VJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O25 | C12 | doub | 1.22Å | 1.21Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C12 | N11 | sing | 1.33Å | 1.50Å | |
| C17 | S16 | sing | 1.76Å | 1.89Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.46Å | 1.46Å | |
| N15 | S16 | sing | 1.66Å | 1.74Å | |
| O23 | S16 | doub | 1.42Å | 1.46Å | |
| S09 | C10 | sing | 1.72Å | 1.69Å | |
| S09 | C08 | sing | 1.77Å | 1.63Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| S16 | O24 | doub | 1.42Å | 1.43Å | |
| N11 | C10 | doub | 1.33Å | 1.27Å | |
| C10 | N02 | sing | 1.35Å | 1.59Å | |
| C08 | C03 | doub | 1.33Å | 1.54Å | |
| O06 | C05 | doub | 1.21Å | 1.27Å | |
| N02 | C03 | sing | 1.36Å | 1.66Å | |
| N02 | O01 | sing | 1.42Å | 1.45Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | O07 | sing | 1.34Å | 1.27Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å | |
| O07 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C21 | C22 | C17 | 120.4° | 120.0° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| C21 | C22 | H5 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C20 | H3 | 120.1° | 120.0° |
| C20 | C21 | H4 | 120.0° | 120.0° |
| C22 | C17 | S16 | 120.2° | 120.0° |
| C22 | C17 | C18 | 119.6° | 119.9° |
| C17 | C22 | H5 | 119.8° | 119.9° |
| O25 | C12 | C13 | 119.4° | 120.0° |
| O25 | C12 | N11 | 121.7° | 120.0° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H3 | 120.1° | 120.0° |
| C20 | C19 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 115.8° | 109.5° |
| C13 | C12 | N11 | 118.9° | 120.0° |
| C12 | C13 | H1 | 107.9° | 109.5° |
| C12 | C13 | H2 | 107.9° | 109.4° |
| C13 | C14 | N15 | 106.2° | 109.4° |
| C14 | C13 | H1 | 107.9° | 109.5° |
| C14 | C13 | H2 | 107.9° | 109.5° |
| C13 | C14 | H9 | 110.3° | 109.5° |
| C13 | C14 | H10 | 110.3° | 109.4° |
| C12 | N11 | C10 | 126.4° | 120.0° |
| S16 | C17 | C18 | 120.2° | 120.0° |
| C17 | S16 | N15 | 109.0° | 107.2° |
| C17 | S16 | O23 | 112.9° | 106.4° |
| C17 | S16 | O24 | 112.8° | 106.4° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H11 | 120.0° | 119.9° |
| C14 | N15 | S16 | 120.4° | 120.0° |
| N15 | C14 | H9 | 110.2° | 109.5° |
| N15 | C14 | H10 | 110.3° | 109.5° |
| C14 | N15 | H14 | 106.7° | 120.0° |
| N15 | S16 | O23 | 110.3° | 106.4° |
| N15 | S16 | O24 | 110.7° | 106.4° |
| S16 | N15 | H14 | 106.7° | 120.0° |
| O23 | S16 | O24 | 100.9° | 123.2° |
| C10 | S09 | C08 | 107.1° | 94.9° |
| S09 | C10 | N11 | 130.0° | 127.1° |
| S09 | C10 | N02 | 107.2° | 105.8° |
| S09 | C08 | C03 | 107.8° | 105.4° |
| S09 | C08 | H8 | 126.2° | 127.2° |
| C19 | C18 | H11 | 119.9° | 120.1° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| N11 | C10 | N02 | 122.8° | 127.1° |
| C10 | N02 | C03 | 106.5° | 117.0° |
| C10 | N02 | O01 | 127.9° | 121.4° |
| C08 | C03 | N02 | 111.4° | 116.9° |
