W00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2 | sing | 1.35Å | 1.31Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.38Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | S | sing | 1.81Å | 1.81Å | |
| S | C8 | sing | 1.81Å | 1.80Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2 | C3 | 119.2° | 120.0° |
| F | C2 | C1 | 118.8° | 119.9° |
| C3 | C2 | C1 | 122.0° | 120.1° |
| C2 | C3 | C4 | 118.7° | 120.1° |
| C2 | C3 | H9 | 120.6° | 119.9° |
| C2 | C1 | C | 119.3° | 120.1° |
| C2 | C1 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H8 | 120.2° | 120.0° |
| C4 | C3 | H9 | 120.6° | 120.0° |
| C1 | C | C5 | 119.5° | 119.9° |
| C | C1 | H7 | 120.4° | 120.0° |
| C1 | C | H10 | 120.2° | 120.0° |
| C4 | C5 | C | 120.9° | 119.9° |
| C4 | C5 | N | 122.8° | 120.1° |
| C5 | C4 | H8 | 120.2° | 120.0° |
| C | C5 | N | 116.3° | 120.0° |
| C5 | C | H10 | 120.3° | 120.1° |
| C5 | N | C6 | 126.8° | 120.0° |
| C5 | N | H11 | 116.6° | 119.9° |
| N | C6 | O | 123.8° | 120.0° |
| N | C6 | C7 | 113.3° | 120.0° |
| C6 | N | H11 | 116.6° | 120.1° |
| O | C6 | C7 | 122.9° | 120.0° |
| C6 | C7 | S | 114.2° | 109.5° |
| C6 | C7 | H3 | 108.3° | 109.5° |
| C6 | C7 | H4 | 108.3° | 109.5° |
| C7 | S | C8 | 100.6° | 103.0° |
| S | C7 | H3 | 108.3° | 109.5° |
| S | C7 | H4 | 108.3° | 109.5° |
| S | C8 | C9 | 106.3° | 109.5° |
| S | C8 | H5 | 110.3° | 109.5° |
| S | C8 | H6 | 110.3° | 109.4° |
| O1 | C9 | C8 | 121.7° | 120.0° |
| O1 | C9 | N1 | 121.6° | 120.0° |
| C8 | C9 | N1 | 116.8° | 120.0° |
| C9 | C8 | H5 | 110.3° | 109.5° |
| C9 | C8 | H6 | 110.3° | 109.5° |
| C9 | N1 | H1 | 120.0° | 120.0° |
| C9 | N1 | H2 | 120.0° | 119.9° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2 | C3 | C1 | 178.9° | 180.0° |
| F | C2 | C3 | C4 | 178.6° | 179.5° |
| F | C2 | C1 | C | 179.3° | 180.0° |
| F | C2 | C1 | H7 | 0.8° | 0.3° |
| F | C2 | C3 | H9 | 1.4° | 0.2° |
| C2 | C3 | C4 | H9 | 180.0° | 179.3° |
| C3 | C2 | C1 | C | 0.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.7° |
| C3 | C2 | C1 | H7 | 179.7° | 179.7° |
| C2 | C3 | C4 | H8 | 179.2° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C | H7 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.5° | 0.3° |
| C1 | C2 | C3 | H9 | 179.7° | 179.8° |
| C2 | C1 | C | H10 | 179.5° | 179.7° |
| C3 | C4 | C5 | H8 | 180.0° | 179.5° |
| C3 | C4 | C5 | C | 0.6° | 0.5° |
| C3 | C4 | C5 | N | 178.0° | 179.5° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C1 | C | C5 | H10 | 180.0° | 180.0° |
| C1 | C | C5 | N | 178.8° | 180.0° |
| C4 | C5 | C | N | 178.7° | 180.0° |
| C4 | C5 | N | C6 | 38.2° | 145.0° |
| C5 | C4 | C3 | H9 | 179.3° | 180.0° |
| C4 | C5 | C | H10 | 179.9° | 180.0° |
| C4 | C5 | N | H11 | 141.7° | 35.1° |
| C | C5 | N | C6 | 143.1° | 35.1° |
| C5 | C | C1 | H7 | 179.5° | 180.0° |
| C | C5 | C4 | H8 | 179.4° | 180.0° |
| C | C5 | N | H11 | 37.0° | 144.9° |
| C5 | N | C6 | H11 | 180.0° | 180.0° |
| C5 | N | C6 | O | 1.9° | 4.6° |
| C5 | N | C6 | C7 | 179.0° | 175.4° |
| N | C5 | C4 | H8 | 2.0° | 0.0° |
| N | C5 | C | H10 | 1.2° | 0.0° |
| N | C6 | O | C7 | 179.0° | 179.9° |
| N | C6 | C7 | S | 165.6° | 180.0° |
| N | C6 | C7 | H3 | 73.7° | 60.0° |
| N | C6 | C7 | H4 | 44.9° | 59.9° |
| O | C6 | C7 | S | 15.3° | 0.0° |
| O | C6 | C7 | H3 | 105.4° | 120.0° |
| O | C6 | C7 | H4 | 136.0° | 120.0° |
| O | C6 | N | H11 | 178.0° | 175.4° |
| C6 | C7 | S | H3 | 120.7° | 120.0° |
| C6 | C7 | S | H4 | 120.7° | 120.0° |
| C6 | C7 | S | C8 | 113.7° | 180.0° |
| C6 | C7 | H3 | H4 | 117.8° | 120.0° |
| C7 | C6 | N | H11 | 1.0° | 4.7° |
| C7 | S | C8 | C9 | 159.9° | 180.0° |
| S | C7 | H3 | H4 | 117.8° | 120.0° |
| C7 | S | C8 | H5 | 80.6° | 60.0° |
| C7 | S | C8 | H6 | 40.4° | 60.0° |
| S | C8 | C9 | O1 | 82.8° | 0.0° |
| S | C8 | C9 | H5 | 119.5° | 120.0° |
| S | C8 | C9 | H6 | 119.5° | 120.0° |
| S | C8 | C9 | N1 | 96.3° | 180.0° |
| C8 | S | C7 | H3 | 125.6° | 60.0° |
| C8 | S | C7 | H4 | 7.0° | 60.0° |
| S | C8 | H5 | H6 | 121.5° | 120.0° |
| O1 | C9 | C8 | N1 | 179.1° | 180.0° |
| O1 | C9 | N1 | H1 | 0.0° | 180.0° |
| O1 | C9 | N1 | H2 | 180.0° | 0.3° |
| O1 | C9 | C8 | H5 | 157.7° | 120.0° |
| O1 | C9 | C8 | H6 | 36.7° | 120.0° |
| C8 | C9 | N1 | H1 | 179.1° | 0.0° |
| C8 | C9 | N1 | H2 | 0.9° | 179.7° |
| C9 | C8 | H5 | H6 | 121.5° | 120.0° |
| C9 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C9 | C8 | H5 | 23.1° | 60.0° |
| N1 | C9 | C8 | H6 | 144.1° | 60.0° |
| H7 | C1 | C | H10 | 0.5° | 0.0° |
| H8 | C4 | C3 | H9 | 0.8° | 0.5° |
