WZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| O1 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 120.1° | 119.9° |
| C6 | C1 | C2 | 120.1° | 120.0° |
| C1 | C6 | H5 | 120.1° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C4 | C3 | C2 | 118.6° | 120.0° |
| C4 | C3 | C7 | 120.7° | 120.0° |
| C3 | C4 | H3 | 119.6° | 120.0° |
| C2 | C3 | C7 | 120.7° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C3 | C7 | C8 | 113.1° | 109.5° |
| C3 | C7 | H6 | 108.6° | 109.5° |
| C3 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | N1 | 109.1° | 109.5° |
| C8 | C7 | H6 | 108.6° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 109.6° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C8 | N1 | C9 | 118.5° | 111.0° |
| N1 | C8 | H8 | 109.6° | 109.5° |
| N1 | C8 | H9 | 109.6° | 109.5° |
| C8 | N1 | H23 | 107.2° | 111.0° |
| N1 | C9 | C10 | 113.8° | 109.4° |
| N1 | C9 | C13 | 107.0° | 109.4° |
| N1 | C9 | H11 | 108.5° | 109.4° |
| C9 | N1 | H23 | 107.2° | 111.0° |
| C9 | C10 | C11 | 107.9° | 109.3° |
| C10 | C9 | C13 | 111.8° | 109.6° |
| C10 | C9 | H11 | 108.0° | 109.5° |
| C9 | C10 | H13 | 109.9° | 109.5° |
| C9 | C10 | H12 | 109.8° | 109.5° |
| C10 | C11 | N2 | 107.8° | 108.8° |
| C10 | C11 | H14 | 109.9° | 109.6° |
| C10 | C11 | H15 | 109.9° | 109.7° |
| C11 | C10 | H13 | 109.8° | 109.5° |
| C11 | C10 | H12 | 109.9° | 109.5° |
| C9 | C13 | C12 | 111.7° | 109.3° |
| C13 | C9 | H11 | 107.6° | 109.5° |
| C9 | C13 | H18 | 108.9° | 109.5° |
| C9 | C13 | H19 | 108.9° | 109.5° |
| C11 | N2 | C12 | 113.1° | 118.8° |
| C11 | N2 | C14 | 122.4° | 120.6° |
| N2 | C11 | H14 | 109.9° | 109.6° |
| N2 | C11 | H15 | 109.9° | 109.5° |
| C13 | C12 | N2 | 108.3° | 108.8° |
| C13 | C12 | H17 | 109.7° | 109.6° |
| C13 | C12 | H16 | 109.7° | 109.6° |
| C12 | C13 | H18 | 108.9° | 109.4° |
| C12 | C13 | H19 | 108.9° | 109.5° |
| C12 | N2 | C14 | 124.4° | 120.6° |
| N2 | C12 | H17 | 109.8° | 109.6° |
| N2 | C12 | H16 | 109.8° | 109.7° |
| N2 | C14 | O1 | 120.3° | 119.9° |
| N2 | C14 | C15 | 118.9° | 120.0° |
| O1 | C14 | C15 | 120.8° | 120.0° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H17 | C12 | H16 | 109.5° | 109.6° |
| H18 | C13 | H19 | 109.5° | 109.6° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H22 | 109.4° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H3 | 179.8° | 179.7° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.6° |
| C1 | C6 | C5 | H4 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C5 | C4 | C3 | C7 | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C7 | 179.7° | 179.5° |
| C2 | C1 | C6 | H5 | 179.8° | 179.7° |
| C4 | C3 | C2 | C7 | 179.5° | 179.9° |
