93B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N1 | C | sing | 1.34Å | 1.32Å | |
| C3 | C2 | sing | 1.53Å | 1.47Å | |
| S | C | doub | 1.71Å | 1.66Å | |
| C | N | sing | 1.34Å | 1.33Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C | 121.9° | 121.3° |
| N1 | C3 | C2 | 111.7° | 109.2° |
| N1 | C3 | H3 | 108.9° | 109.5° |
| N1 | C3 | H4 | 108.9° | 109.5° |
| C3 | N1 | H5 | 119.0° | 119.3° |
| N1 | C | S | 119.8° | 118.7° |
| N1 | C | N | 120.4° | 122.7° |
| C | N1 | H5 | 119.1° | 119.4° |
| C3 | C2 | C1 | 110.7° | 108.5° |
| C3 | C2 | H1 | 109.2° | 109.6° |
| C3 | C2 | H2 | 109.2° | 109.8° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| S | C | N | 119.8° | 118.7° |
| C | N | C1 | 122.3° | 121.3° |
| C | N | H8 | 118.8° | 119.4° |
| C2 | C1 | N | 112.3° | 109.2° |
| C1 | C2 | H1 | 109.2° | 109.6° |
| C1 | C2 | H2 | 109.2° | 109.6° |
| C2 | C1 | H6 | 108.8° | 109.5° |
| C2 | C1 | H7 | 108.8° | 109.5° |
| N | C1 | H6 | 108.7° | 109.5° |
| N | C1 | H7 | 108.8° | 109.6° |
| C1 | N | H8 | 118.8° | 119.3° |
| H1 | C2 | H2 | 109.4° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C | H5 | 180.0° | 180.0° |
| N1 | C3 | C2 | H3 | 120.3° | 119.9° |
| N1 | C3 | C2 | H4 | 120.3° | 119.9° |
| C3 | N1 | C | S | 180.0° | 179.4° |
| C3 | N1 | C | N | 0.4° | 0.6° |
| N1 | C3 | C2 | C1 | 50.7° | 55.5° |
| N1 | C3 | C2 | H1 | 69.5° | 64.2° |
| N1 | C3 | C2 | H2 | 170.9° | 175.3° |
| N1 | C3 | H3 | H4 | 119.0° | 120.2° |
| C | N1 | C3 | C2 | 29.1° | 29.1° |
| N1 | C | S | N | 179.5° | 180.0° |
| N1 | C | N | C1 | 6.6° | 0.6° |
| C | N1 | C3 | H3 | 149.4° | 90.8° |
| C | N1 | C3 | H4 | 91.3° | 149.0° |
| N1 | C | N | H8 | 173.4° | 179.4° |
| C3 | C2 | C1 | H1 | 120.2° | 119.8° |
| C3 | C2 | C1 | H2 | 120.2° | 119.9° |
| C3 | C2 | C1 | N | 45.2° | 55.5° |
| C3 | C2 | H1 | H2 | 119.4° | 120.6° |
| C2 | C3 | H3 | H4 | 119.0° | 120.1° |
| C2 | C3 | N1 | H5 | 150.9° | 150.9° |
| C3 | C2 | C1 | H6 | 165.6° | 175.4° |
| C3 | C2 | C1 | H7 | 75.3° | 64.5° |
| S | C | N | C1 | 173.9° | 179.4° |
| S | C | N1 | H5 | 0.0° | 0.6° |
| S | C | N | H8 | 6.1° | 0.6° |
| C | N | C1 | C2 | 17.4° | 29.1° |
| C | N | C1 | H8 | 180.0° | 180.0° |
| N | C | N1 | H5 | 179.5° | 179.4° |
| C | N | C1 | H6 | 137.9° | 149.0° |
| C | N | C1 | H7 | 103.0° | 90.8° |
| C2 | C1 | N | H6 | 120.4° | 119.9° |
| C2 | C1 | N | H7 | 120.4° | 119.9° |
| C1 | C2 | H1 | H2 | 119.4° | 120.4° |
| C1 | C2 | C3 | H3 | 171.0° | 64.4° |
| C1 | C2 | C3 | H4 | 69.6° | 175.4° |
| C2 | C1 | H6 | H7 | 118.7° | 120.1° |
| C2 | C1 | N | H8 | 162.6° | 150.9° |
| N | C1 | C2 | H1 | 75.0° | 64.2° |
| N | C1 | C2 | H2 | 165.4° | 175.4° |
| N | C1 | H6 | H7 | 118.7° | 120.2° |
| H1 | C2 | C3 | H3 | 50.8° | 175.8° |
| H1 | C2 | C3 | H4 | 170.2° | 55.7° |
| H1 | C2 | C1 | H6 | 45.4° | 55.6° |
| H1 | C2 | C1 | H7 | 164.5° | 175.7° |
| H2 | C2 | C3 | H3 | 68.8° | 55.4° |
| H2 | C2 | C3 | H4 | 50.6° | 64.8° |
| H2 | C2 | C1 | H6 | 74.2° | 64.7° |
| H2 | C2 | C1 | H7 | 44.9° | 55.4° |
| H3 | C3 | N1 | H5 | 30.6° | 89.1° |
| H4 | C3 | N1 | H5 | 88.7° | 31.0° |
| H6 | C1 | N | H8 | 42.1° | 31.0° |
| H7 | C1 | N | H8 | 77.0° | 89.1° |
