A1D9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | doub | 1.34Å | 1.53Å | |
| C11 | O6 | sing | 1.35Å | 1.33Å | |
| C11 | O5 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | O6 | sing | 1.45Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C4 | C7 | sing | 1.54Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C5 | S2 | sing | 1.83Å | 1.79Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C6 | S2 | sing | 1.83Å | 1.76Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | O4 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.48Å | 1.53Å | |
| O2 | S2 | doub | 1.42Å | 1.43Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 111.2° | 120.0° |
| C10 | C11 | O6 | 112.1° | 120.0° |
| C10 | C11 | O5 | 125.7° | 120.0° |
| C11 | C10 | H1 | 124.4° | 120.0° |
| C10 | C9 | C8 | 115.2° | 120.0° |
| C9 | C10 | H1 | 124.4° | 120.0° |
| C10 | C9 | H18 | 122.4° | 120.0° |
| O6 | C11 | O5 | 122.2° | 120.0° |
| C11 | O6 | C12 | 116.4° | 117.0° |
| C13 | C12 | O6 | 112.2° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.4° |
| C12 | C13 | C15 | 113.7° | 109.5° |
| C13 | C12 | H3 | 108.8° | 109.5° |
| C13 | C12 | H2 | 108.8° | 109.5° |
| C12 | C13 | H4 | 107.6° | 109.5° |
| O6 | C12 | H3 | 108.8° | 109.4° |
| O6 | C12 | H2 | 108.8° | 109.5° |
| C14 | C13 | C15 | 110.6° | 109.5° |
| C14 | C13 | H4 | 107.3° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.4° | 109.4° |
| C13 | C14 | H7 | 109.4° | 109.5° |
| C15 | C13 | H4 | 107.3° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C7 | C4 | N2 | 113.2° | 109.7° |
| C7 | C4 | C5 | 105.5° | 108.7° |
| C4 | C7 | C6 | 107.5° | 106.7° |
| C7 | C4 | H11 | 107.8° | 109.7° |
| C4 | C7 | H16 | 110.0° | 110.0° |
| C4 | C7 | H17 | 110.0° | 110.0° |
| N2 | C4 | C5 | 113.5° | 109.6° |
| C4 | N2 | C8 | 124.9° | 120.0° |
| N2 | C4 | H11 | 108.7° | 109.6° |
| C4 | N2 | H19 | 117.5° | 120.0° |
| C4 | C5 | S2 | 105.6° | 105.1° |
| C5 | C4 | H11 | 107.8° | 109.5° |
| C4 | C5 | H12 | 110.4° | 110.3° |
| C4 | C5 | H13 | 110.4° | 110.3° |
| C5 | S2 | C6 | 97.3° | 97.0° |
| C5 | S2 | O2 | 109.9° | 109.3° |
| C5 | S2 | O3 | 110.4° | 109.4° |
| S2 | C5 | H12 | 110.4° | 110.4° |
| S2 | C5 | H13 | 110.4° | 110.3° |
| C7 | C6 | S2 | 105.8° | 102.6° |
| C7 | C6 | H15 | 110.4° | 110.8° |
| C7 | C6 | H14 | 110.4° | 110.8° |
| C6 | C7 | H16 | 109.9° | 110.0° |
| C6 | C7 | H17 | 109.9° | 110.0° |
| C6 | S2 | O2 | 110.6° | 109.3° |
| C6 | S2 | O3 | 109.7° | 109.4° |
| S2 | C6 | H15 | 110.4° | 110.8° |
| S2 | C6 | H14 | 110.4° | 110.8° |
| N2 | C8 | O4 | 123.8° | 120.1° |
| N2 | C8 | C9 | 118.4° | 120.0° |
| C8 | N2 | H19 | 117.5° | 120.1° |
| O4 | C8 | C9 | 117.8° | 120.0° |
| C8 | C9 | H18 | 122.4° | 120.0° |
| O2 | S2 | O3 | 117.2° | 120.0° |
| H3 | C12 | H2 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H8 | 109.5° | 109.5° |
| H10 | C15 | H8 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 110.4° |
