A1B1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.42Å | |
| C9 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| C1 | S1 | sing | 1.81Å | 1.79Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.49Å | |
| C8 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | N3 | sing | 1.40Å | 1.39Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | doub | 1.49Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C18 | C17 | 118.9° | 119.9° |
| F1 | C18 | C19 | 118.2° | 119.9° |
| C17 | C18 | C19 | 122.9° | 120.2° |
| C18 | C17 | C16 | 118.2° | 120.1° |
| C18 | C17 | H10 | 120.9° | 120.0° |
| C18 | C19 | C20 | 118.3° | 120.1° |
| C18 | C19 | H17 | 120.9° | 119.9° |
| C17 | C16 | C15 | 121.4° | 119.9° |
| C16 | C17 | H10 | 120.9° | 120.0° |
| C17 | C16 | H16 | 119.3° | 120.1° |
| C19 | C20 | C15 | 121.4° | 119.9° |
| C19 | C20 | H11 | 119.3° | 120.0° |
| C20 | C19 | H17 | 120.9° | 120.0° |
| C16 | C15 | C20 | 117.7° | 119.8° |
| C16 | C15 | C11 | 121.8° | 120.1° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C20 | C15 | C11 | 120.2° | 120.1° |
| C15 | C20 | H11 | 119.3° | 120.0° |
| C15 | C11 | C10 | 120.6° | 120.0° |
| C15 | C11 | C12 | 121.0° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.0° |
| C11 | C10 | C9 | 120.6° | 119.9° |
| C11 | C10 | H8 | 119.7° | 120.1° |
| C11 | C12 | C13 | 122.2° | 120.1° |
| C11 | C12 | H15 | 118.9° | 120.0° |
| C10 | C9 | N2 | 119.7° | 120.1° |
| C10 | C9 | C14 | 120.6° | 119.9° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H9 | 120.1° | 119.9° |
| C13 | C12 | H15 | 118.9° | 119.9° |
| N2 | C9 | C14 | 119.7° | 120.0° |
| C9 | N2 | C8 | 124.0° | 120.0° |
| C9 | N2 | H19 | 118.0° | 120.0° |
| C9 | C14 | C13 | 118.5° | 120.1° |
| C9 | C14 | N3 | 122.0° | 120.0° |
| N2 | C8 | C5 | 116.2° | 120.0° |
| N2 | C8 | O2 | 123.0° | 120.0° |
| C8 | N2 | H19 | 118.0° | 120.0° |
| C1 | S1 | C2 | 108.4° | 108.3° |
| C1 | S1 | O1 | 106.8° | 114.7° |
| C1 | S1 | N1 | 108.0° | 108.3° |
| S1 | C1 | H12 | 109.5° | 109.5° |
| S1 | C1 | H13 | 109.5° | 109.5° |
| S1 | C1 | H14 | 109.5° | 109.5° |
| C13 | C14 | N3 | 119.5° | 120.0° |
| C14 | C13 | H9 | 120.1° | 120.0° |
| C5 | C8 | O2 | 120.7° | 120.0° |
| C8 | C5 | C6 | 120.7° | 120.2° |
| C8 | C5 | C4 | 119.9° | 120.1° |
| C14 | N3 | H3 | 109.5° | 120.0° |
| C14 | N3 | H4 | 109.5° | 120.0° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C6 | C5 | C4 | 119.4° | 119.7° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C6 | C7 | C2 | 119.2° | 120.1° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | H7 | 120.4° | 119.9° |
| C5 | C4 | C3 | 120.7° | 119.8° |
| C5 | C4 | H5 | 119.7° | 120.1° |
| C7 | C2 | C3 | 121.3° | 120.3° |
| C7 | C2 | S1 | 119.0° | 119.8° |
| C2 | C7 | H7 | 120.4° | 119.9° |
| C4 | C3 | C2 | 118.9° | 120.2° |
| C3 | C4 | H5 | 119.7° | 120.1° |
