VHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C24 | sing | 1.49Å | 1.40Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O8 | sing | 1.35Å | 1.39Å | |
| O8 | C9 | sing | 1.43Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.42Å | 1.46Å | |
| O13 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | S20 | sing | 1.75Å | 1.76Å | |
| S20 | C21 | sing | 1.74Å | 1.76Å | |
| C21 | N22 | doub | 1.35Å | 1.32Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.34Å | 1.35Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.35Å | Aromatic |
| C26 | N27 | sing | 1.38Å | 1.33Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 121.2° | 121.2° |
| C1 | C2 | C3 | 120.1° | 118.5° |
| C1 | C2 | C24 | 114.8° | 119.8° |
| C2 | C1 | H1 | 119.4° | 118.6° |
| C1 | C7 | C6 | 118.2° | 119.3° |
| C1 | C7 | O8 | 120.8° | 121.8° |
| C7 | C1 | H1 | 119.4° | 120.2° |
| C3 | C2 | C24 | 125.1° | 121.8° |
| C2 | C3 | C4 | 123.6° | 123.4° |
| C2 | C3 | C5 | 119.1° | 120.2° |
| C2 | C24 | C23 | 119.4° | 123.6° |
| C2 | C24 | N25 | 122.5° | 118.5° |
| C4 | C3 | C5 | 117.3° | 116.4° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C3 | C5 | C6 | 119.7° | 120.7° |
| C3 | C5 | H5 | 120.1° | 119.2° |
| C5 | C6 | C7 | 121.7° | 120.2° |
| C6 | C5 | H5 | 120.1° | 120.2° |
| C5 | C6 | H6 | 119.1° | 120.1° |
| C6 | C7 | O8 | 121.0° | 119.0° |
| C7 | C6 | H6 | 119.2° | 119.7° |
| C7 | O8 | C9 | 117.2° | 119.8° |
| O8 | C9 | C10 | 117.7° | 108.4° |
| O8 | C9 | H9 | 106.8° | 110.2° |
| O8 | C9 | H9A | 106.8° | 109.4° |
| C9 | C10 | C11 | 112.9° | 109.5° |
| C10 | C9 | H9 | 106.8° | 110.2° |
| C10 | C9 | H9A | 106.8° | 109.4° |
| C9 | C10 | H10 | 108.3° | 109.6° |
| C9 | C10 | H10A | 108.3° | 109.4° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | H10 | 108.3° | 109.5° |
| C11 | C10 | H10A | 108.3° | 109.4° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| C10 | C11 | H11A | 108.6° | 109.5° |
| C11 | C12 | O13 | 102.3° | 110.3° |
| C12 | C11 | H11 | 108.6° | 109.4° |
| C12 | C11 | H11A | 108.6° | 109.6° |
| C11 | C12 | H12 | 112.0° | 109.1° |
| C11 | C12 | H12A | 111.9° | 109.4° |
| C12 | O13 | C14 | 117.9° | 117.7° |
| O13 | C12 | H12 | 111.9° | 109.2° |
| O13 | C12 | H12A | 111.9° | 109.1° |
| O13 | C14 | C15 | 115.3° | 119.8° |
| O13 | C14 | C16 | 125.2° | 120.2° |
| C15 | C14 | C16 | 119.5° | 120.1° |
| C14 | C15 | C19 | 119.6° | 120.2° |
| C14 | C15 | H15 | 120.2° | 118.6° |
| C14 | C16 | C17 | 120.4° | 120.0° |
| C14 | C16 | H16 | 119.8° | 120.2° |
| C15 | C19 | C18 | 121.4° | 118.7° |
