A1AJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.75Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C1 | sing | 1.53Å | 1.53Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| C4 | H10 | 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 | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | O | 108.3° | 110.5° |
| C | S | O1 | 108.3° | 110.5° |
| C | S | N | 107.2° | 104.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H | 109.5° | 109.5° |
| O | S | O1 | 118.8° | 121.0° |
| O | S | N | 106.9° | 104.3° |
| O1 | S | N | 106.9° | 104.3° |
| S | N | C1 | 124.3° | 120.0° |
| S | N | H3 | 105.7° | 120.0° |
| N | C1 | C2 | 109.7° | 109.5° |
| N | C1 | C5 | 110.0° | 109.5° |
| C1 | N | H3 | 105.6° | 120.0° |
| N | C1 | H4 | 109.2° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.3° |
| C2 | C1 | C5 | 111.0° | 109.2° |
| C2 | C1 | H4 | 108.5° | 109.5° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C1 | C2 | H6 | 109.1° | 109.6° |
| C2 | C3 | N1 | 110.6° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H8 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.5° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C3 | N1 | C4 | 111.1° | 111.2° |
| C3 | N1 | H9 | 109.1° | 111.0° |
| N1 | C3 | H7 | 109.2° | 109.4° |
| N1 | C3 | H8 | 109.2° | 109.4° |
| N1 | C4 | C5 | 110.6° | 109.5° |
| C4 | N1 | H9 | 109.1° | 111.0° |
| N1 | C4 | H10 | 109.2° | 109.4° |
| N1 | C4 | H11 | 109.2° | 109.5° |
| C4 | C5 | C1 | 110.8° | 109.3° |
| C5 | C4 | H10 | 109.2° | 109.4° |
| C5 | C4 | H11 | 109.2° | 109.5° |
| C4 | C5 | H12 | 109.2° | 109.5° |
| C4 | C5 | H13 | 109.1° | 109.5° |
| C1 | C5 | H12 | 109.1° | 109.5° |
| C1 | C5 | H13 | 109.1° | 109.4° |
| C5 | C1 | H4 | 108.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | O | O1 | 123.9° | 131.5° |
| C | S | O | N | 115.2° | 111.8° |
| C | S | O1 | N | 115.2° | 111.8° |
| C | S | N | C1 | 33.0° | 65.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H2 | H | 120.0° | 120.1° |
| C | S | N | H3 | 155.0° | 115.0° |
| O | S | O1 | N | 120.8° | 116.8° |
| O | S | N | C1 | 82.9° | 178.9° |
| O | S | C | H1 | 180.0° | 171.7° |
| O | S | C | H2 | 60.0° | 51.7° |
| O | S | C | H | 60.0° | 68.4° |
| O | S | N | H3 | 39.0° | 1.1° |
| O1 | S | N | C1 | 148.9° | 51.1° |
| O1 | S | C | H1 | 50.0° | 51.6° |
| O1 | S | C | H2 | 70.0° | 171.6° |
| O1 | S | C | H | 170.0° | 68.3° |
| O1 | S | N | H3 | 89.1° | 129.0° |
| S | N | C1 | H3 | 122.0° | 180.0° |
| S | N | C1 | C2 | 163.5° | 95.3° |
| S | N | C1 | C5 | 74.2° | 145.0° |
| N | S | C | H1 | 65.0° | 60.0° |
| N | S | C | H2 | 175.0° | 59.9° |
| N | S | C | H | 55.0° | 180.0° |
| S | N | C1 | H4 | 44.7° | 24.9° |
| N | C1 | C2 | C5 | 121.7° | 119.9° |
| N | C1 | C2 | H4 | 119.2° | 120.1° |
| N | C1 | C2 | C3 | 174.4° | 177.6° |
