VYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.50Å | 1.51Å | |
| C13 | N23 | sing | 1.40Å | 1.41Å | |
| C14 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | N23 | sing | 1.40Å | 1.41Å | |
| C15 | O26 | sing | 1.36Å | 1.39Å | |
| C16 | F27 | sing | 1.35Å | 1.34Å | |
| C17 | F28 | sing | 1.35Å | 1.34Å | |
| C18 | S29 | sing | 1.76Å | 1.79Å | |
| C19 | N22 | sing | 1.46Å | 1.50Å | |
| C20 | C21 | sing | 1.54Å | 1.51Å | |
| C20 | N22 | sing | 1.46Å | 1.49Å | |
| C21 | O26 | sing | 1.43Å | 1.42Å | |
| N22 | S29 | sing | 1.66Å | 1.73Å | |
| O24 | S29 | doub | 1.42Å | 1.46Å | |
| O25 | S29 | doub | 1.42Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.1° | 120.1° |
| C1 | C2 | C7 | 120.6° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C1 | C4 | C14 | 119.9° | 120.0° |
| C4 | C1 | H1 | 119.9° | 119.9° |
| C1 | C4 | H4 | 120.0° | 120.1° |
| C2 | C7 | C17 | 118.7° | 120.1° |
| C7 | C2 | H2 | 119.7° | 120.0° |
| C2 | C7 | H7 | 120.6° | 119.9° |
| C5 | C3 | C6 | 119.8° | 120.1° |
| C3 | C5 | C13 | 121.3° | 119.7° |
| C5 | C3 | H3 | 120.1° | 120.0° |
| C3 | C5 | H5 | 119.3° | 120.2° |
| C3 | C6 | C15 | 119.5° | 120.6° |
| C6 | C3 | H3 | 120.1° | 119.9° |
| C3 | C6 | H6 | 120.3° | 119.7° |
| C4 | C14 | C17 | 118.8° | 119.8° |
| C4 | C14 | N23 | 120.8° | 120.1° |
| C14 | C4 | H4 | 120.0° | 120.0° |
| C5 | C13 | C12 | 119.2° | 120.3° |
| C5 | C13 | N23 | 120.1° | 119.9° |
| C13 | C5 | H5 | 119.3° | 120.1° |
| C6 | C15 | C12 | 121.4° | 119.3° |
| C6 | C15 | O26 | 115.8° | 116.9° |
| C15 | C6 | H6 | 120.2° | 119.7° |
| C7 | C17 | C14 | 121.7° | 119.9° |
| C7 | C17 | F28 | 117.4° | 120.0° |
| C17 | C7 | H7 | 120.6° | 120.0° |
| C10 | C8 | C16 | 119.2° | 120.0° |
| C8 | C10 | C18 | 119.3° | 120.0° |
| C10 | C8 | H8 | 120.4° | 120.0° |
| C8 | C10 | H10 | 120.4° | 120.0° |
| C8 | C16 | C9 | 121.5° | 120.0° |
| C8 | C16 | F27 | 119.0° | 120.1° |
| C16 | C8 | H8 | 120.4° | 120.0° |
| C11 | C9 | C16 | 119.6° | 119.9° |
| C9 | C11 | C18 | 118.7° | 120.1° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C9 | C11 | H11 | 120.7° | 120.0° |
| C9 | C16 | F27 | 119.5° | 120.0° |
| C16 | C9 | H9 | 120.2° | 120.0° |
| C10 | C18 | C11 | 121.8° | 120.1° |
| C10 | C18 | S29 | 118.8° | 120.0° |
| C18 | C10 | H10 | 120.4° | 120.0° |
| C11 | C18 | S29 | 119.4° | 120.0° |
| C18 | C11 | H11 | 120.7° | 120.0° |
| C13 | C12 | C15 | 118.7° | 120.0° |
| C13 | C12 | C19 | 119.8° | 118.3° |
| C12 | C13 | N23 | 120.7° | 119.9° |
| C15 | C12 | C19 | 121.4° | 121.7° |
| C12 | C15 | O26 | 122.7° | 123.7° |
| C12 | C19 | N22 | 125.6° | 110.9° |
| C12 | C19 | H191 | 105.3° | 109.2° |
