FAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.35Å | 1.35Å | |
| S1 | C11 | sing | 1.76Å | 1.66Å | Aromatic |
| S1 | C7 | sing | 1.75Å | 1.64Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | C1 | sing | 1.40Å | 1.41Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C20 | doub | 1.21Å | 1.21Å | |
| C4 | C7 | sing | 1.48Å | 1.52Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.37Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | O1 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.36Å | 1.27Å | Aromatic |
| C12 | C8 | sing | 1.37Å | 1.26Å | Aromatic |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | O2 | doub | 1.22Å | 1.22Å | |
| C13 | C11 | sing | 1.46Å | 1.48Å | |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | N2 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | N1 | sing | 1.46Å | 1.45Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | CL1 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.0° | 120.5° |
| C6 | C1 | N2 | 118.4° | 119.7° |
| C1 | C6 | C5 | 121.4° | 119.8° |
| C1 | C6 | H4 | 119.3° | 120.2° |
| N1 | C13 | O2 | 118.5° | 120.0° |
| N1 | C13 | C11 | 124.6° | 120.0° |
| C13 | N1 | C14 | 124.1° | 119.9° |
| C13 | N1 | C22 | 120.6° | 120.0° |
| C11 | S1 | C7 | 88.9° | 91.1° |
| S1 | C11 | C12 | 111.9° | 109.6° |
| S1 | C11 | C13 | 126.3° | 125.2° |
| S1 | C7 | C4 | 116.6° | 127.8° |
| S1 | C7 | C8 | 111.7° | 110.5° |
| C1 | C2 | C3 | 120.9° | 120.2° |
| C1 | C2 | H1 | 119.6° | 119.9° |
| C2 | C1 | N2 | 123.6° | 119.8° |
| C3 | C2 | H1 | 119.6° | 119.9° |
| C2 | C3 | C4 | 121.4° | 119.5° |
| C2 | C3 | H3 | 119.3° | 120.2° |
| C1 | N2 | H2 | 115.9° | 120.0° |
| C1 | N2 | C20 | 128.2° | 120.0° |
| H2 | N2 | C20 | 115.9° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.2° |
| C3 | C4 | C7 | 117.8° | 122.2° |
| C3 | C4 | C5 | 117.9° | 120.4° |
| O3 | C20 | N2 | 123.5° | 120.0° |
| O3 | C20 | C21 | 121.5° | 120.0° |
| C7 | C4 | C5 | 124.3° | 117.3° |
| C4 | C7 | C8 | 131.6° | 121.7° |
| C4 | C5 | O1 | 122.8° | 118.3° |
| C4 | C5 | C6 | 120.4° | 119.5° |
| O1 | C5 | C6 | 116.8° | 122.2° |
| C5 | O1 | C10 | 120.6° | 120.9° |
| C5 | C6 | H4 | 119.3° | 120.1° |
| C7 | C8 | C9 | 126.8° | 121.6° |
| C7 | C8 | C12 | 112.0° | 113.3° |
| C8 | C9 | H5 | 109.1° | 109.3° |
| C8 | C9 | H6 | 109.1° | 109.3° |
| C8 | C9 | C10 | 110.7° | 110.3° |
| C9 | C8 | C12 | 121.3° | 125.2° |
| H5 | C9 | H6 | 109.9° | 109.3° |
| H5 | C9 | C10 | 109.1° | 109.3° |
| H6 | C9 | C10 | 109.0° | 109.2° |
| O1 | C10 | C9 | 107.6° | 111.1° |
| O1 | C10 | H7 | 110.1° | 109.2° |
