F1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | S | sing | 1.66Å | 1.67Å | |
| S | O1 | doub | 1.42Å | 1.48Å | |
| S | O2 | doub | 1.42Å | 1.45Å | |
| S | C1 | sing | 1.76Å | 1.66Å | |
| C1 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | O1 | 105.0° | 106.4° |
| N | S | O2 | 105.2° | 106.4° |
| N | S | C1 | 108.2° | 107.2° |
| S | N | HN1 | 109.5° | 120.0° |
| S | N | HN2 | 109.5° | 120.0° |
| O1 | S | O2 | 116.0° | 123.1° |
| O1 | S | C1 | 110.2° | 106.4° |
| O2 | S | C1 | 111.7° | 106.4° |
| S | C1 | C2 | 125.3° | 120.0° |
| S | C1 | C6 | 120.8° | 120.0° |
| C2 | C1 | C6 | 113.9° | 120.1° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C1 | C2 | C7 | 121.7° | 120.0° |
| C1 | C6 | C5 | 122.5° | 120.0° |
| C1 | C6 | C9 | 120.3° | 120.1° |
| C3 | C2 | C7 | 116.9° | 120.0° |
| C2 | C3 | C4 | 122.1° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C2 | C7 | H71C | 109.5° | 109.4° |
| C2 | C7 | H72C | 109.5° | 109.4° |
| C2 | C7 | H73C | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | C8 | 123.3° | 120.0° |
| C4 | C3 | H3 | 118.9° | 120.0° |
| C5 | C4 | C8 | 117.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C8 | H81C | 109.5° | 109.4° |
| C4 | C8 | H82C | 109.4° | 109.5° |
| C4 | C8 | H83C | 109.4° | 109.4° |
| C5 | C6 | C9 | 117.2° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C6 | C9 | H91C | 109.5° | 109.5° |
| C6 | C9 | H92C | 109.5° | 109.5° |
| C6 | C9 | H93C | 109.5° | 109.4° |
| HN1 | N | HN2 | 109.4° | 120.0° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.4° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.6° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | O1 | O2 | 115.6° | 123.0° |
| N | S | O1 | C1 | 116.2° | 114.1° |
| N | S | O2 | C1 | 117.1° | 114.1° |
| N | S | C1 | C2 | 107.1° | 80.6° |
| N | S | C1 | C6 | 70.3° | 99.1° |
| S | N | HN1 | HN2 | 120.0° | 179.7° |
| O1 | S | O2 | C1 | 127.4° | 122.9° |
| O1 | S | C1 | C2 | 138.7° | 165.8° |
| O1 | S | C1 | C6 | 43.9° | 14.5° |
| O1 | S | N | HN1 | 180.0° | 6.4° |
| O1 | S | N | HN2 | 60.0° | 173.3° |
| O2 | S | C1 | C2 | 8.2° | 33.0° |
| O2 | S | C1 | C6 | 174.4° | 147.4° |
| O2 | S | N | HN1 | 57.1° | 126.5° |
| O2 | S | N | HN2 | 177.1° | 53.8° |
| S | C1 | C2 | C6 | 177.6° | 179.7° |
| S | C1 | C2 | C3 | 176.0° | 180.0° |
| S | C1 | C2 | C7 | 2.2° | 0.1° |
| S | C1 | C6 | C5 | 177.5° | 179.8° |
| S | C1 | C6 | C9 | 2.6° | 0.0° |
| C1 | S | N | HN1 | 62.4° | 120.0° |
| C1 | S | N | HN2 | 57.6° | 59.7° |
| C1 | C2 | C3 | C7 | 178.3° | 179.9° |
| C1 | C2 | C3 | C4 | 2.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | C9 | 179.7° | 179.7° |
| C1 | C2 | C3 | H3 | 177.2° | 179.9° |
| C1 | C2 | C7 | H71C | 91.0° | 82.1° |
| C1 | C2 | C7 | H72C | 149.0° | 157.9° |
| C1 | C2 | C7 | H73C | 29.0° | 37.9° |
| C6 | C1 | C2 | C3 | 1.6° | 0.3° |
| C6 | C1 | C2 | C7 | 179.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | C9 | 179.9° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C1 | C6 | C9 | H91C | 90.0° | 82.8° |
| C1 | C6 | C9 | H92C | 149.9° | 157.2° |
| C1 | C6 | C9 | H93C | 30.0° | 37.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.5° | 0.1° |
| C2 | C3 | C4 | C8 | 179.3° | 179.9° |
| C3 | C2 | C7 | H71C | 90.8° | 97.9° |
| C3 | C2 | C7 | H72C | 29.2° | 22.0° |
| C3 | C2 | C7 | H73C | 149.2° | 142.0° |
| C7 | C2 | C3 | C4 | 178.9° | 179.9° |
| C7 | C2 | C3 | H3 | 1.1° | 0.0° |
| C2 | C7 | H71C | H72C | 120.0° | 119.9° |
| C2 | C7 | H71C | H73C | 120.0° | 120.0° |
| C2 | C7 | H72C | H73C | 120.0° | 120.0° |
| C3 | C4 | C5 | C8 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C3 | C4 | C8 | H81C | 91.0° | 90.0° |
| C3 | C4 | C8 | H82C | 149.0° | 150.1° |
| C3 | C4 | C8 | H83C | 29.0° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C9 | 179.9° | 179.8° |
| C5 | C4 | C3 | H3 | 177.5° | 180.0° |
| C5 | C4 | C8 | H81C | 90.8° | 90.0° |
| C5 | C4 | C8 | H82C | 29.2° | 29.9° |
| C5 | C4 | C8 | H83C | 149.2° | 150.0° |
| C8 | C4 | C5 | C6 | 179.4° | 179.9° |
| C8 | C4 | C3 | H3 | 0.7° | 0.0° |
| C8 | C4 | C5 | H5 | 0.6° | 0.0° |
| C4 | C8 | H81C | H82C | 120.0° | 120.0° |
| C4 | C8 | H81C | H83C | 120.0° | 119.9° |
| C4 | C8 | H82C | H83C | 120.0° | 120.0° |
| C5 | C6 | C9 | H91C | 90.1° | 97.0° |
| C5 | C6 | C9 | H92C | 30.0° | 23.0° |
| C5 | C6 | C9 | H93C | 149.9° | 143.0° |
| C9 | C6 | C5 | H5 | 0.1° | 0.1° |
| C6 | C9 | H91C | H92C | 120.0° | 120.0° |
| C6 | C9 | H91C | H93C | 120.0° | 120.0° |
| C6 | C9 | H92C | H93C | 120.0° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