| C12 | C19 | H192 | 105.3° | 109.2° |
| C13 | N23 | C14 | 126.5° | 120.0° |
| C13 | N23 | H23 | 116.7° | 120.0° |
| C17 | C14 | N23 | 120.3° | 120.1° |
| C14 | C17 | F28 | 120.9° | 120.1° |
| C14 | N23 | H23 | 116.7° | 120.0° |
| C15 | O26 | C21 | 107.5° | 119.4° |
| C18 | S29 | N22 | 111.0° | 107.2° |
| C18 | S29 | O24 | 106.7° | 106.4° |
| C18 | S29 | O25 | 104.9° | 106.4° |
| C19 | N22 | C20 | 112.8° | 118.4° |
| C19 | N22 | S29 | 111.0° | 120.8° |
| N22 | C19 | H191 | 105.3° | 109.2° |
| N22 | C19 | H192 | 105.3° | 109.2° |
| C21 | C20 | N22 | 118.0° | 108.2° |
| C20 | C21 | O26 | 105.2° | 108.2° |
| C21 | C20 | H201 | 107.3° | 109.7° |
| C21 | C20 | H202 | 107.3° | 109.7° |
| C20 | C21 | H211 | 110.5° | 109.7° |
| C20 | C21 | H212 | 110.5° | 109.7° |
| C20 | N22 | S29 | 119.4° | 120.8° |
| N22 | C20 | H201 | 107.3° | 109.7° |
| N22 | C20 | H202 | 107.3° | 109.8° |
| O26 | C21 | H211 | 110.5° | 109.7° |
| O26 | C21 | H212 | 110.5° | 109.7° |
| N22 | S29 | O24 | 108.7° | 106.4° |
| N22 | S29 | O25 | 106.0° | 106.4° |
| O24 | S29 | O25 | 119.5° | 123.2° |
| H191 | C19 | H192 | 109.5° | 109.1° |
| H201 | C20 | H202 | 109.5° | 109.7° |
| H211 | C21 | H212 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C7 | H2 | 180.0° | 180.0° |
| C2 | C1 | C4 | C14 | 1.5° | 0.1° |
| C1 | C2 | C7 | C17 | 0.6° | 0.0° |
| C2 | C1 | C4 | H4 | 178.5° | 180.0° |
| C1 | C2 | C7 | H7 | 179.4° | 180.0° |
| C4 | C1 | C2 | C7 | 0.1° | 0.0° |
| C1 | C4 | C14 | H4 | 180.0° | 179.9° |
| C1 | C4 | C14 | C17 | 2.1° | 0.2° |
| C1 | C4 | C14 | N23 | 179.9° | 180.0° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C7 | C17 | H7 | 180.0° | 180.0° |
| C2 | C7 | C17 | C14 | 0.0° | 0.1° |
| C2 | C7 | C17 | F28 | 178.4° | 180.0° |
| C7 | C2 | C1 | H1 | 179.9° | 179.8° |
| C5 | C3 | C6 | H3 | 180.0° | 179.7° |
| C3 | C5 | C13 | H5 | 180.0° | 180.0° |
| C5 | C3 | C6 | C15 | 0.5° | 0.0° |
| C3 | C5 | C13 | C12 | 0.0° | 0.0° |
| C3 | C5 | C13 | N23 | 179.5° | 180.0° |
| C5 | C3 | C6 | H6 | 179.5° | 180.0° |
| C6 | C3 | C5 | C13 | 0.4° | 0.6° |
| C3 | C6 | C15 | H6 | 180.0° | 180.0° |
| C3 | C6 | C15 | C12 | 0.2° | 1.3° |
| C3 | C6 | C15 | O26 | 179.0° | 176.9° |
| C6 | C3 | C5 | H5 | 179.6° | 179.3° |
| C4 | C14 | C17 | C7 | 1.4° | 0.1° |
| C4 | C14 | N23 | C13 | 54.4° | 5.6° |
| C4 | C14 | C17 | N23 | 178.0° | 179.9° |
| C4 | C14 | C17 | F28 | 179.7° | 179.9° |
| C14 | C4 | C1 | H1 | 178.5° | 179.7° |
| C4 | C14 | N23 | H23 | 125.6° | 174.3° |
| C5 | C13 | C12 | N23 | 179.5° | 179.9° |
| C5 | C13 | C12 | C15 | 0.3° | 1.2° |
| C5 | C13 | C12 | C19 | 179.1° | 177.2° |
| C5 | C13 | N23 | C14 | 9.8° | 43.4° |