| H15 | C6 | H14 | 109.5° | 110.9° |
| H16 | C7 | H17 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C10 | C11 | O6 | O5 | 178.3° | 180.0° |
| C10 | C11 | O6 | C12 | 72.0° | 180.0° |
| C11 | C10 | C9 | C8 | 172.3° | 180.0° |
| C11 | C10 | C9 | H18 | 7.7° | 0.0° |
| C9 | C10 | C11 | O6 | 139.7° | 180.0° |
| C9 | C10 | C11 | O5 | 38.5° | 0.0° |
| C10 | C9 | C8 | N2 | 31.6° | 180.0° |
| C10 | C9 | C8 | O4 | 148.5° | 0.0° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C11 | O6 | C12 | C13 | 68.9° | 180.0° |
| O6 | C11 | C10 | H1 | 40.3° | 0.3° |
| C11 | O6 | C12 | H3 | 170.7° | 60.0° |
| C11 | O6 | C12 | H2 | 51.5° | 60.0° |
| O5 | C11 | O6 | C12 | 109.7° | 0.0° |
| O5 | C11 | C10 | H1 | 141.5° | 179.7° |
| C13 | C12 | O6 | H3 | 120.4° | 120.0° |
| C13 | C12 | O6 | H2 | 120.4° | 120.0° |
| C12 | C13 | C14 | C15 | 126.5° | 120.0° |
| C12 | C13 | C14 | H4 | 116.8° | 120.0° |
| C12 | C13 | C15 | H4 | 118.8° | 120.0° |
| C13 | C12 | H3 | H2 | 118.8° | 120.0° |
| C12 | C13 | C14 | H5 | 180.0° | 60.0° |
| C12 | C13 | C14 | H6 | 60.0° | 180.0° |
| C12 | C13 | C14 | H7 | 60.0° | 60.0° |
| C12 | C13 | C15 | H9 | 180.0° | 60.0° |
| C12 | C13 | C15 | H10 | 60.0° | 180.0° |
| C12 | C13 | C15 | H8 | 60.0° | 60.0° |
| O6 | C12 | C13 | C14 | 171.5° | 65.0° |
| O6 | C12 | C13 | C15 | 46.8° | 175.0° |
| O6 | C12 | H3 | H2 | 118.7° | 120.0° |
| O6 | C12 | C13 | H4 | 71.9° | 55.0° |
| C14 | C13 | C15 | H4 | 116.8° | 120.0° |
| C14 | C13 | C12 | H3 | 51.1° | 175.0° |
| C14 | C13 | C12 | H2 | 68.1° | 55.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 119.9° | 120.0° |
| C14 | C13 | C15 | H9 | 55.6° | 180.0° |
| C14 | C13 | C15 | H10 | 64.4° | 60.0° |
| C14 | C13 | C15 | H8 | 175.6° | 60.0° |
| C15 | C13 | C12 | H3 | 73.6° | 55.0° |
| C15 | C13 | C12 | H2 | 167.2° | 64.9° |
| C15 | C13 | C14 | H5 | 53.5° | 60.0° |
| C15 | C13 | C14 | H6 | 173.6° | 60.0° |
| C15 | C13 | C14 | H7 | 66.5° | 180.0° |
| C13 | C15 | H9 | H10 | 120.0° | 120.0° |
| C13 | C15 | H9 | H8 | 120.0° | 120.0° |
| C13 | C15 | H10 | H8 | 120.0° | 120.0° |
| C7 | C4 | N2 | C5 | 120.3° | 119.3° |
| C7 | C4 | N2 | H11 | 119.7° | 120.5° |
| C7 | C4 | C5 | H11 | 114.9° | 119.8° |
| C7 | C4 | C5 | S2 | 35.0° | 27.9° |
| C4 | C7 | C6 | H16 | 119.7° | 119.3° |
| C4 | C7 | C6 | H17 | 119.7° | 119.3° |
| C4 | C7 | C6 | S2 | 35.1° | 42.4° |
| C7 | C4 | N2 | C8 | 51.5° | 155.0° |
| C7 | C4 | C5 | H12 | 154.4° | 146.8° |
| C7 | C4 | C5 | H13 | 84.5° | 91.0° |
| C4 | C7 | C6 | H15 | 154.5° | 160.7° |
| C4 | C7 | C6 | H14 | 84.3° | 75.8° |
| C4 | C7 | H16 | H17 | 120.9° | 121.4° |
| C7 | C4 | N2 | H19 | 128.5° | 24.9° |
| N2 | C4 | C5 | H11 | 120.5° | 120.4° |
| N2 | C4 | C5 | S2 | 159.5° | 147.8° |
| N2 | C4 | C7 | C6 | 170.6° | 167.0° |
| C4 | N2 | C8 | H19 | 180.0° | 179.9° |
| C4 | N2 | C8 | O4 | 10.3° | 0.0° |
| C4 | N2 | C8 | C9 | 169.5° | 180.0° |
