W1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| S | N | sing | 1.66Å | 1.62Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 118.9° | 121.0° |
| O1 | S | C | 108.1° | 110.6° |
| O1 | S | N | 107.0° | 104.3° |
| O | S | C | 108.1° | 110.6° |
| O | S | N | 106.6° | 104.2° |
| C | S | N | 107.6° | 104.5° |
| S | C | H9 | 109.5° | 109.4° |
| S | C | H10 | 109.5° | 109.5° |
| S | C | H11 | 109.5° | 109.4° |
| S | N | C1 | 119.8° | 120.0° |
| S | N | H12 | 106.8° | 120.0° |
| N | C1 | C2 | 117.5° | 109.4° |
| C1 | N | H12 | 106.8° | 120.0° |
| N | C1 | H13 | 107.4° | 109.5° |
| N | C1 | H14 | 107.4° | 109.5° |
| C1 | C2 | C6 | 113.2° | 109.5° |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C2 | C1 | H13 | 107.5° | 109.5° |
| C2 | C1 | H14 | 107.4° | 109.5° |
| C1 | C2 | H15 | 106.7° | 109.5° |
| N1 | C4 | C3 | 110.9° | 109.5° |
| C4 | N1 | C5 | 111.5° | 111.2° |
| C4 | N1 | H1 | 109.0° | 111.0° |
| N1 | C4 | H3 | 109.1° | 109.5° |
| N1 | C4 | H4 | 109.1° | 109.5° |
| C4 | C3 | C2 | 113.2° | 109.3° |
| C3 | C4 | H3 | 109.1° | 109.4° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C4 | C3 | H16 | 108.5° | 109.5° |
| C4 | C3 | H17 | 108.5° | 109.5° |
| N1 | C5 | C6 | 110.7° | 109.6° |
| C5 | N1 | H1 | 109.0° | 111.1° |
| N1 | C5 | H5 | 109.2° | 109.4° |
| N1 | C5 | H6 | 109.1° | 109.4° |
| C5 | C6 | C2 | 116.0° | 109.3° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| C5 | C6 | H7 | 107.8° | 109.6° |
| C5 | C6 | H8 | 107.8° | 109.5° |
| C6 | C2 | C3 | 110.4° | 109.2° |
| C2 | C6 | H7 | 107.9° | 109.5° |
| C2 | C6 | H8 | 107.8° | 109.5° |
| C6 | C2 | H15 | 106.6° | 109.5° |
| C3 | C2 | H15 | 106.6° | 109.6° |
| C2 | C3 | H16 | 108.5° | 109.5° |
| C2 | C3 | H17 | 108.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O | C | 123.6° | 131.6° |
| O1 | S | O | N | 120.9° | 116.7° |
| O1 | S | C | N | 115.3° | 111.6° |
| O1 | S | N | C1 | 168.3° | 51.1° |
| O1 | S | C | H9 | 180.0° | 51.6° |
| O1 | S | C | H10 | 60.0° | 171.6° |
| O1 | S | C | H11 | 60.0° | 68.4° |
| O1 | S | N | H12 | 46.8° | 128.9° |
| O | S | C | N | 114.8° | 111.6° |
| O | S | N | C1 | 40.1° | 178.9° |
| O | S | C | H9 | 50.2° | 171.6° |
| O | S | C | H10 | 170.1° | 51.6° |
| O | S | C | H11 | 69.9° | 68.4° |
| O | S | N | H12 | 81.4° | 1.1° |
| C | S | N | C1 | 75.7° | 65.0° |
| S | C | H9 | H10 | 120.0° | 120.0° |
| S | C | H9 | H11 | 120.0° | 120.0° |
| S | C | H10 | H11 | 120.0° | 120.0° |
| C | S | N | H12 | 162.9° | 115.0° |
| S | N | C1 | H12 | 121.4° | 180.0° |
| S | N | C1 | C2 | 127.3° | 165.0° |
| N | S | C | H9 | 64.6° | 60.0° |
| N | S | C | H10 | 55.3° | 60.0° |
| N | S | C | H11 | 175.3° | 180.0° |
| S | N | C1 | H13 | 6.2° | 75.1° |
| S | N | C1 | H14 | 111.5° | 45.0° |
| N | C1 | C2 | H13 | 121.2° | 119.9° |
| N | C1 | C2 | H14 | 121.2° | 120.0° |
| N | C1 | C2 | C6 | 56.6° | 175.0° |
| N | C1 | C2 | C3 | 69.7° | 65.3° |
| N | C1 | H13 | H14 | 116.4° | 120.1° |
| N | C1 | C2 | H15 | 173.5° | 54.9° |
| C1 | C2 | C3 | C4 | 81.8° | 177.5° |
| C1 | C2 | C6 | C5 | 83.9° | 177.5° |
| C1 | C2 | C6 | C3 | 127.5° | 119.9° |
