WZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C17 | doub | 1.33Å | 1.31Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C23 | O1 | sing | 1.36Å | 1.35Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| N2 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.83Å | |
| C12 | C13 | doub | 1.33Å | 1.36Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 119.3° | 119.7° |
| C20 | C21 | C22 | 119.3° | 121.2° |
| C21 | C20 | H9 | 120.3° | 120.2° |
| C20 | C21 | H10 | 120.3° | 119.4° |
| C20 | C19 | C18 | 119.6° | 122.1° |
| C20 | C19 | C24 | 121.5° | 119.3° |
| C19 | C20 | H9 | 120.4° | 120.1° |
| C19 | C18 | N3 | 121.8° | 119.9° |
| C18 | C19 | C24 | 118.9° | 118.6° |
| C19 | C18 | H13 | 119.1° | 120.0° |
| C18 | N3 | C17 | 120.5° | 122.8° |
| N3 | C18 | H13 | 119.1° | 120.1° |
| C21 | C22 | C23 | 121.1° | 120.9° |
| C22 | C21 | H10 | 120.4° | 119.4° |
| C21 | C22 | H11 | 119.5° | 119.5° |
| C19 | C24 | C23 | 118.2° | 119.5° |
| C19 | C24 | C16 | 117.6° | 118.2° |
| N3 | C17 | C16 | 122.2° | 121.9° |
| N3 | C17 | H8 | 118.9° | 119.1° |
| C1 | N1 | C2 | 119.0° | 120.0° |
| C1 | N1 | C3 | 121.5° | 120.0° |
| N1 | C1 | H20 | 109.5° | 109.5° |
| N1 | C1 | H21 | 109.5° | 109.5° |
| N1 | C1 | H22 | 109.4° | 109.5° |
| C22 | C23 | C24 | 120.6° | 119.4° |
| C22 | C23 | O1 | 116.0° | 120.3° |
| C23 | C22 | H11 | 119.5° | 119.5° |
| C23 | C24 | C16 | 124.2° | 122.3° |
| C24 | C23 | O1 | 123.4° | 120.3° |
| C24 | C16 | C17 | 119.0° | 118.7° |
| C24 | C16 | C15 | 124.8° | 120.6° |
| C17 | C16 | C15 | 116.2° | 120.7° |
| C16 | C17 | H8 | 118.9° | 119.1° |
| C23 | O1 | H12 | 109.5° | 114.0° |
| C16 | C15 | C14 | 110.5° | 109.5° |
| C16 | C15 | H6 | 109.2° | 109.5° |
| C16 | C15 | H7 | 109.2° | 109.5° |
| C2 | N1 | C3 | 119.4° | 120.0° |
| N1 | C2 | H17 | 109.5° | 109.5° |
| N1 | C2 | H18 | 109.5° | 109.4° |
| N1 | C2 | H19 | 109.5° | 109.4° |
| N1 | C3 | C6 | 120.9° | 120.0° |
| N1 | C3 | C4 | 121.9° | 120.0° |
| C15 | C14 | N2 | 120.2° | 120.0° |
| C15 | C14 | O2 | 118.5° | 120.0° |
| C14 | C15 | H6 | 109.2° | 109.4° |
| C14 | C15 | H7 | 109.2° | 109.4° |
| C6 | C3 | C4 | 117.1° | 120.0° |
| C3 | C6 | C7 | 121.6° | 120.0° |
| C3 | C6 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H1 | 119.5° | 120.1° |
| C6 | C7 | C8 | 121.7° | 120.0° |
| C7 | C6 | H3 | 119.2° | 120.0° |
| C6 | C7 | H4 | 119.2° | 120.0° |
| C4 | C5 | C8 | 121.7° | 120.0° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C7 | C8 | C5 | 116.8° | 120.0° |
| C7 | C8 | N2 | 121.6° | 120.0° |
| C8 | C7 | H4 | 119.1° | 120.0° |
| C5 | C8 | N2 | 121.6° | 120.0° |