| O1 | C10 | H8 | 110.1° | 109.1° |
| C9 | C10 | H7 | 110.1° | 109.2° |
| C9 | C10 | H8 | 110.1° | 109.1° |
| H7 | C10 | H8 | 108.8° | 109.1° |
| C11 | C12 | C8 | 115.5° | 115.5° |
| C11 | C12 | H9 | 122.3° | 122.3° |
| C12 | C11 | C13 | 121.8° | 125.2° |
| C8 | C12 | H9 | 122.3° | 122.2° |
| O2 | C13 | C11 | 116.9° | 120.0° |
| N1 | C14 | C15 | 121.8° | 120.1° |
| N1 | C14 | C19 | 120.4° | 120.0° |
| C14 | N1 | C22 | 115.3° | 120.0° |
| C14 | C15 | H10 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.4° | 119.9° |
| C15 | C14 | C19 | 117.8° | 119.9° |
| H10 | C15 | C16 | 119.8° | 120.1° |
| C15 | C16 | H11 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| H11 | C16 | C17 | 119.9° | 120.0° |
| C16 | C17 | H12 | 120.4° | 119.9° |
| C16 | C17 | C18 | 119.2° | 120.2° |
| H12 | C17 | C18 | 120.4° | 119.9° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | H13 | 120.2° | 120.0° |
| C19 | C18 | H13 | 120.2° | 119.9° |
| C18 | C19 | C14 | 122.6° | 119.9° |
| C18 | C19 | CL1 | 122.1° | 120.1° |
| C14 | C19 | CL1 | 113.8° | 120.1° |
| N2 | C20 | C21 | 115.0° | 120.0° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.4° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| N1 | C22 | H17 | 109.5° | 109.5° |
| N1 | C22 | H18 | 109.4° | 109.5° |
| N1 | C22 | H19 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H17 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | N2 | 177.6° | 179.7° |
| C6 | C1 | C2 | C3 | 1.5° | 0.9° |
| C6 | C1 | C2 | H1 | 178.5° | 179.1° |
| C6 | C1 | N2 | H2 | 9.3° | 143.9° |
| C1 | C6 | C5 | C4 | 0.9° | 1.7° |
| C1 | C6 | C5 | O1 | 178.9° | 176.5° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | N2 | C20 | 170.7° | 36.1° |
| N1 | C13 | C11 | S1 | 12.1° | 5.3° |
| N1 | C13 | C11 | C12 | 166.0° | 174.7° |
| N1 | C13 | O2 | C11 | 178.5° | 180.0° |
| C13 | N1 | C14 | C22 | 179.7° | 179.9° |
| C13 | N1 | C14 | C15 | 88.2° | 90.0° |
| C13 | N1 | C14 | C19 | 92.4° | 90.3° |
| C13 | N1 | C22 | H17 | 180.0° | 94.7° |
| C13 | N1 | C22 | H18 | 60.0° | 145.3° |
| C13 | N1 | C22 | H19 | 60.0° | 25.2° |
| C11 | S1 | C7 | C4 | 179.9° | 180.0° |
| C11 | S1 | C7 | C8 | 0.6° | 0.0° |
| S1 | C11 | C12 | C13 | 178.3° | 180.0° |
| S1 | C11 | C12 | C8 | 1.0° | 0.0° |
| S1 | C11 | C12 | H9 | 179.0° | 180.0° |
| S1 | C11 | C13 | O2 | 169.6° | 174.7° |
| S1 | C7 | C4 | C3 | 1.0° | 46.8° |
| S1 | C7 | C4 | C8 | 179.4° | 180.0° |
| S1 | C7 | C4 | C5 | 179.8° | 135.0° |
| S1 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | S1 | C11 | C12 | 0.9° | 0.0° |