| C13 | C5 | C3 | H3 | 179.6° | 179.1° |
| C5 | C13 | N23 | H23 | 170.2° | 136.6° |
| C6 | C15 | C12 | C13 | 0.1° | 1.8° |
| C6 | C15 | C12 | O26 | 178.6° | 178.0° |
| C6 | C15 | C12 | C19 | 178.9° | 176.5° |
| C6 | C15 | O26 | C21 | 114.3° | 128.6° |
| C15 | C6 | C3 | H3 | 179.5° | 179.7° |
| C7 | C17 | C14 | F28 | 178.3° | 180.0° |
| C7 | C17 | C14 | N23 | 179.4° | 180.0° |
| C17 | C7 | C2 | H2 | 179.4° | 180.0° |
| C10 | C8 | C16 | H8 | 180.0° | 179.7° |
| C10 | C8 | C16 | C9 | 0.1° | 0.0° |
| C8 | C10 | C18 | H10 | 180.0° | 180.0° |
| C8 | C10 | C18 | C11 | 2.3° | 0.0° |
| C10 | C8 | C16 | F27 | 179.6° | 180.0° |
| C8 | C10 | C18 | S29 | 179.9° | 180.0° |
| C8 | C16 | C9 | C11 | 0.1° | 0.0° |
| C8 | C16 | C9 | F27 | 179.7° | 180.0° |
| C16 | C8 | C10 | C18 | 1.2° | 0.0° |
| C16 | C8 | C10 | H10 | 178.8° | 180.0° |
| C8 | C16 | C9 | H9 | 179.9° | 180.0° |
| C11 | C9 | C16 | H9 | 180.0° | 180.0° |
| C9 | C11 | C18 | C10 | 2.1° | 0.0° |
| C9 | C11 | C18 | H11 | 180.0° | 179.9° |
| C11 | C9 | C16 | F27 | 179.8° | 180.0° |
| C9 | C11 | C18 | S29 | 179.7° | 180.0° |
| C16 | C9 | C11 | C18 | 0.9° | 0.0° |
| C9 | C16 | C8 | H8 | 180.0° | 179.7° |
| C16 | C9 | C11 | H11 | 179.1° | 179.9° |
| C10 | C18 | C11 | S29 | 177.6° | 180.0° |
| C10 | C18 | S29 | N22 | 86.4° | 90.0° |
| C10 | C18 | S29 | O24 | 155.3° | 156.5° |
| C10 | C18 | S29 | O25 | 27.6° | 23.5° |
| C18 | C10 | C8 | H8 | 178.8° | 179.7° |
| C10 | C18 | C11 | H11 | 177.9° | 179.9° |
| C11 | C18 | S29 | N22 | 95.9° | 90.0° |
| C11 | C18 | S29 | O24 | 22.4° | 23.5° |
| C11 | C18 | S29 | O25 | 150.1° | 156.4° |
| C11 | C18 | C10 | H10 | 177.8° | 180.0° |
| C18 | C11 | C9 | H9 | 179.1° | 180.0° |
| C13 | C12 | C15 | C19 | 178.8° | 178.3° |
| C12 | C13 | N23 | C14 | 169.7° | 136.5° |
| C13 | C12 | C15 | O26 | 178.5° | 176.1° |
| C13 | C12 | C19 | N22 | 132.8° | 152.8° |
| C12 | C13 | C5 | H5 | 180.0° | 179.9° |
| C13 | C12 | C19 | H191 | 105.0° | 32.4° |
| C13 | C12 | C19 | H192 | 10.7° | 86.8° |
| C12 | C13 | N23 | H23 | 10.3° | 43.4° |
| C15 | C12 | C13 | N23 | 179.7° | 178.7° |
| C15 | C12 | C19 | N22 | 48.4° | 28.9° |
| C12 | C15 | O26 | C21 | 67.0° | 53.4° |
| C12 | C15 | C6 | H6 | 179.8° | 178.8° |
| C15 | C12 | C19 | H191 | 73.8° | 149.2° |
| C15 | C12 | C19 | H192 | 170.6° | 91.5° |
| C19 | C12 | C13 | N23 | 1.5° | 2.9° |
| C19 | C12 | C15 | O26 | 0.3° | 5.5° |
| C12 | C19 | N22 | H191 | 122.2° | 120.3° |
| C12 | C19 | N22 | H192 | 122.2° | 120.4° |
| C12 | C19 | N22 | C20 | 49.8° | 87.8° |
| C12 | C19 | N22 | S29 | 87.2° | 92.2° |
| C12 | C19 | H191 | H192 | 112.8° | 119.3° |
| C13 | N23 | C14 | C17 | 127.6° | 174.5° |