| C8 | C5 | H2 | 119.2° | 120.0° |
| C8 | N2 | C14 | 125.5° | 120.0° |
| C8 | N2 | C9 | 112.6° | 120.0° |
| N2 | C14 | O2 | 121.2° | 120.0° |
| C14 | N2 | C9 | 121.9° | 120.0° |
| N2 | C9 | C10 | 105.4° | 109.5° |
| N2 | C9 | H14 | 110.5° | 109.5° |
| N2 | C9 | H15 | 110.5° | 109.5° |
| C9 | C10 | C11 | 133.1° | 125.2° |
| C9 | C10 | S1 | 117.8° | 125.2° |
| C10 | C9 | H14 | 110.5° | 109.5° |
| C10 | C9 | H15 | 110.5° | 109.5° |
| C10 | C11 | C12 | 110.7° | 114.9° |
| C11 | C10 | S1 | 109.1° | 109.6° |
| C10 | C11 | H16 | 124.7° | 122.5° |
| C11 | C12 | CL1 | 120.6° | 122.6° |
| C11 | C12 | C13 | 119.2° | 114.9° |
| C12 | C11 | H16 | 124.6° | 122.6° |
| C10 | S1 | C13 | 95.7° | 91.0° |
| CL1 | C12 | C13 | 120.2° | 122.6° |
| C12 | C13 | S1 | 105.2° | 109.6° |
| C12 | C13 | H5 | 127.4° | 125.1° |
| S1 | C13 | H5 | 127.3° | 125.2° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H17 | C2 | H19 | 109.4° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
| H20 | C1 | H22 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 178.9° | 180.0° |
| C20 | C21 | C22 | H10 | 180.0° | 179.8° |
| C21 | C20 | C19 | C24 | 0.7° | 0.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H11 | 179.8° | 180.0° |
| C20 | C19 | C18 | C24 | 179.6° | 180.0° |
| C20 | C19 | C18 | N3 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.2° |
| C20 | C19 | C24 | C23 | 0.1° | 0.1° |
| C20 | C19 | C24 | C16 | 179.6° | 180.0° |
| C19 | C20 | C21 | H10 | 179.3° | 180.0° |
| C20 | C19 | C18 | H13 | 0.1° | 0.0° |
| C19 | C18 | N3 | H13 | 180.0° | 180.0° |
| C19 | C18 | N3 | C17 | 0.7° | 0.0° |
| C18 | C19 | C24 | C23 | 179.4° | 180.0° |
| C18 | C19 | C24 | C16 | 0.8° | 0.0° |
| C18 | C19 | C20 | H9 | 1.2° | 0.1° |
| N3 | C18 | C19 | C24 | 0.6° | 0.0° |
| C18 | N3 | C17 | C16 | 1.1° | 0.0° |
| C18 | N3 | C17 | H8 | 179.0° | 179.9° |
| C21 | C22 | C23 | H11 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C21 | C22 | C23 | O1 | 178.3° | 179.9° |
| C22 | C21 | C20 | H9 | 179.3° | 179.9° |
| C19 | C24 | C23 | C22 | 0.4° | 0.0° |
| C19 | C24 | C23 | C16 | 179.7° | 180.0° |
| C19 | C24 | C16 | C17 | 1.1° | 0.0° |
| C19 | C24 | C23 | O1 | 178.2° | 180.0° |
| C19 | C24 | C16 | C15 | 179.2° | 180.0° |
| C24 | C19 | C20 | H9 | 179.3° | 179.9° |
| C24 | C19 | C18 | H13 | 179.4° | 180.0° |
| N3 | C17 | C16 | C24 | 1.3° | 0.0° |
| N3 | C17 | C16 | H8 | 180.0° | 179.9° |
| N3 | C17 | C16 | C15 | 179.5° | 180.0° |
| C17 | N3 | C18 | H13 | 179.3° | 180.0° |
| C1 | N1 | C2 | C3 | 175.5° | 179.6° |
| C1 | N1 | C3 | C6 | 168.5° | 179.7° |
| C1 | N1 | C3 | C4 | 15.3° | 0.3° |
