VLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C26 | sing | 1.53Å | 1.53Å | |
| C19 | S18 | sing | 1.81Å | 1.78Å | |
| C10 | N9 | sing | 1.47Å | 1.48Å | |
| S18 | C3 | sing | 1.76Å | 1.70Å | |
| N4 | C3 | doub | 1.31Å | 1.40Å | |
| N4 | C5 | sing | 1.34Å | 1.39Å | |
| N9 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.43Å | |
| C5 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| N8 | C7 | doub | 1.30Å | 1.36Å | Aromatic |
| N2 | C12 | sing | 1.40Å | 1.41Å | |
| N2 | C1 | sing | 1.35Å | 1.42Å | |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.48Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O11 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H16 | 120.2° | 120.0° |
| C23 | C22 | H17 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C21 | C22 | H17 | 119.9° | 120.0° |
| C22 | C21 | H18 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H15 | 120.0° | 120.0° |
| C24 | C23 | H16 | 120.2° | 120.0° |
| C21 | C20 | C25 | 119.1° | 120.0° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C20 | C21 | H18 | 119.9° | 120.0° |
| C24 | C25 | C20 | 120.7° | 120.0° |
| C24 | C25 | H14 | 119.6° | 120.0° |
| C25 | C24 | H15 | 120.0° | 120.0° |
| C25 | C20 | C19 | 120.3° | 120.0° |
| C20 | C25 | H14 | 119.7° | 120.0° |
| C20 | C19 | C26 | 111.3° | 109.5° |
| C20 | C19 | S18 | 109.2° | 109.4° |
| C20 | C19 | H10 | 110.0° | 109.5° |
| C26 | C19 | S18 | 110.2° | 109.5° |
| C26 | C19 | H10 | 109.4° | 109.5° |
| C19 | C26 | H11 | 109.5° | 109.5° |
| C19 | C26 | H12 | 109.5° | 109.5° |
| C19 | C26 | H13 | 109.5° | 109.4° |
| C19 | S18 | C3 | 111.0° | 100.0° |
| S18 | C19 | H10 | 106.6° | 109.5° |
| C10 | N9 | C5 | 132.9° | 125.8° |
| C10 | N9 | N8 | 115.1° | 125.9° |
| N9 | C10 | H2 | 109.5° | 109.5° |
| N9 | C10 | H3 | 109.5° | 109.5° |
| N9 | C10 | H4 | 109.5° | 109.5° |
| S18 | C3 | N4 | 119.0° | 119.0° |
| S18 | C3 | N2 | 119.9° | 119.0° |
| C3 | N4 | C5 | 119.1° | 121.2° |
| N4 | C3 | N2 | 121.2° | 122.0° |
| N4 | C5 | N9 | 131.8° | 133.9° |
| N4 | C5 | C6 | 123.2° | 119.5° |
| C5 | N9 | N8 | 112.0° | 108.3° |
| N9 | C5 | C6 | 105.1° | 106.6° |
| N9 | N8 | C7 | 107.4° | 109.6° |
| C3 | N2 | C12 | 121.1° | 119.9° |
| C3 | N2 | C1 | 121.6° | 120.3° |
| C5 | C6 | C7 | 107.5° | 107.1° |
| C5 | C6 | C1 | 116.8° | 118.7° |
| N8 | C7 | C6 | 108.1° | 108.4° |
| N8 | C7 | H1 | 125.9° | 125.8° |
| C12 | N2 | C1 | 117.3° | 119.9° |
| N2 | C12 | C13 | 116.5° | 120.1° |
| N2 | C12 | C17 | 123.2° | 120.1° |
| N2 | C1 | C6 | 118.3° | 118.3° |
| N2 | C1 | O11 | 121.0° | 120.9° |
| C7 | C6 | C1 | 135.7° | 134.1° |
| C6 | C7 | H1 | 126.0° | 125.8° |
| C6 | C1 | O11 | 120.7° | 120.8° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C13 | C12 | C17 | 120.3° | 119.9° |
| C12 | C13 | H5 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C14 | C13 | H5 | 119.8° | 120.0° |
| C13 | C14 | H6 | 120.2° | 120.0° |
| C12 | C17 | C16 | 119.6° | 119.9° |
| C12 | C17 | H9 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H6 | 120.2° | 120.0° |