| C08 | C03 | C04 | 126.3° | 121.6° |
| C03 | C08 | H8 | 126.1° | 127.3° |
| O06 | C05 | C04 | 120.4° | 120.0° |
| O06 | C05 | O07 | 120.2° | 120.0° |
| C03 | N02 | O01 | 125.6° | 121.5° |
| N02 | C03 | C04 | 122.3° | 121.5° |
| N02 | O01 | H15 | 109.5° | 114.1° |
| C03 | C04 | C05 | 115.5° | 109.5° |
| C03 | C04 | H6 | 108.0° | 109.5° |
| C03 | C04 | H7 | 107.9° | 109.5° |
| C04 | C05 | O07 | 119.5° | 120.0° |
| C05 | C04 | H6 | 107.9° | 109.5° |
| C05 | C04 | H7 | 108.0° | 109.5° |
| C05 | O07 | H16 | 109.5° | 117.0° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C21 | C22 | C17 | H5 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.3° |
| C21 | C22 | C17 | S16 | 179.7° | 180.0° |
| C21 | C22 | C17 | C18 | 0.6° | 0.3° |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.2° | 0.0° |
| C21 | C20 | C19 | H3 | 180.0° | 179.6° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C22 | H5 | 179.8° | 180.0° |
| C21 | C20 | C19 | H12 | 179.9° | 180.0° |
| C22 | C17 | S16 | C18 | 179.2° | 179.7° |
| C22 | C17 | S16 | N15 | 76.1° | 89.7° |
| C22 | C17 | S16 | O23 | 46.8° | 23.8° |
| C22 | C17 | C18 | C19 | 0.6° | 0.3° |
| C22 | C17 | S16 | O24 | 160.4° | 156.8° |
| C17 | C22 | C21 | H4 | 179.7° | 180.0° |
| C22 | C17 | C18 | H11 | 179.4° | 179.7° |
| O25 | C12 | C13 | N11 | 178.9° | 180.0° |
| O25 | C12 | C13 | C14 | 98.1° | 0.0° |
| O25 | C12 | N11 | C10 | 0.5° | 0.0° |
| O25 | C12 | C13 | H1 | 141.0° | 120.0° |
| O25 | C12 | C13 | H2 | 22.9° | 120.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 180.0° | 179.7° |
| C20 | C19 | C18 | H11 | 179.6° | 179.9° |
| C12 | C13 | C14 | H1 | 120.9° | 120.0° |
| C12 | C13 | C14 | H2 | 121.0° | 120.0° |
| C12 | C13 | C14 | N15 | 172.5° | 180.0° |
| C13 | C12 | N11 | C10 | 179.4° | 180.0° |
| C12 | C13 | H1 | H2 | 117.2° | 120.0° |
| C12 | C13 | C14 | H9 | 68.1° | 60.0° |
| C12 | C13 | C14 | H10 | 53.0° | 60.0° |
| C14 | C13 | C12 | N11 | 83.0° | 180.0° |
| C13 | C14 | N15 | H9 | 119.5° | 120.0° |
| C13 | C14 | N15 | H10 | 119.5° | 120.0° |
| C13 | C14 | N15 | S16 | 164.0° | 165.0° |
| C14 | C13 | H1 | H2 | 117.1° | 120.0° |
| C13 | C14 | H9 | H10 | 121.5° | 120.0° |
| C13 | C14 | N15 | H14 | 74.5° | 15.0° |
| C12 | N11 | C10 | S09 | 0.2° | 0.3° |
| C12 | N11 | C10 | N02 | 180.0° | 180.0° |
| N11 | C12 | C13 | H1 | 37.9° | 60.0° |
| N11 | C12 | C13 | H2 | 156.1° | 60.0° |
| C17 | S16 | N15 | C14 | 51.4° | 65.0° |
| C17 | S16 | N15 | O23 | 124.5° | 113.5° |
| C17 | S16 | N15 | O24 | 124.7° | 113.5° |
| C17 | S16 | O23 | O24 | 120.7° | 122.9° |
| S16 | C17 | C18 | C19 | 179.8° | 180.0° |
| S16 | C17 | C22 | H5 | 0.3° | 0.1° |
| S16 | C17 | C18 | H11 | 0.2° | 0.1° |
| C17 | S16 | N15 | H14 | 172.9° | 115.0° |
| C18 | C17 | S16 | N15 | 103.1° | 90.0° |
