WIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.45Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.39Å | |
| C1 | C4 | sing | 1.38Å | 1.54Å | Aromatic |
| C2 | S5 | sing | 1.76Å | 1.56Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.46Å | |
| N3 | S7 | sing | 1.66Å | 1.62Å | |
| C4 | C8 | doub | 1.34Å | 1.45Å | Aromatic |
| S5 | C8 | sing | 1.71Å | 1.58Å | Aromatic |
| C6 | N9 | sing | 1.35Å | 1.36Å | |
| C6 | O10 | doub | 1.22Å | 1.18Å | |
| S7 | C11 | sing | 1.76Å | 1.75Å | |
| S7 | O12 | doub | 1.42Å | 1.49Å | |
| S7 | O13 | doub | 1.42Å | 1.43Å | |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.49Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.08Å | 1.08Å | |
| N9 | H25 | sing | 0.97Å | 1.00Å | |
| N9 | H26 | sing | 0.97Å | 1.00Å | |
| CL21 | C19 | sing | 1.74Å | 1.75Å | |
| CL17 | C14 | sing | 1.74Å | 1.79Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 126.2° | 123.5° |
| C2 | C1 | C4 | 107.3° | 113.0° |
| C1 | C2 | S5 | 114.7° | 109.1° |
| C1 | C2 | C6 | 127.4° | 125.5° |
| N3 | C1 | C4 | 126.4° | 123.5° |
| C1 | N3 | S7 | 120.5° | 120.0° |
| C1 | N3 | H22 | 106.7° | 120.0° |
| C1 | C4 | C8 | 105.1° | 115.1° |
| C1 | C4 | H23 | 127.4° | 122.5° |
| S5 | C2 | C6 | 117.8° | 125.5° |
| C2 | S5 | C8 | 96.9° | 91.7° |
| C2 | C6 | N9 | 126.9° | 120.0° |
| C2 | C6 | O10 | 125.1° | 120.0° |
| N3 | S7 | C11 | 107.8° | 107.3° |
| N3 | S7 | O12 | 102.0° | 106.4° |
| N3 | S7 | O13 | 120.5° | 106.4° |
| S7 | N3 | H22 | 106.6° | 120.0° |
| C4 | C8 | S5 | 115.8° | 111.2° |
| C8 | C4 | H23 | 127.4° | 122.5° |
| C4 | C8 | H24 | 122.1° | 124.4° |
| S5 | C8 | H24 | 122.1° | 124.4° |
| N9 | C6 | O10 | 108.0° | 120.0° |
| C6 | N9 | H25 | 120.0° | 120.0° |
| C6 | N9 | H26 | 120.0° | 120.0° |
| C11 | S7 | O12 | 104.6° | 106.4° |
| C11 | S7 | O13 | 114.0° | 106.4° |
| S7 | C11 | C14 | 118.9° | 120.0° |
| S7 | C11 | C15 | 121.4° | 120.0° |
| O12 | S7 | O13 | 106.0° | 123.2° |
| C14 | C11 | C15 | 119.5° | 120.0° |
| C11 | C14 | C16 | 117.1° | 120.0° |
| C11 | C14 | CL17 | 123.8° | 120.0° |
| C11 | C15 | C18 | 123.9° | 120.1° |
| C11 | C15 | H27 | 118.0° | 120.0° |
| C14 | C16 | C19 | 123.1° | 120.0° |
| C14 | C16 | H28 | 118.5° | 120.0° |
| C16 | C14 | CL17 | 119.1° | 120.0° |
| C15 | C18 | C19 | 117.7° | 120.0° |
| C15 | C18 | C20 | 120.2° | 120.0° |
| C18 | C15 | H27 | 118.0° | 120.0° |
| C16 | C19 | C18 | 118.6° | 120.0° |
| C19 | C16 | H28 | 118.4° | 120.0° |
| C16 | C19 | CL21 | 120.9° | 120.1° |
| C19 | C18 | C20 | 122.1° | 120.0° |
| C18 | C19 | CL21 | 120.5° | 120.0° |
| C18 | C20 | H29 | 109.5° | 109.5° |
| C18 | C20 | H31 | 109.5° | 109.5° |
| C18 | C20 | H30 | 109.5° | 109.4° |
| H29 | C20 | H31 | 109.5° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H31 | C20 | H30 | 109.5° | 109.4° |
| H25 | N9 | H26 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 179.8° | 179.7° |
| C1 | C2 | S5 | C6 | 177.3° | 180.0° |
| C2 | C1 | N3 | S7 | 162.8° | 146.7° |
| C2 | C1 | C4 | C8 | 0.1° | 0.0° |
| C1 | C2 | S5 | C8 | 3.1° | 0.3° |
| C1 | C2 | C6 | N9 | 4.3° | 180.0° |
| C1 | C2 | C6 | O10 | 179.2° | 0.0° |
| C2 | C1 | N3 | H22 | 41.3° | 33.4° |
| C2 | C1 | C4 | H23 | 179.9° | 179.9° |
| N3 | C1 | C2 | S5 | 177.8° | 180.0° |
| N3 | C1 | C2 | C6 | 0.8° | 0.1° |
| C1 | N3 | S7 | H22 | 121.5° | 179.9° |
