SJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C5 | sing | 1.82Å | 1.78Å | |
| S1 | C1 | sing | 1.77Å | 1.75Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | |
| N1 | C4 | sing | 1.37Å | 1.33Å | |
| N2 | C2 | sing | 1.32Å | 1.40Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.41Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | |
| C3 | C7 | sing | 1.47Å | 1.39Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | S2 | sing | 1.81Å | 1.83Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| S2 | H11 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | S1 | C1 | 97.1° | 96.2° |
| S1 | C5 | C6 | 100.3° | 104.2° |
| S1 | C5 | H2 | 111.7° | 110.6° |
| S1 | C5 | H3 | 111.7° | 110.4° |
| S1 | C1 | N1 | 106.9° | 109.9° |
| S1 | C1 | N2 | 131.5° | 128.1° |
| C5 | C6 | N1 | 106.8° | 112.7° |
| C6 | C5 | H2 | 111.7° | 110.5° |
| C6 | C5 | H3 | 111.7° | 110.5° |
| C5 | C6 | H4 | 110.1° | 108.9° |
| C5 | C6 | H5 | 110.2° | 108.8° |
| C6 | N1 | C1 | 110.8° | 117.0° |
| C6 | N1 | C4 | 123.1° | 124.8° |
| N1 | C6 | H4 | 110.1° | 108.8° |
| N1 | C6 | H5 | 110.1° | 108.8° |
| N1 | C1 | N2 | 119.7° | 122.0° |
| C1 | N1 | C4 | 124.0° | 118.2° |
| C1 | N2 | C2 | 119.8° | 122.6° |
| N1 | C4 | O1 | 120.3° | 120.1° |
| N1 | C4 | C3 | 118.5° | 119.8° |
| N2 | C2 | C3 | 119.0° | 118.9° |
| N2 | C2 | H8 | 120.5° | 120.6° |
| O1 | C4 | C3 | 121.2° | 120.1° |
| C4 | C3 | C2 | 118.9° | 118.4° |
| C4 | C3 | C7 | 120.6° | 120.8° |
| C2 | C3 | C7 | 120.5° | 120.8° |
| C3 | C2 | H8 | 120.5° | 120.5° |
| C3 | C7 | O2 | 121.0° | 120.0° |
| C3 | C7 | N3 | 115.0° | 120.0° |
| O2 | C7 | N3 | 124.0° | 120.0° |
| C7 | N3 | C8 | 122.0° | 119.9° |
| C7 | N3 | H1 | 119.0° | 120.0° |
| N3 | C8 | C9 | 109.5° | 109.4° |
| C8 | N3 | H1 | 119.0° | 120.0° |
| N3 | C8 | H6 | 109.5° | 109.5° |
| N3 | C8 | H7 | 109.5° | 109.4° |
| C8 | C9 | S2 | 113.0° | 109.5° |
| C9 | C8 | H6 | 109.5° | 109.5° |
| C9 | C8 | H7 | 109.5° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.5° |
| C8 | C9 | H10 | 108.6° | 109.5° |
| S2 | C9 | H9 | 108.6° | 109.4° |
| S2 | C9 | H10 | 108.6° | 109.5° |
| C9 | S2 | H11 | 102.0° | 103.0° |
| H2 | C5 | H3 | 109.5° | 110.5° |
| H4 | C6 | H5 | 109.5° | 108.7° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C5 | C6 | H2 | 118.5° | 118.8° |
| S1 | C5 | C6 | H3 | 118.5° | 118.6° |
| S1 | C5 | C6 | N1 | 35.5° | 0.1° |
| C5 | S1 | C1 | N1 | 8.9° | 0.1° |
| C5 | S1 | C1 | N2 | 172.9° | 179.8° |
| S1 | C5 | H2 | H3 | 124.3° | 122.6° |
| S1 | C5 | C6 | H4 | 84.1° | 121.0° |
| S1 | C5 | C6 | H5 | 155.1° | 120.7° |
| C1 | S1 | C5 | C6 | 16.3° | 0.0° |
| S1 | C1 | N1 | C6 | 33.0° | 0.2° |
| S1 | C1 | N1 | N2 | 166.3° | 180.0° |
| S1 | C1 | N1 | C4 | 163.0° | 180.0° |
| S1 | C1 | N2 | C2 | 160.3° | 180.0° |
| C1 | S1 | C5 | H2 | 134.8° | 118.7° |
| C1 | S1 | C5 | H3 | 102.2° | 118.7° |
| C5 | C6 | N1 | H4 | 119.6° | 120.9° |
