VLF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S8 | doub | 1.42Å | 1.43Å | |
| O10 | S8 | doub | 1.42Å | 1.43Å | |
| S8 | N11 | sing | 1.66Å | 1.61Å | |
| S8 | C5 | sing | 1.76Å | 1.76Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C20 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.51Å | 1.50Å | |
| C22 | O23 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S8 | O10 | 119.6° | 123.2° |
| O9 | S8 | N11 | 106.8° | 106.3° |
| O9 | S8 | C5 | 107.9° | 106.4° |
| O10 | S8 | N11 | 105.5° | 106.4° |
| O10 | S8 | C5 | 108.1° | 106.4° |
| N11 | S8 | C5 | 108.6° | 107.2° |
| S8 | N11 | C12 | 119.3° | 120.0° |
| S8 | N11 | H18 | 107.0° | 120.1° |
| S8 | C5 | C4 | 119.6° | 120.0° |
| S8 | C5 | C6 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | H9 | 119.6° | 120.0° |
| C15 | C16 | H10 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.0° |
| C15 | C14 | C19 | 118.5° | 120.0° |
| C14 | C15 | H9 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H10 | 119.9° | 120.0° |
| C16 | C17 | H11 | 120.2° | 119.9° |
| N11 | C12 | C13 | 110.5° | 109.5° |
| N11 | C12 | C20 | 109.6° | 109.5° |
| N11 | C12 | H6 | 108.4° | 109.5° |
| C12 | N11 | H18 | 106.9° | 120.0° |
| C13 | C12 | C20 | 113.1° | 109.5° |
| C12 | C13 | C14 | 113.8° | 109.4° |
| C13 | C12 | H6 | 107.5° | 109.5° |
| C12 | C13 | H7 | 108.4° | 109.5° |
| C12 | C13 | H8 | 108.3° | 109.5° |
| C12 | C20 | C22 | 117.5° | 120.0° |
| C12 | C20 | O21 | 121.9° | 120.0° |
| C20 | C12 | H6 | 107.6° | 109.5° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.0° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H16 | 119.1° | 120.0° |
| C20 | C22 | O23 | 117.5° | 109.5° |
| C22 | C20 | O21 | 120.6° | 120.0° |
| C20 | C22 | H14 | 107.4° | 109.5° |
| C20 | C22 | H15 | 107.4° | 109.5° |
| O23 | C22 | H14 | 107.4° | 109.4° |
| O23 | C22 | H15 | 107.4° | 109.5° |
| C22 | O23 | H19 | 109.5° | 114.0° |
| C13 | C14 | C19 | 120.7° | 120.0° |
| C14 | C13 | H7 | 108.4° | 109.4° |
| C14 | C13 | H8 | 108.4° | 109.5° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| C14 | C19 | C18 | 120.7° | 120.0° |
| C14 | C19 | H13 | 119.6° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H11 | 120.2° | 120.1° |
| C17 | C18 | H12 | 119.9° | 119.9° |
| C3 | C2 | C7 | 117.9° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.1° |
| C2 | C3 | H16 | 119.2° | 119.9° |
| C19 | C18 | H12 | 119.9° | 120.0° |
| C18 | C19 | H13 | 119.7° | 120.0° |
| C6 | C7 | C2 | 121.6° | 120.0° |
| C7 | C6 | H2 | 120.4° | 120.0° |
| C6 | C7 | H17 | 119.2° | 120.0° |
| C7 | C2 | C1 | 121.1° | 120.0° |
| C2 | C7 | H17 | 119.2° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S8 | O10 | N11 | 120.2° | 122.9° |
| O9 | S8 | O10 | C5 | 123.8° | 123.0° |
| O9 | S8 | N11 | C5 | 116.1° | 113.5° |
| O9 | S8 | N11 | C12 | 130.2° | 178.5° |
| O9 | S8 | C5 | C4 | 41.7° | 23.5° |
| O9 | S8 | C5 | C6 | 137.3° | 156.2° |
| O9 | S8 | N11 | H18 | 8.8° | 1.5° |
| O10 | S8 | N11 | C5 | 115.7° | 113.5° |
| O10 | S8 | N11 | C12 | 1.9° | 48.5° |
| O10 | S8 | C5 | C4 | 88.9° | 156.5° |
| O10 | S8 | C5 | C6 | 92.0° | 23.2° |
| O10 | S8 | N11 | H18 | 119.4° | 131.5° |
| S8 | N11 | C12 | H18 | 121.4° | 180.0° |
| S8 | N11 | C12 | C13 | 158.9° | 145.0° |
| S8 | N11 | C12 | C20 | 75.8° | 95.0° |
| N11 | S8 | C5 | C4 | 157.1° | 90.0° |
| N11 | S8 | C5 | C6 | 21.9° | 90.4° |
| S8 | N11 | C12 | H6 | 41.4° | 25.0° |
| C5 | S8 | N11 | C12 | 113.8° | 65.0° |
| S8 | C5 | C4 | C6 | 179.0° | 179.6° |
| S8 | C5 | C4 | C3 | 178.9° | 180.0° |
| S8 | C5 | C6 | C7 | 178.9° | 179.7° |
| S8 | C5 | C4 | H1 | 1.1° | 0.4° |
| S8 | C5 | C6 | H2 | 1.0° | 0.3° |
| C5 | S8 | N11 | H18 | 124.9° | 115.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.1° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H11 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 96.0° | 89.8° |
| C15 | C14 | C13 | C19 | 179.1° | 179.8° |
| C15 | C14 | C19 | C18 | 0.0° | 0.5° |