| C4 | C3 | C7 | C8 | 91.2° | 90.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C7 | H6 | 29.4° | 30.0° |
| C4 | C3 | C7 | H7 | 148.3° | 150.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C7 | C8 | 89.3° | 90.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C2 | C3 | C7 | H6 | 150.1° | 150.0° |
| C2 | C3 | C7 | H7 | 31.2° | 30.1° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C3 | C7 | C8 | H6 | 120.5° | 120.0° |
| C3 | C7 | C8 | H7 | 120.5° | 120.0° |
| C3 | C7 | C8 | N1 | 167.9° | 180.0° |
| C7 | C3 | C4 | H3 | 0.3° | 0.1° |
| C3 | C7 | H6 | H7 | 118.3° | 120.0° |
| C3 | C7 | C8 | H8 | 47.9° | 60.0° |
| C3 | C7 | C8 | H9 | 72.2° | 60.0° |
| C7 | C3 | C2 | H2 | 0.3° | 0.0° |
| C7 | C8 | N1 | H8 | 119.9° | 120.0° |
| C7 | C8 | N1 | H9 | 119.9° | 120.0° |
| C7 | C8 | N1 | C9 | 75.2° | 180.0° |
| C8 | C7 | H6 | H7 | 118.4° | 120.0° |
| C7 | C8 | H8 | H9 | 120.2° | 120.0° |
| C7 | C8 | N1 | H23 | 46.1° | 56.0° |
| C8 | N1 | C9 | H23 | 121.3° | 123.9° |
| C8 | N1 | C9 | C10 | 61.0° | 84.9° |
| C8 | N1 | C9 | C13 | 175.1° | 155.0° |
| N1 | C8 | C7 | H6 | 71.6° | 60.0° |
| N1 | C8 | C7 | H7 | 47.3° | 60.0° |
| N1 | C8 | H8 | H9 | 120.2° | 120.0° |
| C8 | N1 | C9 | H11 | 59.2° | 35.0° |
| N1 | C9 | C10 | C13 | 121.3° | 120.0° |
| N1 | C9 | C10 | H11 | 120.5° | 119.9° |
| N1 | C9 | C10 | C11 | 177.4° | 178.6° |
| N1 | C9 | C13 | H11 | 116.4° | 120.0° |
| N1 | C9 | C13 | C12 | 177.4° | 178.6° |
| C9 | N1 | C8 | H8 | 164.8° | 60.0° |
| C9 | N1 | C8 | H9 | 44.7° | 60.0° |
| N1 | C9 | C10 | H13 | 57.6° | 58.7° |
| N1 | C9 | C10 | H12 | 62.9° | 61.4° |
| N1 | C9 | C13 | H18 | 62.2° | 58.7° |
| N1 | C9 | C13 | H19 | 57.1° | 61.4° |
| C9 | C10 | C11 | H13 | 119.8° | 120.0° |
| C9 | C10 | C11 | H12 | 119.8° | 120.0° |
| C10 | C9 | C13 | H11 | 118.4° | 120.0° |
| C9 | C10 | C11 | N2 | 61.4° | 54.6° |
| C10 | C9 | C13 | C12 | 52.3° | 61.4° |
| C9 | C10 | C11 | H14 | 178.8° | 174.4° |
| C9 | C10 | C11 | H15 | 58.3° | 65.2° |
| C9 | C10 | H13 | H12 | 120.7° | 120.1° |
| C10 | C9 | C13 | H18 | 172.6° | 178.7° |
| C10 | C9 | C13 | H19 | 68.1° | 58.6° |
| C10 | C9 | N1 | H23 | 177.7° | 151.1° |
| C11 | C10 | C9 | C13 | 56.0° | 61.4° |
| C10 | C11 | N2 | H14 | 119.7° | 119.8° |
| C10 | C11 | N2 | H15 | 119.7° | 119.9° |
| C10 | C11 | N2 | C12 | 66.4° | 53.5° |
| C10 | C11 | N2 | C14 | 110.0° | 126.4° |
| C10 | C11 | H14 | H15 | 120.8° | 120.5° |
| C11 | C10 | C9 | H11 | 62.2° | 58.7° |
| C11 | C10 | H13 | H12 | 120.7° | 120.0° |
| C9 | C13 | C12 | H18 | 120.3° | 120.0° |
| C9 | C13 | C12 | H19 | 120.3° | 119.9° |
| C9 | C13 | C12 | N2 | 51.8° | 54.6° |
| C13 | C9 | C10 | H13 | 63.7° | 178.7° |
| C13 | C9 | C10 | H12 | 175.8° | 58.6° |
