WIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N2 | doub | 1.22Å | 1.22Å | |
| N2 | O2 | sing | 1.22Å | 1.22Å | |
| N2 | C14 | sing | 1.48Å | 1.46Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C8 | S | sing | 1.75Å | 1.75Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C6 | sing | 1.39Å | 1.41Å | |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N2 | O2 | 123.7° | 120.0° |
| O3 | N2 | C14 | 118.2° | 120.0° |
| O2 | N2 | C14 | 118.1° | 120.0° |
| N2 | C14 | C15 | 118.4° | 119.6° |
| N2 | C14 | C13 | 118.8° | 119.6° |
| C14 | C15 | C10 | 119.2° | 120.5° |
| C15 | C14 | C13 | 122.7° | 120.7° |
| C14 | C15 | H11 | 120.4° | 119.8° |
| C15 | C10 | C9 | 131.4° | 128.8° |
| C15 | C10 | C11 | 118.4° | 118.6° |
| C10 | C15 | H11 | 120.4° | 119.8° |
| C14 | C13 | C12 | 118.8° | 120.2° |
| C14 | C13 | H10 | 120.6° | 119.9° |
| C9 | C10 | C11 | 109.9° | 112.6° |
| C10 | C9 | C8 | 114.4° | 115.6° |
| C10 | C9 | H2 | 122.8° | 122.2° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C10 | C11 | S | 112.4° | 109.5° |
| C13 | C12 | C11 | 119.8° | 120.2° |
| C13 | C12 | H9 | 120.1° | 119.9° |
| C12 | C13 | H10 | 120.6° | 119.9° |
| C9 | C8 | S | 112.7° | 110.7° |
| C9 | C8 | C7 | 130.4° | 124.6° |
| C8 | C9 | H2 | 122.8° | 122.2° |
| C12 | C11 | S | 126.3° | 130.6° |
| C11 | C12 | H9 | 120.1° | 119.9° |
| C11 | S | C8 | 90.5° | 91.6° |
| S | C8 | C7 | 115.7° | 124.7° |
| C8 | C7 | O1 | 120.6° | 120.0° |
| C8 | C7 | N1 | 113.4° | 120.0° |
| O1 | C7 | N1 | 125.6° | 120.0° |
| C7 | N1 | C6 | 126.6° | 120.0° |
| C7 | N1 | H1 | 116.7° | 120.0° |
| N1 | C6 | C1 | 121.0° | 120.1° |
| N1 | C6 | C5 | 118.7° | 120.2° |
| C6 | N1 | H1 | 116.7° | 120.0° |
| N | C | O | 122.6° | 120.0° |
| N | C | C1 | 117.9° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| O | C | C1 | 119.5° | 120.0° |
| C | C1 | C6 | 123.7° | 120.2° |
| C | C1 | C2 | 117.2° | 120.2° |
| C1 | C6 | C5 | 119.8° | 119.7° |
| C6 | C1 | C2 | 119.1° | 119.6° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C2 | H6 | 119.9° | 120.1° |
| C5 | C4 | C3 | 120.4° | 120.4° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C2 | C3 | C4 | 120.5° | 120.3° |
| C2 | C3 | H5 | 119.8° | 119.8° |
| C3 | C2 | H6 | 119.9° | 120.0° |
| C3 | C4 | H4 | 119.8° | 119.8° |
| C4 | C3 | H5 | 119.7° | 119.8° |
| H7 | N | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N2 | O2 | C14 | 179.2° | 180.0° |
| O3 | N2 | C14 | C15 | 3.9° | 0.0° |
| O3 | N2 | C14 | C13 | 179.8° | 180.0° |
| O2 | N2 | C14 | C15 | 175.3° | 180.0° |
| O2 | N2 | C14 | C13 | 0.6° | 0.0° |
| N2 | C14 | C15 | C13 | 175.7° | 180.0° |
| N2 | C14 | C15 | C10 | 172.8° | 179.9° |
| N2 | C14 | C13 | C12 | 174.1° | 180.0° |
| N2 | C14 | C13 | H10 | 5.9° | 0.0° |
| N2 | C14 | C15 | H11 | 7.2° | 0.0° |
| C14 | C15 | C10 | H11 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 171.8° | 180.0° |
| C14 | C15 | C10 | C11 | 1.5° | 0.1° |
| C15 | C14 | C13 | C12 | 1.6° | 0.0° |
| C15 | C14 | C13 | H10 | 178.4° | 180.0° |
| C10 | C15 | C14 | C13 | 2.9° | 0.1° |
| C15 | C10 | C9 | C11 | 173.8° | 179.9° |
