VQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.81Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C8 | sing | 1.38Å | 1.36Å | |
| C14 | C13 | sing | 1.48Å | 1.50Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | N6 | sing | 1.35Å | 1.33Å | |
| C13 | O5 | doub | 1.22Å | 1.22Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C7 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.55Å | 1.50Å | |
| C2 | C1 | sing | 1.54Å | 1.51Å | |
| N6 | S | sing | 1.66Å | 1.58Å | |
| C10 | C1 | sing | 1.53Å | 1.52Å | |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| O12 | S | doub | 1.42Å | 1.44Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | O1 | sing | 1.44Å | 1.43Å | |
| S | O4 | sing | 1.52Å | 1.54Å | |
| S | O11 | doub | 1.42Å | 1.44Å | |
| C4 | O1 | sing | 1.44Å | 1.42Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | C17 | 122.1° | 119.9° |
| CL | C16 | C15 | 117.4° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.2° |
| C17 | C16 | C15 | 120.5° | 120.2° |
| C16 | C17 | H4 | 120.0° | 119.8° |
| C17 | C18 | C19 | 119.7° | 120.2° |
| C18 | C17 | H4 | 120.1° | 119.9° |
| C17 | C18 | H5 | 120.1° | 119.9° |
| C16 | C15 | C20 | 114.1° | 120.1° |
| C16 | C15 | C14 | 120.0° | 119.8° |
| C20 | C15 | C14 | 125.8° | 120.1° |
| C15 | C20 | H1 | 109.5° | 109.5° |
| C15 | C20 | H2 | 109.5° | 109.5° |
| C15 | C20 | H3 | 109.4° | 109.5° |
| C18 | C19 | C14 | 120.3° | 119.9° |
| C19 | C18 | H5 | 120.1° | 119.9° |
| C18 | C19 | H6 | 119.8° | 120.1° |
| C15 | C14 | C19 | 119.5° | 119.7° |
| C15 | C14 | C13 | 123.0° | 120.1° |
| C19 | C14 | C13 | 117.5° | 120.2° |
| C14 | C19 | H6 | 119.8° | 120.0° |
| N5 | C8 | C6 | 119.1° | 120.8° |
| N5 | C8 | N4 | 122.8° | 120.7° |
| C8 | N5 | H18 | 109.5° | 120.0° |
| C8 | N5 | H19 | 109.5° | 120.0° |
| C14 | C13 | N6 | 119.3° | 120.0° |
| C14 | C13 | O5 | 118.5° | 120.0° |
| C6 | N2 | C7 | 105.9° | 109.4° |
| N2 | C6 | C8 | 132.4° | 134.6° |
| N2 | C6 | C5 | 108.8° | 107.2° |
| N2 | C7 | N1 | 110.4° | 110.0° |
| N2 | C7 | H16 | 124.8° | 125.0° |
| C6 | C8 | N4 | 118.1° | 118.4° |
| C8 | C6 | C5 | 118.8° | 118.2° |
| C8 | N4 | C9 | 121.8° | 121.2° |
| C6 | C5 | N1 | 106.5° | 106.0° |
| C6 | C5 | N3 | 121.1° | 119.1° |
| N6 | C13 | O5 | 122.1° | 120.0° |
| C13 | N6 | S | 125.9° | 120.0° |
| C13 | N6 | H7 | 117.0° | 120.0° |
| O2 | C2 | C3 | 111.7° | 110.5° |
| O2 | C2 | C1 | 110.7° | 110.5° |
| O2 | C2 | H11 | 111.7° | 110.5° |
| C2 | O2 | H12 | 109.5° | 114.0° |
| C7 | N1 | C5 | 108.4° | 107.5° |
| C7 | N1 | C4 | 127.1° | 126.3° |
| N1 | C7 | H16 | 124.8° | 125.1° |
| N4 | C9 | N3 | 121.2° | 122.5° |
| N4 | C9 | H17 | 119.4° | 118.8° |
| C3 | C2 | C1 | 101.3° | 104.2° |
| C2 | C3 | C4 | 104.1° | 102.1° |