| C15 | C19 | S20 | 121.6° | 124.6° |
| C19 | C15 | H15 | 120.2° | 121.1° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C17 | C16 | H16 | 119.8° | 119.8° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | C19 | 119.2° | 120.7° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | H18 | 120.4° | 120.4° |
| C18 | C19 | S20 | 117.0° | 116.6° |
| C19 | C18 | H18 | 120.4° | 118.9° |
| C19 | S20 | C21 | 106.4° | 108.6° |
| S20 | C21 | N22 | 115.1° | 114.9° |
| S20 | C21 | C23 | 122.8° | 128.0° |
| N22 | C21 | C23 | 122.2° | 117.0° |
| C21 | N22 | C26 | 117.7° | 122.3° |
| C21 | C23 | C24 | 119.0° | 119.9° |
| C21 | C23 | H23 | 120.6° | 121.4° |
| N22 | C26 | N25 | 122.3° | 120.6° |
| N22 | C26 | N27 | 119.0° | 119.6° |
| C23 | C24 | N25 | 118.0° | 118.0° |
| C24 | C23 | H23 | 120.5° | 118.7° |
| C24 | N25 | C26 | 120.6° | 122.1° |
| N25 | C26 | N27 | 118.4° | 119.8° |
| C26 | N27 | HN27 | 109.5° | 120.0° |
| C26 | N27 | HN2A | 109.4° | 120.0° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| H9 | C9 | H9A | 112.0° | 109.3° |
| H10 | C10 | H10A | 110.6° | 109.5° |
| H11 | C11 | H11A | 110.3° | 109.3° |
| H12 | C12 | H12A | 106.9° | 109.6° |
| HN27 | N27 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C24 | 179.1° | 179.6° |
| C1 | C2 | C3 | C4 | 179.6° | 179.0° |
| C1 | C2 | C3 | C5 | 0.1° | 0.7° |
| C2 | C1 | C7 | C6 | 2.0° | 0.2° |
| C2 | C1 | C7 | O8 | 177.9° | 179.4° |
| C1 | C2 | C24 | C23 | 50.4° | 14.3° |
| C1 | C2 | C24 | N25 | 126.0° | 164.5° |
| C7 | C1 | C2 | C3 | 0.8° | 0.7° |
| C7 | C1 | C2 | C24 | 180.0° | 179.7° |
| C1 | C7 | C6 | C5 | 2.4° | 0.3° |
| C1 | C7 | C6 | O8 | 179.9° | 179.7° |
| C1 | C7 | O8 | C9 | 4.3° | 60.1° |
| C1 | C7 | C6 | H6 | 177.6° | 179.3° |
| C2 | C3 | C4 | C5 | 179.5° | 179.7° |
| C2 | C3 | C5 | C6 | 0.2° | 0.1° |
| C3 | C2 | C24 | C23 | 130.4° | 165.3° |
| C3 | C2 | C24 | N25 | 53.2° | 16.0° |
| C3 | C2 | C1 | H1 | 179.2° | 178.9° |
| C2 | C3 | C4 | H4 | 90.3° | 90.0° |
| C2 | C3 | C4 | H4A | 149.7° | 150.0° |
| C2 | C3 | C4 | H4B | 29.7° | 30.0° |
| C2 | C3 | C5 | H5 | 179.8° | 180.0° |
| C24 | C2 | C3 | C4 | 0.5° | 0.6° |
| C24 | C2 | C3 | C5 | 179.0° | 179.8° |
| C2 | C24 | C23 | C21 | 176.5° | 177.4° |
| C2 | C24 | C23 | N25 | 176.6° | 178.8° |
| C2 | C24 | N25 | C26 | 179.8° | 179.7° |
| C24 | C2 | C1 | H1 | 0.0° | 0.6° |
| C2 | C24 | C23 | H23 | 3.5° | 5.7° |
| C4 | C3 | C5 | C6 | 179.3° | 179.6° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C5 | H5 | 0.7° | 0.3° |