| C14 | C15 | H7 | 119.9° | 119.9° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C17 | C16 | H8 | 120.0° | 120.0° |
| C16 | C17 | H9 | 120.2° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C15 | C16 | H8 | 120.0° | 119.9° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H11 | C26 | H12 | 109.4° | 109.5° |
| H11 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H17 | 180.0° | 179.7° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.6° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H15 | 179.7° | 179.9° |
| C23 | C22 | C21 | H18 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C21 | C20 | H18 | 180.0° | 179.4° |
| C22 | C21 | C20 | C25 | 0.2° | 0.6° |
| C22 | C21 | C20 | C19 | 179.8° | 179.6° |
| C21 | C22 | C23 | H16 | 179.8° | 179.7° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.4° | 0.0° |
| C23 | C24 | C25 | H14 | 179.6° | 180.0° |
| C24 | C23 | C22 | H17 | 179.8° | 180.0° |
| C21 | C20 | C25 | C24 | 0.4° | 0.3° |
| C21 | C20 | C25 | C19 | 180.0° | 179.8° |
| C21 | C20 | C19 | C26 | 122.0° | 60.2° |
| C21 | C20 | C19 | S18 | 116.0° | 59.8° |
| C21 | C20 | C19 | H10 | 0.7° | 179.7° |
| C21 | C20 | C25 | H14 | 179.6° | 179.8° |
| C20 | C21 | C22 | H17 | 179.9° | 179.7° |
| C24 | C25 | C20 | H14 | 180.0° | 179.9° |
| C24 | C25 | C20 | C19 | 179.6° | 179.9° |
| C25 | C24 | C23 | H16 | 179.7° | 180.0° |
| C25 | C20 | C19 | C26 | 58.0° | 120.0° |
| C25 | C20 | C19 | S18 | 63.9° | 120.0° |
| C25 | C20 | C19 | H10 | 179.4° | 0.1° |
| C20 | C25 | C24 | H15 | 179.6° | 179.9° |
| C25 | C20 | C21 | H18 | 179.8° | 180.0° |
| C20 | C19 | C26 | S18 | 121.4° | 120.0° |
| C20 | C19 | C26 | H10 | 121.7° | 120.0° |
| C20 | C19 | S18 | H10 | 118.8° | 120.0° |
| C20 | C19 | S18 | C3 | 153.2° | 175.0° |
| C20 | C19 | C26 | H11 | 180.0° | 60.0° |
| C20 | C19 | C26 | H12 | 60.0° | 180.0° |
| C20 | C19 | C26 | H13 | 60.0° | 60.0° |
| C19 | C20 | C25 | H14 | 0.4° | 0.0° |
| C19 | C20 | C21 | H18 | 0.2° | 0.2° |
| C26 | C19 | S18 | H10 | 118.6° | 120.0° |
| C26 | C19 | S18 | C3 | 84.2° | 65.0° |
| C19 | C26 | H11 | H12 | 120.0° | 120.0° |
| C19 | C26 | H11 | H13 | 120.0° | 120.0° |
| C19 | C26 | H12 | H13 | 120.0° | 119.9° |
| C19 | S18 | C3 | N4 | 10.6° | 0.0° |
| C19 | S18 | C3 | N2 | 169.0° | 180.0° |
| S18 | C19 | C26 | H11 | 58.7° | 60.0° |
| S18 | C19 | C26 | H12 | 178.6° | 60.0° |
| S18 | C19 | C26 | H13 | 61.3° | 180.0° |
| C10 | N9 | C5 | N4 | 0.1° | 0.1° |
| C10 | N9 | C5 | N8 | 180.0° | 180.0° |
| C10 | N9 | C5 | C6 | 179.8° | 179.8° |
| C10 | N9 | N8 | C7 | 179.9° | 179.7° |
| N9 | C10 | H2 | H3 | 120.0° | 120.0° |
| N9 | C10 | H2 | H4 | 120.0° | 120.0° |
| N9 | C10 | H3 | H4 | 120.0° | 120.0° |
| S18 | C3 | N4 | N2 | 179.6° | 179.9° |
| S18 | C3 | N4 | C5 | 179.7° | 180.0° |
| S18 | C3 | N2 | C12 | 2.2° | 0.0° |
| S18 | C3 | N2 | C1 | 179.5° | 180.0° |
| C3 | S18 | C19 | H10 | 34.4° | 55.0° |
| C3 | N4 | C5 | N9 | 180.0° | 180.0° |
| C3 | N4 | C5 | C6 | 0.3° | 0.1° |
| N4 | C3 | N2 | C12 | 178.2° | 180.0° |