| C2 | C3 | O3 | 108.8° | 110.9° |
| C3 | C2 | H11 | 110.5° | 110.5° |
| C2 | C3 | H13 | 111.0° | 110.9° |
| C2 | C1 | C10 | 114.5° | 109.9° |
| C2 | C1 | O1 | 104.4° | 107.3° |
| C2 | C1 | H10 | 108.5° | 110.0° |
| C1 | C2 | H11 | 110.4° | 110.5° |
| N6 | S | O12 | 108.8° | 106.4° |
| N6 | S | O4 | 114.9° | 107.2° |
| N6 | S | O11 | 103.8° | 106.4° |
| S | N6 | H7 | 117.1° | 120.0° |
| C1 | C10 | O4 | 106.9° | 109.5° |
| C10 | C1 | O1 | 111.2° | 109.9° |
| C1 | C10 | H8 | 110.1° | 109.5° |
| C1 | C10 | H9 | 110.1° | 109.5° |
| C10 | C1 | H10 | 108.5° | 109.8° |
| C10 | O4 | S | 123.8° | 114.0° |
| O4 | C10 | H8 | 110.1° | 109.5° |
| O4 | C10 | H9 | 110.1° | 109.5° |
| N1 | C5 | N3 | 132.4° | 134.9° |
| C5 | N1 | C4 | 124.5° | 126.3° |
| C5 | N3 | C9 | 119.1° | 120.6° |
| O12 | S | O4 | 109.3° | 106.4° |
| O12 | S | O11 | 111.1° | 123.1° |
| N1 | C4 | C3 | 111.3° | 110.6° |
| N1 | C4 | O1 | 108.3° | 110.6° |
| N1 | C4 | H15 | 110.2° | 110.7° |
| C4 | C3 | O3 | 109.8° | 110.9° |
| C3 | C4 | O1 | 106.5° | 103.5° |
| C4 | C3 | H13 | 110.8° | 110.9° |
| C3 | C4 | H15 | 109.6° | 110.6° |
| O3 | C3 | H13 | 112.1° | 110.8° |
| C3 | O3 | H14 | 109.5° | 114.0° |
| N3 | C9 | H17 | 119.4° | 118.8° |
| C1 | O1 | C4 | 109.3° | 107.0° |
| O1 | C1 | H10 | 109.6° | 109.9° |
| O4 | S | O11 | 108.8° | 106.4° |
| O1 | C4 | H15 | 110.9° | 110.6° |
| H1 | C20 | H2 | 109.5° | 109.4° |
| H1 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H18 | N5 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | C17 | C15 | 179.3° | 179.7° |
| CL | C16 | C17 | C18 | 179.3° | 179.9° |
| CL | C16 | C15 | C20 | 0.7° | 0.0° |
| CL | C16 | C15 | C14 | 178.9° | 180.0° |
| CL | C16 | C17 | H4 | 0.7° | 0.0° |
| C16 | C17 | C18 | H4 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C18 | H5 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.3° |
| C17 | C18 | C19 | H5 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.1° | 0.3° |
| C17 | C18 | C19 | H6 | 179.9° | 180.0° |
| C16 | C15 | C20 | C14 | 179.5° | 180.0° |
| C16 | C15 | C14 | C19 | 0.7° | 0.0° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C16 | C15 | C20 | H1 | 89.8° | 96.6° |
| C16 | C15 | C20 | H2 | 150.2° | 143.5° |
| C16 | C15 | C20 | H3 | 30.2° | 23.4° |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C20 | C15 | C14 | C19 | 179.8° | 180.0° |
| C20 | C15 | C14 | C13 | 0.6° | 0.1° |
| C15 | C20 | H1 | H2 | 120.0° | 119.9° |
| C15 | C20 | H1 | H3 | 120.0° | 120.1° |
| C15 | C20 | H2 | H3 | 120.0° | 120.1° |
| C18 | C19 | C14 | C15 | 0.6° | 0.3° |
| C18 | C19 | C14 | H6 | 180.0° | 179.6° |
| C18 | C19 | C14 | C13 | 179.8° | 179.7° |
| C19 | C18 | C17 | H4 | 179.8° | 180.0° |
| C15 | C14 | C19 | C13 | 179.2° | 180.0° |