| C1 | N1 | C2 | H17 | 180.0° | 89.7° |
| C1 | N1 | C2 | H18 | 60.0° | 30.4° |
| C1 | N1 | C2 | H19 | 60.0° | 150.3° |
| N1 | C1 | H20 | H21 | 120.0° | 120.0° |
| N1 | C1 | H20 | H22 | 120.0° | 120.0° |
| N1 | C1 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | O1 | 178.6° | 180.0° |
| C22 | C23 | C24 | C16 | 179.8° | 180.0° |
| C23 | C22 | C21 | H10 | 179.8° | 179.9° |
| C22 | C23 | O1 | H12 | 180.0° | 90.0° |
| C23 | C24 | C16 | C17 | 179.1° | 180.0° |
| C23 | C24 | C16 | C15 | 1.0° | 0.0° |
| C24 | C23 | C22 | H11 | 179.6° | 179.9° |
| C24 | C23 | O1 | H12 | 1.3° | 90.0° |
| C24 | C16 | C17 | C15 | 178.2° | 180.0° |
| C16 | C24 | C23 | O1 | 1.5° | 0.1° |
| C24 | C16 | C15 | C14 | 67.5° | 79.8° |
| C24 | C16 | C15 | H6 | 52.7° | 40.1° |
| C24 | C16 | C15 | H7 | 172.4° | 160.2° |
| C24 | C16 | C17 | H8 | 178.7° | 179.9° |
| C17 | C16 | C15 | C14 | 110.6° | 100.2° |
| C17 | C16 | C15 | H6 | 129.2° | 139.9° |
| C17 | C16 | C15 | H7 | 9.5° | 19.8° |
| O1 | C23 | C22 | H11 | 1.7° | 0.1° |
| C16 | C15 | C14 | H6 | 120.2° | 120.0° |
| C16 | C15 | C14 | H7 | 120.1° | 120.0° |
| C16 | C15 | C14 | N2 | 161.6° | 180.0° |
| C16 | C15 | C14 | O2 | 14.2° | 0.0° |
| C16 | C15 | H6 | H7 | 119.5° | 120.1° |
| C15 | C16 | C17 | H8 | 0.5° | 0.1° |
| C2 | N1 | C3 | C6 | 16.2° | 0.1° |
| C2 | N1 | C3 | C4 | 160.0° | 179.9° |
| N1 | C2 | H17 | H18 | 120.0° | 120.0° |
| N1 | C2 | H17 | H19 | 120.0° | 120.0° |
| N1 | C2 | H18 | H19 | 120.0° | 119.9° |
| C2 | N1 | C1 | H20 | 180.0° | 89.9° |
| C2 | N1 | C1 | H21 | 60.0° | 150.0° |
| C2 | N1 | C1 | H22 | 60.0° | 30.1° |
| N1 | C3 | C6 | C4 | 176.4° | 180.0° |
| N1 | C3 | C6 | C7 | 178.8° | 179.5° |
| N1 | C3 | C4 | C5 | 177.7° | 180.0° |
| N1 | C3 | C4 | H1 | 2.3° | 0.3° |
| N1 | C3 | C6 | H3 | 1.2° | 0.2° |
| C3 | N1 | C2 | H17 | 4.5° | 90.0° |
| C3 | N1 | C2 | H18 | 115.5° | 150.0° |
| C3 | N1 | C2 | H19 | 124.5° | 30.1° |
| C3 | N1 | C1 | H20 | 4.6° | 89.7° |
| C3 | N1 | C1 | H21 | 124.6° | 30.3° |
| C3 | N1 | C1 | H22 | 115.4° | 150.3° |
| C15 | C14 | N2 | C8 | 6.4° | 174.8° |
| C15 | C14 | N2 | O2 | 175.6° | 180.0° |
| C15 | C14 | N2 | C9 | 174.7° | 5.2° |
| C14 | C15 | H6 | H7 | 119.5° | 119.9° |
| C3 | C6 | C7 | H3 | 180.0° | 179.3° |
| C6 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C6 | C7 | C8 | 1.6° | 0.7° |
| C6 | C3 | C4 | H1 | 178.7° | 179.7° |
| C3 | C6 | C7 | H4 | 178.5° | 179.3° |
| C4 | C3 | C6 | C7 | 2.5° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C8 | 0.8° | 0.3° |
| C3 | C4 | C5 | H2 | 179.2° | 179.7° |
| C4 | C3 | C6 | H3 | 177.5° | 179.8° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C5 | 0.6° | 0.5° |
