A1D9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C10 | S2 | sing | 1.83Å | 1.76Å | |
| C11 | C8 | sing | 1.54Å | 1.54Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | C4 | sing | 1.48Å | 1.52Å | |
| C12 | O2 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | doub | 1.34Å | 1.53Å | |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | O4 | sing | 1.35Å | 1.33Å | |
| C6 | O3 | doub | 1.21Å | 1.20Å | |
| C7 | O4 | sing | 1.45Å | 1.44Å | |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C9 | S2 | sing | 1.83Å | 1.79Å | |
| O5 | S2 | doub | 1.42Å | 1.43Å | |
| O6 | S2 | doub | 1.42Å | 1.43Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | S2 | 106.2° | 105.0° |
| C10 | C11 | C8 | 108.7° | 108.7° |
| C11 | C10 | H2 | 110.3° | 110.3° |
| C11 | C10 | H1 | 110.3° | 110.3° |
| C10 | C11 | H4 | 109.6° | 109.6° |
| C10 | C11 | H3 | 109.7° | 109.6° |
| C10 | S2 | C9 | 97.4° | 97.0° |
| C10 | S2 | O5 | 110.4° | 109.4° |
| C10 | S2 | O6 | 109.7° | 109.3° |
| S2 | C10 | H2 | 110.3° | 110.3° |
| S2 | C10 | H1 | 110.3° | 110.3° |
| C11 | C8 | N2 | 113.2° | 110.0° |
| C11 | C8 | C9 | 105.5° | 106.6° |
| C11 | C8 | H10 | 107.8° | 110.0° |
| C8 | C11 | H4 | 109.7° | 109.7° |
| C8 | C11 | H3 | 109.7° | 109.7° |
| N2 | C12 | C4 | 116.9° | 120.0° |
| N2 | C12 | O2 | 124.3° | 120.0° |
| C12 | N2 | C8 | 125.0° | 120.0° |
| C12 | N2 | H13 | 117.5° | 120.0° |
| C4 | C12 | O2 | 118.8° | 120.0° |
| C12 | C4 | C5 | 113.9° | 120.0° |
| C12 | C4 | H5 | 123.1° | 120.0° |
| C4 | C5 | C6 | 117.2° | 120.0° |
| C5 | C4 | H5 | 123.1° | 120.0° |
| C4 | C5 | H6 | 121.4° | 120.0° |
| C5 | C6 | O4 | 113.1° | 120.0° |
| C5 | C6 | O3 | 124.9° | 120.0° |
| C6 | C5 | H6 | 121.4° | 120.0° |
| O4 | C6 | O3 | 122.0° | 120.0° |
| C6 | O4 | C7 | 116.4° | 117.0° |
| O4 | C7 | H7 | 109.5° | 109.4° |
| O4 | C7 | H8 | 109.5° | 109.5° |
| O4 | C7 | H9 | 109.5° | 109.5° |
| N2 | C8 | C9 | 113.3° | 110.1° |
| N2 | C8 | H10 | 108.9° | 110.0° |
| C8 | N2 | H13 | 117.5° | 119.9° |
| C8 | C9 | S2 | 105.0° | 102.6° |
| C9 | C8 | H10 | 107.9° | 110.0° |
| C8 | C9 | H11 | 110.6° | 110.8° |
| C8 | C9 | H12 | 110.6° | 110.8° |
| C9 | S2 | O5 | 109.9° | 109.4° |
| C9 | S2 | O6 | 110.2° | 109.4° |
| S2 | C9 | H11 | 110.6° | 110.8° |
| S2 | C9 | H12 | 110.6° | 110.8° |
| O5 | S2 | O6 | 117.4° | 119.9° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 110.8° |
| H2 | C10 | H1 | 109.5° | 110.4° |
| H4 | C11 | H3 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | S2 | H2 | 119.5° | 118.9° |
| C11 | C10 | S2 | H1 | 119.5° | 118.9° |
| C10 | C11 | C8 | H4 | 119.9° | 119.8° |
| C10 | C11 | C8 | H3 | 119.9° | 119.8° |
| C10 | C11 | C8 | N2 | 168.4° | 166.5° |
| C10 | C11 | C8 | C9 | 43.9° | 47.2° |
| C11 | C10 | S2 | C9 | 5.6° | 2.1° |
| C11 | C10 | S2 | O5 | 108.9° | 111.3° |
| C11 | C10 | S2 | O6 | 120.2° | 115.5° |
| C10 | C11 | C8 | H10 | 71.2° | 72.1° |
| C11 | C10 | H2 | H1 | 121.5° | 122.2° |
| C10 | C11 | H4 | H3 | 120.3° | 120.3° |
| S2 | C10 | C11 | C8 | 29.2° | 27.9° |
| C10 | S2 | C9 | C8 | 19.1° | 23.2° |
| C10 | S2 | C9 | O5 | 114.9° | 113.4° |
| C10 | S2 | C9 | O6 | 114.2° | 113.4° |
| C10 | S2 | O5 | O6 | 126.7° | 127.4° |
| C10 | S2 | C9 | H11 | 138.4° | 141.5° |
| C10 | S2 | C9 | H12 | 100.2° | 95.1° |
