VSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C20 | O29 | sing | 1.45Å | 1.44Å | |
| O27 | C12 | doub | 1.22Å | 1.23Å | |
| O29 | C12 | sing | 1.35Å | 1.46Å | |
| C12 | N26 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N26 | C7 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C6 | C9 | sing | 1.48Å | 1.50Å | |
| C6 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O28 | sing | 1.36Å | 1.37Å | |
| C9 | N23 | doub | 1.31Å | 1.36Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.41Å | Aromatic |
| N25 | C11 | sing | 1.38Å | 1.36Å | |
| C5 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | N22 | doub | 1.33Å | 1.36Å | Aromatic |
| N24 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| N24 | C19 | sing | 1.47Å | 1.49Å | |
| O28 | C18 | sing | 1.43Å | 1.42Å | |
| C10 | N21 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C13 | sing | 1.53Å | 1.52Å | |
| N22 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N26 | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| N25 | H24 | sing | 0.97Å | 1.00Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C20 | C16 | 111.6° | 109.5° |
| C15 | C20 | C17 | 109.0° | 109.4° |
| C15 | C20 | O29 | 106.9° | 109.5° |
| C20 | C15 | H7 | 109.5° | 109.5° |
| C20 | C15 | H8 | 109.5° | 109.5° |
| C20 | C15 | H9 | 109.5° | 109.5° |
| C16 | C20 | C17 | 108.9° | 109.5° |
| C16 | C20 | O29 | 112.0° | 109.5° |
| C20 | C16 | H4 | 109.5° | 109.4° |
| C20 | C16 | H5 | 109.5° | 109.5° |
| C20 | C16 | H6 | 109.5° | 109.5° |
| C17 | C20 | O29 | 108.3° | 109.4° |
| C20 | C17 | H1 | 109.5° | 109.4° |
| C20 | C17 | H2 | 109.5° | 109.4° |
| C20 | C17 | H3 | 109.4° | 109.4° |
| C20 | O29 | C12 | 125.4° | 117.0° |
| O27 | C12 | O29 | 118.6° | 120.0° |
| O27 | C12 | N26 | 123.0° | 120.0° |
| O29 | C12 | N26 | 118.2° | 120.0° |
| C12 | N26 | C7 | 125.7° | 120.0° |
| C12 | N26 | H10 | 117.1° | 120.0° |
| C1 | C2 | C7 | 120.4° | 120.1° |
| C2 | C1 | C6 | 120.8° | 120.0° |
| C1 | C2 | H11 | 119.8° | 120.0° |
| C2 | C1 | H16 | 119.6° | 120.0° |
| C2 | C7 | N26 | 123.7° | 119.9° |
| C2 | C7 | C8 | 119.2° | 120.1° |
| C7 | C2 | H11 | 119.8° | 119.9° |
| C1 | C6 | C9 | 122.0° | 120.0° |
| C1 | C6 | C3 | 118.5° | 119.9° |
| C6 | C1 | H16 | 119.6° | 120.0° |
| N26 | C7 | C8 | 117.1° | 120.0° |
| C7 | N26 | H10 | 117.2° | 120.0° |
| C7 | C8 | C3 | 120.7° | 120.0° |
| C7 | C8 | O28 | 116.9° | 120.0° |
| C14 | C19 | N24 | 111.8° | 109.5° |
| C14 | C19 | C13 | 112.1° | 109.4° |
| C14 | C19 | H17 | 107.6° | 109.4° |
| C19 | C14 | H18 | 109.5° | 109.5° |
| C19 | C14 | H19 | 109.5° | 109.5° |
| C19 | C14 | H20 | 109.5° | 109.4° |
| C9 | C6 | C3 | 119.5° | 120.0° |
| C6 | C9 | N23 | 125.0° | 126.3° |
| C6 | C9 | C5 | 127.5° | 126.3° |
| C6 | C3 | C8 | 120.4° | 119.9° |
| C6 | C3 | H15 | 119.8° | 120.1° |
| C3 | C8 | O28 | 122.4° | 120.0° |
| C8 | C3 | H15 | 119.8° | 120.1° |
| C8 | O28 | C18 | 120.3° | 117.0° |