| C4 | C3 | H18 | 120.5° | 119.9° |
| C3 | C2 | S1 | 119.7° | 119.9° |
| C2 | C3 | H18 | 120.5° | 119.9° |
| C2 | S1 | O1 | 108.9° | 108.3° |
| C2 | S1 | N1 | 109.9° | 108.7° |
| O1 | S1 | N1 | 114.7° | 108.3° |
| S1 | N1 | H1 | 112.0° | 120.0° |
| H3 | N3 | H4 | 109.4° | 120.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C18 | C17 | C19 | 179.1° | 179.8° |
| F1 | C18 | C17 | C16 | 179.3° | 180.0° |
| F1 | C18 | C19 | C20 | 179.3° | 180.0° |
| F1 | C18 | C17 | H10 | 0.6° | 0.0° |
| F1 | C18 | C19 | H17 | 0.7° | 0.2° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C17 | C16 | C15 | 1.9° | 0.0° |
| C18 | C17 | C16 | H16 | 178.1° | 180.0° |
| C17 | C18 | C19 | H17 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.2° |
| C18 | C19 | C20 | H17 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 1.8° | 0.0° |
| C19 | C18 | C17 | H10 | 179.8° | 179.8° |
| C18 | C19 | C20 | H11 | 178.2° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 3.4° | 0.2° |
| C17 | C16 | C15 | C11 | 177.6° | 180.0° |
| C19 | C20 | C15 | C16 | 3.4° | 0.2° |
| C19 | C20 | C15 | H11 | 180.0° | 179.9° |
| C19 | C20 | C15 | C11 | 177.6° | 180.0° |
| C16 | C15 | C20 | C11 | 174.2° | 179.8° |
| C16 | C15 | C11 | C10 | 28.1° | 0.3° |
| C16 | C15 | C11 | C12 | 153.0° | 179.7° |
| C15 | C16 | C17 | H10 | 178.1° | 180.0° |
| C16 | C15 | C20 | H11 | 176.6° | 179.7° |
| C20 | C15 | C11 | C10 | 145.9° | 180.0° |
| C20 | C15 | C11 | C12 | 33.0° | 0.1° |
| C20 | C15 | C16 | H16 | 176.6° | 179.8° |
| C15 | C20 | C19 | H17 | 178.2° | 179.8° |
| C15 | C11 | C10 | C12 | 178.9° | 180.0° |
| C15 | C11 | C10 | C9 | 177.8° | 180.0° |
| C15 | C11 | C12 | C13 | 178.8° | 180.0° |
| C15 | C11 | C10 | H8 | 2.2° | 0.2° |
| C11 | C15 | C20 | H11 | 2.4° | 0.1° |
| C15 | C11 | C12 | H15 | 1.2° | 0.1° |
| C11 | C15 | C16 | H16 | 2.5° | 0.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | N2 | 179.6° | 179.7° |
| C11 | C10 | C9 | C14 | 1.3° | 0.3° |
| C10 | C11 | C12 | H15 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 1.1° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.2° |
| C12 | C11 | C10 | H8 | 178.9° | 179.7° |
| C11 | C12 | C13 | H9 | 179.2° | 179.7° |
| C10 | C9 | N2 | C14 | 179.2° | 180.0° |
| C10 | C9 | N2 | C8 | 122.9° | 34.7° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C10 | C9 | C14 | N3 | 179.3° | 179.5° |
| C10 | C9 | N2 | H19 | 57.1° | 145.3° |
| C12 | C13 | C14 | C9 | 0.7° | 0.5° |
| C12 | C13 | C14 | H9 | 180.0° | 179.5° |
| C12 | C13 | C14 | N3 | 179.7° | 179.5° |
| C9 | N2 | C8 | H19 | 180.0° | 179.9° |
| N2 | C9 | C14 | C13 | 179.5° | 179.5° |
| C9 | N2 | C8 | C5 | 178.7° | 175.5° |
| C9 | N2 | C8 | O2 | 4.9° | 4.5° |
| N2 | C9 | C14 | N3 | 0.1° | 0.5° |
| N2 | C9 | C10 | H8 | 0.4° | 0.0° |
| C14 | C9 | N2 | C8 | 58.0° | 145.3° |
