WWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.56Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| N7 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.35Å | 1.42Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| O8 | C8 | doub | 1.22Å | 1.22Å | |
| N9 | C8 | sing | 1.35Å | 1.41Å | |
| HN9 | N9 | sing | 0.97Å | 1.00Å | |
| N9 | C10 | sing | 1.40Å | 1.42Å | |
| C11 | C10 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| H12 | C12 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.49Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.49Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 121.2° | 120.1° |
| C6 | C1 | S1 | 122.8° | 119.9° |
| C1 | C6 | C5 | 119.2° | 120.1° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C2 | C1 | S1 | 115.9° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C1 | S1 | N1 | 109.0° | 107.2° |
| C1 | S1 | O1 | 105.0° | 106.4° |
| C1 | S1 | O2 | 111.1° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.4° | 120.0° |
| S1 | N1 | HN1A | 109.4° | 120.0° |
| N1 | S1 | O1 | 110.4° | 106.4° |
| N1 | S1 | O2 | 110.1° | 106.4° |
| O1 | S1 | O2 | 111.0° | 123.2° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | N7 | 116.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 119.8° |
| N7 | C4 | C5 | 123.5° | 120.1° |
| C4 | N7 | C8 | 121.6° | 120.0° |
| C4 | N7 | HN7 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| H5 | C5 | C6 | 120.2° | 120.1° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C8 | N7 | HN7 | 119.2° | 120.0° |
| N7 | C8 | O8 | 122.6° | 120.0° |
| N7 | C8 | N9 | 118.0° | 120.0° |
| O8 | C8 | N9 | 119.4° | 120.0° |
| C8 | N9 | HN9 | 119.1° | 120.0° |
| C8 | N9 | C10 | 121.8° | 120.0° |
| HN9 | N9 | C10 | 119.1° | 119.9° |
| N9 | C10 | C11 | 116.3° | 120.1° |
| N9 | C10 | C15 | 121.9° | 120.0° |
| C11 | C10 | C15 | 121.5° | 119.9° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C10 | C15 | C14 | 119.0° | 120.0° |
| C10 | C15 | H15 | 120.5° | 120.1° |
| H11 | C11 | C12 | 120.3° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| H12 | C12 | C13 | 120.1° | 120.0° |
| C12 | C13 | F13 | 119.3° | 119.9° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| F13 | C13 | C14 | 119.9° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S1 | 176.4° | 179.7° |
| C6 | C1 | S1 | N1 | 133.1° | 90.3° |
| C6 | C1 | S1 | O1 | 14.8° | 23.2° |
| C6 | C1 | S1 | O2 | 105.3° | 156.2° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C6 | C1 | C2 | H2 | 179.1° | 179.7° |
| C1 | C6 | C5 | C4 | 1.2° | 0.5° |
| C1 | C6 | C5 | H5 | 178.8° | 179.8° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C2 | C1 | S1 | N1 | 50.5° | 90.0° |
| C2 | C1 | S1 | O1 | 168.8° | 156.5° |
| C2 | C1 | S1 | O2 | 71.1° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.5° |
| C2 | C1 | C6 | H6 | 178.4° | 179.9° |
| C1 | S1 | N1 | HN1 | 180.0° | 0.0° |
| C1 | S1 | N1 | O1 | 114.9° | 113.5° |
| C1 | S1 | N1 | O2 | 122.2° | 113.5° |
| C1 | S1 | N1 | HN1A | 60.0° | 180.0° |
| C1 | S1 | O1 | O2 | 120.2° | 123.0° |
| S1 | C1 | C2 | C3 | 177.2° | 180.0° |
| S1 | C1 | C2 | H2 | 2.7° | 0.0° |
| S1 | C1 | C6 | C5 | 177.7° | 179.8° |
| S1 | C1 | C6 | H6 | 2.3° | 0.2° |
| HN1 | N1 | S1 | HN1A | 120.0° | 179.9° |
| HN1 | N1 | S1 | O1 | 65.1° | 113.5° |
| HN1 | N1 | S1 | O2 | 57.8° | 113.5° |
| N1 | S1 | O1 | O2 | 122.4° | 122.9° |
| HN1A | N1 | S1 | O1 | 54.9° | 66.5° |
| HN1A | N1 | S1 | O2 | 177.8° | 66.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | N7 | C5 | 177.6° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | N7 | C8 | 152.7° | 33.0° |
| C3 | C4 | N7 | HN7 | 27.3° | 146.9° |
| H3 | C3 | C4 | N7 | 1.8° | 0.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| N7 | C4 | C5 | H5 | 2.7° | 0.1° |
| N7 | C4 | C5 | C6 | 177.3° | 179.8° |
| C4 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C4 | N7 | C8 | O8 | 14.4° | 5.3° |
| C4 | N7 | C8 | N9 | 167.1° | 174.8° |
| C4 | C5 | H5 | C6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | N7 | C8 | 29.7° | 147.0° |
| C5 | C4 | N7 | HN7 | 150.3° | 33.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.3° |
| N7 | C8 | O8 | N9 | 178.4° | 179.9° |
| N7 | C8 | N9 | HN9 | 159.9° | 5.2° |
| N7 | C8 | N9 | C10 | 20.0° | 174.8° |
| HN7 | N7 | C8 | O8 | 165.6° | 174.8° |
| HN7 | N7 | C8 | N9 | 12.9° | 5.2° |
| O8 | C8 | N9 | HN9 | 18.6° | 174.9° |
| O8 | C8 | N9 | C10 | 161.4° | 5.2° |
| C8 | N9 | HN9 | C10 | 180.0° | 179.9° |
| C8 | N9 | C10 | C11 | 147.6° | 146.7° |
| C8 | N9 | C10 | C15 | 38.2° | 33.0° |
| HN9 | N9 | C10 | C11 | 32.4° | 33.4° |
| HN9 | N9 | C10 | C15 | 141.8° | 146.9° |
| N9 | C10 | C11 | C15 | 174.3° | 179.7° |
| N9 | C10 | C11 | H11 | 4.5° | 0.0° |
| N9 | C10 | C11 | C12 | 175.5° | 179.9° |
| N9 | C10 | C15 | C14 | 175.0° | 179.8° |
| N9 | C10 | C15 | H15 | 5.0° | 0.1° |
| C10 | C11 | H11 | C12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C11 | C10 | C15 | C14 | 1.1° | 0.5° |
| C11 | C10 | C15 | H15 | 178.9° | 179.8° |
| C15 | C10 | C11 | H11 | 178.8° | 179.7° |
| C15 | C10 | C11 | C12 | 1.2° | 0.2° |
| C10 | C15 | C14 | C13 | 0.4° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 179.5° | 179.7° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| C11 | C12 | H12 | C13 | 180.0° | 179.8° |
| C11 | C12 | C13 | F13 | 178.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| H12 | C12 | C13 | F13 | 2.0° | 0.1° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C13 | F13 | C14 | 178.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| F13 | C13 | C14 | C15 | 178.1° | 179.7° |
| F13 | C13 | C14 | H14 | 1.9° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.6° | 179.8° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