| C5 | C6 | N1 | H5 | 119.6° | 120.8° |
| C5 | C6 | N1 | C1 | 47.4° | 0.3° |
| C5 | C6 | N1 | C4 | 148.4° | 180.0° |
| C6 | C5 | H2 | H3 | 124.3° | 122.6° |
| C5 | C6 | H4 | H5 | 121.2° | 118.4° |
| C6 | N1 | C1 | C4 | 164.0° | 179.8° |
| C6 | N1 | C1 | N2 | 160.7° | 179.7° |
| C6 | N1 | C4 | O1 | 20.1° | 0.0° |
| C6 | N1 | C4 | C3 | 160.0° | 180.0° |
| N1 | C6 | C5 | H2 | 154.0° | 118.7° |
| N1 | C6 | C5 | H3 | 82.9° | 118.8° |
| N1 | C6 | H4 | H5 | 121.2° | 118.4° |
| N1 | C1 | N2 | C2 | 2.1° | 0.0° |
| C1 | N1 | C4 | O1 | 177.8° | 179.7° |
| C1 | N1 | C4 | C3 | 2.2° | 0.3° |
| C1 | N1 | C6 | H4 | 72.2° | 121.1° |
| C1 | N1 | C6 | H5 | 167.0° | 120.6° |
| N2 | C1 | N1 | C4 | 3.3° | 0.0° |
| C1 | N2 | C2 | C3 | 0.0° | 0.2° |
| C1 | N2 | C2 | H8 | 180.0° | 179.9° |
| N1 | C4 | O1 | C3 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 0.1° | 0.6° |
| N1 | C4 | C3 | C7 | 180.0° | 180.0° |
| C4 | N1 | C6 | H4 | 92.0° | 59.1° |
| C4 | N1 | C6 | H5 | 28.8° | 59.2° |
| N2 | C2 | C3 | C4 | 1.1° | 0.5° |
| N2 | C2 | C3 | H8 | 180.0° | 179.7° |
| N2 | C2 | C3 | C7 | 178.9° | 180.0° |
| O1 | C4 | C3 | C2 | 179.9° | 179.5° |
| O1 | C4 | C3 | C7 | 0.0° | 0.0° |
| C4 | C3 | C2 | C7 | 179.9° | 179.4° |
| C4 | C3 | C7 | O2 | 13.5° | 173.5° |
| C4 | C3 | C7 | N3 | 166.5° | 6.5° |
| C4 | C3 | C2 | H8 | 178.9° | 179.8° |
| C2 | C3 | C7 | O2 | 166.5° | 5.9° |
| C2 | C3 | C7 | N3 | 13.5° | 174.1° |
| C3 | C7 | O2 | N3 | 180.0° | 180.0° |
| C3 | C7 | N3 | C8 | 170.9° | 174.9° |
| C3 | C7 | N3 | H1 | 9.1° | 5.0° |
| C7 | C3 | C2 | H8 | 1.0° | 0.3° |
| O2 | C7 | N3 | C8 | 9.1° | 5.1° |
| O2 | C7 | N3 | H1 | 170.9° | 175.0° |
| C7 | N3 | C8 | H1 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 69.1° | 180.0° |
| C7 | N3 | C8 | H6 | 170.9° | 60.0° |
| C7 | N3 | C8 | H7 | 50.9° | 60.0° |
| N3 | C8 | C9 | H6 | 120.0° | 120.0° |
| N3 | C8 | C9 | H7 | 120.0° | 120.0° |
| N3 | C8 | C9 | S2 | 91.1° | 180.0° |
| N3 | C8 | H6 | H7 | 120.0° | 120.0° |
| N3 | C8 | C9 | H9 | 148.4° | 60.0° |
| N3 | C8 | C9 | H10 | 29.4° | 60.0° |
| C8 | C9 | S2 | H9 | 120.5° | 120.0° |
| C8 | C9 | S2 | H10 | 120.5° | 120.0° |
| C9 | C8 | N3 | H1 | 110.9° | 0.0° |
| C9 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 118.4° | 120.0° |
| C8 | C9 | S2 | H11 | 180.0° | 180.0° |
| S2 | C9 | C8 | H6 | 29.0° | 60.0° |
| S2 | C9 | C8 | H7 | 148.9° | 60.0° |
| S2 | C9 | H9 | H10 | 118.4° | 120.0° |
| H1 | N3 | C8 | H6 | 9.1° | 120.0° |
| H1 | N3 | C8 | H7 | 129.1° | 120.0° |
| H2 | C5 | C6 | H4 | 34.4° | 2.2° |
| H2 | C5 | C6 | H5 | 86.4° | 120.5° |
| H3 | C5 | C6 | H4 | 157.5° | 120.4° |
| H3 | C5 | C6 | H5 | 36.7° | 2.1° |
| H6 | C8 | C9 | H9 | 91.6° | 180.0° |
| H6 | C8 | C9 | H10 | 149.5° | 60.0° |
| H7 | C8 | C9 | H9 | 28.4° | 59.9° |
| H7 | C8 | C9 | H10 | 90.6° | 180.0° |
| H9 | C9 | S2 | H11 | 59.5° | 60.1° |
| H10 | C9 | S2 | H11 | 59.5° | 60.0° |