| S2 | C10 | H2 | H1 | 121.5° | 122.2° |
| S2 | C10 | C11 | H4 | 149.1° | 92.0° |
| S2 | C10 | C11 | H3 | 90.7° | 147.8° |
| C11 | C8 | N2 | C12 | 51.4° | 87.8° |
| C11 | C8 | N2 | C9 | 120.0° | 117.2° |
| C11 | C8 | N2 | H10 | 119.9° | 121.4° |
| C11 | C8 | C9 | H10 | 115.0° | 119.3° |
| C11 | C8 | C9 | S2 | 37.7° | 42.4° |
| C11 | C8 | C9 | H11 | 156.9° | 160.7° |
| C11 | C8 | C9 | H12 | 81.6° | 75.9° |
| C8 | C11 | C10 | H2 | 148.7° | 146.8° |
| C8 | C11 | C10 | H1 | 90.2° | 91.0° |
| C8 | C11 | H4 | H3 | 120.4° | 120.4° |
| C11 | C8 | N2 | H13 | 128.6° | 92.3° |
| N2 | C12 | C4 | O2 | 179.7° | 179.9° |
| N2 | C12 | C4 | C5 | 26.1° | 180.0° |
| C12 | N2 | C8 | H13 | 180.0° | 179.9° |
| C12 | N2 | C8 | C9 | 68.7° | 154.9° |
| N2 | C12 | C4 | H5 | 153.9° | 0.3° |
| C12 | N2 | C8 | H10 | 171.2° | 33.6° |
| C12 | C4 | C5 | H5 | 180.0° | 179.8° |
| C12 | C4 | C5 | C6 | 176.0° | 179.7° |
| C4 | C12 | N2 | C8 | 168.5° | 180.0° |
| C12 | C4 | C5 | H6 | 4.0° | 0.3° |
| C4 | C12 | N2 | H13 | 11.5° | 0.1° |
| O2 | C12 | C4 | C5 | 154.2° | 0.0° |
| O2 | C12 | N2 | C8 | 11.2° | 0.1° |
| O2 | C12 | C4 | H5 | 25.8° | 179.8° |
| O2 | C12 | N2 | H13 | 168.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | O4 | 32.9° | 180.0° |
| C4 | C5 | C6 | O3 | 147.4° | 0.0° |
| C5 | C6 | O4 | O3 | 179.8° | 180.0° |
| C5 | C6 | O4 | C7 | 84.5° | 180.0° |
| C6 | C5 | C4 | H5 | 4.0° | 0.0° |
| O4 | C6 | C5 | H6 | 147.1° | 0.0° |
| C6 | O4 | C7 | H7 | 180.0° | 60.0° |
| C6 | O4 | C7 | H8 | 60.0° | 59.9° |
| C6 | O4 | C7 | H9 | 60.0° | 180.0° |
| O3 | C6 | O4 | C7 | 95.3° | 0.0° |
| O3 | C6 | C5 | H6 | 32.6° | 180.0° |
| O4 | C7 | H7 | H8 | 120.0° | 119.9° |
| O4 | C7 | H7 | H9 | 120.0° | 120.0° |
| O4 | C7 | H8 | H9 | 120.0° | 120.0° |
| N2 | C8 | C9 | H10 | 120.6° | 121.4° |
| N2 | C8 | C9 | S2 | 162.0° | 161.7° |
| N2 | C8 | C9 | H11 | 78.7° | 80.0° |
| N2 | C8 | C9 | H12 | 42.7° | 43.4° |
| N2 | C8 | C11 | H4 | 71.8° | 46.7° |
| N2 | C8 | C11 | H3 | 48.5° | 73.7° |
| C8 | C9 | S2 | H11 | 119.3° | 118.3° |
| C8 | C9 | S2 | H12 | 119.3° | 118.3° |
| C8 | C9 | S2 | O5 | 134.0° | 136.6° |
| C8 | C9 | S2 | O6 | 95.1° | 90.2° |
| C8 | C9 | H11 | H12 | 122.1° | 123.4° |
| C9 | C8 | C11 | H4 | 163.8° | 72.6° |
| C9 | C8 | C11 | H3 | 76.0° | 167.0° |
| C9 | C8 | N2 | H13 | 111.3° | 24.9° |
| C9 | S2 | O5 | O6 | 127.0° | 127.5° |
| S2 | C9 | C8 | H10 | 77.4° | 76.9° |
| S2 | C9 | H11 | H12 | 122.1° | 123.4° |
| C9 | S2 | C10 | H2 | 125.1° | 121.0° |
| C9 | S2 | C10 | H1 | 113.9° | 116.7° |
| O5 | S2 | C9 | H11 | 106.7° | 105.1° |
| O5 | S2 | C9 | H12 | 14.7° | 18.3° |
| O5 | S2 | C10 | H2 | 10.6° | 7.6° |
| O5 | S2 | C10 | H1 | 131.6° | 129.8° |
| O6 | S2 | C9 | H11 | 24.2° | 28.1° |
| O6 | S2 | C9 | H12 | 145.6° | 151.5° |
| O6 | S2 | C10 | H2 | 120.3° | 125.6° |
| O6 | S2 | C10 | H1 | 0.7° | 3.3° |
| H5 | C4 | C5 | H6 | 176.0° | 179.9° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | C9 | H11 | 41.9° | 41.4° |
| H10 | C8 | C9 | H12 | 163.3° | 164.8° |
| H10 | C8 | C11 | H4 | 48.7° | 168.0° |
| H10 | C8 | C11 | H3 | 168.9° | 47.7° |
| H10 | C8 | N2 | H13 | 8.8° | 146.3° |
| H2 | C10 | C11 | H4 | 91.4° | 26.9° |
| H2 | C10 | C11 | H3 | 28.8° | 93.4° |
| H1 | C10 | C11 | H4 | 29.6° | 149.1° |
| H1 | C10 | C11 | H3 | 149.8° | 28.9° |
