43V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| O3 | C8 | doub | 1.21Å | 1.23Å | |
| C24 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.39Å | 1.34Å | |
| C25 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| S2 | C9 | sing | 1.76Å | 1.70Å | Aromatic |
| S2 | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.77Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.40Å | |
| C11 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.50Å | |
| CL2 | C23 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.48Å | 1.40Å | |
| S1 | C2 | sing | 1.81Å | 1.83Å | |
| S1 | O2 | doub | 1.42Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C18 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.74Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | 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 | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 104.5° | 109.5° |
| C7 | C8 | O3 | 120.5° | 120.0° |
| C7 | C8 | N1 | 114.9° | 120.0° |
| C8 | C7 | H4 | 110.7° | 109.5° |
| C8 | C7 | H5 | 110.7° | 109.5° |
| C7 | C6 | C24 | 121.5° | 120.0° |
| C7 | C6 | C5 | 118.8° | 120.0° |
| C6 | C7 | H4 | 110.7° | 109.4° |
| C6 | C7 | H5 | 110.7° | 109.5° |
| O3 | C8 | N1 | 124.6° | 120.0° |
| C6 | C24 | C25 | 119.6° | 120.0° |
| C24 | C6 | C5 | 119.6° | 120.0° |
| C6 | C24 | H11 | 120.2° | 120.0° |
| C24 | C25 | C3 | 120.5° | 120.0° |
| C25 | C24 | H11 | 120.2° | 120.0° |
| C24 | C25 | H17 | 119.7° | 120.0° |
| C8 | N1 | C9 | 123.0° | 120.0° |
| C8 | N1 | H1 | 118.5° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| N1 | C9 | S2 | 129.1° | 125.1° |
| N1 | C9 | N2 | 122.4° | 125.1° |
| C9 | N1 | H1 | 118.5° | 120.0° |
| C25 | C3 | C4 | 119.4° | 120.0° |
| C25 | C3 | S1 | 121.4° | 120.0° |
| C3 | C25 | H17 | 119.7° | 120.0° |
| C9 | S2 | C11 | 94.7° | 90.1° |
| S2 | C9 | N2 | 108.5° | 109.8° |
| S2 | C11 | C12 | 123.3° | 126.0° |
| S2 | C11 | C10 | 107.5° | 108.0° |
| C9 | N2 | C10 | 116.6° | 117.3° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C16 | C17 | C12 | 121.1° | 119.9° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C16 | C17 | H8 | 119.4° | 120.1° |
| C17 | C16 | H18 | 120.0° | 120.0° |
| C17 | C12 | C11 | 120.1° | 120.2° |
| C17 | C12 | C13 | 118.8° | 119.7° |
| C12 | C17 | H8 | 119.5° | 120.0° |
| C4 | C3 | S1 | 119.2° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C3 | S1 | O1 | 109.8° | 104.3° |
| C3 | S1 | C2 | 107.7° | 104.5° |
| C3 | S1 | O2 | 111.3° | 104.3° |
| C16 | C15 | C14 | 119.3° | 120.3° |
| C16 | C15 | H7 | 120.4° | 119.8° |
| C15 | C16 | H18 | 120.0° | 119.9° |
| N2 | C10 | C11 | 112.7° | 114.8° |
| N2 | C10 | C18 | 121.0° | 122.6° |
| C12 | C11 | C10 | 129.2° | 126.0° |
| C11 | C12 | C13 | 121.0° | 120.2° |
