J3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C6 | sing | 1.81Å | 1.83Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C8 | S2 | sing | 1.81Å | 1.82Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | sing | 1.35Å | 1.49Å | |
| 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 | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| S1 | H16 | sing | 1.34Å | 1.30Å | |
| S2 | H17 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C6 | C5 | 105.1° | 109.4° |
| S1 | C6 | C7 | 118.8° | 109.5° |
| S1 | C6 | H9 | 104.5° | 109.5° |
| C6 | S1 | H16 | 102.0° | 103.0° |
| C5 | C6 | C7 | 112.9° | 109.5° |
| C6 | C5 | C4 | 116.3° | 109.5° |
| C6 | C5 | H7 | 107.7° | 109.4° |
| C6 | C5 | H8 | 107.7° | 109.5° |
| C5 | C6 | H9 | 107.6° | 109.5° |
| C6 | C7 | C8 | 114.1° | 109.5° |
| C7 | C6 | H9 | 107.2° | 109.5° |
| C6 | C7 | H10 | 108.3° | 109.4° |
| C6 | C7 | H11 | 108.3° | 109.4° |
| C5 | C4 | C3 | 116.3° | 109.5° |
| C5 | C4 | H5 | 107.8° | 109.5° |
| C5 | C4 | H6 | 107.7° | 109.5° |
| C4 | C5 | H7 | 107.7° | 109.5° |
| C4 | C5 | H8 | 107.7° | 109.5° |
| C7 | C8 | S2 | 114.3° | 109.5° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| C8 | C7 | H11 | 108.3° | 109.5° |
| C7 | C8 | H12 | 108.2° | 109.5° |
| C7 | C8 | H13 | 108.3° | 109.5° |
| C4 | C3 | C2 | 113.2° | 109.5° |
| C4 | C3 | H3 | 108.5° | 109.4° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | H5 | 107.7° | 109.4° |
| C3 | C4 | H6 | 107.7° | 109.5° |
| C3 | C2 | C1 | 114.9° | 109.5° |
| C3 | C2 | H1 | 108.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| O1 | C1 | C2 | 121.1° | 120.0° |
| O1 | C1 | N1 | 123.5° | 120.0° |
| S2 | C8 | H12 | 108.3° | 109.4° |
| S2 | C8 | H13 | 108.2° | 109.4° |
| C8 | S2 | H17 | 102.0° | 103.0° |
| C2 | C1 | N1 | 115.4° | 120.0° |
| C1 | C2 | H1 | 108.1° | 109.5° |
| C1 | C2 | H2 | 108.1° | 109.5° |
| C1 | N1 | H14 | 120.0° | 120.0° |
| C1 | N1 | H15 | 120.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H14 | N1 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C6 | C5 | C7 | 130.9° | 120.0° |
| S1 | C6 | C5 | H9 | 111.0° | 119.9° |
| S1 | C6 | C7 | H9 | 118.0° | 120.0° |
| S1 | C6 | C5 | C4 | 56.6° | 65.0° |
| S1 | C6 | C7 | C8 | 126.3° | 65.0° |
| S1 | C6 | C5 | H7 | 64.4° | 175.0° |
| S1 | C6 | C5 | H8 | 177.6° | 55.0° |
| S1 | C6 | C7 | H10 | 113.0° | 175.0° |
| S1 | C6 | C7 | H11 | 5.6° | 55.0° |
| C5 | C6 | C7 | H9 | 118.3° | 120.0° |
| C6 | C5 | C4 | H7 | 121.0° | 120.0° |
| C6 | C5 | C4 | H8 | 121.0° | 120.0° |
| C5 | C6 | C7 | C8 | 110.0° | 175.0° |
| C6 | C5 | C4 | C3 | 152.4° | 180.0° |
| C6 | C5 | C4 | H5 | 31.5° | 60.0° |
| C6 | C5 | C4 | H6 | 86.6° | 60.0° |
| C6 | C5 | H7 | H8 | 116.9° | 120.0° |
| C5 | C6 | C7 | H10 | 10.7° | 55.0° |
| C5 | C6 | C7 | H11 | 129.3° | 65.0° |
| C5 | C6 | S1 | H16 | 180.0° | 60.1° |
| C7 | C6 | C5 | C4 | 172.4° | 175.0° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | C8 | H11 | 120.7° | 120.0° |
| C6 | C7 | C8 | S2 | 76.2° | 180.0° |
| C7 | C6 | C5 | H7 | 66.5° | 55.0° |