| C3 | C5 | C6 | H5 | 180.0° | 179.9° |
| C3 | C5 | C6 | C7 | 1.5° | 0.4° |
| C5 | C3 | C4 | H4 | 90.2° | 90.4° |
| C5 | C3 | C4 | H4A | 29.8° | 29.6° |
| C5 | C3 | C4 | H4B | 149.8° | 149.7° |
| C3 | C5 | C6 | H6 | 178.5° | 179.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.6° |
| C5 | C6 | C7 | O8 | 177.5° | 180.0° |
| C6 | C7 | O8 | C9 | 175.5° | 120.2° |
| C6 | C7 | C1 | H1 | 178.0° | 179.4° |
| C7 | C6 | C5 | H5 | 178.5° | 179.5° |
| C7 | O8 | C9 | C10 | 167.1° | 145.9° |
| O8 | C7 | C1 | H1 | 2.1° | 0.9° |
| O8 | C7 | C6 | H6 | 2.5° | 0.4° |
| C7 | O8 | C9 | H9 | 47.1° | 25.3° |
| C7 | O8 | C9 | H9A | 72.9° | 94.8° |
| O8 | C9 | C10 | H9 | 120.0° | 120.6° |
| O8 | C9 | C10 | H9A | 120.0° | 119.2° |
| O8 | C9 | C10 | C11 | 179.8° | 119.6° |
| O8 | C9 | H9 | H9A | 116.6° | 120.3° |
| O8 | C9 | C10 | H10 | 59.8° | 120.3° |
| O8 | C9 | C10 | H10A | 60.2° | 0.3° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 120.0° | 119.8° |
| C9 | C10 | C11 | C12 | 69.0° | 48.5° |
| C10 | C9 | H9 | H9A | 116.6° | 120.2° |
| C9 | C10 | H10 | H10A | 118.6° | 120.0° |
| C9 | C10 | C11 | H11 | 51.0° | 71.4° |
| C9 | C10 | C11 | H11A | 171.0° | 168.8° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.2° |
| C10 | C11 | C12 | O13 | 87.6° | 142.5° |
| C11 | C10 | C9 | H9 | 60.2° | 1.0° |
| C11 | C10 | C9 | H9A | 59.8° | 121.2° |
| C11 | C10 | H10 | H10A | 118.6° | 119.9° |
| C10 | C11 | H11 | H11A | 118.9° | 119.9° |
| C10 | C11 | C12 | H12 | 152.4° | 22.5° |
| C10 | C11 | C12 | H12A | 32.3° | 97.5° |
| C11 | C12 | O13 | H12 | 120.0° | 119.9° |
| C11 | C12 | O13 | H12A | 120.0° | 120.3° |
| C11 | C12 | O13 | C14 | 166.7° | 131.2° |
| C12 | C11 | C10 | H10 | 171.0° | 168.7° |
| C12 | C11 | C10 | H10A | 50.9° | 71.3° |
| C12 | C11 | H11 | H11A | 118.9° | 120.1° |
| C11 | C12 | H12 | H12A | 122.9° | 119.9° |
| C12 | O13 | C14 | C15 | 169.9° | 59.0° |
| C12 | O13 | C14 | C16 | 13.2° | 121.4° |
| O13 | C12 | C11 | H11 | 32.4° | 97.5° |
| O13 | C12 | C11 | H11A | 152.4° | 22.3° |
| O13 | C12 | H12 | H12A | 122.9° | 119.5° |
| O13 | C14 | C15 | C16 | 177.1° | 179.6° |
| O13 | C14 | C15 | C19 | 180.0° | 178.1° |
| O13 | C14 | C16 | C17 | 179.5° | 179.6° |
| C14 | O13 | C12 | H12 | 73.3° | 108.9° |
| C14 | O13 | C12 | H12A | 46.7° | 11.0° |
| O13 | C14 | C15 | H15 | 0.0° | 5.1° |
| O13 | C14 | C16 | H16 | 0.5° | 0.4° |
| C14 | C15 | C19 | H15 | 180.0° | 176.7° |
| C15 | C14 | C16 | C17 | 2.7° | 0.8° |
| C14 | C15 | C19 | C18 | 3.6° | 2.5° |
| C14 | C15 | C19 | S20 | 179.4° | 176.5° |
