FAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C12 | sing | 1.35Å | 1.34Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| S1 | C11 | sing | 1.76Å | 1.76Å | Aromatic |
| S1 | C9 | sing | 1.75Å | 1.73Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O1 | sing | 1.35Å | 1.39Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.52Å | 1.50Å | |
| C9 | C8 | doub | 1.39Å | 1.47Å | Aromatic |
| C10 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | O2 | doub | 1.22Å | 1.22Å | |
| C12 | C11 | sing | 1.46Å | 1.50Å | |
| C13 | N1 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | N1 | sing | 1.46Å | 1.46Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| CL1 | C18 | sing | 1.74Å | 1.79Å | |
| C9 | C5 | sing | 1.48Å | 1.38Å | Aromatic |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.9° |
| C1 | C2 | H2 | 120.0° | 119.6° |
| C2 | C1 | C6 | 119.9° | 120.1° |
| H1 | C1 | C6 | 120.1° | 120.0° |
| N1 | C12 | O2 | 117.9° | 120.0° |
| N1 | C12 | C11 | 128.8° | 120.0° |
| C12 | N1 | C13 | 124.7° | 119.9° |
| C12 | N1 | C19 | 122.3° | 120.0° |
| C7 | O1 | C4 | 126.5° | 120.5° |
| O1 | C7 | C8 | 109.8° | 109.1° |
| O1 | C7 | H13 | 109.4° | 109.5° |
| O1 | C7 | H14 | 109.4° | 109.5° |
| C11 | S1 | C9 | 88.5° | 91.2° |
| S1 | C11 | C10 | 115.1° | 109.7° |
| S1 | C11 | C12 | 120.0° | 125.1° |
| S1 | C9 | C8 | 113.3° | 110.4° |
| S1 | C9 | C5 | 121.7° | 129.6° |
| C3 | C2 | H2 | 120.0° | 119.5° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| H3 | C3 | C4 | 119.7° | 120.0° |
| O1 | C4 | C3 | 118.6° | 121.0° |
| O1 | C4 | C5 | 122.3° | 120.0° |
| C3 | C4 | C5 | 119.1° | 118.9° |
| C4 | C5 | C6 | 121.0° | 120.7° |
| C4 | C5 | C9 | 115.2° | 116.3° |
| C1 | C6 | C5 | 119.5° | 119.5° |
| C1 | C6 | H4 | 120.3° | 120.4° |
| C5 | C6 | H4 | 120.3° | 120.2° |
| C6 | C5 | C9 | 123.8° | 123.0° |
| C7 | C8 | C9 | 119.5° | 119.5° |
| C7 | C8 | C10 | 129.3° | 127.2° |
| C8 | C7 | H13 | 109.4° | 109.5° |
| C8 | C7 | H14 | 109.4° | 109.6° |
| C9 | C8 | C10 | 111.2° | 113.4° |
| C8 | C9 | C5 | 124.9° | 120.0° |
| C8 | C10 | H5 | 124.0° | 122.3° |
| C8 | C10 | C11 | 111.9° | 115.4° |
| H5 | C10 | C11 | 124.1° | 122.3° |
| C10 | C11 | C12 | 124.9° | 125.2° |
| O2 | C12 | C11 | 113.3° | 120.0° |
| N1 | C13 | C14 | 119.3° | 120.1° |
| N1 | C13 | C18 | 121.6° | 120.1° |
| C13 | N1 | C19 | 113.0° | 120.1° |
| C13 | C14 | H6 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C14 | C13 | C18 | 119.1° | 119.8° |
| H6 | C14 | C15 | 119.8° | 120.0° |
| C14 | C15 | H7 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| H7 | C15 | C16 | 120.0° | 120.0° |