| C1 | C2 | C6 | H15 | 117.0° | 120.1° |
| C1 | C2 | C3 | H15 | 116.8° | 120.2° |
| C1 | C2 | C6 | H7 | 155.2° | 62.4° |
| C1 | C2 | C6 | H8 | 37.0° | 57.6° |
| C2 | C1 | N | H12 | 111.2° | 15.0° |
| C2 | C1 | H13 | H14 | 116.4° | 120.0° |
| C1 | C2 | C3 | H16 | 38.8° | 57.6° |
| C1 | C2 | C3 | H17 | 157.7° | 62.5° |
| N1 | C4 | C3 | H3 | 120.2° | 120.0° |
| N1 | C4 | C3 | H4 | 120.2° | 120.0° |
| C4 | N1 | C5 | H1 | 120.3° | 124.1° |
| C4 | N1 | C5 | C6 | 57.4° | 61.7° |
| N1 | C4 | C3 | C2 | 55.8° | 59.1° |
| N1 | C4 | H3 | H4 | 119.3° | 120.0° |
| C4 | N1 | C5 | H5 | 177.6° | 58.3° |
| C4 | N1 | C5 | H6 | 62.8° | 178.2° |
| N1 | C4 | C3 | H16 | 176.4° | 60.8° |
| N1 | C4 | C3 | H17 | 64.7° | 179.1° |
| C3 | C4 | N1 | C5 | 61.3° | 61.7° |
| C4 | C3 | C2 | C6 | 46.0° | 57.6° |
| C4 | C3 | C2 | H16 | 120.6° | 119.9° |
| C4 | C3 | C2 | H17 | 120.5° | 120.0° |
| C3 | C4 | N1 | H1 | 59.0° | 174.1° |
| C3 | C4 | H3 | H4 | 119.4° | 120.0° |
| C4 | C3 | C2 | H15 | 161.4° | 62.3° |
| C4 | C3 | H16 | H17 | 118.3° | 120.1° |
| N1 | C5 | C6 | H5 | 120.2° | 120.0° |
| N1 | C5 | C6 | H6 | 120.2° | 120.0° |
| N1 | C5 | C6 | C2 | 49.6° | 59.1° |
| C5 | N1 | C4 | H3 | 58.9° | 178.3° |
| C5 | N1 | C4 | H4 | 178.4° | 58.3° |
| N1 | C5 | H5 | H6 | 119.4° | 119.9° |
| N1 | C5 | C6 | H7 | 71.4° | 179.1° |
| N1 | C5 | C6 | H8 | 170.5° | 60.8° |
| C5 | C6 | C2 | H7 | 120.9° | 120.0° |
| C5 | C6 | C2 | H8 | 120.9° | 119.9° |
| C5 | C6 | C2 | C3 | 43.6° | 57.6° |
| C6 | C5 | N1 | H1 | 62.9° | 174.1° |
| C6 | C5 | H5 | H6 | 119.4° | 120.0° |
| C5 | C6 | H7 | H8 | 117.0° | 120.1° |
| C5 | C6 | C2 | H15 | 159.1° | 62.4° |
| C6 | C2 | C3 | H15 | 115.4° | 119.9° |
| C2 | C6 | C5 | H5 | 169.8° | 60.9° |
| C2 | C6 | C5 | H6 | 70.6° | 179.2° |
| C2 | C6 | H7 | H8 | 117.1° | 120.0° |
| C6 | C2 | C1 | H13 | 64.6° | 65.1° |
| C6 | C2 | C1 | H14 | 177.7° | 55.0° |
| C6 | C2 | C3 | H16 | 166.5° | 62.3° |
| C6 | C2 | C3 | H17 | 74.6° | 177.6° |
| C2 | C3 | C4 | H3 | 64.4° | 179.2° |
| C2 | C3 | C4 | H4 | 176.0° | 60.9° |
| C3 | C2 | C6 | H7 | 77.3° | 177.6° |
| C3 | C2 | C6 | H8 | 164.6° | 62.3° |
| C3 | C2 | C1 | H13 | 169.2° | 54.6° |
| C3 | C2 | C1 | H14 | 51.5° | 174.7° |
| C2 | C3 | H16 | H17 | 118.3° | 120.1° |
| H1 | N1 | C4 | H3 | 179.2° | 54.1° |
| H1 | N1 | C4 | H4 | 61.3° | 65.9° |
| H1 | N1 | C5 | H5 | 57.3° | 65.8° |
| H1 | N1 | C5 | H6 | 176.9° | 54.1° |
| H3 | C4 | C3 | H16 | 56.2° | 59.3° |
| H3 | C4 | C3 | H17 | 175.1° | 60.9° |
| H4 | C4 | C3 | H16 | 63.4° | 179.2° |
| H4 | C4 | C3 | H17 | 55.5° | 59.1° |
| H5 | C5 | C6 | H7 | 48.8° | 59.1° |
| H5 | C5 | C6 | H8 | 69.3° | 179.2° |
| H6 | C5 | C6 | H7 | 168.4° | 60.9° |
| H6 | C5 | C6 | H8 | 50.3° | 59.3° |
| H7 | C6 | C2 | H15 | 38.1° | 57.6° |
| H8 | C6 | C2 | H15 | 80.0° | 177.7° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | N | C1 | H13 | 127.6° | 105.0° |
| H12 | N | C1 | H14 | 9.9° | 134.9° |
| H13 | C1 | C2 | H15 | 52.4° | 174.8° |
| H14 | C1 | C2 | H15 | 65.3° | 65.1° |
| H15 | C2 | C3 | H16 | 78.1° | 177.8° |
| H15 | C2 | C3 | H17 | 40.9° | 57.7° |
