A1AYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C3 | sing | 1.35Å | 1.33Å | |
| C3 | S1 | doub | 1.71Å | 1.68Å | |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | C9 | sing | 1.50Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C4 | C10 | sing | 1.46Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 114.6° | 109.5° |
| O1 | C1 | H2 | 108.1° | 109.5° |
| O1 | C1 | H3 | 108.1° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | N1 | 112.4° | 109.5° |
| C2 | C1 | H2 | 108.2° | 109.5° |
| C2 | C1 | H3 | 108.2° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.4° |
| C2 | N1 | C3 | 123.6° | 120.0° |
| N1 | C2 | H4 | 108.7° | 109.5° |
| N1 | C2 | H5 | 108.8° | 109.5° |
| C2 | N1 | H6 | 118.2° | 120.0° |
| N1 | C3 | S1 | 121.0° | 120.0° |
| N1 | C3 | N2 | 117.3° | 120.0° |
| C3 | N1 | H6 | 118.2° | 120.0° |
| S1 | C3 | N2 | 121.7° | 120.0° |
| C3 | N2 | C4 | 126.5° | 120.0° |
| C3 | N2 | H7 | 116.7° | 119.9° |
| N2 | C4 | C5 | 112.8° | 108.9° |
| N2 | C4 | C10 | 110.0° | 108.9° |
| N2 | C4 | H8 | 106.9° | 108.8° |
| C4 | N2 | H7 | 116.8° | 120.0° |
| C4 | C5 | C6 | 114.4° | 108.5° |
| C5 | C4 | C10 | 114.2° | 112.4° |
| C5 | C4 | H8 | 106.1° | 108.9° |
| C4 | C5 | H9 | 108.2° | 109.7° |
| C4 | C5 | H10 | 108.2° | 109.6° |
| C5 | C6 | C7 | 116.0° | 112.4° |
| C6 | C5 | H9 | 108.3° | 109.6° |
| C6 | C5 | H10 | 108.2° | 109.6° |
| C5 | C6 | H11 | 107.8° | 108.9° |
| C5 | C6 | H12 | 107.8° | 108.9° |
| C6 | C7 | C8 | 115.7° | 112.8° |
| C7 | C6 | H11 | 107.8° | 108.8° |
| C7 | C6 | H12 | 107.8° | 108.9° |
| C6 | C7 | H13 | 107.9° | 108.8° |
| C6 | C7 | H14 | 107.9° | 108.8° |
| C7 | C8 | C9 | 113.8° | 112.4° |
| C8 | C7 | H13 | 107.9° | 108.9° |
| C8 | C7 | H14 | 107.9° | 108.8° |
| C7 | C8 | H16 | 108.4° | 108.8° |
| C7 | C8 | H15 | 108.4° | 108.9° |
| C8 | C9 | C10 | 114.5° | 108.5° |
| C9 | C8 | H16 | 108.4° | 108.9° |
| C9 | C8 | H15 | 108.4° | 109.0° |
| C8 | C9 | H18 | 108.2° | 109.7° |
| C8 | C9 | H17 | 108.2° | 109.6° |
| C9 | C10 | C4 | 113.6° | 112.3° |
| C9 | C10 | H20 | 108.4° | 108.9° |
| C9 | C10 | H19 | 108.4° | 108.9° |
| C10 | C9 | H18 | 108.2° | 109.8° |
| C10 | C9 | H17 | 108.2° | 109.5° |
| C4 | C10 | H20 | 108.4° | 108.9° |
| C4 | C10 | H19 | 108.4° | 108.9° |
| C10 | C4 | H8 | 106.2° | 108.9° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H20 | C10 | H19 | 109.5° | 108.9° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.8° |
| H11 | C6 | H12 | 109.5° | 108.8° |
| H13 | C7 | H14 | 109.5° | 108.7° |
| H16 | C8 | H15 | 109.5° | 108.8° |
| H18 | C9 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 120.7° | 120.0° |
| O1 | C1 | C2 | H3 | 120.8° | 119.9° |