| N2 | C4 | C5 | H12 | 81.1° | 93.3° |
| N2 | C4 | C5 | H13 | 40.1° | 28.9° |
| N2 | C4 | C7 | H16 | 50.9° | 47.7° |
| N2 | C4 | C7 | H17 | 69.8° | 73.7° |
| C4 | C5 | S2 | H12 | 119.4° | 118.9° |
| C4 | C5 | S2 | H13 | 119.4° | 118.8° |
| C5 | C4 | C7 | C6 | 45.8° | 47.2° |
| C4 | C5 | S2 | C6 | 13.4° | 2.1° |
| C5 | C4 | N2 | C8 | 68.7° | 85.7° |
| C4 | C5 | S2 | O2 | 128.5° | 115.5° |
| C4 | C5 | S2 | O3 | 100.7° | 111.3° |
| C4 | C5 | H12 | H13 | 121.8° | 122.1° |
| C5 | C4 | C7 | H16 | 73.9° | 72.2° |
| C5 | C4 | C7 | H17 | 165.5° | 166.5° |
| C5 | C4 | N2 | H19 | 111.3° | 94.4° |
| C5 | S2 | C6 | C7 | 12.5° | 23.2° |
| C5 | S2 | C6 | O2 | 114.5° | 113.4° |
| C5 | S2 | C6 | O3 | 114.7° | 113.4° |
| C5 | S2 | O2 | O3 | 127.0° | 127.5° |
| S2 | C5 | C4 | H11 | 80.0° | 91.9° |
| S2 | C5 | H12 | H13 | 121.8° | 122.2° |
| C5 | S2 | C6 | H15 | 131.9° | 141.5° |
| C5 | S2 | C6 | H14 | 107.0° | 95.1° |
| C7 | C6 | S2 | H15 | 119.4° | 118.3° |
| C7 | C6 | S2 | H14 | 119.4° | 118.2° |
| C7 | C6 | S2 | O2 | 102.0° | 90.2° |
| C7 | C6 | S2 | O3 | 127.2° | 136.6° |
| C6 | C7 | C4 | H11 | 69.2° | 72.6° |
| C7 | C6 | H15 | H14 | 121.7° | 123.4° |
| C6 | C7 | H16 | H17 | 120.9° | 121.4° |
| C6 | S2 | O2 | O3 | 126.8° | 127.4° |
| C6 | S2 | C5 | H12 | 132.8° | 121.1° |
| C6 | S2 | C5 | H13 | 106.0° | 116.7° |
| S2 | C6 | H15 | H14 | 121.7° | 123.4° |
| S2 | C6 | C7 | H16 | 84.6° | 76.9° |
| S2 | C6 | C7 | H17 | 154.9° | 161.7° |
| N2 | C8 | O4 | C9 | 179.8° | 180.0° |
| C8 | N2 | C4 | H11 | 171.2° | 34.6° |
| N2 | C8 | C9 | H18 | 148.3° | 0.0° |
| O4 | C8 | C9 | H18 | 31.5° | 180.0° |
| O4 | C8 | N2 | H19 | 169.7° | 179.9° |
| C8 | C9 | C10 | H1 | 7.7° | 0.3° |
| C9 | C8 | N2 | H19 | 10.5° | 0.0° |
| O2 | S2 | C5 | H12 | 112.1° | 125.6° |
| O2 | S2 | C5 | H13 | 9.1° | 3.3° |
| O2 | S2 | C6 | H15 | 17.4° | 28.1° |
| O2 | S2 | C6 | H14 | 138.6° | 151.6° |
| O3 | S2 | C5 | H12 | 18.6° | 7.6° |
| O3 | S2 | C5 | H13 | 139.8° | 129.9° |
| O3 | S2 | C6 | H15 | 113.4° | 105.1° |
| O3 | S2 | C6 | H14 | 7.8° | 18.4° |
| H1 | C10 | C9 | H18 | 172.3° | 179.7° |
| H3 | C12 | C13 | H4 | 167.7° | 65.0° |
| H2 | C12 | C13 | H4 | 48.5° | 175.0° |
| H4 | C13 | C14 | H5 | 63.2° | NaN° |
| H4 | C13 | C14 | H6 | 56.8° | 60.0° |
| H4 | C13 | C14 | H7 | 176.8° | 59.9° |
| H4 | C13 | C15 | H9 | 61.2° | 60.0° |
| H4 | C13 | C15 | H10 | 178.8° | 60.0° |
| H4 | C13 | C15 | H8 | 58.8° | 180.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.1° |
| H9 | C15 | H10 | H8 | 120.0° | 120.0° |
| H11 | C4 | C5 | H12 | 39.4° | 27.1° |
| H11 | C4 | C5 | H13 | 160.6° | 149.2° |
| H11 | C4 | C7 | H16 | 171.1° | 168.1° |
| H11 | C4 | C7 | H17 | 50.5° | 46.7° |
| H11 | C4 | N2 | H19 | 8.8° | 145.4° |
| H15 | C6 | C7 | H16 | 34.8° | 41.4° |
| H15 | C6 | C7 | H17 | 85.7° | 80.0° |
| H14 | C6 | C7 | H16 | 156.0° | 164.9° |
| H14 | C6 | C7 | H17 | 35.4° | 43.5° |