| C11 | C10 | C18 | 126.3° | 122.6° |
| O1 | S1 | C2 | 109.4° | 110.5° |
| O1 | S1 | O2 | 111.4° | 121.1° |
| CL2 | C23 | C18 | 122.9° | 120.0° |
| CL2 | C23 | C22 | 117.6° | 120.1° |
| C12 | C13 | C14 | 120.4° | 119.8° |
| C12 | C13 | H6 | 119.8° | 120.1° |
| C10 | C18 | C23 | 126.0° | 120.1° |
| C10 | C18 | C19 | 115.5° | 120.1° |
| C2 | S1 | O2 | 107.0° | 110.5° |
| S1 | C2 | C1 | 111.1° | 109.5° |
| S1 | C2 | H15 | 109.1° | 109.4° |
| S1 | C2 | H16 | 109.0° | 109.5° |
| C15 | C14 | C13 | 120.5° | 120.2° |
| C14 | C15 | H7 | 120.3° | 119.9° |
| C15 | C14 | H19 | 119.8° | 119.9° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.1° | 109.5° |
| C1 | C2 | H16 | 109.0° | 109.5° |
| C23 | C18 | C19 | 118.5° | 119.7° |
| C18 | C23 | C22 | 119.5° | 119.8° |
| C18 | C19 | C20 | 122.3° | 119.9° |
| C18 | C19 | H20 | 118.8° | 120.1° |
| C23 | C22 | C21 | 121.3° | 120.1° |
| C23 | C22 | H10 | 119.4° | 119.9° |
| C14 | C13 | H6 | 119.8° | 120.1° |
| C13 | C14 | H19 | 119.8° | 119.9° |
| C19 | C20 | C21 | 118.7° | 120.1° |
| C19 | C20 | CL1 | 120.4° | 120.0° |
| C20 | C19 | H20 | 118.8° | 120.0° |
| C22 | C21 | C20 | 119.8° | 120.3° |
| C22 | C21 | H9 | 120.1° | 119.9° |
| C21 | C22 | H10 | 119.4° | 119.9° |
| C21 | C20 | CL1 | 120.9° | 119.9° |
| C20 | C21 | H9 | 120.1° | 119.8° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H4 | 119.2° | 120.1° |
| C8 | C7 | C6 | H5 | 119.2° | 120.0° |
| C7 | C8 | O3 | N1 | 176.9° | 179.9° |
| C8 | C7 | C6 | C24 | 112.6° | 90.0° |
| C8 | C7 | C6 | C5 | 65.3° | 90.0° |
| C7 | C8 | N1 | C9 | 173.3° | 180.0° |
| C7 | C8 | N1 | H1 | 6.7° | 0.2° |
| C8 | C7 | H4 | H5 | 122.3° | 120.0° |
| C6 | C7 | C8 | O3 | 76.4° | 0.0° |
| C7 | C6 | C24 | C5 | 177.9° | 180.0° |
| C7 | C6 | C24 | C25 | 178.9° | 180.0° |
| C6 | C7 | C8 | N1 | 100.8° | 180.0° |
| C7 | C6 | C5 | C4 | 178.7° | 180.0° |
| C7 | C6 | C5 | H3 | 1.3° | 0.0° |
| C6 | C7 | H4 | H5 | 122.3° | 119.9° |
| C7 | C6 | C24 | H11 | 1.1° | 0.0° |
| O3 | C8 | N1 | C9 | 3.8° | 0.0° |
| O3 | C8 | N1 | H1 | 176.2° | 179.7° |
| O3 | C8 | C7 | H4 | 42.8° | 120.0° |
| O3 | C8 | C7 | H5 | 164.4° | 120.0° |
| C6 | C24 | C25 | H11 | 180.0° | 180.0° |
| C6 | C24 | C25 | C3 | 0.4° | 0.3° |
| C24 | C6 | C5 | C4 | 0.7° | 0.0° |
| C24 | C6 | C5 | H3 | 179.2° | 180.0° |
| C24 | C6 | C7 | H4 | 6.6° | 30.0° |
| C24 | C6 | C7 | H5 | 128.2° | 150.0° |
| C6 | C24 | C25 | H17 | 179.6° | 180.0° |
| C25 | C24 | C6 | C5 | 1.0° | 0.0° |
| C24 | C25 | C3 | H17 | 180.0° | 179.7° |
| C24 | C25 | C3 | C4 | 0.6° | 0.6° |
| C24 | C25 | C3 | S1 | 179.1° | 179.7° |
| C8 | N1 | C9 | H1 | 180.0° | 179.7° |
| C8 | N1 | C9 | S2 | 5.9° | 0.2° |
| C8 | N1 | C9 | N2 | 170.1° | 179.8° |
| N1 | C8 | C7 | H4 | 140.0° | 60.0° |