| C15 | C16 | H8 | 120.2° | 119.9° |
| C15 | C16 | C17 | 119.7° | 120.2° |
| H8 | C16 | C17 | 120.2° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H9 | 120.1° | 120.0° |
| C18 | C17 | H9 | 120.1° | 120.0° |
| C17 | C18 | C13 | 120.9° | 119.9° |
| C17 | C18 | CL1 | 119.8° | 120.0° |
| C13 | C18 | CL1 | 119.2° | 120.0° |
| N1 | C19 | H10 | 109.5° | 109.5° |
| N1 | C19 | H11 | 109.5° | 109.5° |
| N1 | C19 | H12 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.6° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H1 | C1 | C6 | C5 | 179.8° | 179.8° |
| H1 | C1 | C6 | H4 | 0.2° | 0.2° |
| N1 | C12 | C11 | S1 | 5.3° | 5.8° |
| N1 | C12 | C11 | C10 | 176.3° | 174.2° |
| N1 | C12 | O2 | C11 | 178.8° | 179.9° |
| C12 | N1 | C13 | C19 | 178.6° | 179.9° |
| C12 | N1 | C13 | C14 | 95.0° | 90.0° |
| C12 | N1 | C13 | C18 | 87.7° | 90.4° |
| C12 | N1 | C19 | H10 | 180.0° | 95.0° |
| C12 | N1 | C19 | H11 | 60.0° | 145.0° |
| C12 | N1 | C19 | H12 | 60.0° | 25.0° |
| C7 | O1 | C4 | C3 | 167.8° | 146.1° |
| C7 | O1 | C4 | C5 | 12.0° | 34.1° |
| O1 | C7 | C8 | H13 | 120.0° | 119.9° |
| O1 | C7 | C8 | H14 | 120.0° | 119.9° |
| O1 | C7 | C8 | C9 | 10.1° | 27.6° |
| O1 | C7 | C8 | C10 | 169.4° | 152.4° |
| O1 | C7 | H13 | H14 | 119.8° | 120.1° |
| C11 | S1 | C9 | C8 | 0.1° | 0.2° |
| S1 | C11 | C10 | C8 | 0.7° | 0.1° |
| S1 | C11 | C10 | H5 | 179.3° | 179.9° |
| S1 | C11 | C10 | C12 | 178.4° | 180.0° |
| S1 | C11 | C12 | O2 | 173.3° | 174.1° |
| C11 | S1 | C9 | C5 | 179.7° | 179.6° |
| S1 | C9 | C5 | C4 | 174.2° | 166.1° |
| S1 | C9 | C5 | C6 | 5.4° | 15.1° |
| S1 | C9 | C8 | C7 | 179.9° | 179.8° |
| S1 | C9 | C8 | C5 | 179.7° | 179.8° |
| S1 | C9 | C8 | C10 | 0.3° | 0.2° |
| C9 | S1 | C11 | C10 | 0.5° | 0.1° |
| C9 | S1 | C11 | C12 | 179.0° | 179.9° |
| C2 | C3 | H3 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 179.9° | 179.1° |
| C2 | C3 | C4 | C5 | 0.3° | 0.7° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C1 | C6 | 179.9° | 179.4° |
| H3 | C3 | C4 | O1 | 0.1° | 0.8° |
| H3 | C3 | C4 | C5 | 179.7° | 179.4° |
| O1 | C4 | C3 | C5 | 179.8° | 179.8° |
| O1 | C4 | C5 | C6 | 179.8° | 179.0° |
| C4 | O1 | C7 | C8 | 16.2° | 45.2° |
| O1 | C4 | C5 | C9 | 0.2° | 2.2° |
| C4 | O1 | C7 | H13 | 103.8° | 165.1° |
| C4 | O1 | C7 | H14 | 136.3° | 74.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.8° |
| C3 | C4 | C5 | C9 | 180.0° | 178.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.2° |
| C4 | C5 | C6 | C9 | 179.6° | 178.8° |
| C4 | C5 | C6 | H4 | 179.6° | 179.3° |
| C4 | C5 | C9 | C8 | 5.4° | 13.6° |