| N | C1 | C5 | C4 | 174.4° | 177.6° |
| N | C1 | C5 | H4 | 119.3° | 120.1° |
| N | C1 | C5 | H12 | 54.2° | 57.6° |
| N | C1 | C5 | H13 | 65.4° | 62.5° |
| N | C1 | C2 | H5 | 54.2° | 57.7° |
| N | C1 | C2 | H6 | 65.4° | 62.5° |
| C1 | C2 | C3 | H5 | 120.2° | 119.9° |
| C1 | C2 | C3 | H6 | 120.2° | 120.0° |
| C1 | C2 | C3 | N1 | 56.0° | 59.1° |
| C2 | C1 | C5 | C4 | 52.8° | 57.7° |
| C2 | C1 | C5 | H4 | 119.1° | 119.9° |
| C2 | C1 | C5 | H12 | 67.4° | 62.3° |
| C2 | C1 | C5 | H13 | 173.0° | 177.6° |
| C2 | C1 | N | H3 | 74.5° | 84.7° |
| C1 | C2 | C3 | H7 | 176.2° | 60.8° |
| C1 | C2 | C3 | H8 | 64.1° | 179.1° |
| C1 | C2 | H5 | H6 | 119.3° | 120.2° |
| C2 | C3 | N1 | H7 | 120.2° | 120.0° |
| C2 | C3 | N1 | H8 | 120.1° | 120.0° |
| C2 | C3 | N1 | C4 | 60.0° | 61.7° |
| C3 | C2 | C1 | C5 | 52.7° | 57.6° |
| C2 | C3 | N1 | H9 | 60.2° | 62.3° |
| C3 | C2 | C1 | H4 | 66.4° | 62.3° |
| C2 | C3 | H7 | H8 | 119.5° | 120.1° |
| C3 | C2 | H5 | H6 | 119.3° | 120.1° |
| C3 | N1 | C4 | H9 | 120.2° | 124.0° |
| C3 | N1 | C4 | C5 | 60.3° | 61.7° |
| C3 | N1 | C4 | H10 | 179.5° | 178.3° |
| C3 | N1 | C4 | H11 | 59.8° | 58.3° |
| N1 | C3 | H7 | H8 | 119.5° | 119.9° |
| N1 | C3 | C2 | H5 | 64.2° | 60.8° |
| N1 | C3 | C2 | H6 | 176.2° | 179.1° |
| N1 | C4 | C5 | H10 | 120.2° | 120.0° |
| N1 | C4 | C5 | H11 | 120.2° | 120.1° |
| N1 | C4 | C5 | C1 | 56.5° | 59.2° |
| N1 | C4 | H10 | H11 | 119.5° | 120.0° |
| N1 | C4 | C5 | H12 | 63.7° | 60.8° |
| N1 | C4 | C5 | H13 | 176.7° | 179.1° |
| C4 | N1 | C3 | H7 | 179.8° | 58.3° |
| C4 | N1 | C3 | H8 | 60.1° | 178.2° |
| C4 | C5 | C1 | H12 | 120.2° | 120.0° |
| C4 | C5 | C1 | H13 | 120.2° | 119.9° |
| C5 | C4 | N1 | H9 | 59.9° | 62.3° |
| C5 | C4 | H10 | H11 | 119.5° | 120.0° |
| C4 | C5 | H12 | H13 | 119.4° | 120.1° |
| C4 | C5 | C1 | H4 | 66.3° | 62.3° |
| C1 | C5 | C4 | H10 | 176.7° | 179.2° |
| C1 | C5 | C4 | H11 | 63.7° | 60.8° |
| C1 | C5 | H12 | H13 | 119.4° | 120.0° |
| C5 | C1 | N | H3 | 47.8° | 35.0° |
| C5 | C1 | C2 | H5 | 67.6° | 62.3° |
| C5 | C1 | C2 | H6 | 172.9° | 177.6° |
| H9 | N1 | C4 | H10 | 60.3° | 57.7° |
| H9 | N1 | C4 | H11 | 180.0° | 177.7° |
| H9 | N1 | C3 | H7 | 60.0° | 177.6° |
| H9 | N1 | C3 | H8 | 179.7° | 57.7° |
| H10 | C4 | C5 | H12 | 56.5° | 59.2° |
| H10 | C4 | C5 | H13 | 63.2° | 60.9° |
| H11 | C4 | C5 | H12 | 176.1° | 179.2° |
| H11 | C4 | C5 | H13 | 56.5° | 59.0° |
| H12 | C5 | C1 | H4 | 173.5° | 177.7° |
| H13 | C5 | C1 | H4 | 53.9° | 57.7° |
| H1 | C | H2 | H | 120.0° | 119.9° |
| H3 | N | C1 | H4 | 166.7° | 155.2° |
| H4 | C1 | C2 | H5 | 173.3° | 177.8° |
| H4 | C1 | C2 | H6 | 53.8° | 57.6° |
| H7 | C3 | C2 | H5 | 56.0° | 179.3° |
| H7 | C3 | C2 | H6 | 63.6° | 59.2° |
| H8 | C3 | C2 | H5 | 175.6° | 59.2° |
| H8 | C3 | C2 | H6 | 56.1° | 60.9° |