| N1 | C8 | C7 | H5 | 18.4° | 60.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | H2 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 175.5° | 149.9° |
| C5 | C6 | C7 | H5 | 53.9° | 30.0° |
| C5 | C6 | C24 | H11 | 179.0° | 180.0° |
| N1 | C9 | S2 | N2 | 176.5° | 180.0° |
| N1 | C9 | S2 | C11 | 177.6° | 179.9° |
| N1 | C9 | N2 | C10 | 178.7° | 180.0° |
| C25 | C3 | C4 | C5 | 0.9° | 0.6° |
| C25 | C3 | C4 | S1 | 178.6° | 179.6° |
| C25 | C3 | S1 | O1 | 33.3° | 154.3° |
| C25 | C3 | S1 | C2 | 85.8° | 89.6° |
| C25 | C3 | S1 | O2 | 157.1° | 26.4° |
| C25 | C3 | C4 | H2 | 179.1° | 179.6° |
| C3 | C25 | C24 | H11 | 179.7° | 179.7° |
| S2 | C9 | N2 | C10 | 2.0° | 0.1° |
| C9 | S2 | C11 | C12 | 179.8° | 180.0° |
| C9 | S2 | C11 | C10 | 0.1° | 0.2° |
| S2 | C9 | N1 | H1 | 174.1° | 179.9° |
| C11 | S2 | C9 | N2 | 1.1° | 0.1° |
| S2 | C11 | C12 | C17 | 48.6° | 131.9° |
| S2 | C11 | C10 | N2 | 1.0° | 0.3° |
| S2 | C11 | C12 | C10 | 179.9° | 179.8° |
| S2 | C11 | C12 | C13 | 129.9° | 48.1° |
| S2 | C11 | C10 | C18 | 178.0° | 180.0° |
| C9 | N2 | C10 | C11 | 2.0° | 0.2° |
| C9 | N2 | C10 | C18 | 179.2° | 180.0° |
| N2 | C9 | N1 | H1 | 9.9° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | S1 | 179.5° | 179.7° |
| C16 | C17 | C12 | H8 | 180.0° | 179.3° |
| C17 | C16 | C15 | H18 | 180.0° | 179.2° |
| C16 | C17 | C12 | C11 | 179.7° | 179.5° |
| C16 | C17 | C12 | C13 | 1.2° | 0.5° |
| C17 | C16 | C15 | C14 | 0.1° | 0.5° |
| C17 | C16 | C15 | H7 | 179.9° | 179.5° |
| C12 | C17 | C16 | C15 | 0.7° | 0.8° |
| C17 | C12 | C11 | C13 | 178.5° | 180.0° |
| C17 | C12 | C11 | C10 | 131.4° | 48.3° |
| C17 | C12 | C13 | C14 | 1.1° | 0.0° |
| C17 | C12 | C13 | H6 | 178.9° | 179.8° |
| C12 | C17 | C16 | H18 | 179.3° | 180.0° |
| C4 | C3 | S1 | O1 | 148.2° | 26.1° |
| C4 | C3 | S1 | C2 | 92.7° | 90.0° |
| C4 | C3 | S1 | O2 | 24.4° | 153.9° |
| C3 | C4 | C5 | H3 | 179.8° | 179.7° |
| C4 | C3 | C25 | H17 | 179.4° | 179.7° |
| C3 | S1 | O1 | C2 | 118.1° | 111.7° |
| C3 | S1 | O1 | O2 | 123.8° | 116.8° |
| C3 | S1 | C2 | O2 | 119.8° | 111.6° |
| C3 | S1 | C2 | C1 | 50.9° | 180.0° |
| S1 | C3 | C4 | H2 | 0.5° | 0.0° |
| C3 | S1 | C2 | H15 | 69.4° | 60.0° |
| C3 | S1 | C2 | H16 | 171.1° | 60.0° |
| S1 | C3 | C25 | H17 | 0.9° | 0.1° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | C17 | H8 | 179.3° | 180.0° |
| C16 | C15 | C14 | H19 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 179.1° | 179.9° |
| N2 | C10 | C11 | C18 | 177.0° | 179.7° |
| N2 | C10 | C18 | C23 | 129.7° | 49.2° |
| N2 | C10 | C18 | C19 | 49.4° | 130.1° |
| C12 | C11 | C10 | C18 | 2.1° | 0.2° |
| C11 | C12 | C13 | C14 | 179.6° | 179.9° |
| C11 | C12 | C13 | H6 | 0.4° | 0.3° |
| C11 | C12 | C17 | H8 | 0.3° | 0.2° |
