8TY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.65Å | |
| S1 | C7 | sing | 1.81Å | 1.76Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 112.4° | 121.0° |
| O1 | S1 | N2 | 106.7° | 104.3° |
| O1 | S1 | C7 | 109.2° | 110.5° |
| O2 | S1 | N2 | 107.5° | 104.3° |
| O2 | S1 | C7 | 109.2° | 110.5° |
| N2 | S1 | C7 | 111.8° | 104.4° |
| S1 | N2 | C5 | 112.4° | 120.6° |
| S1 | N2 | C4 | 113.5° | 120.5° |
| S1 | C7 | H7 | 109.5° | 109.5° |
| S1 | C7 | H8 | 109.5° | 109.5° |
| S1 | C7 | H9 | 109.5° | 109.5° |
| C5 | N2 | C4 | 110.1° | 118.9° |
| N2 | C5 | C6 | 107.1° | 108.6° |
| N2 | C5 | H3 | 110.1° | 109.7° |
| N2 | C5 | H4 | 110.0° | 109.7° |
| N2 | C4 | C3 | 105.0° | 108.7° |
| N2 | C4 | H1 | 110.6° | 109.6° |
| N2 | C4 | H2 | 110.6° | 109.7° |
| C5 | C6 | N1 | 109.5° | 108.6° |
| C6 | C5 | H3 | 110.0° | 109.6° |
| C6 | C5 | H4 | 110.0° | 109.6° |
| C5 | C6 | H5 | 109.5° | 109.6° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C6 | N1 | C3 | 119.1° | 118.8° |
| C6 | N1 | C2 | 119.8° | 120.6° |
| N1 | C6 | H5 | 109.5° | 109.6° |
| N1 | C6 | H6 | 109.5° | 109.6° |
| C4 | C3 | N1 | 108.6° | 108.7° |
| C3 | C4 | H1 | 110.6° | 109.6° |
| C3 | C4 | H2 | 110.6° | 109.7° |
| C4 | C3 | H13 | 109.7° | 109.6° |
| C4 | C3 | H14 | 109.7° | 109.6° |
| C3 | N1 | C2 | 121.1° | 120.6° |
| N1 | C3 | H13 | 109.7° | 109.6° |
| N1 | C3 | H14 | 109.7° | 109.6° |
| N1 | C2 | O3 | 119.9° | 119.9° |
| N1 | C2 | C1 | 120.3° | 120.0° |
| O3 | C2 | C1 | 119.7° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.8° |
| H7 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H9 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N2 | 117.1° | 116.8° |
| O1 | S1 | O2 | C7 | 121.4° | 131.5° |
| O1 | S1 | N2 | C7 | 119.3° | 116.0° |
| O1 | S1 | N2 | C5 | 56.1° | 26.0° |
| O1 | S1 | N2 | C4 | 178.1° | 153.6° |
| O1 | S1 | C7 | H7 | 180.0° | 171.6° |
| O1 | S1 | C7 | H8 | 60.0° | 68.4° |
| O1 | S1 | C7 | H9 | 60.0° | 51.6° |
| O2 | S1 | N2 | C7 | 119.9° | 116.1° |
| O2 | S1 | N2 | C5 | 176.9° | 153.9° |
| O2 | S1 | N2 | C4 | 57.3° | 25.8° |
| O2 | S1 | C7 | H7 | 56.7° | 51.6° |
| O2 | S1 | C7 | H8 | 176.7° | 68.3° |
| O2 | S1 | C7 | H9 | 63.3° | 171.7° |
| S1 | N2 | C5 | C4 | 127.6° | 179.7° |
| S1 | N2 | C5 | C6 | 164.3° | 124.8° |
| S1 | N2 | C4 | C3 | 162.1° | 124.8° |
| S1 | N2 | C4 | H1 | 78.6° | 115.5° |
| S1 | N2 | C4 | H2 | 42.8° | 4.8° |
| S1 | N2 | C5 | H3 | 44.7° | 5.0° |
| S1 | N2 | C5 | H4 | 76.1° | 115.5° |
| N2 | S1 | C7 | H7 | 62.2° | 60.0° |
| N2 | S1 | C7 | H8 | 57.8° | 180.0° |
| N2 | S1 | C7 | H9 | 177.9° | 60.0° |
| C7 | S1 | N2 | C5 | 63.2° | 90.0° |
| C7 | S1 | N2 | C4 | 62.6° | 90.3° |
| S1 | C7 | H7 | H8 | 120.0° | 120.0° |