| O1 | C1 | C2 | N1 | 73.5° | 65.0° |
| O1 | C1 | H2 | H3 | 117.6° | 120.0° |
| O1 | C1 | C2 | H4 | 46.9° | 175.0° |
| O1 | C1 | C2 | H5 | 166.1° | 55.0° |
| C1 | C2 | N1 | H4 | 120.4° | 120.0° |
| C1 | C2 | N1 | H5 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 102.1° | 180.0° |
| C2 | C1 | H2 | H3 | 117.7° | 120.0° |
| C1 | C2 | H4 | H5 | 118.7° | 119.9° |
| C1 | C2 | N1 | H6 | 77.9° | 0.0° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C3 | H6 | 180.0° | 180.0° |
| C2 | N1 | C3 | S1 | 0.2° | 0.0° |
| C2 | N1 | C3 | N2 | 176.9° | 180.0° |
| N1 | C2 | C1 | H2 | 165.8° | 175.0° |
| N1 | C2 | C1 | H3 | 47.3° | 55.0° |
| N1 | C2 | H4 | H5 | 118.7° | 120.0° |
| N1 | C3 | S1 | N2 | 176.9° | 180.0° |
| N1 | C3 | N2 | C4 | 5.4° | 180.0° |
| C3 | N1 | C2 | H4 | 18.3° | 60.0° |
| C3 | N1 | C2 | H5 | 137.4° | 60.0° |
| N1 | C3 | N2 | H7 | 174.6° | 0.1° |
| S1 | C3 | N2 | C4 | 171.7° | 0.1° |
| S1 | C3 | N1 | H6 | 179.8° | 180.0° |
| S1 | C3 | N2 | H7 | 8.3° | 180.0° |
| C3 | N2 | C4 | H7 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 67.1° | 155.0° |
| C3 | N2 | C4 | C10 | 164.1° | 82.2° |
| C3 | N2 | C4 | H8 | 49.2° | 36.4° |
| N2 | C3 | N1 | H6 | 3.1° | 0.1° |
| N2 | C4 | C5 | C10 | 126.6° | 120.7° |
| N2 | C4 | C5 | H8 | 116.8° | 118.5° |
| N2 | C4 | C5 | C6 | 66.1° | 159.3° |
| N2 | C4 | C10 | C9 | 152.5° | 177.3° |
| N2 | C4 | C10 | H8 | 115.4° | 118.5° |
| N2 | C4 | C10 | H20 | 31.9° | 56.6° |
| N2 | C4 | C10 | H19 | 86.8° | 62.0° |
| N2 | C4 | C5 | H9 | 54.6° | 81.0° |
| N2 | C4 | C5 | H10 | 173.1° | 39.6° |
| C4 | C5 | C6 | H9 | 120.7° | 119.7° |
| C4 | C5 | C6 | H10 | 120.7° | 119.7° |
| C4 | C5 | C6 | C7 | 48.1° | 94.2° |
| C5 | C4 | C10 | C9 | 24.5° | 62.0° |
| C5 | C4 | C10 | H8 | 116.6° | 120.8° |
| C5 | C4 | C10 | H20 | 96.1° | 177.3° |
| C5 | C4 | C10 | H19 | 145.2° | 58.7° |
| C4 | C5 | H9 | H10 | 117.8° | 120.5° |
| C4 | C5 | C6 | H11 | 72.9° | 145.1° |
| C4 | C5 | C6 | H12 | 169.1° | 26.6° |
| C5 | C4 | N2 | H7 | 112.9° | 25.0° |
| C5 | C6 | C7 | H11 | 121.0° | 120.7° |
| C5 | C6 | C7 | H12 | 120.9° | 120.8° |
| C5 | C6 | C7 | C8 | 42.3° | 41.8° |
| C6 | C5 | C4 | C10 | 60.4° | 80.0° |
| C6 | C5 | C4 | H8 | 177.1° | 40.8° |
| C6 | C5 | H9 | H10 | 117.8° | 120.5° |
| C5 | C6 | H11 | H12 | 117.0° | 118.6° |
| C5 | C6 | C7 | H13 | 78.6° | 79.2° |
| C5 | C6 | C7 | H14 | 163.2° | 162.6° |
| C6 | C7 | C8 | H13 | 120.9° | 120.9° |
| C6 | C7 | C8 | H14 | 120.9° | 120.8° |
| C6 | C7 | C8 | C9 | 63.6° | 41.6° |
| C7 | C6 | C5 | H9 | 168.8° | 25.5° |
| C7 | C6 | C5 | H10 | 72.6° | 146.1° |
| C7 | C6 | H11 | H12 | 117.0° | 118.5° |
| C6 | C7 | H13 | H14 | 117.2° | 118.3° |
| C6 | C7 | C8 | H16 | 175.7° | 79.1° |