| C10 | C11 | C12 | C13 | 50.1° | 131.7° |
| C11 | C10 | C18 | C23 | 53.5° | 130.5° |
| C11 | C10 | C18 | C19 | 127.4° | 50.2° |
| O1 | S1 | C2 | O2 | 120.8° | 136.7° |
| O1 | S1 | C2 | C1 | 170.3° | 68.4° |
| O1 | S1 | C2 | H15 | 50.0° | 171.6° |
| O1 | S1 | C2 | H16 | 69.5° | 51.7° |
| CL2 | C23 | C18 | C10 | 0.4° | 0.7° |
| CL2 | C23 | C18 | C22 | 179.9° | 179.3° |
| CL2 | C23 | C18 | C19 | 179.5° | 180.0° |
| CL2 | C23 | C22 | C21 | 179.9° | 179.8° |
| CL2 | C23 | C22 | H10 | 0.1° | 0.3° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C13 | C12 | C17 | H8 | 178.8° | 179.8° |
| C12 | C13 | C14 | H19 | 179.5° | 179.7° |
| C10 | C18 | C23 | C19 | 179.1° | 179.3° |
| C10 | C18 | C23 | C22 | 179.8° | 180.0° |
| C10 | C18 | C19 | C20 | 179.9° | 179.8° |
| C10 | C18 | C19 | H20 | 0.1° | 0.8° |
| S1 | C2 | C1 | H15 | 120.3° | 120.0° |
| S1 | C2 | C1 | H16 | 120.2° | 120.0° |
| S1 | C2 | C1 | H12 | 180.0° | 60.0° |
| S1 | C2 | C1 | H13 | 60.0° | 60.0° |
| S1 | C2 | C1 | H14 | 60.0° | 180.0° |
| S1 | C2 | H15 | H16 | 119.2° | 120.0° |
| O2 | S1 | C2 | C1 | 68.9° | 68.4° |
| O2 | S1 | C2 | H15 | 170.8° | 51.6° |
| O2 | S1 | C2 | H16 | 51.3° | 171.6° |
| C15 | C14 | C13 | H19 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 179.5° | 180.0° |
| C14 | C15 | C16 | H18 | 179.9° | 179.7° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 119.2° | 120.0° |
| C23 | C18 | C19 | C20 | 0.7° | 0.5° |
| C18 | C23 | C22 | C21 | 0.2° | 0.5° |
| C18 | C23 | C22 | H10 | 179.8° | 179.5° |
| C23 | C18 | C19 | H20 | 179.3° | 179.9° |
| C19 | C18 | C23 | C22 | 0.6° | 0.7° |
| C18 | C19 | C20 | H20 | 180.0° | 179.4° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | CL1 | 179.9° | 179.7° |
| C23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | H9 | 179.8° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | CL1 | 179.7° | 179.8° |
| C19 | C20 | C21 | H9 | 179.9° | 179.8° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C22 | C21 | C20 | CL1 | 179.6° | 180.0° |
| C20 | C21 | C22 | H10 | 179.8° | 180.0° |
| C21 | C20 | C19 | H20 | 179.6° | 179.5° |
| CL1 | C20 | C21 | H9 | 0.4° | 0.0° |
| CL1 | C20 | C19 | H20 | 0.1° | 0.3° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H6 | C13 | C14 | H19 | 0.5° | 0.1° |
| H7 | C15 | C16 | H18 | 0.1° | 0.3° |
| H7 | C15 | C14 | H19 | 0.0° | 0.0° |
| H8 | C17 | C16 | H18 | 0.7° | 0.8° |
| H9 | C21 | C22 | H10 | 0.2° | 0.1° |
| H11 | C24 | C25 | H17 | 0.3° | 0.0° |
| H12 | C1 | H13 | H14 | 119.9° | 120.1° |
| H12 | C1 | C2 | H15 | 59.7° | 60.0° |
| H12 | C1 | C2 | H16 | 59.8° | 180.0° |
| H13 | C1 | C2 | H15 | 179.7° | 180.0° |
| H13 | C1 | C2 | H16 | 60.2° | 60.0° |
| H14 | C1 | C2 | H15 | 60.3° | 60.1° |
| H14 | C1 | C2 | H16 | 179.8° | 59.9° |