| S1 | C7 | H7 | H9 | 120.0° | 120.0° |
| S1 | C7 | H8 | H9 | 120.0° | 120.0° |
| N2 | C5 | C6 | H3 | 119.6° | 119.9° |
| N2 | C5 | C6 | H4 | 119.6° | 119.8° |
| N2 | C5 | C6 | N1 | 51.7° | 49.3° |
| C5 | N2 | C4 | C3 | 70.9° | 54.9° |
| C5 | N2 | C4 | H1 | 48.4° | 64.8° |
| C5 | N2 | C4 | H2 | 169.8° | 174.8° |
| N2 | C5 | H3 | H4 | 121.1° | 120.6° |
| N2 | C5 | C6 | H5 | 68.3° | 70.4° |
| N2 | C5 | C6 | H6 | 171.7° | 169.1° |
| C4 | N2 | C5 | C6 | 68.1° | 54.9° |
| N2 | C4 | C3 | H1 | 119.3° | 119.7° |
| N2 | C4 | C3 | H2 | 119.3° | 120.0° |
| N2 | C4 | C3 | N1 | 57.9° | 49.4° |
| N2 | C4 | H1 | H2 | 122.1° | 120.4° |
| C4 | N2 | C5 | H3 | 172.3° | 174.7° |
| C4 | N2 | C5 | H4 | 51.5° | 64.8° |
| N2 | C4 | C3 | H13 | 177.8° | 169.2° |
| N2 | C4 | C3 | H14 | 62.0° | 70.3° |
| C5 | C6 | N1 | H5 | 120.0° | 119.7° |
| C5 | C6 | N1 | H6 | 120.0° | 119.7° |
| C5 | C6 | N1 | C3 | 46.9° | 55.4° |
| C5 | C6 | N1 | C2 | 134.7° | 124.8° |
| C6 | C5 | H3 | H4 | 121.1° | 120.3° |
| C5 | C6 | H5 | H6 | 120.0° | 120.3° |
| C6 | N1 | C3 | C4 | 50.3° | 55.4° |
| C6 | N1 | C3 | C2 | 178.4° | 179.8° |
| C6 | N1 | C2 | O3 | 175.1° | 5.5° |
| C6 | N1 | C2 | C1 | 3.1° | 174.4° |
| N1 | C6 | C5 | H3 | 171.3° | 169.2° |
| N1 | C6 | C5 | H4 | 67.9° | 70.5° |
| N1 | C6 | H5 | H6 | 120.0° | 120.5° |
| C6 | N1 | C3 | H13 | 170.1° | 175.2° |
| C6 | N1 | C3 | H14 | 69.6° | 64.3° |
| C4 | C3 | N1 | H13 | 119.9° | 119.8° |
| C4 | C3 | N1 | H14 | 119.9° | 119.7° |
| C4 | C3 | N1 | C2 | 131.3° | 124.8° |
| C3 | C4 | H1 | H2 | 122.0° | 120.4° |
| C4 | C3 | H13 | H14 | 120.4° | 120.4° |
| C3 | N1 | C2 | O3 | 3.3° | 174.7° |
| C3 | N1 | C2 | C1 | 178.5° | 5.4° |
| N1 | C3 | C4 | H1 | 61.4° | 70.4° |
| N1 | C3 | C4 | H2 | 177.2° | 169.3° |
| C3 | N1 | C6 | H5 | 73.1° | 64.3° |
| C3 | N1 | C6 | H6 | 166.9° | 175.1° |
| N1 | C3 | H13 | H14 | 120.4° | 120.4° |
| N1 | C2 | O3 | C1 | 178.3° | 179.9° |
| C2 | N1 | C6 | H5 | 105.3° | 115.5° |
| C2 | N1 | C6 | H6 | 14.7° | 5.1° |
| N1 | C2 | C1 | H10 | 178.3° | 5.0° |
| N1 | C2 | C1 | H11 | 58.3° | 125.0° |
| N1 | C2 | C1 | H12 | 61.7° | 115.0° |
| C2 | N1 | C3 | H13 | 11.5° | 5.0° |
| C2 | N1 | C3 | H14 | 108.8° | 115.5° |
| O3 | C2 | C1 | H10 | 0.0° | 175.1° |
| O3 | C2 | C1 | H11 | 120.0° | 55.1° |
| O3 | C2 | C1 | H12 | 120.0° | 64.9° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C3 | H13 | 58.5° | 49.4° |
| H1 | C4 | C3 | H14 | 178.7° | 169.9° |
| H2 | C4 | C3 | H13 | 62.9° | 70.9° |
| H2 | C4 | C3 | H14 | 57.3° | 49.6° |
| H3 | C5 | C6 | H5 | 51.4° | 49.4° |
| H3 | C5 | C6 | H6 | 68.7° | 71.1° |
| H4 | C5 | C6 | H5 | 172.1° | 169.7° |
| H4 | C5 | C6 | H6 | 52.1° | 49.2° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.1° |
