W2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | trip | 1.14Å | 1.13Å | |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C1 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | C2 | sing | 1.81Å | 1.75Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 177.6° | 180.0° |
| C7 | C6 | C5 | 108.9° | 109.5° |
| C7 | C6 | C1 | 108.3° | 109.5° |
| C7 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | C1 | 113.1° | 109.4° |
| C6 | C5 | C4 | 111.3° | 109.5° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 108.5° | 109.5° |
| C6 | C1 | C | 113.2° | 109.6° |
| C6 | C1 | N | 109.0° | 108.8° |
| C1 | C6 | H5 | 108.4° | 109.5° |
| C6 | C1 | H6 | 107.2° | 109.5° |
| C5 | C4 | C3 | 110.9° | 109.3° |
| C5 | C4 | H1 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.6° |
| C4 | C5 | H3 | 109.0° | 109.4° |
| C4 | C5 | H4 | 109.0° | 109.4° |
| C | C1 | N | 111.7° | 109.6° |
| C | C1 | H6 | 107.6° | 109.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | N | C3 | 116.3° | 118.8° |
| C1 | N | S | 122.3° | 120.6° |
| N | C1 | H6 | 107.9° | 109.6° |
| C4 | C3 | N | 109.7° | 108.8° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H10 | 109.4° | 109.6° |
| C4 | C3 | H11 | 109.4° | 109.6° |
| C3 | N | S | 120.2° | 120.6° |
| N | C3 | H10 | 109.4° | 109.6° |
| N | C3 | H11 | 109.4° | 109.7° |
| N | S | O | 106.6° | 104.2° |
| N | S | O1 | 106.8° | 104.3° |
| N | S | C2 | 107.1° | 104.4° |
| O | S | O1 | 118.9° | 121.1° |
| O | S | C2 | 108.5° | 110.5° |
| O1 | S | C2 | 108.2° | 110.6° |
| S | C2 | H12 | 109.5° | 109.5° |
| S | C2 | H13 | 109.5° | 109.5° |
| S | C2 | H14 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H12 | C2 | H14 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | C5 | 4.9° | 22.6° |
| N1 | C7 | C6 | C1 | 118.5° | 97.2° |
| N1 | C7 | C6 | H5 | 123.4° | 142.7° |
| C7 | C6 | C5 | C1 | 120.5° | 119.9° |
| C7 | C6 | C5 | H5 | 119.2° | 120.1° |
| C7 | C6 | C1 | H5 | 118.8° | 120.0° |
| C7 | C6 | C5 | C4 | 172.4° | 58.6° |
| C7 | C6 | C1 | C | 45.2° | 54.5° |
| C7 | C6 | C1 | N | 170.1° | 65.4° |
| C7 | C6 | C5 | H3 | 52.1° | 178.6° |
| C7 | C6 | C5 | H4 | 67.3° | 61.4° |
| C7 | C6 | C1 | H6 | 73.3° | 174.9° |
| C5 | C6 | C1 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H3 | 120.3° | 120.0° |
| C6 | C5 | C4 | H4 | 120.3° | 120.0° |
| C5 | C6 | C1 | C | 75.6° | 174.4° |
| C5 | C6 | C1 | N | 49.3° | 54.6° |
| C6 | C5 | C4 | C3 | 54.8° | 61.3° |
| C6 | C5 | C4 | H1 | 175.0° | 58.6° |
| C6 | C5 | C4 | H2 | 65.4° | 178.7° |
| C6 | C5 | H3 | H4 | 119.2° | 120.0° |
| C5 | C6 | C1 | H6 | 165.9° | 65.1° |
| C1 | C6 | C5 | C4 | 51.9° | 61.3° |
| C6 | C1 | C | N | 123.5° | 119.3° |
| C6 | C1 | C | H6 | 118.3° | 120.3° |
| C6 | C1 | N | H6 | 116.1° | 119.7° |
| C6 | C1 | N | C3 | 53.6° | 53.5° |
| C6 | C1 | N | S | 138.6° | 126.5° |
| C1 | C6 | C5 | H3 | 68.4° | 58.7° |
| C1 | C6 | C5 | H4 | 172.2° | 178.7° |
| C6 | C1 | C | H7 | 180.0° | 51.1° |