| N23 | C9 | C5 | 107.4° | 107.3° |
| C9 | N23 | N24 | 106.9° | 109.9° |
| C9 | C5 | C11 | 134.3° | 135.0° |
| C9 | C5 | C10 | 108.4° | 106.4° |
| N23 | N24 | C10 | 110.7° | 109.4° |
| N23 | N24 | C19 | 116.9° | 125.3° |
| N25 | C11 | C5 | 121.2° | 120.8° |
| N25 | C11 | N22 | 118.7° | 120.8° |
| C11 | N25 | H24 | 109.5° | 120.0° |
| C11 | N25 | H25 | 109.5° | 120.0° |
| C11 | C5 | C10 | 117.3° | 118.5° |
| C5 | C11 | N22 | 120.0° | 118.4° |
| C5 | C10 | N24 | 106.6° | 106.9° |
| C5 | C10 | N21 | 120.6° | 118.6° |
| C11 | N22 | C4 | 120.9° | 121.1° |
| C10 | N24 | C19 | 132.4° | 125.3° |
| N24 | C10 | N21 | 132.8° | 134.5° |
| N24 | C19 | C13 | 109.2° | 109.5° |
| N24 | C19 | H17 | 108.2° | 109.5° |
| O28 | C18 | H12 | 109.5° | 109.5° |
| O28 | C18 | H13 | 109.5° | 109.4° |
| O28 | C18 | H14 | 109.5° | 109.5° |
| C10 | N21 | C4 | 120.2° | 120.7° |
| C13 | C19 | H17 | 107.8° | 109.5° |
| C19 | C13 | H21 | 109.5° | 109.5° |
| C19 | C13 | H22 | 109.5° | 109.5° |
| C19 | C13 | H23 | 109.5° | 109.5° |
| N22 | C4 | N21 | 121.1° | 122.7° |
| N22 | C4 | H26 | 119.4° | 118.7° |
| N21 | C4 | H26 | 119.5° | 118.6° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H4 | C16 | H6 | 109.4° | 109.4° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H20 | 109.4° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | N25 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C20 | C16 | C17 | 120.4° | 120.0° |
| C15 | C20 | C16 | O29 | 119.9° | 120.0° |
| C15 | C20 | C17 | O29 | 116.0° | 120.0° |
| C15 | C20 | O29 | C12 | 90.3° | 60.0° |
| C15 | C20 | C17 | H1 | 180.0° | 180.0° |
| C15 | C20 | C17 | H2 | 60.0° | 60.0° |
| C15 | C20 | C17 | H3 | 60.0° | 60.0° |
| C15 | C20 | C16 | H4 | 180.0° | 180.0° |
| C15 | C20 | C16 | H5 | 60.0° | 60.0° |
| C15 | C20 | C16 | H6 | 60.0° | 60.0° |
| C20 | C15 | H7 | H8 | 120.0° | 120.0° |
| C20 | C15 | H7 | H9 | 120.0° | 120.0° |
| C20 | C15 | H8 | H9 | 120.0° | 120.0° |
| C16 | C20 | C17 | O29 | 122.0° | 120.1° |
| C16 | C20 | O29 | C12 | 32.3° | 180.0° |
| C16 | C20 | C17 | H1 | 58.0° | 60.0° |
| C16 | C20 | C17 | H2 | 178.0° | 59.9° |
| C16 | C20 | C17 | H3 | 62.0° | 180.0° |
| C20 | C16 | H4 | H5 | 120.0° | 120.0° |
| C20 | C16 | H4 | H6 | 120.0° | 119.9° |
| C20 | C16 | H5 | H6 | 120.0° | 120.0° |
| C16 | C20 | C15 | H7 | 180.0° | 60.0° |
| C16 | C20 | C15 | H8 | 60.0° | 60.0° |
| C16 | C20 | C15 | H9 | 60.0° | 180.0° |
| C17 | C20 | O29 | C12 | 152.4° | 60.0° |
| C20 | C17 | H1 | H2 | 120.0° | 120.0° |
| C20 | C17 | H1 | H3 | 120.0° | 120.0° |
| C20 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | C20 | C16 | H4 | 59.6° | 60.0° |
| C17 | C20 | C16 | H5 | 60.4° | 180.0° |
| C17 | C20 | C16 | H6 | 179.6° | 59.9° |
| C17 | C20 | C15 | H7 | 59.6° | 60.0° |
| C17 | C20 | C15 | H8 | 179.7° | 180.0° |
| C17 | C20 | C15 | H9 | 60.3° | 60.0° |
| C20 | O29 | C12 | O27 | 41.3° | 0.0° |
| C20 | O29 | C12 | N26 | 142.2° | 179.8° |