| C15 | C14 | C13 | H7 | 24.7° | 150.3° |
| C15 | C14 | C13 | H8 | 143.4° | 30.3° |
| C14 | C15 | C16 | H10 | 179.9° | 179.9° |
| C15 | C14 | C19 | H13 | 180.0° | 179.8° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C16 | C15 | H9 | 179.9° | 180.0° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| N11 | C12 | C13 | C20 | 123.3° | 120.0° |
| N11 | C12 | C13 | H6 | 118.1° | 120.0° |
| N11 | C12 | C20 | H6 | 117.6° | 120.0° |
| N11 | C12 | C20 | C22 | 122.4° | 165.0° |
| N11 | C12 | C13 | C14 | 170.9° | 65.0° |
| N11 | C12 | C20 | O21 | 56.8° | 15.0° |
| N11 | C12 | C13 | H7 | 68.4° | 55.0° |
| N11 | C12 | C13 | H8 | 50.3° | 175.0° |
| C13 | C12 | C20 | H6 | 118.6° | 120.0° |
| C13 | C12 | C20 | C22 | 113.8° | 75.0° |
| C12 | C13 | C14 | H7 | 120.6° | 120.0° |
| C12 | C13 | C14 | H8 | 120.6° | 120.0° |
| C12 | C13 | C14 | C19 | 84.9° | 90.0° |
| C13 | C12 | C20 | O21 | 67.0° | 105.0° |
| C12 | C13 | H7 | H8 | 118.0° | 120.0° |
| C13 | C12 | N11 | H18 | 37.5° | 35.0° |
| C12 | C20 | C22 | O21 | 179.2° | 180.0° |
| C12 | C20 | C22 | O23 | 159.8° | 180.0° |
| C20 | C12 | C13 | C14 | 47.7° | 175.0° |
| C20 | C12 | C13 | H7 | 168.3° | 65.0° |
| C20 | C12 | C13 | H8 | 73.0° | 55.0° |
| C12 | C20 | C22 | H14 | 38.6° | 60.0° |
| C12 | C20 | C22 | H15 | 79.1° | 60.0° |
| C20 | C12 | N11 | H18 | 162.8° | 85.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.6° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | H16 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 179.0° | 179.7° |
| C20 | C22 | O23 | H14 | 121.2° | 120.0° |
| C20 | C22 | O23 | H15 | 121.1° | 120.1° |
| C22 | C20 | C12 | H6 | 4.8° | 45.0° |
| C20 | C22 | H14 | H15 | 116.3° | 120.0° |
| C20 | C22 | O23 | H19 | 8.5° | 180.0° |
| O23 | C22 | C20 | O21 | 19.5° | 0.0° |
| O23 | C22 | H14 | H15 | 116.4° | 120.0° |
| C13 | C14 | C19 | C18 | 179.1° | 179.8° |
| C14 | C13 | C12 | H6 | 71.0° | 55.0° |
| C14 | C13 | H7 | H8 | 118.0° | 120.0° |
| C13 | C14 | C15 | H9 | 1.0° | 0.0° |
| C13 | C14 | C19 | H13 | 0.9° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.4° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | H17 | 180.0° | 179.4° |
| C14 | C19 | C18 | C17 | 0.0° | 0.4° |
| C14 | C19 | C18 | H13 | 180.0° | 179.8° |
| C19 | C14 | C13 | H7 | 154.4° | 30.0° |
| C19 | C14 | C13 | H8 | 35.7° | 150.0° |
| C19 | C14 | C15 | H9 | 179.9° | 179.8° |
| C14 | C19 | C18 | H12 | 180.0° | 179.7° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | H10 | 179.9° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.8° |
| O21 | C20 | C12 | H6 | 174.4° | 135.0° |
| O21 | C20 | C22 | H14 | 140.6° | 120.0° |
| O21 | C20 | C22 | H15 | 101.7° | 120.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.3° |
| C3 | C2 | C7 | C1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H1 | 179.9° | 179.6° |
| C3 | C2 | C1 | H3 | 90.6° | 89.7° |
| C3 | C2 | C1 | H4 | 149.5° | 30.3° |
| C3 | C2 | C1 | H5 | 29.5° | 150.2° |
| C3 | C2 | C7 | H17 | 179.9° | 179.8° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C6 | C7 | C2 | H17 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 178.9° | 180.0° |
| C2 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C2 | C1 | H3 | 90.5° | 90.0° |
| C7 | C2 | C1 | H4 | 29.4° | 150.0° |
| C7 | C2 | C1 | H5 | 149.5° | 30.1° |
| C7 | C2 | C3 | H16 | 179.9° | 180.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H16 | 1.0° | 0.3° |
| C1 | C2 | C7 | H17 | 1.1° | 0.1° |
| H1 | C4 | C3 | H16 | 0.2° | 0.4° |
| H2 | C6 | C7 | H17 | 0.1° | 0.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | C13 | H7 | 49.7° | 175.0° |
| H6 | C12 | C13 | H8 | 168.4° | 65.0° |
| H6 | C12 | N11 | H18 | 80.0° | 155.0° |
| H9 | C15 | C16 | H10 | 0.1° | 0.1° |
| H10 | C16 | C17 | H11 | 0.1° | 0.0° |
| H11 | C17 | C18 | H12 | 0.0° | 0.0° |
| H12 | C18 | C19 | H13 | 0.0° | 0.1° |
| H14 | C22 | O23 | H19 | 129.6° | 60.0° |
| H15 | C22 | O23 | H19 | 112.7° | 59.9° |