| S1 | C7 | C8 | C12 | 0.2° | 0.0° |
| C7 | S1 | C11 | C13 | 179.1° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | N2 | H2 | 168.3° | 35.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.7° |
| C1 | C2 | C3 | H3 | 179.4° | 179.3° |
| C2 | C1 | C6 | C5 | 1.7° | 0.3° |
| C2 | C1 | C6 | H4 | 178.4° | 179.8° |
| C2 | C1 | N2 | C20 | 11.7° | 144.1° |
| C3 | C2 | C1 | N2 | 179.1° | 178.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.5° | 177.4° |
| C2 | C3 | C4 | C5 | 0.2° | 0.7° |
| H1 | C2 | C1 | N2 | 0.9° | 1.1° |
| H1 | C2 | C3 | C4 | 179.4° | 179.3° |
| H1 | C2 | C3 | H3 | 0.6° | 0.7° |
| C1 | N2 | H2 | C20 | 180.0° | 179.9° |
| C1 | N2 | C20 | O3 | 2.4° | 4.6° |
| N2 | C1 | C6 | C5 | 179.4° | 179.9° |
| N2 | C1 | C6 | H4 | 0.6° | 0.0° |
| C1 | N2 | C20 | C21 | 177.8° | 175.4° |
| H2 | N2 | C20 | O3 | 177.6° | 175.4° |
| H2 | N2 | C20 | C21 | 2.2° | 4.5° |
| C3 | C4 | C7 | C5 | 179.3° | 178.1° |
| C3 | C4 | C5 | O1 | 179.8° | 176.4° |
| C3 | C4 | C5 | C6 | 0.0° | 1.9° |
| C3 | C4 | C7 | C8 | 178.4° | 133.2° |
| H3 | C3 | C4 | C7 | 0.5° | 2.6° |
| H3 | C3 | C4 | C5 | 179.8° | 179.3° |
| O3 | C20 | N2 | C21 | 179.8° | 179.9° |
| O3 | C20 | C21 | H14 | 0.0° | 90.0° |
| O3 | C20 | C21 | H15 | 120.0° | 150.0° |
| O3 | C20 | C21 | H16 | 120.0° | 30.0° |
| C7 | C4 | C5 | O1 | 1.0° | 5.4° |
| C7 | C4 | C5 | C6 | 179.3° | 176.3° |
| C4 | C7 | C8 | C9 | 0.8° | 0.1° |
| C4 | C7 | C8 | C12 | 179.6° | 180.0° |
| C4 | C5 | O1 | C6 | 179.8° | 178.2° |
| C4 | C5 | C6 | H4 | 179.1° | 178.4° |
| C5 | C4 | C7 | C8 | 0.8° | 45.0° |
| C4 | C5 | O1 | C10 | 43.9° | 79.6° |
| O1 | C5 | C6 | H4 | 1.1° | 3.4° |
| C5 | O1 | C10 | C9 | 90.3° | 45.6° |
| C5 | O1 | C10 | H7 | 149.7° | 166.0° |
| C5 | O1 | C10 | H8 | 29.7° | 74.8° |
| C6 | C5 | O1 | C10 | 136.4° | 102.2° |
| C7 | C8 | C9 | C12 | 179.6° | 179.9° |
| C7 | C8 | C9 | H5 | 154.2° | 51.9° |
| C7 | C8 | C9 | H6 | 85.8° | 171.6° |
| C7 | C8 | C9 | C10 | 34.2° | 68.3° |
| C7 | C8 | C12 | C11 | 0.6° | 0.0° |
| C7 | C8 | C12 | H9 | 179.5° | 180.0° |
| C8 | C9 | H5 | H6 | 119.5° | 119.7° |
| C8 | C9 | H5 | C10 | 121.0° | 120.8° |
| C8 | C9 | H6 | C10 | 121.0° | 120.8° |
| C8 | C9 | C10 | O1 | 78.4° | 43.1° |
| C8 | C9 | C10 | H7 | 161.6° | 77.4° |
| C8 | C9 | C10 | H8 | 41.7° | 163.4° |
| C9 | C8 | C12 | C11 | 179.1° | 179.9° |
| C9 | C8 | C12 | H9 | 0.9° | 0.1° |
| H5 | C9 | H6 | C10 | 119.5° | 119.6° |
| H5 | C9 | C10 | O1 | 161.6° | 77.2° |
| H5 | C9 | C10 | H7 | 41.7° | 162.4° |
| H5 | C9 | C10 | H8 | 78.3° | 43.2° |
| H5 | C9 | C8 | C12 | 26.2° | 128.0° |