| C15 | C10 | C9 | C8 | 171.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.9° | 0.0° |
| C15 | C10 | C11 | S | 174.2° | 179.9° |
| C15 | C10 | C9 | H2 | 8.5° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.0° |
| C14 | C13 | C12 | H9 | 179.1° | 180.0° |
| C13 | C14 | C15 | H11 | 177.1° | 180.0° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 175.6° | 180.0° |
| C9 | C10 | C11 | S | 0.5° | 0.0° |
| C10 | C9 | C8 | S | 2.9° | 0.1° |
| C10 | C9 | C8 | C7 | 164.2° | 179.7° |
| C9 | C10 | C15 | H11 | 8.2° | 0.0° |
| C10 | C11 | C12 | C13 | 2.2° | 0.0° |
| C11 | C10 | C9 | C8 | 2.2° | 0.0° |
| C10 | C11 | C12 | S | 174.4° | 180.0° |
| C10 | C11 | S | C8 | 0.8° | 0.0° |
| C11 | C10 | C9 | H2 | 177.8° | 180.0° |
| C10 | C11 | C12 | H9 | 177.8° | 180.0° |
| C11 | C10 | C15 | H11 | 178.4° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | S | 172.2° | 180.0° |
| C9 | C8 | S | C11 | 2.1° | 0.0° |
| C9 | C8 | S | C7 | 169.1° | 179.8° |
| C9 | C8 | C7 | O1 | 13.3° | 0.2° |
| C9 | C8 | C7 | N1 | 159.7° | 179.7° |
| C12 | C11 | S | C8 | 174.0° | 180.0° |
| C11 | C12 | C13 | H10 | 179.1° | 179.9° |
| C11 | S | C8 | C7 | 167.0° | 179.7° |
| S | C11 | C12 | H9 | 7.8° | 0.0° |
| S | C8 | C7 | O1 | 179.9° | 180.0° |
| S | C8 | C7 | N1 | 7.1° | 0.0° |
| S | C8 | C9 | H2 | 177.1° | 180.0° |
| C8 | C7 | O1 | N1 | 172.1° | 180.0° |
| C8 | C7 | N1 | C6 | 113.5° | 174.4° |
| C8 | C7 | N1 | H1 | 66.5° | 5.3° |
| C7 | C8 | C9 | H2 | 15.8° | 0.3° |
| O1 | C7 | N1 | C6 | 59.1° | 5.6° |
| O1 | C7 | N1 | H1 | 120.9° | 174.7° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C1 | 63.5° | 154.8° |
| C7 | N1 | C6 | C5 | 108.4° | 25.2° |
| N1 | C6 | C1 | C | 7.1° | 0.3° |
| N1 | C6 | C1 | C5 | 171.9° | 180.0° |
| N1 | C6 | C1 | C2 | 170.2° | 180.0° |
| N1 | C6 | C5 | C4 | 169.5° | 180.0° |
| N1 | C6 | C5 | H3 | 10.5° | 0.0° |
| N | C | O | C1 | 179.1° | 179.9° |
| N | C | C1 | C6 | 49.7° | 174.5° |
| N | C | C1 | C2 | 132.9° | 5.3° |
| C | N | H7 | H8 | 180.0° | 179.9° |
| O | C | C1 | C6 | 129.4° | 5.6° |
| O | C | C1 | C2 | 47.9° | 174.6° |
| O | C | N | H7 | 0.0° | 180.0° |
| O | C | N | H8 | 180.0° | 0.1° |
| C | C1 | C6 | C2 | 177.3° | 179.8° |
| C | C1 | C6 | C5 | 179.0° | 179.7° |
| C | C1 | C2 | C3 | 177.2° | 179.7° |
| C | C1 | C2 | H6 | 2.8° | 0.2° |
| C1 | C | N | H7 | 179.2° | 0.1° |
| C1 | C | N | H8 | 0.9° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | N1 | H1 | 116.5° | 25.5° |
| C1 | C6 | C5 | H3 | 177.4° | 180.0° |
| C6 | C1 | C2 | H6 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.7° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.4° | 0.1° |
| C5 | C6 | N1 | H1 | 71.5° | 154.5° |
| C6 | C5 | C4 | H4 | 178.6° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.1° |
| C1 | C2 | C3 | H5 | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H5 | 179.4° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 178.6° | 180.0° |
| C4 | C3 | C2 | H6 | 178.5° | 179.9° |
| H3 | C5 | C4 | H4 | 1.4° | 0.1° |
| H4 | C4 | C3 | H5 | 0.6° | 0.0° |
| H5 | C3 | C2 | H6 | 1.5° | 0.1° |
| H9 | C12 | C13 | H10 | 0.9° | 0.1° |