| C6 | C1 | C | H8 | 60.0° | 171.0° |
| C6 | C1 | C | H9 | 60.0° | 68.9° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C5 | C4 | C3 | N | 56.2° | 54.6° |
| C5 | C4 | H1 | H2 | 119.4° | 120.1° |
| C4 | C5 | H3 | H4 | 119.1° | 119.9° |
| C4 | C5 | C6 | H5 | 68.4° | 178.7° |
| C5 | C4 | C3 | H10 | 63.8° | 174.5° |
| C5 | C4 | C3 | H11 | 176.2° | 65.3° |
| C | C1 | N | H6 | 118.0° | 120.5° |
| C | C1 | N | C3 | 72.2° | 173.4° |
| C | C1 | N | S | 95.6° | 6.6° |
| C | C1 | C6 | H5 | 164.0° | 65.6° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | N | C3 | C4 | 58.0° | 53.6° |
| C1 | N | C3 | S | 168.1° | 180.0° |
| C1 | N | S | O | 1.2° | 38.6° |
| C1 | N | S | O1 | 129.3° | 166.5° |
| C1 | N | S | C2 | 114.9° | 77.5° |
| N | C1 | C6 | H5 | 71.1° | 174.6° |
| N | C1 | C | H7 | 56.5° | 68.2° |
| N | C1 | C | H8 | 176.5° | 51.7° |
| N | C1 | C | H9 | 63.5° | 171.7° |
| C1 | N | C3 | H10 | 62.1° | 173.4° |
| C1 | N | C3 | H11 | 178.0° | 66.3° |
| C4 | C3 | N | H10 | 120.1° | 119.8° |
| C4 | C3 | N | H11 | 120.0° | 119.9° |
| C4 | C3 | N | S | 133.9° | 126.4° |
| C3 | C4 | H1 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | H3 | 65.5° | 58.7° |
| C3 | C4 | C5 | H4 | 175.1° | 178.6° |
| C4 | C3 | H10 | H11 | 119.9° | 120.3° |
| C3 | N | S | O | 168.5° | 141.4° |
| C3 | N | S | O1 | 63.3° | 13.5° |
| C3 | N | S | C2 | 52.5° | 102.6° |
| N | C3 | C4 | H1 | 176.5° | 65.3° |
| N | C3 | C4 | H2 | 64.0° | 174.6° |
| C3 | N | C1 | H6 | 169.7° | 66.1° |
| N | C3 | H10 | H11 | 119.9° | 120.4° |
| N | S | O | O1 | 120.7° | 116.7° |
| N | S | O | C2 | 115.1° | 111.7° |
| N | S | O1 | C2 | 115.1° | 111.7° |
| S | N | C1 | H6 | 22.4° | 113.9° |
| S | N | C3 | H10 | 106.0° | 6.6° |
| S | N | C3 | H11 | 13.9° | 113.7° |
| N | S | C2 | H12 | 180.0° | 60.0° |
| N | S | C2 | H13 | 60.0° | 180.0° |
| N | S | C2 | H14 | 60.0° | 60.0° |
| O | S | O1 | C2 | 124.3° | 131.6° |
| O | S | C2 | H12 | 65.2° | 51.6° |
| O | S | C2 | H13 | 54.8° | 68.4° |
| O | S | C2 | H14 | 174.8° | 171.6° |
| O1 | S | C2 | H12 | 65.1° | 171.6° |
| O1 | S | C2 | H13 | 174.8° | 68.4° |
| O1 | S | C2 | H14 | 54.9° | 51.6° |
| S | C2 | H12 | H13 | 120.0° | 120.0° |
| S | C2 | H12 | H14 | 120.0° | 120.0° |
| S | C2 | H13 | H14 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 54.7° | 178.7° |
| H1 | C4 | C5 | H4 | 64.7° | 61.4° |
| H1 | C4 | C3 | H10 | 56.4° | 54.5° |
| H1 | C4 | C3 | H11 | 63.5° | 174.7° |
| H2 | C4 | C5 | H3 | 174.3° | 61.3° |
| H2 | C4 | C5 | H4 | 54.9° | 58.7° |
| H2 | C4 | C3 | H10 | 176.0° | 65.5° |
| H2 | C4 | C3 | H11 | 56.0° | 54.7° |
| H3 | C5 | C6 | H5 | 171.3° | 61.3° |
| H4 | C5 | C6 | H5 | 51.9° | 58.7° |
| H5 | C6 | C1 | H6 | 45.5° | 54.9° |
| H6 | C1 | C | H7 | 61.7° | 171.4° |
| H6 | C1 | C | H8 | 58.3° | 68.7° |
| H6 | C1 | C | H9 | 178.3° | 51.4° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H12 | C2 | H13 | H14 | 120.0° | 120.0° |