| C18 | C17 | S16 | O23 | 134.0° | 156.5° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | S16 | O24 | 20.4° | 23.6° |
| C18 | C17 | C22 | H5 | 179.4° | 179.7° |
| C17 | C18 | C19 | H12 | 179.6° | 179.7° |
| C14 | N15 | S16 | H14 | 121.5° | 180.0° |
| C14 | N15 | S16 | O23 | 175.9° | 48.5° |
| C14 | N15 | S16 | O24 | 73.3° | 178.5° |
| N15 | C14 | C13 | H1 | 51.5° | 60.0° |
| N15 | C14 | C13 | H2 | 66.6° | 60.1° |
| N15 | C14 | H9 | H10 | 121.5° | 120.0° |
| N15 | S16 | O23 | O24 | 117.1° | 123.0° |
| S16 | N15 | C14 | H9 | 44.5° | 45.0° |
| S16 | N15 | C14 | H10 | 76.5° | 75.0° |
| O23 | S16 | N15 | H14 | 62.6° | 131.5° |
| S09 | C10 | N11 | N02 | 179.9° | 179.7° |
| C10 | S09 | C08 | C03 | 0.1° | 0.2° |
| S09 | C10 | N02 | C03 | 0.2° | 0.3° |
| S09 | C10 | N02 | O01 | 179.8° | 179.8° |
| C10 | S09 | C08 | H8 | 179.9° | 179.8° |
| C08 | S09 | C10 | N11 | 180.0° | 179.7° |
| C08 | S09 | C10 | N02 | 0.1° | 0.0° |
| S09 | C08 | C03 | H8 | 180.0° | 180.0° |
| S09 | C08 | C03 | N02 | 0.2° | 0.4° |
| S09 | C08 | C03 | C04 | 179.9° | 180.0° |
| C18 | C19 | C20 | H3 | 179.9° | 180.0° |
| O24 | S16 | N15 | H14 | 48.2° | 1.5° |
| N11 | C10 | N02 | C03 | 179.9° | 180.0° |
| N11 | C10 | N02 | O01 | 0.3° | 0.0° |
| C10 | N02 | C03 | C08 | 0.2° | 0.5° |
| C10 | N02 | C03 | O01 | 179.6° | 180.0° |
| C10 | N02 | C03 | C04 | 179.9° | 179.9° |
| C10 | N02 | O01 | H15 | 180.0° | 0.0° |
| C08 | C03 | N02 | C04 | 179.9° | 179.6° |
| C08 | C03 | N02 | O01 | 179.8° | 179.5° |
| C08 | C03 | C04 | C05 | 0.6° | 95.0° |
| C08 | C03 | C04 | H6 | 120.3° | 144.9° |
| C08 | C03 | C04 | H7 | 121.4° | 25.0° |
| O06 | C05 | C04 | C03 | 69.3° | 0.0° |
| O06 | C05 | C04 | O07 | 179.1° | 179.9° |
| O06 | C05 | C04 | H6 | 51.6° | 120.1° |
| O06 | C05 | C04 | H7 | 169.8° | 120.0° |
| O06 | C05 | O07 | H16 | 0.0° | 0.0° |
| N02 | C03 | C04 | C05 | 179.6° | 84.5° |
| N02 | C03 | C04 | H6 | 59.5° | 35.5° |
| N02 | C03 | C04 | H7 | 58.7° | 155.4° |
| N02 | C03 | C08 | H8 | 179.8° | 179.6° |
| C03 | N02 | O01 | H15 | 0.5° | 180.0° |
| O01 | N02 | C03 | C04 | 0.3° | 0.0° |
| C03 | C04 | C05 | H6 | 120.9° | 120.1° |
| C03 | C04 | C05 | H7 | 120.9° | 120.0° |
| C03 | C04 | C05 | O07 | 111.7° | 180.0° |
| C03 | C04 | H6 | H7 | 117.3° | 120.0° |
| C04 | C03 | C08 | H8 | 0.1° | 0.0° |
| C05 | C04 | H6 | H7 | 117.3° | 120.0° |
| C04 | C05 | O07 | H16 | 179.1° | 179.9° |
| O07 | C05 | C04 | H6 | 127.5° | 60.0° |
| O07 | C05 | C04 | H7 | 9.2° | 60.0° |
| H1 | C13 | C14 | H9 | 171.0° | 180.0° |
| H1 | C13 | C14 | H10 | 67.9° | 60.0° |
| H2 | C13 | C14 | H9 | 52.9° | 60.0° |
| H2 | C13 | C14 | H10 | 173.9° | 179.9° |
| H3 | C20 | C21 | H4 | 0.0° | 0.0° |
| H3 | C20 | C19 | H12 | 0.1° | 0.4° |
| H4 | C21 | C22 | H5 | 0.3° | 0.0° |
| H9 | C14 | N15 | H14 | 166.0° | 135.0° |
| H10 | C14 | N15 | H14 | 45.0° | 105.0° |
| H11 | C18 | C19 | H12 | 0.4° | 0.3° |