| C15 | C14 | C13 | N6 | 15.5° | 173.8° |
| C15 | C14 | C13 | O5 | 163.9° | 6.2° |
| C14 | C15 | C20 | H1 | 89.7° | 83.4° |
| C14 | C15 | C20 | H2 | 30.3° | 36.6° |
| C14 | C15 | C20 | H3 | 150.3° | 156.6° |
| C15 | C14 | C19 | H6 | 179.4° | 179.9° |
| C19 | C14 | C13 | N6 | 165.3° | 6.2° |
| C19 | C14 | C13 | O5 | 15.3° | 173.8° |
| C14 | C19 | C18 | H5 | 179.8° | 179.8° |
| N5 | C8 | C6 | N2 | 0.2° | 0.1° |
| N5 | C8 | C6 | N4 | 179.8° | 179.5° |
| N5 | C8 | C6 | C5 | 179.8° | 179.3° |
| N5 | C8 | N4 | C9 | 179.6° | 179.4° |
| C8 | N5 | H18 | H19 | 120.0° | 180.0° |
| C14 | C13 | N6 | O5 | 179.4° | 180.0° |
| C14 | C13 | N6 | S | 175.0° | 180.0° |
| C13 | C14 | C19 | H6 | 0.2° | 0.1° |
| C14 | C13 | N6 | H7 | 5.0° | 0.0° |
| N2 | C6 | C8 | C5 | 179.9° | 179.4° |
| N2 | C6 | C8 | N4 | 179.9° | 179.6° |
| C6 | N2 | C7 | N1 | 0.1° | 0.0° |
| N2 | C6 | C5 | N1 | 0.1° | 0.3° |
| N2 | C6 | C5 | N3 | 179.9° | 179.8° |
| C6 | N2 | C7 | H16 | 179.9° | 180.0° |
| C7 | N2 | C6 | C8 | 179.8° | 179.6° |
| C7 | N2 | C6 | C5 | 0.2° | 0.2° |
| N2 | C7 | N1 | H16 | 180.0° | 180.0° |
| N2 | C7 | N1 | C5 | 0.1° | 0.2° |
| N2 | C7 | N1 | C4 | 180.0° | 180.0° |
| C6 | C8 | N4 | C9 | 0.2° | 0.1° |
| C8 | C6 | C5 | N1 | 179.8° | 179.9° |
| C8 | C6 | C5 | N3 | 0.1° | 0.2° |
| C6 | C8 | N5 | H18 | 179.8° | 0.0° |
| C6 | C8 | N5 | H19 | 60.2° | 179.9° |
| N4 | C8 | C6 | C5 | 0.0° | 0.2° |
| C8 | N4 | C9 | N3 | 0.5° | 0.0° |
| C8 | N4 | C9 | H17 | 179.5° | 180.0° |
| N4 | C8 | N5 | H18 | 0.0° | 179.5° |
| N4 | C8 | N5 | H19 | 120.0° | 0.4° |
| C6 | C5 | N1 | C7 | 0.0° | 0.4° |
| C6 | C5 | N1 | N3 | 179.7° | 179.9° |
| C6 | C5 | N1 | C4 | 179.9° | 179.9° |
| C6 | C5 | N3 | C9 | 0.4° | 0.1° |
| C13 | N6 | S | H7 | 180.0° | 180.0° |
| C13 | N6 | S | O12 | 147.7° | 48.6° |
| C13 | N6 | S | O4 | 24.8° | 65.0° |
| C13 | N6 | S | O11 | 93.9° | 178.5° |
| O5 | C13 | N6 | S | 4.4° | 0.0° |
| O5 | C13 | N6 | H7 | 175.6° | 180.0° |
| O2 | C2 | C3 | C1 | 117.9° | 118.7° |
| O2 | C2 | C3 | H11 | 125.1° | 122.6° |
| O2 | C2 | C1 | H11 | 124.3° | 122.7° |
| O2 | C2 | C1 | C10 | 81.8° | 119.9° |
| O2 | C2 | C3 | C4 | 150.8° | 97.8° |
| O2 | C2 | C3 | O3 | 33.8° | 20.4° |
| O2 | C2 | C1 | O1 | 156.4° | 120.7° |
| O2 | C2 | C1 | H10 | 39.5° | 1.1° |
| O2 | C2 | C3 | H13 | 90.0° | 144.0° |
| C7 | N1 | C5 | C4 | 180.0° | 179.7° |
| C7 | N1 | C5 | N3 | 179.7° | 179.8° |
| C7 | N1 | C4 | C3 | 106.6° | 95.0° |
| C7 | N1 | C4 | O1 | 10.2° | 19.1° |
| C7 | N1 | C4 | H15 | 131.7° | 142.1° |
| N4 | C9 | N3 | C5 | 0.5° | 0.0° |
| N4 | C9 | N3 | H17 | 180.0° | 179.9° |
| C3 | C2 | C1 | H11 | 117.1° | 118.7° |
| C3 | C2 | C1 | C10 | 159.6° | 121.4° |
| C2 | C3 | C4 | N1 | 100.9° | 155.5° |
| C2 | C3 | C4 | O3 | 116.3° | 118.2° |