| C7 | C6 | C5 | H8 | 51.4° | 65.0° |
| C6 | C7 | H10 | H11 | 117.9° | 120.0° |
| C6 | C7 | C8 | H12 | 44.5° | 60.0° |
| C6 | C7 | C8 | H13 | 163.1° | 60.0° |
| C7 | C6 | S1 | H16 | 52.5° | 60.0° |
| C5 | C4 | C3 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | H6 | 121.0° | 120.0° |
| C5 | C4 | C3 | C2 | 139.2° | 180.0° |
| C5 | C4 | C3 | H3 | 100.2° | 60.0° |
| C5 | C4 | C3 | H4 | 18.7° | 60.0° |
| C5 | C4 | H5 | H6 | 116.9° | 120.0° |
| C4 | C5 | H7 | H8 | 116.9° | 120.0° |
| C4 | C5 | C6 | H9 | 54.4° | 55.0° |
| C7 | C8 | S2 | H12 | 120.7° | 120.0° |
| C7 | C8 | S2 | H13 | 120.7° | 120.0° |
| C8 | C7 | C6 | H9 | 8.3° | 55.0° |
| C8 | C7 | H10 | H11 | 117.9° | 120.1° |
| C7 | C8 | H12 | H13 | 117.8° | 120.1° |
| C7 | C8 | S2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C3 | C2 | H4 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 135.6° | 180.0° |
| C4 | C3 | C2 | H1 | 103.6° | 60.0° |
| C4 | C3 | C2 | H2 | 14.8° | 60.0° |
| C4 | C3 | H3 | H4 | 118.3° | 120.0° |
| C3 | C4 | H5 | H6 | 116.9° | 120.0° |
| C3 | C4 | C5 | H7 | 86.6° | 60.0° |
| C3 | C4 | C5 | H8 | 31.4° | 60.0° |
| C3 | C2 | C1 | O1 | 15.5° | 0.3° |
| C3 | C2 | C1 | H1 | 120.8° | 120.0° |
| C3 | C2 | C1 | H2 | 120.8° | 120.0° |
| C3 | C2 | C1 | N1 | 163.6° | 180.0° |
| C3 | C2 | H1 | H2 | 117.6° | 120.0° |
| C2 | C3 | H3 | H4 | 118.3° | 120.0° |
| C2 | C3 | C4 | H5 | 18.3° | 60.0° |
| C2 | C3 | C4 | H6 | 99.8° | 60.0° |
| O1 | C1 | C2 | N1 | 179.2° | 179.7° |
| O1 | C1 | C2 | H1 | 105.3° | 119.7° |
| O1 | C1 | C2 | H2 | 136.4° | 120.3° |
| O1 | C1 | N1 | H14 | 0.0° | 179.7° |
| O1 | C1 | N1 | H15 | 180.0° | 0.3° |
| S2 | C8 | C7 | H10 | 163.1° | 60.0° |
| S2 | C8 | C7 | H11 | 44.5° | 60.0° |
| S2 | C8 | H12 | H13 | 117.8° | 119.9° |
| C1 | C2 | H1 | H2 | 117.5° | 120.0° |
| C1 | C2 | C3 | H3 | 15.1° | 60.0° |
| C1 | C2 | C3 | H4 | 103.8° | 60.0° |
| C2 | C1 | N1 | H14 | 179.2° | 0.0° |
| C2 | C1 | N1 | H15 | 0.9° | 180.0° |
| N1 | C1 | C2 | H1 | 75.6° | 60.0° |
| N1 | C1 | C2 | H2 | 42.8° | 60.0° |
| C1 | N1 | H14 | H15 | 180.0° | 179.9° |
| H1 | C2 | C3 | H3 | 135.9° | 180.0° |
| H1 | C2 | C3 | H4 | 17.0° | 60.0° |
| H2 | C2 | C3 | H3 | 105.7° | 60.0° |
| H2 | C2 | C3 | H4 | 135.4° | 180.0° |
| H3 | C3 | C4 | H5 | 138.8° | 180.0° |
| H3 | C3 | C4 | H6 | 20.8° | 60.0° |
| H4 | C3 | C4 | H5 | 102.3° | 60.0° |
| H4 | C3 | C4 | H6 | 139.7° | 180.0° |
| H5 | C4 | C5 | H7 | 152.5° | 180.0° |
| H5 | C4 | C5 | H8 | 89.5° | 60.0° |
| H6 | C4 | C5 | H7 | 34.4° | 60.0° |
| H6 | C4 | C5 | H8 | 152.4° | 180.0° |
| H7 | C5 | C6 | H9 | 175.4° | 65.1° |
| H8 | C5 | C6 | H9 | 66.6° | 175.0° |
| H9 | C6 | C7 | H10 | 128.9° | 65.0° |
| H9 | C6 | C7 | H11 | 112.4° | 175.0° |
| H9 | C6 | S1 | H16 | 66.9° | 180.0° |
| H10 | C7 | C8 | H12 | 76.1° | 180.0° |
| H10 | C7 | C8 | H13 | 42.4° | 59.9° |
| H11 | C7 | C8 | H12 | 165.2° | 59.9° |
| H11 | C7 | C8 | H13 | 76.2° | 180.0° |
| H12 | C8 | S2 | H17 | 59.3° | 60.0° |
| H13 | C8 | S2 | H17 | 59.3° | 60.0° |