| O29 | C20 | C17 | H1 | 64.0° | 60.0° |
| O29 | C20 | C17 | H2 | 56.0° | 180.0° |
| O29 | C20 | C17 | H3 | 176.0° | 60.0° |
| O29 | C20 | C16 | H4 | 60.1° | 60.0° |
| O29 | C20 | C16 | H5 | 179.9° | 60.0° |
| O29 | C20 | C16 | H6 | 59.9° | 180.0° |
| O29 | C20 | C15 | H7 | 57.2° | 180.0° |
| O29 | C20 | C15 | H8 | 62.8° | 60.1° |
| O29 | C20 | C15 | H9 | 177.2° | 60.0° |
| O27 | C12 | O29 | N26 | 176.5° | 179.8° |
| O27 | C12 | N26 | C7 | 2.3° | 5.5° |
| O27 | C12 | N26 | H10 | 177.7° | 174.6° |
| O29 | C12 | N26 | C7 | 178.6° | 174.2° |
| O29 | C12 | N26 | H10 | 1.4° | 5.7° |
| C12 | N26 | C7 | C2 | 37.8° | 33.4° |
| C12 | N26 | C7 | H10 | 180.0° | 179.9° |
| C12 | N26 | C7 | C8 | 143.9° | 146.9° |
| C1 | C2 | C7 | H11 | 180.0° | 179.9° |
| C2 | C1 | C6 | H16 | 180.0° | 179.9° |
| C1 | C2 | C7 | N26 | 179.6° | 180.0° |
| C1 | C2 | C7 | C8 | 1.4° | 0.3° |
| C2 | C1 | C6 | C9 | 179.1° | 179.9° |
| C2 | C1 | C6 | C3 | 0.4° | 0.2° |
| C7 | C2 | C1 | C6 | 0.4° | 0.1° |
| C2 | C7 | N26 | C8 | 178.3° | 179.7° |
| C2 | C7 | C8 | C3 | 1.6° | 0.3° |
| C2 | C7 | C8 | O28 | 179.5° | 179.8° |
| C2 | C7 | N26 | H10 | 142.1° | 146.7° |
| C7 | C2 | C1 | H16 | 179.6° | 180.0° |
| C1 | C6 | C9 | C3 | 178.7° | 179.7° |
| C1 | C6 | C3 | C8 | 0.2° | 0.2° |
| C1 | C6 | C9 | N23 | 55.4° | 47.6° |
| C1 | C6 | C9 | C5 | 125.5° | 132.7° |
| C6 | C1 | C2 | H11 | 179.7° | 180.0° |
| C1 | C6 | C3 | H15 | 179.8° | 179.8° |
| N26 | C7 | C8 | C3 | 180.0° | 180.0° |
| N26 | C7 | C8 | O28 | 1.1° | 0.1° |
| N26 | C7 | C2 | H11 | 0.4° | 0.1° |
| C7 | C8 | C3 | C6 | 0.8° | 0.0° |
| C7 | C8 | C3 | O28 | 178.8° | 179.9° |
| C7 | C8 | O28 | C18 | 178.3° | 180.0° |
| C8 | C7 | N26 | H10 | 36.1° | 33.0° |
| C8 | C7 | C2 | H11 | 178.6° | 179.7° |
| C7 | C8 | C3 | H15 | 179.1° | 180.0° |
| C14 | C19 | N24 | N23 | 72.6° | 60.0° |
| C14 | C19 | N24 | C10 | 107.0° | 120.0° |
| C14 | C19 | N24 | C13 | 124.7° | 119.9° |
| C14 | C19 | N24 | H17 | 118.3° | 120.0° |
| C14 | C19 | C13 | H17 | 118.2° | 120.0° |
| C19 | C14 | H18 | H19 | 120.0° | 120.1° |
| C19 | C14 | H18 | H20 | 120.0° | 119.9° |
| C19 | C14 | H19 | H20 | 120.0° | 120.0° |
| C14 | C19 | C13 | H21 | 180.0° | 180.0° |
| C14 | C19 | C13 | H22 | 60.0° | 60.0° |
| C14 | C19 | C13 | H23 | 60.0° | 60.0° |
| C9 | C6 | C3 | C8 | 179.0° | 180.0° |
| C6 | C9 | N23 | C5 | 179.2° | 179.8° |
| C6 | C9 | N23 | N24 | 178.8° | 179.9° |
| C6 | C9 | C5 | C11 | 1.9° | 0.0° |
| C6 | C9 | C5 | C10 | 179.1° | 179.9° |
| C9 | C6 | C3 | H15 | 1.1° | 0.0° |
| C9 | C6 | C1 | H16 | 0.9° | 0.0° |
| C6 | C3 | C8 | H15 | 180.0° | 180.0° |
| C6 | C3 | C8 | O28 | 179.7° | 179.9° |
| C3 | C6 | C9 | N23 | 123.3° | 132.2° |
| C3 | C6 | C9 | C5 | 55.8° | 47.6° |
| C3 | C6 | C1 | H16 | 179.6° | 179.7° |
| C3 | C8 | O28 | C18 | 0.6° | 0.1° |
| C8 | O28 | C18 | H12 | 180.0° | 180.0° |
| C8 | O28 | C18 | H13 | 60.0° | 60.1° |
| C8 | O28 | C18 | H14 | 60.0° | 59.9° |