| C6 | C7 | C8 | N2 | 176.9° | 179.5° |
| C4 | C5 | C8 | C7 | 1.7° | 0.1° |
| C4 | C5 | C8 | H2 | 180.0° | 180.0° |
| C4 | C5 | C8 | N2 | 178.0° | 180.0° |
| C7 | C8 | C5 | N2 | 176.3° | 180.0° |
| C7 | C8 | N2 | C14 | 73.9° | 122.3° |
| C7 | C8 | N2 | C9 | 107.1° | 57.7° |
| C7 | C8 | C5 | H2 | 178.3° | 180.0° |
| C8 | C7 | C6 | H3 | 178.4° | 180.0° |
| C5 | C8 | N2 | C14 | 110.0° | 57.7° |
| C5 | C8 | N2 | C9 | 69.0° | 122.3° |
| C8 | C5 | C4 | H1 | 179.2° | 180.0° |
| C5 | C8 | C7 | H4 | 179.4° | 179.5° |
| C8 | N2 | C14 | C9 | 178.9° | 180.0° |
| C8 | N2 | C14 | O2 | 169.2° | 5.2° |
| C8 | N2 | C9 | C10 | 85.3° | 90.0° |
| N2 | C8 | C5 | H2 | 2.0° | 0.0° |
| N2 | C8 | C7 | H4 | 3.1° | 0.5° |
| C8 | N2 | C9 | H14 | 155.3° | 30.0° |
| C8 | N2 | C9 | H15 | 34.0° | 150.0° |
| C14 | N2 | C9 | C10 | 95.6° | 90.0° |
| N2 | C14 | C15 | H6 | 41.4° | 60.0° |
| N2 | C14 | C15 | H7 | 78.3° | 60.0° |
| C14 | N2 | C9 | H14 | 23.7° | 150.0° |
| C14 | N2 | C9 | H15 | 145.0° | 30.0° |
| O2 | C14 | N2 | C9 | 9.7° | 174.8° |
| O2 | C14 | C15 | H6 | 134.3° | 120.0° |
| O2 | C14 | C15 | H7 | 106.0° | 120.0° |
| N2 | C9 | C10 | H14 | 119.4° | 120.0° |
| N2 | C9 | C10 | H15 | 119.4° | 120.0° |
| N2 | C9 | C10 | C11 | 6.3° | 89.7° |
| N2 | C9 | C10 | S1 | 173.7° | 90.0° |
| N2 | C9 | H14 | H15 | 121.9° | 120.0° |
| C9 | C10 | C11 | S1 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 179.4° | 179.7° |
| C9 | C10 | S1 | C13 | 179.3° | 180.0° |
| C10 | C9 | H14 | H15 | 121.9° | 120.0° |
| C9 | C10 | C11 | H16 | 0.6° | 0.3° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | S1 | C13 | 0.6° | 0.3° |
| C11 | C10 | C9 | H14 | 113.0° | 150.3° |
| C11 | C10 | C9 | H15 | 125.7° | 30.3° |
| C12 | C11 | C10 | S1 | 0.6° | 0.1° |
| C11 | C12 | CL1 | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | S1 | 0.3° | 0.6° |
| C11 | C12 | C13 | H5 | 179.8° | 179.9° |
| C10 | S1 | C13 | C12 | 0.5° | 0.5° |
| C10 | S1 | C13 | H5 | 179.5° | 180.0° |
| S1 | C10 | C9 | H14 | 67.0° | 30.1° |
| S1 | C10 | C9 | H15 | 54.3° | 150.0° |
| S1 | C10 | C11 | H16 | 179.4° | 180.0° |
| CL1 | C12 | C13 | S1 | 179.8° | 179.5° |
| CL1 | C12 | C13 | H5 | 0.2° | 0.0° |
| CL1 | C12 | C11 | H16 | 0.3° | 0.3° |
| C12 | C13 | S1 | H5 | 180.0° | 179.5° |
| C13 | C12 | C11 | H16 | 179.8° | 179.6° |
| H1 | C4 | C5 | H2 | 0.8° | 0.1° |
| H3 | C6 | C7 | H4 | 1.5° | 0.0° |
| H9 | C20 | C21 | H10 | 0.7° | 0.1° |
| H10 | C21 | C22 | H11 | 0.1° | 0.1° |
| H17 | C2 | H18 | H19 | 120.0° | 120.0° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