| N4 | C3 | N2 | C1 | 0.9° | 0.1° |
| N4 | C5 | N9 | C6 | 179.7° | 179.9° |
| N4 | C5 | N9 | N8 | 179.9° | 179.9° |
| C5 | N4 | C3 | N2 | 0.7° | 0.1° |
| N4 | C5 | C6 | C7 | 179.9° | 180.0° |
| N4 | C5 | C6 | C1 | 0.2° | 0.4° |
| C5 | N9 | N8 | C7 | 0.1° | 0.3° |
| N9 | C5 | C6 | C7 | 0.1° | 0.1° |
| N9 | C5 | C6 | C1 | 179.9° | 179.7° |
| C5 | N9 | C10 | H2 | 180.0° | 90.0° |
| C5 | N9 | C10 | H3 | 60.0° | 150.0° |
| C5 | N9 | C10 | H4 | 60.0° | 30.0° |
| N8 | N9 | C5 | C6 | 0.1° | 0.2° |
| N9 | N8 | C7 | C6 | 0.0° | 0.2° |
| N9 | N8 | C7 | H1 | 180.0° | 179.8° |
| N8 | N9 | C10 | H2 | 0.0° | 90.0° |
| N8 | N9 | C10 | H3 | 120.0° | 30.0° |
| N8 | N9 | C10 | H4 | 120.0° | 150.0° |
| C3 | N2 | C12 | C1 | 177.4° | 180.0° |
| C3 | N2 | C1 | C6 | 0.8° | 0.2° |
| C3 | N2 | C12 | C13 | 98.5° | 90.2° |
| C3 | N2 | C12 | C17 | 82.1° | 90.1° |
| C3 | N2 | C1 | O11 | 179.6° | 180.0° |
| C5 | C6 | C7 | N8 | 0.1° | 0.0° |
| C5 | C6 | C1 | N2 | 0.4° | 0.4° |
| C5 | C6 | C7 | C1 | 179.9° | 179.5° |
| C5 | C6 | C1 | O11 | 179.9° | 179.8° |
| C5 | C6 | C7 | H1 | 179.9° | 179.9° |
| N8 | C7 | C6 | H1 | 180.0° | 180.0° |
| N8 | C7 | C6 | C1 | 180.0° | 179.4° |
| C12 | N2 | C1 | C6 | 178.2° | 179.8° |
| N2 | C12 | C13 | C17 | 179.4° | 179.7° |
| N2 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | N2 | C1 | O11 | 2.2° | 0.0° |
| N2 | C12 | C17 | C16 | 179.9° | 179.7° |
| N2 | C12 | C13 | H5 | 0.0° | 0.1° |
| N2 | C12 | C17 | H9 | 0.1° | 0.0° |
| N2 | C1 | C6 | C7 | 179.7° | 179.9° |
| N2 | C1 | C6 | O11 | 179.6° | 179.8° |
| C1 | N2 | C12 | C13 | 78.9° | 89.9° |
| C1 | N2 | C12 | C17 | 100.5° | 89.8° |
| C7 | C6 | C1 | O11 | 0.1° | 0.3° |
| C1 | C6 | C7 | H1 | 0.1° | 0.6° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C17 | C16 | 0.6° | 0.6° |
| C12 | C13 | C14 | H6 | 179.6° | 180.0° |
| C13 | C12 | C17 | H9 | 179.4° | 179.7° |
| C14 | C13 | C12 | C17 | 0.5° | 0.3° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H7 | 179.7° | 180.0° |
| C12 | C17 | C16 | H9 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.4° | 0.6° |
| C17 | C12 | C13 | H5 | 179.4° | 179.8° |
| C12 | C17 | C16 | H8 | 179.5° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.4° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | H5 | 179.6° | 180.0° |
| C14 | C15 | C16 | H8 | 179.7° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 179.7° |
| C17 | C16 | C15 | H7 | 179.7° | 179.7° |
| C16 | C15 | C14 | H6 | 179.7° | 179.9° |
| C15 | C16 | C17 | H9 | 179.6° | 179.7° |
| H2 | C10 | H3 | H4 | 119.9° | 120.0° |
| H5 | C13 | C14 | H6 | 0.4° | 0.1° |
| H6 | C14 | C15 | H7 | 0.3° | 0.0° |
| H7 | C15 | C16 | H8 | 0.3° | 0.0° |
| H8 | C16 | C17 | H9 | 0.5° | 0.0° |
| H10 | C19 | C26 | H11 | 58.3° | 180.0° |
| H10 | C19 | C26 | H12 | 61.7° | 60.0° |
| H10 | C19 | C26 | H13 | 178.3° | 60.0° |
| H11 | C26 | H12 | H13 | 120.0° | 120.0° |
| H14 | C25 | C24 | H15 | 0.4° | 0.0° |
| H15 | C24 | C23 | H16 | 0.3° | 0.0° |
| H16 | C23 | C22 | H17 | 0.2° | 0.0° |
| H17 | C22 | C21 | H18 | 0.1° | 0.3° |