| C6 | C7 | C8 | H15 | 57.0° | 162.5° |
| C7 | C8 | C9 | H16 | 120.6° | 120.7° |
| C7 | C8 | C9 | H15 | 120.6° | 120.8° |
| C7 | C8 | C9 | C10 | 18.2° | 94.2° |
| C8 | C7 | C6 | H11 | 163.3° | 162.5° |
| C8 | C7 | C6 | H12 | 78.7° | 79.0° |
| C8 | C7 | H13 | H14 | 117.2° | 118.4° |
| C7 | C8 | H16 | H15 | 118.0° | 118.5° |
| C7 | C8 | C9 | H18 | 139.0° | 25.6° |
| C7 | C8 | C9 | H17 | 102.5° | 146.2° |
| C8 | C9 | C10 | H18 | 120.7° | 119.8° |
| C8 | C9 | C10 | H17 | 120.7° | 119.6° |
| C8 | C9 | C10 | C4 | 79.7° | 80.2° |
| C8 | C9 | C10 | H20 | 40.9° | 159.2° |
| C8 | C9 | C10 | H19 | 159.7° | 40.6° |
| C9 | C8 | C7 | H13 | 57.3° | 162.6° |
| C9 | C8 | C7 | H14 | 175.5° | 79.1° |
| C9 | C8 | H16 | H15 | 118.0° | 118.6° |
| C8 | C9 | H18 | H17 | 117.7° | 120.5° |
| C9 | C10 | C4 | H20 | 120.6° | 120.7° |
| C9 | C10 | C4 | H19 | 120.6° | 120.7° |
| C9 | C10 | H20 | H19 | 118.1° | 118.6° |
| C9 | C10 | C4 | H8 | 92.1° | 58.7° |
| C10 | C9 | C8 | H16 | 102.4° | 26.5° |
| C10 | C9 | C8 | H15 | 138.9° | 145.0° |
| C10 | C9 | H18 | H17 | 117.7° | 120.4° |
| C4 | C10 | H20 | H19 | 118.1° | 118.6° |
| C10 | C4 | C5 | H9 | 178.8° | 39.7° |
| C10 | C4 | C5 | H10 | 60.3° | 160.3° |
| C4 | C10 | C9 | H18 | 159.6° | 39.7° |
| C4 | C10 | C9 | H17 | 41.0° | 160.2° |
| C10 | C4 | N2 | H7 | 15.9° | 97.9° |
| H2 | C1 | C2 | H4 | 73.8° | 55.0° |
| H2 | C1 | C2 | H5 | 45.3° | 65.0° |
| H2 | C1 | O1 | H1 | 59.2° | 60.0° |
| H3 | C1 | C2 | H4 | 167.7° | 65.1° |
| H3 | C1 | C2 | H5 | 73.2° | 175.0° |
| H3 | C1 | O1 | H1 | 59.2° | 60.0° |
| H20 | C10 | C4 | H8 | 147.3° | 61.9° |
| H20 | C10 | C9 | H18 | 79.8° | 81.0° |
| H20 | C10 | C9 | H17 | 161.7° | 39.5° |
| H19 | C10 | C4 | H8 | 28.5° | 179.5° |
| H19 | C10 | C9 | H18 | 39.0° | 160.4° |
| H19 | C10 | C9 | H17 | 79.6° | 79.1° |
| H4 | C2 | N1 | H6 | 161.7° | 120.0° |
| H5 | C2 | N1 | H6 | 42.6° | 120.0° |
| H8 | C4 | C5 | H9 | 62.2° | 160.5° |
| H8 | C4 | C5 | H10 | 56.4° | 78.9° |
| H8 | C4 | N2 | H7 | 130.8° | 143.5° |
| H9 | C5 | C6 | H11 | 47.9° | 95.2° |
| H9 | C5 | C6 | H12 | 70.2° | 146.3° |
| H10 | C5 | C6 | H11 | 166.4° | 25.4° |
| H10 | C5 | C6 | H12 | 48.3° | 93.1° |
| H11 | C6 | C7 | H13 | 42.4° | 41.6° |
| H11 | C6 | C7 | H14 | 75.8° | 76.7° |
| H12 | C6 | C7 | H13 | 160.4° | 160.0° |
| H12 | C6 | C7 | H14 | 42.3° | 41.8° |
| H13 | C7 | C8 | H16 | 63.4° | 41.8° |
| H13 | C7 | C8 | H15 | 177.9° | 76.6° |
| H14 | C7 | C8 | H16 | 54.8° | 160.1° |
| H14 | C7 | C8 | H15 | 63.9° | 41.7° |
| H16 | C8 | C9 | H18 | 18.3° | 146.3° |
| H16 | C8 | C9 | H17 | 136.9° | 93.1° |
| H15 | C8 | C9 | H18 | 100.4° | 95.2° |
| H15 | C8 | C9 | H17 | 18.2° | 25.4° |