| O28 | C8 | C3 | H15 | 0.3° | 0.0° |
| N23 | C9 | C5 | C11 | 179.0° | 179.8° |
| N23 | C9 | C5 | C10 | 0.1° | 0.3° |
| C9 | N23 | N24 | C10 | 0.6° | 0.1° |
| C9 | N23 | N24 | C19 | 179.7° | 179.9° |
| C5 | C9 | N23 | N24 | 0.4° | 0.1° |
| C9 | C5 | C11 | N25 | 0.6° | 0.1° |
| C9 | C5 | C11 | C10 | 178.9° | 179.9° |
| C9 | C5 | C11 | N22 | 179.2° | 180.0° |
| C9 | C5 | C10 | N24 | 0.3° | 0.3° |
| C9 | C5 | C10 | N21 | 179.6° | 179.9° |
| N23 | N24 | C10 | C5 | 0.5° | 0.3° |
| N23 | N24 | C10 | C19 | 179.6° | 180.0° |
| N23 | N24 | C10 | N21 | 179.3° | 180.0° |
| N23 | N24 | C19 | C13 | 52.0° | 60.0° |
| N23 | N24 | C19 | H17 | 169.1° | 179.9° |
| N25 | C11 | C5 | N22 | 179.8° | 179.9° |
| N25 | C11 | C5 | C10 | 179.6° | 179.8° |
| N25 | C11 | N22 | C4 | 180.0° | 179.3° |
| C11 | N25 | H24 | H25 | 120.0° | 179.9° |
| C11 | C5 | C10 | N24 | 179.5° | 179.7° |
| C11 | C5 | C10 | N21 | 0.4° | 0.1° |
| C5 | C11 | N22 | C4 | 0.2° | 0.6° |
| C5 | C11 | N25 | H24 | 179.8° | 1.5° |
| C5 | C11 | N25 | H25 | 60.2° | 178.6° |
| C10 | C5 | C11 | N22 | 0.2° | 0.1° |
| C5 | C10 | N24 | N21 | 179.8° | 179.8° |
| C5 | C10 | N24 | C19 | 179.8° | 179.8° |
| C5 | C10 | N21 | C4 | 0.1° | 0.3° |
| C11 | N22 | C4 | N21 | 0.4° | 1.1° |
| N22 | C11 | N25 | H24 | 0.0° | 178.5° |
| N22 | C11 | N25 | H25 | 120.0° | 1.4° |
| C11 | N22 | C4 | H26 | 179.6° | 179.8° |
| C10 | N24 | C19 | C13 | 128.3° | 120.0° |
| N24 | C10 | N21 | C4 | 179.7° | 180.0° |
| C10 | N24 | C19 | H17 | 11.3° | 0.1° |
| C19 | N24 | C10 | N21 | 0.3° | 0.0° |
| N24 | C19 | C13 | H17 | 117.3° | 120.1° |
| N24 | C19 | C14 | H18 | 180.0° | 59.9° |
| N24 | C19 | C14 | H19 | 60.0° | 180.0° |
| N24 | C19 | C14 | H20 | 60.0° | 60.0° |
| N24 | C19 | C13 | H21 | 55.5° | 60.0° |
| N24 | C19 | C13 | H22 | 175.5° | 180.0° |
| N24 | C19 | C13 | H23 | 64.5° | 59.9° |
| O28 | C18 | H12 | H13 | 120.0° | 119.9° |
| O28 | C18 | H12 | H14 | 120.0° | 120.0° |
| O28 | C18 | H13 | H14 | 120.0° | 120.0° |
| C10 | N21 | C4 | N22 | 0.3° | 0.9° |
| C10 | N21 | C4 | H26 | 179.7° | 180.0° |
| C13 | C19 | C14 | H18 | 57.0° | 60.0° |
| C13 | C19 | C14 | H19 | 177.0° | 60.0° |
| C13 | C19 | C14 | H20 | 63.0° | 180.0° |
| C19 | C13 | H21 | H22 | 120.0° | 120.0° |
| C19 | C13 | H21 | H23 | 120.0° | 120.0° |
| C19 | C13 | H22 | H23 | 120.0° | 120.1° |
| N22 | C4 | N21 | H26 | 180.0° | 179.1° |
| H1 | C17 | H2 | H3 | 120.0° | 120.1° |
| H4 | C16 | H5 | H6 | 119.9° | 120.0° |
| H7 | C15 | H8 | H9 | 119.9° | 120.0° |
| H11 | C2 | C1 | H16 | 0.4° | 0.1° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H17 | C19 | C14 | H18 | 61.4° | 179.9° |
| H17 | C19 | C14 | H19 | 58.7° | 60.0° |
| H17 | C19 | C14 | H20 | 178.6° | 60.0° |
| H17 | C19 | C13 | H21 | 61.8° | 60.0° |
| H17 | C19 | C13 | H22 | 58.2° | 59.9° |
| H17 | C19 | C13 | H23 | 178.2° | 180.0° |
| H18 | C14 | H19 | H20 | 120.0° | 120.0° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