| C9 | C14 | C13 | N3 | 179.6° | 180.0° |
| C9 | C14 | N3 | H3 | 180.0° | 180.0° |
| C9 | C14 | N3 | H4 | 60.0° | 0.0° |
| C14 | C9 | C10 | H8 | 178.7° | 180.0° |
| C9 | C14 | C13 | H9 | 179.3° | 180.0° |
| C14 | C9 | N2 | H19 | 122.1° | 34.8° |
| N2 | C8 | C5 | O2 | 176.5° | 179.9° |
| N2 | C8 | C5 | C6 | 22.6° | 0.0° |
| N2 | C8 | C5 | C4 | 157.0° | 180.0° |
| C1 | S1 | C2 | C7 | 96.0° | 90.0° |
| C1 | S1 | C2 | C3 | 84.0° | 90.0° |
| C1 | S1 | C2 | O1 | 115.8° | 124.9° |
| C1 | S1 | C2 | N1 | 117.8° | 117.5° |
| C1 | S1 | O1 | N1 | 119.6° | 121.1° |
| C1 | S1 | N1 | H1 | 118.9° | 175.1° |
| S1 | C1 | H12 | H13 | 120.0° | 120.0° |
| S1 | C1 | H12 | H14 | 120.0° | 120.0° |
| S1 | C1 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | N3 | H3 | 0.4° | 0.0° |
| C13 | C14 | N3 | H4 | 120.4° | 180.0° |
| C14 | C13 | C12 | H15 | 179.2° | 179.7° |
| C8 | C5 | C6 | C4 | 179.6° | 180.0° |
| C8 | C5 | C6 | C7 | 179.8° | 179.9° |
| C8 | C5 | C4 | C3 | 179.8° | 179.9° |
| C8 | C5 | C4 | H5 | 0.2° | 0.3° |
| C8 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C8 | N2 | H19 | 1.3° | 4.5° |
| O2 | C8 | C5 | C6 | 161.0° | 180.0° |
| O2 | C8 | C5 | C4 | 19.5° | 0.1° |
| O2 | C8 | N2 | H19 | 175.1° | 175.4° |
| C14 | N3 | H3 | H4 | 120.0° | 180.0° |
| N3 | C14 | C13 | H9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H5 | 179.8° | 179.7° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.0° |
| C6 | C7 | C2 | S1 | 179.5° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H18 | 179.7° | 179.7° |
| C7 | C2 | C3 | C4 | 0.6° | 0.0° |
| C7 | C2 | C3 | S1 | 179.9° | 180.0° |
| C7 | C2 | S1 | O1 | 19.8° | 145.1° |
| C7 | C2 | S1 | N1 | 146.2° | 27.6° |
| C2 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C2 | C3 | H18 | 179.4° | 179.7° |
| C4 | C3 | C2 | H18 | 180.0° | 179.7° |
| C4 | C3 | C2 | S1 | 179.5° | 180.0° |
| C3 | C2 | S1 | O1 | 160.2° | 34.9° |
| C3 | C2 | S1 | N1 | 33.8° | 152.4° |
| C2 | C3 | C4 | H5 | 179.6° | 179.7° |
| C3 | C2 | C7 | H7 | 179.4° | 180.0° |
| C2 | S1 | O1 | N1 | 123.6° | 117.8° |
| C2 | S1 | N1 | H1 | 123.1° | 57.5° |
| S1 | C2 | C7 | H7 | 0.5° | 0.0° |
| C2 | S1 | C1 | H12 | 180.0° | 60.0° |
| C2 | S1 | C1 | H13 | 60.0° | 180.0° |
| C2 | S1 | C1 | H14 | 60.0° | 60.0° |
| S1 | C2 | C3 | H18 | 0.5° | 0.3° |
| O1 | S1 | N1 | H1 | 0.0° | 60.0° |
| O1 | S1 | C1 | H12 | 62.8° | 61.1° |
| O1 | S1 | C1 | H13 | 177.1° | 58.9° |
| O1 | S1 | C1 | H14 | 57.1° | 178.8° |
| N1 | S1 | C1 | H12 | 61.0° | 177.8° |
| N1 | S1 | C1 | H13 | 59.1° | 62.2° |
| N1 | S1 | C1 | H14 | 179.1° | 57.7° |
| H5 | C4 | C3 | H18 | 0.3° | 0.1° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H9 | C13 | C12 | H15 | 0.8° | 0.2° |
| H10 | C17 | C16 | H16 | 1.9° | 0.0° |
| H11 | C20 | C19 | H17 | 1.8° | 0.3° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