| H6 | C9 | C10 | O1 | 41.6° | 163.3° |
| H6 | C9 | C10 | H7 | 78.4° | 42.8° |
| H6 | C9 | C10 | H8 | 161.7° | 76.4° |
| H6 | C9 | C8 | C12 | 93.8° | 8.3° |
| O1 | C10 | C9 | H7 | 120.0° | 120.5° |
| O1 | C10 | C9 | H8 | 120.0° | 120.4° |
| O1 | C10 | H7 | H8 | 120.8° | 119.2° |
| C9 | C10 | H7 | H8 | 120.8° | 119.1° |
| C10 | C9 | C8 | C12 | 146.2° | 111.8° |
| C11 | C12 | C8 | H9 | 180.0° | 180.0° |
| C12 | C11 | C13 | O2 | 12.4° | 5.3° |
| C8 | C12 | C11 | C13 | 179.3° | 180.0° |
| H9 | C12 | C11 | C13 | 0.7° | 0.0° |
| O2 | C13 | N1 | C14 | 179.6° | 175.5° |
| O2 | C13 | N1 | C22 | 0.0° | 4.5° |
| C11 | C13 | N1 | C14 | 1.3° | 4.5° |
| C11 | C13 | N1 | C22 | 178.4° | 175.5° |
| N1 | C14 | C15 | C19 | 179.5° | 179.6° |
| N1 | C14 | C15 | H10 | 0.7° | 0.2° |
| N1 | C14 | C15 | C16 | 179.3° | 180.0° |
| N1 | C14 | C19 | C18 | 179.1° | 179.8° |
| C14 | N1 | C22 | H17 | 0.3° | 85.3° |
| C14 | N1 | C22 | H18 | 120.3° | 34.6° |
| C14 | N1 | C22 | H19 | 119.7° | 154.7° |
| N1 | C14 | C19 | CL1 | 12.4° | 0.4° |
| C14 | C15 | H10 | C16 | 180.0° | 179.9° |
| C14 | C15 | C16 | H11 | 179.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C19 | C18 | 1.4° | 0.6° |
| C15 | C14 | N1 | C22 | 92.2° | 89.9° |
| C15 | C14 | C19 | CL1 | 168.1° | 180.0° |
| H10 | C15 | C16 | H11 | 0.6° | 0.1° |
| H10 | C15 | C16 | C17 | 179.4° | 179.9° |
| H10 | C15 | C14 | C19 | 178.7° | 179.8° |
| C15 | C16 | H11 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H12 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C14 | C19 | 1.2° | 0.3° |
| H11 | C16 | C17 | H12 | 0.1° | 0.0° |
| H11 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C17 | H12 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | H13 | 179.8° | 180.0° |
| H12 | C17 | C18 | C19 | 179.8° | 179.7° |
| H12 | C17 | C18 | H13 | 0.2° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 0.9° | 0.6° |
| C17 | C18 | C19 | CL1 | 166.5° | 180.0° |
| C18 | C19 | C14 | CL1 | 166.7° | 179.4° |
| H13 | C18 | C19 | C14 | 179.1° | 179.7° |
| H13 | C18 | C19 | CL1 | 13.5° | 0.3° |
| C19 | C14 | N1 | C22 | 87.3° | 89.7° |
| N2 | C20 | C21 | H14 | 179.9° | 90.0° |
| N2 | C20 | C21 | H15 | 60.2° | 29.9° |
| N2 | C20 | C21 | H16 | 59.8° | 149.9° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H16 | 120.0° | 120.0° |
| C20 | C21 | H15 | H16 | 120.0° | 120.0° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| N1 | C22 | H17 | H18 | 120.0° | 120.0° |
| N1 | C22 | H17 | H19 | 120.0° | 120.0° |
| N1 | C22 | H18 | H19 | 120.0° | 120.1° |
| H17 | C22 | H18 | H19 | 120.0° | 119.9° |