| N3 | C1 | C4 | C8 | 180.0° | 179.8° |
| C1 | N3 | S7 | C11 | 100.9° | 66.4° |
| C1 | N3 | S7 | O12 | 149.3° | 47.2° |
| C1 | N3 | S7 | O13 | 32.4° | 179.9° |
| N3 | C1 | C4 | H23 | 0.0° | 0.3° |
| C4 | C1 | C2 | S5 | 2.0° | 0.3° |
| C4 | C1 | C2 | C6 | 179.1° | 179.7° |
| C4 | C1 | N3 | S7 | 17.4° | 33.5° |
| C1 | C4 | C8 | H23 | 180.0° | 179.9° |
| C1 | C4 | C8 | S5 | 2.3° | 0.2° |
| C4 | C1 | N3 | H22 | 138.9° | 146.3° |
| C1 | C4 | C8 | H24 | 177.7° | 180.0° |
| C2 | S5 | C8 | C4 | 3.2° | 0.3° |
| S5 | C2 | C6 | N9 | 178.7° | 0.0° |
| S5 | C2 | C6 | O10 | 2.3° | 180.0° |
| C2 | S5 | C8 | H24 | 176.8° | 179.9° |
| C6 | C2 | S5 | C8 | 179.6° | 179.6° |
| C2 | C6 | N9 | O10 | 177.0° | 180.0° |
| C2 | C6 | N9 | H25 | 177.0° | 0.0° |
| C2 | C6 | N9 | H26 | 3.0° | 180.0° |
| N3 | S7 | C11 | O12 | 108.0° | 113.6° |
| N3 | S7 | C11 | O13 | 136.6° | 113.5° |
| N3 | S7 | O12 | O13 | 126.9° | 122.9° |
| N3 | S7 | C11 | C14 | 164.5° | 64.0° |
| N3 | S7 | C11 | C15 | 10.3° | 115.7° |
| C4 | C8 | S5 | H24 | 180.0° | 179.8° |
| S5 | C8 | C4 | H23 | 177.7° | 179.7° |
| C6 | N9 | H25 | H26 | 180.0° | 180.0° |
| O10 | C6 | N9 | H25 | 0.0° | 180.0° |
| O10 | C6 | N9 | H26 | 180.0° | 0.0° |
| C11 | S7 | O12 | O13 | 120.8° | 123.0° |
| S7 | C11 | C14 | C15 | 174.9° | 179.7° |
| S7 | C11 | C14 | C16 | 176.9° | 179.7° |
| S7 | C11 | C15 | C18 | 177.3° | 179.7° |
| S7 | C11 | C15 | H27 | 2.7° | 0.3° |
| C11 | S7 | N3 | H22 | 20.7° | 113.5° |
| S7 | C11 | C14 | CL17 | 3.4° | 0.3° |
| O12 | S7 | C11 | C14 | 56.5° | 177.5° |
| O12 | S7 | C11 | C15 | 118.3° | 2.2° |
| O12 | S7 | N3 | H22 | 89.1° | 133.0° |
| O13 | S7 | C11 | C14 | 58.9° | 49.5° |
| O13 | S7 | C11 | C15 | 126.3° | 130.8° |
| O13 | S7 | N3 | H22 | 154.0° | 0.1° |
| C11 | C14 | C16 | CL17 | 179.7° | 180.0° |
| C14 | C11 | C15 | C18 | 2.5° | 0.0° |
| C11 | C14 | C16 | C19 | 1.2° | 0.0° |
| C14 | C11 | C15 | H27 | 177.5° | 180.0° |
| C11 | C14 | C16 | H28 | 178.8° | 180.0° |
| C15 | C11 | C14 | C16 | 2.1° | 0.0° |
| C11 | C15 | C18 | H27 | 180.0° | 180.0° |
| C11 | C15 | C18 | C19 | 1.9° | 0.0° |
| C11 | C15 | C18 | C20 | 179.7° | 180.0° |
| C15 | C11 | C14 | CL17 | 178.2° | 180.0° |
| C14 | C16 | C19 | H28 | 180.0° | 180.0° |
| C14 | C16 | C19 | C18 | 0.6° | 0.0° |
| C14 | C16 | C19 | CL21 | 177.8° | 180.0° |
| C15 | C18 | C19 | C16 | 0.8° | 0.0° |
| C15 | C18 | C19 | C20 | 178.5° | 179.9° |
| C15 | C18 | C20 | H29 | 89.2° | 90.0° |
| C15 | C18 | C20 | H31 | 150.8° | 150.0° |
| C15 | C18 | C20 | H30 | 30.7° | 30.0° |
| C15 | C18 | C19 | CL21 | 177.6° | 180.0° |
| C16 | C19 | C18 | CL21 | 178.4° | 179.9° |
| C16 | C19 | C18 | C20 | 179.3° | 180.0° |
| C19 | C16 | C14 | CL17 | 179.1° | 180.0° |
| C19 | C18 | C15 | H27 | 178.1° | 180.0° |
| C18 | C19 | C16 | H28 | 179.4° | 180.0° |
| C19 | C18 | C20 | H29 | 89.2° | 90.0° |
| C19 | C18 | C20 | H31 | 30.8° | 30.1° |
| C19 | C18 | C20 | H30 | 150.8° | 150.0° |
| C20 | C18 | C15 | H27 | 0.4° | 0.0° |
| C18 | C20 | H29 | H31 | 120.0° | 120.0° |
| C18 | C20 | H29 | H30 | 120.0° | 120.0° |
| C18 | C20 | H31 | H30 | 120.0° | 119.9° |
| C20 | C18 | C19 | CL21 | 0.9° | 0.1° |
| H28 | C16 | C19 | CL21 | 2.2° | 0.0° |
| H28 | C16 | C14 | CL17 | 0.9° | 0.0° |
| H29 | C20 | H31 | H30 | 120.0° | 120.0° |
| H23 | C4 | C8 | H24 | 2.3° | 0.1° |