| C15 | C14 | C16 | H16 | 177.3° | 179.1° |
| C16 | C14 | C15 | C19 | 2.9° | 2.3° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 3.1° | 0.4° |
| C16 | C14 | C15 | H15 | 177.1° | 174.4° |
| C14 | C16 | C17 | H17 | 176.9° | 180.0° |
| C15 | C19 | C18 | C17 | 4.0° | 1.3° |
| C15 | C19 | C18 | S20 | 177.1° | 179.1° |
| C15 | C19 | S20 | C21 | 43.6° | 14.1° |
| C15 | C19 | C18 | H18 | 176.0° | 177.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 3.7° | 0.1° |
| C16 | C17 | C18 | H18 | 176.3° | 179.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.0° |
| C17 | C18 | C19 | S20 | 178.9° | 177.7° |
| C18 | C17 | C16 | H16 | 176.9° | 179.7° |
| C18 | C19 | S20 | C21 | 139.3° | 164.9° |
| C18 | C19 | C15 | H15 | 176.3° | 174.1° |
| C19 | C18 | C17 | H17 | 176.3° | 179.7° |
| C19 | S20 | C21 | N22 | 158.7° | 167.9° |
| C19 | S20 | C21 | C23 | 20.4° | 15.1° |
| S20 | C19 | C15 | H15 | 0.6° | 6.9° |
| S20 | C19 | C18 | H18 | 1.1° | 3.3° |
| S20 | C21 | N22 | C23 | 179.1° | 177.3° |
| S20 | C21 | N22 | C26 | 178.2° | 178.7° |
| S20 | C21 | C23 | C24 | 176.6° | 179.1° |
| S20 | C21 | C23 | H23 | 3.4° | 4.0° |
| N22 | C21 | C23 | C24 | 2.4° | 4.0° |
| C21 | N22 | C26 | N25 | 3.1° | 1.3° |
| C21 | N22 | C26 | N27 | 176.8° | 178.7° |
| N22 | C21 | C23 | H23 | 177.6° | 172.9° |
| C23 | C21 | N22 | C26 | 0.9° | 4.0° |
| C21 | C23 | C24 | H23 | 180.0° | 176.9° |
| C21 | C23 | C24 | N25 | 0.1° | 1.4° |
| N22 | C26 | N25 | C24 | 5.5° | 1.6° |
| N22 | C26 | N25 | N27 | 173.8° | 180.0° |
| N22 | C26 | N27 | HN27 | 0.0° | 0.1° |
| N22 | C26 | N27 | HN2A | 120.0° | 180.0° |
| C23 | C24 | N25 | C26 | 3.7° | 1.5° |
| C24 | N25 | C26 | N27 | 179.3° | 178.4° |
| N25 | C24 | C23 | H23 | 179.9° | 175.6° |
| N25 | C26 | N27 | HN27 | 174.0° | 179.9° |
| N25 | C26 | N27 | HN2A | 66.0° | 0.0° |
| C26 | N27 | HN27 | HN2A | 120.0° | 180.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 1.5° | 0.9° |
| H9 | C9 | C10 | H10 | 179.8° | 119.1° |
| H9 | C9 | C10 | H10A | 59.8° | 120.9° |
| H9A | C9 | C10 | H10 | 60.2° | 1.0° |
| H9A | C9 | C10 | H10A | 179.8° | 119.0° |
| H10 | C10 | C11 | H11 | 69.0° | 48.7° |
| H10 | C10 | C11 | H11A | 51.0° | 71.1° |
| H10A | C10 | C11 | H11 | 170.9° | 168.7° |
| H10A | C10 | C11 | H11A | 69.0° | 49.0° |
| H11 | C11 | C12 | H12 | 87.6° | 142.5° |
| H11 | C11 | C12 | H12A | 152.4° | 22.5° |
| H11A | C11 | C12 | H12 | 32.4° | 97.6° |
| H11A | C11 | C12 | H12A | 87.6° | 142.4° |
| H16 | C16 | C17 | H17 | 3.1° | 0.1° |
| H17 | C17 | C18 | H18 | 3.7° | 1.3° |