| C9 | C13 | C12 | H17 | 68.0° | 65.1° |
| C9 | C13 | C12 | H16 | 171.6° | 174.5° |
| C9 | C13 | H18 | H19 | 119.0° | 120.1° |
| C13 | C9 | N1 | H23 | 53.8° | 31.1° |
| C11 | N2 | C12 | C13 | 60.7° | 53.6° |
| C11 | N2 | C12 | C14 | 176.3° | 179.9° |
| C11 | N2 | C14 | O1 | 10.9° | 0.1° |
| C11 | N2 | C14 | C15 | 166.5° | 180.0° |
| N2 | C11 | H14 | H15 | 120.8° | 120.2° |
| N2 | C11 | C10 | H13 | 58.3° | 174.6° |
| N2 | C11 | C10 | H12 | 178.8° | 65.4° |
| C11 | N2 | C12 | H17 | 59.1° | 66.2° |
| C11 | N2 | C12 | H16 | 179.5° | 173.4° |
| C13 | C12 | N2 | H17 | 119.8° | 119.8° |
| C13 | C12 | N2 | H16 | 119.8° | 119.8° |
| C13 | C12 | N2 | C14 | 115.7° | 126.3° |
| C12 | C13 | C9 | H11 | 66.1° | 58.7° |
| C13 | C12 | H17 | H16 | 120.5° | 120.3° |
| C12 | C13 | H18 | H19 | 119.0° | 120.1° |
| C12 | N2 | C14 | O1 | 173.1° | 180.0° |
| C12 | N2 | C14 | C15 | 9.5° | 0.1° |
| C12 | N2 | C11 | H14 | 173.8° | 173.4° |
| C12 | N2 | C11 | H15 | 53.3° | 66.4° |
| N2 | C12 | H17 | H16 | 120.5° | 120.4° |
| N2 | C12 | C13 | H18 | 172.2° | 174.6° |
| N2 | C12 | C13 | H19 | 68.5° | 65.3° |
| N2 | C14 | O1 | C15 | 177.4° | 180.0° |
| C14 | N2 | C11 | H14 | 9.7° | 6.5° |
| C14 | N2 | C11 | H15 | 130.3° | 113.7° |
| C14 | N2 | C12 | H17 | 124.5° | 113.9° |
| C14 | N2 | C12 | H16 | 4.2° | 6.5° |
| N2 | C14 | C15 | H20 | 177.4° | 90.0° |
| N2 | C14 | C15 | H21 | 62.6° | 150.0° |
| N2 | C14 | C15 | H22 | 57.4° | 30.0° |
| O1 | C14 | C15 | H20 | 0.0° | 90.0° |
| O1 | C14 | C15 | H21 | 120.0° | 30.0° |
| O1 | C14 | C15 | H22 | 120.0° | 150.0° |
| C14 | C15 | H20 | H21 | 120.0° | 120.0° |
| C14 | C15 | H20 | H22 | 120.0° | 120.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.3° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H5 | C6 | C1 | H1 | 0.2° | 0.0° |
| H14 | C11 | C10 | H13 | 61.4° | 65.6° |
| H14 | C11 | C10 | H12 | 59.1° | 54.4° |
| H15 | C11 | C10 | H13 | 178.1° | 54.8° |
| H15 | C11 | C10 | H12 | 61.4° | 174.8° |
| H6 | C7 | C8 | H8 | 168.5° | 60.0° |
| H6 | C7 | C8 | H9 | 48.4° | 180.0° |
| H7 | C7 | C8 | H8 | 72.6° | 180.0° |
| H7 | C7 | C8 | H9 | 167.3° | 60.0° |
| H8 | C8 | N1 | H23 | 73.9° | 176.1° |
| H9 | C8 | N1 | H23 | 166.0° | 64.0° |
| H11 | C9 | C10 | H13 | 178.1° | 61.3° |
| H11 | C9 | C10 | H12 | 57.6° | 178.6° |
| H11 | C9 | C13 | H18 | 54.2° | 61.2° |
| H11 | C9 | C13 | H19 | 173.5° | 178.6° |
| H11 | C9 | N1 | H23 | 62.1° | 88.9° |
| H17 | C12 | C13 | H18 | 52.3° | 54.8° |
| H17 | C12 | C13 | H19 | 171.6° | 174.9° |
| H16 | C12 | C13 | H18 | 68.0° | 65.5° |
| H16 | C12 | C13 | H19 | 51.3° | 54.6° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H20 | C15 | H21 | H22 | 119.9° | 120.0° |
