W0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C6 | 117.9° | 117.0° |
| O1 | C7 | H4 | 109.5° | 109.5° |
| O1 | C7 | H5 | 109.5° | 109.4° |
| O1 | C7 | H6 | 109.4° | 109.4° |
| O1 | C6 | C5 | 124.7° | 120.1° |
| O1 | C6 | C8 | 115.5° | 120.1° |
| C5 | C6 | C8 | 119.7° | 119.9° |
| C6 | C5 | C3 | 120.9° | 120.1° |
| C6 | C5 | H3 | 119.6° | 119.9° |
| C6 | C8 | O2 | 120.2° | 120.1° |
| C6 | C8 | C1 | 119.6° | 119.8° |
| C5 | C3 | C4 | 120.3° | 119.9° |
| C5 | C3 | C2 | 119.2° | 120.2° |
| C3 | C5 | H3 | 119.6° | 120.0° |
| C9 | O2 | C8 | 116.5° | 116.9° |
| O2 | C9 | H11 | 109.5° | 109.4° |
| O2 | C9 | H12 | 109.4° | 109.5° |
| O2 | C9 | H13 | 109.5° | 109.4° |
| O2 | C8 | C1 | 120.0° | 120.1° |
| C8 | C1 | C2 | 120.0° | 119.9° |
| C8 | C1 | O | 115.1° | 120.0° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C3 | C4 | N | 113.2° | 109.5° |
| C3 | C4 | H1 | 108.6° | 109.5° |
| C3 | C4 | H2 | 108.5° | 109.4° |
| C3 | C2 | C1 | 120.6° | 120.1° |
| C3 | C2 | H10 | 119.7° | 119.9° |
| N | C4 | H1 | 108.5° | 109.5° |
| N | C4 | H2 | 108.5° | 109.5° |
| C4 | N | H7 | 109.5° | 111.0° |
| C4 | N | H8 | 109.5° | 111.0° |
| C2 | C1 | O | 124.6° | 120.0° |
| C1 | C2 | H10 | 119.7° | 120.0° |
| C1 | O | C | 117.6° | 117.0° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.6° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H7 | N | H8 | 109.4° | 111.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O1 | C6 | C5 | 5.2° | 0.0° |
| C7 | O1 | C6 | C8 | 172.6° | 180.0° |
| O1 | C7 | H4 | H5 | 120.0° | 119.9° |
| O1 | C7 | H4 | H6 | 120.0° | 120.0° |
| O1 | C7 | H5 | H6 | 120.0° | 119.9° |
| O1 | C6 | C5 | C8 | 177.6° | 180.0° |
| O1 | C6 | C5 | C3 | 174.8° | 180.0° |
| O1 | C6 | C8 | O2 | 10.0° | 0.0° |
| O1 | C6 | C8 | C1 | 175.6° | 180.0° |
| O1 | C6 | C5 | H3 | 5.2° | 0.2° |
| C6 | O1 | C7 | H4 | 180.0° | 59.9° |
| C6 | O1 | C7 | H5 | 60.0° | 60.0° |
| C6 | O1 | C7 | H6 | 60.0° | 180.0° |
| C6 | C5 | C3 | H3 | 180.0° | 179.8° |
| C5 | C6 | C8 | O2 | 172.2° | 180.0° |
| C5 | C6 | C8 | C1 | 2.3° | 0.1° |
| C6 | C5 | C3 | C4 | 178.2° | 179.7° |
| C6 | C5 | C3 | C2 | 0.9° | 0.3° |
| C8 | C6 | C5 | C3 | 2.8° | 0.0° |
| C6 | C8 | O2 | C9 | 84.3° | 90.0° |
| C6 | C8 | O2 | C1 | 174.4° | 179.9° |
| C6 | C8 | C1 | C2 | 0.2° | 0.2° |
| C6 | C8 | C1 | O | 174.6° | 180.0° |
| C8 | C6 | C5 | H3 | 177.2° | 179.7° |
| C5 | C3 | C4 | C2 | 179.1° | 180.0° |
| C5 | C3 | C4 | N | 113.1° | 90.0° |
| C5 | C3 | C2 | C1 | 1.6° | 0.6° |
| C5 | C3 | C4 | H1 | 7.4° | 30.0° |
| C5 | C3 | C4 | H2 | 126.3° | 150.0° |
| C5 | C3 | C2 | H10 | 178.4° | 180.0° |
| C9 | O2 | C8 | C1 | 101.3° | 90.1° |
| O2 | C9 | H11 | H12 | 120.0° | 120.0° |
| O2 | C9 | H11 | H13 | 120.0° | 119.9° |
| O2 | C9 | H12 | H13 | 120.0° | 120.0° |
| O2 | C8 | C1 | C2 | 174.6° | 179.7° |
| O2 | C8 | C1 | O | 0.2° | 0.1° |
| C8 | O2 | C9 | H11 | 180.0° | 180.0° |
| C8 | O2 | C9 | H12 | 60.0° | 60.0° |
| C8 | O2 | C9 | H13 | 60.0° | 60.0° |
| C8 | C1 | C2 | C3 | 2.1° | 0.5° |
| C8 | C1 | C2 | O | 174.3° | 179.8° |
| C8 | C1 | O | C | 162.4° | 180.0° |
| C8 | C1 | C2 | H10 | 177.8° | 179.9° |
| C3 | C4 | N | H1 | 120.6° | 120.0° |
| C3 | C4 | N | H2 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 179.3° | 179.4° |
| C3 | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | C3 | C5 | H3 | 1.8° | 0.1° |
| C3 | C4 | N | H7 | 180.0° | 180.0° |
| C3 | C4 | N | H8 | 60.0° | 56.0° |
| C4 | C3 | C2 | H10 | 0.7° | 0.0° |
| C2 | C3 | C4 | N | 67.8° | 90.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.4° |
| C3 | C2 | C1 | O | 172.2° | 179.7° |
| C2 | C3 | C4 | H1 | 171.6° | 150.0° |
| C2 | C3 | C4 | H2 | 52.8° | 30.0° |
| C2 | C3 | C5 | H3 | 179.1° | 179.9° |
| N | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | N | H7 | H8 | 120.0° | 124.0° |
| C2 | C1 | O | C | 12.1° | 0.2° |
| O | C1 | C2 | H10 | 7.9° | 0.3° |
| C1 | O | C | H14 | 180.0° | 180.0° |
| C1 | O | C | H15 | 60.0° | 60.1° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| O | C | H14 | H16 | 120.0° | 120.0° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| H1 | C4 | N | H7 | 59.4° | 60.0° |
| H1 | C4 | N | H8 | 179.4° | 64.0° |
| H2 | C4 | N | H7 | 59.4° | 60.0° |
| H2 | C4 | N | H8 | 60.6° | 176.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.1° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 119.9° | 120.0° |