| C13 | N23 | C14 | H23 | 180.0° | 179.9° |
| N23 | C13 | C5 | H5 | 0.6° | 0.0° |
| C17 | C14 | C4 | H4 | 177.9° | 180.0° |
| C14 | C17 | C7 | H7 | 179.9° | 180.0° |
| C17 | C14 | N23 | H23 | 52.4° | 5.6° |
| N23 | C14 | C17 | F28 | 2.3° | 0.0° |
| N23 | C14 | C4 | H4 | 0.1° | 0.1° |
| C15 | O26 | C21 | C20 | 98.5° | 91.2° |
| O26 | C15 | C6 | H6 | 1.1° | 3.1° |
| C15 | O26 | C21 | H211 | 142.2° | 149.1° |
| C15 | O26 | C21 | H212 | 20.8° | 28.4° |
| F27 | C16 | C8 | H8 | 0.4° | 0.3° |
| F27 | C16 | C9 | H9 | 0.2° | 0.0° |
| F28 | C17 | C7 | H7 | 1.6° | 0.0° |
| C18 | S29 | N22 | C19 | 67.6° | 90.0° |
| C18 | S29 | N22 | C20 | 66.2° | 90.1° |
| C18 | S29 | N22 | O24 | 117.0° | 113.5° |
| C18 | S29 | N22 | O25 | 113.3° | 113.5° |
| C18 | S29 | O24 | O25 | 118.5° | 123.0° |
| S29 | C18 | C10 | H10 | 0.1° | 0.0° |
| S29 | C18 | C11 | H11 | 0.3° | 0.1° |
| C19 | N22 | C20 | C21 | 51.7° | 57.6° |
| C19 | N22 | C20 | S29 | 133.0° | 179.9° |
| C19 | N22 | S29 | O24 | 49.5° | 23.5° |
| C19 | N22 | S29 | O25 | 179.1° | 156.4° |
| N22 | C19 | H191 | H192 | 112.7° | 119.3° |
| C19 | N22 | C20 | H201 | 172.9° | 62.1° |
| C19 | N22 | C20 | H202 | 69.5° | 177.3° |
| C21 | C20 | N22 | H201 | 121.2° | 119.7° |
| C21 | C20 | N22 | H202 | 121.2° | 119.7° |
| C20 | C21 | O26 | H211 | 119.3° | 119.6° |
| C20 | C21 | O26 | H212 | 119.3° | 119.6° |
| C21 | C20 | N22 | S29 | 81.3° | 122.3° |
| C21 | C20 | H201 | H202 | 116.1° | 120.6° |
| C20 | C21 | H211 | H212 | 122.0° | 120.6° |
| N22 | C20 | C21 | O26 | 81.0° | 32.6° |
| C20 | N22 | S29 | O24 | 176.7° | 156.4° |
| C20 | N22 | S29 | O25 | 47.1° | 23.5° |
| C20 | N22 | C19 | H191 | 72.4° | 151.9° |
| C20 | N22 | C19 | H192 | 172.0° | 32.6° |
| N22 | C20 | H201 | H202 | 116.1° | 120.6° |
| N22 | C20 | C21 | H211 | 159.6° | 152.2° |
| N22 | C20 | C21 | H212 | 38.3° | 87.1° |
| O26 | C21 | C20 | H201 | 157.7° | 152.3° |
| O26 | C21 | C20 | H202 | 40.2° | 87.2° |
| O26 | C21 | H211 | H212 | 122.0° | 120.7° |
| N22 | S29 | O24 | O25 | 121.7° | 123.0° |
| S29 | N22 | C19 | H191 | 150.6° | 28.2° |
| S29 | N22 | C19 | H192 | 35.0° | 147.5° |
| S29 | N22 | C20 | H201 | 39.9° | 118.0° |
| S29 | N22 | C20 | H202 | 157.5° | 2.6° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H1 | C1 | C4 | H4 | 1.5° | 0.2° |
| H2 | C2 | C7 | H7 | 0.6° | 0.0° |
| H3 | C3 | C5 | H5 | 0.4° | 1.0° |
| H3 | C3 | C6 | H6 | 0.5° | 0.3° |
| H8 | C8 | C10 | H10 | 1.2° | 0.3° |
| H9 | C9 | C11 | H11 | 0.9° | 0.1° |
| H201 | C20 | C21 | H211 | 38.4° | 88.1° |
| H201 | C20 | C21 | H212 | 82.9° | 32.6° |
| H202 | C20 | C21 | H211 | 79.2° | 32.5° |
| H202 | C20 | C21 | H212 | 159.5° | 153.2° |