| C1 | C6 | C5 | H4 | 180.0° | 179.6° |
| C1 | C6 | C5 | C9 | 180.0° | 178.5° |
| C6 | C5 | C9 | C8 | 175.0° | 165.2° |
| H4 | C6 | C5 | C9 | 0.0° | 1.9° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C10 | H5 | 0.2° | 0.2° |
| C7 | C8 | C10 | C11 | 179.8° | 179.8° |
| C7 | C8 | C9 | C5 | 0.3° | 0.5° |
| C8 | C7 | H13 | H14 | 119.9° | 120.2° |
| C9 | C8 | C10 | H5 | 179.4° | 179.8° |
| C9 | C8 | C10 | C11 | 0.7° | 0.2° |
| C9 | C8 | C7 | H13 | 109.9° | 147.5° |
| C9 | C8 | C7 | H14 | 130.1° | 92.3° |
| C8 | C10 | H5 | C11 | 180.0° | 180.0° |
| C8 | C10 | C11 | C12 | 179.2° | 180.0° |
| C10 | C8 | C9 | C5 | 179.3° | 179.5° |
| C10 | C8 | C7 | H13 | 70.6° | 32.6° |
| C10 | C8 | C7 | H14 | 49.4° | 87.6° |
| H5 | C10 | C11 | C12 | 0.9° | 0.1° |
| C10 | C11 | C12 | O2 | 5.1° | 5.9° |
| O2 | C12 | N1 | C13 | 179.2° | 175.2° |
| O2 | C12 | N1 | C19 | 0.8° | 4.9° |
| C11 | C12 | N1 | C13 | 2.2° | 4.7° |
| C11 | C12 | N1 | C19 | 179.3° | 175.2° |
| N1 | C13 | C14 | C18 | 177.4° | 179.6° |
| N1 | C13 | C14 | H6 | 0.9° | 0.0° |
| N1 | C13 | C14 | C15 | 179.0° | 180.0° |
| N1 | C13 | C18 | C17 | 179.2° | 179.7° |
| C13 | N1 | C19 | H10 | 1.4° | 85.1° |
| C13 | N1 | C19 | H11 | 118.6° | 34.9° |
| C13 | N1 | C19 | H12 | 121.4° | 154.9° |
| N1 | C13 | C18 | CL1 | 2.4° | 0.4° |
| C13 | C14 | H6 | C15 | 180.0° | 180.0° |
| C13 | C14 | C15 | H7 | 179.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 1.9° | 0.7° |
| C14 | C13 | N1 | C19 | 83.6° | 90.0° |
| C14 | C13 | C18 | CL1 | 179.8° | 180.0° |
| H6 | C14 | C15 | H7 | 0.9° | 0.0° |
| H6 | C14 | C15 | C16 | 179.2° | 180.0° |
| H6 | C14 | C13 | C18 | 178.3° | 179.6° |
| C14 | C15 | H7 | C16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H8 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | C18 | 1.6° | 0.3° |
| H7 | C15 | C16 | H8 | 0.2° | 0.0° |
| H7 | C15 | C16 | C17 | 179.8° | 179.9° |
| C15 | C16 | H8 | C17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C15 | C16 | C17 | H9 | 179.5° | 180.0° |
| H8 | C16 | C17 | C18 | 179.6° | 179.7° |
| H8 | C16 | C17 | H9 | 0.5° | 0.1° |
| C16 | C17 | C18 | H9 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 1.3° | 0.6° |
| C16 | C17 | C18 | CL1 | 179.6° | 180.0° |
| C17 | C18 | C13 | CL1 | 178.3° | 179.3° |
| H9 | C17 | C18 | C13 | 178.6° | 179.6° |
| H9 | C17 | C18 | CL1 | 0.3° | 0.3° |
| C18 | C13 | N1 | C19 | 93.7° | 89.7° |
| N1 | C19 | H10 | H11 | 120.0° | 120.0° |
| N1 | C19 | H10 | H12 | 120.0° | 120.0° |
| N1 | C19 | H11 | H12 | 120.0° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
