4° | 30.0° |
| N3 | C7 | C8 | H15 | 89.8° | 90.0° |
| N3 | C7 | C8 | H13 | 150.2° | 149.9° |
| N3 | C7 | C8 | H14 | 30.2° | 29.9° |
| C7 | C8 | H15 | H13 | 120.0° | 120.0° |
| C7 | C8 | H15 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C4 | C5 | H9 | 179.6° | 180.0° |
| C4 | C7 | C8 | H15 | 89.6° | 90.1° |
| C4 | C7 | C8 | H13 | 30.4° | 30.0° |
| C4 | C7 | C8 | H14 | 150.4° | 150.0° |
| C7 | C4 | C2 | H4 | 162.3° | 35.1° |
| H5 | N1 | C2 | H4 | 95.0° | 155.4° |
| H11 | C6 | H10 | H12 | 119.9° | 120.0° |
| H15 | C8 | H13 | H14 | 120.0° | 120.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.7° | 60.1° |
| H3 | C1 | C2 | H4 | 178.3° | 179.9° |
| H1 | C1 | C2 | H4 | 58.3° | 60.0° |
| H7 | C3 | H8 | H6 | 119.9° | 120.0° |