| C2 | C3 | C4 | H13 | 119.3° | 118.2° |
| C2 | C3 | O3 | H13 | 123.1° | 123.6° |
| C3 | C2 | C1 | O1 | 37.8° | 2.0° |
| C2 | C3 | C4 | O1 | 17.0° | 37.0° |
| C3 | C2 | C1 | H10 | 79.1° | 117.5° |
| C3 | C2 | O2 | H12 | 180.0° | 61.5° |
| C2 | C3 | O3 | H14 | 180.0° | 61.5° |
| C2 | C3 | C4 | H15 | 137.0° | 81.4° |
| C2 | C1 | C10 | O1 | 118.1° | 117.8° |
| C2 | C1 | C10 | H10 | 121.3° | 121.1° |
| C2 | C1 | C10 | O4 | 172.1° | 175.7° |
| C1 | C2 | C3 | C4 | 32.9° | 20.9° |
| C1 | C2 | C3 | O3 | 84.1° | 139.1° |
| C2 | C1 | O1 | H10 | 116.1° | 119.6° |
| C2 | C1 | O1 | C4 | 28.6° | 26.5° |
| C2 | C1 | C10 | H8 | 68.3° | 64.3° |
| C2 | C1 | C10 | H9 | 52.5° | 55.7° |
| C1 | C2 | O2 | H12 | 67.9° | 176.3° |
| C1 | C2 | C3 | H13 | 152.1° | 97.3° |
| N6 | S | O4 | C10 | 58.5° | 75.0° |
| N6 | S | O12 | O4 | 126.2° | 114.1° |
| N6 | S | O12 | O11 | 113.7° | 122.9° |
| N6 | S | O4 | O11 | 115.9° | 113.5° |
| C1 | C10 | O4 | H8 | 119.6° | 120.0° |
| C1 | C10 | O4 | H9 | 119.6° | 120.0° |
| C10 | C1 | O1 | H10 | 119.9° | 121.0° |
| C1 | C10 | O4 | S | 161.1° | 180.0° |
| C10 | C1 | O1 | C4 | 152.6° | 145.9° |
| C1 | C10 | H8 | H9 | 121.2° | 120.0° |
| C10 | C1 | C2 | H11 | 42.5° | 2.8° |
| C10 | O4 | S | O12 | 64.1° | 171.4° |
| O4 | C10 | C1 | O1 | 54.1° | 66.5° |
| C10 | O4 | S | O11 | 174.4° | 38.6° |
| O4 | C10 | H8 | H9 | 121.2° | 120.0° |
| O4 | C10 | C1 | H10 | 66.5° | 54.6° |
| C5 | N1 | C4 | C3 | 73.5° | 84.7° |
| N1 | C5 | N3 | C9 | 180.0° | 180.0° |
| C5 | N1 | C4 | O1 | 169.7° | 161.2° |
| C5 | N1 | C4 | H15 | 48.2° | 38.2° |
| C5 | N1 | C7 | H16 | 179.9° | 179.8° |
| N3 | C5 | N1 | C4 | 0.2° | 0.0° |
| C5 | N3 | C9 | H17 | 179.4° | 180.0° |
| O12 | S | O4 | O11 | 121.5° | 132.9° |
| O12 | S | N6 | H7 | 32.3° | 131.4° |
| N1 | C4 | C3 | O1 | 117.9° | 118.5° |
| N1 | C4 | C3 | H15 | 122.1° | 123.0° |
| N1 | C4 | C3 | O3 | 142.7° | 86.3° |
| N1 | C4 | O1 | C1 | 127.1° | 158.6° |
| N1 | C4 | O1 | H15 | 121.0° | 123.1° |
| N1 | C4 | C3 | H13 | 18.4° | 37.3° |
| C4 | N1 | C7 | H16 | 0.0° | 0.1° |
| C4 | C3 | O3 | H13 | 123.6° | 123.7° |
| C3 | C4 | O1 | C1 | 7.3° | 40.1° |
| C3 | C4 | O1 | H15 | 119.2° | 118.4° |
| C4 | C3 | C2 | H11 | 84.2° | 139.6° |
| C4 | C3 | O3 | H14 | 66.7° | 174.2° |
| O3 | C3 | C4 | O1 | 99.4° | 155.2° |
| O3 | C3 | C2 | H11 | 158.9° | 102.2° |
| O3 | C3 | C4 | H15 | 20.7° | 36.7° |
| O1 | C1 | C10 | H8 | 173.7° | 53.5° |
| O1 | C1 | C10 | H9 | 65.5° | 173.5° |
| O1 | C1 | C2 | H11 | 79.3° | 116.6° |
| C1 | O1 | C4 | H15 | 111.9° | 78.4° |
| O4 | S | N6 | H7 | 155.2° | 115.0° |
| S | O4 | C10 | H8 | 79.3° | 60.0° |
| S | O4 | C10 | H9 | 41.5° | 60.0° |
| O11 | S | N6 | H7 | 86.1° | 1.5° |
| C4 | O1 | C1 | H10 | 87.4° | 93.1° |
| O1 | C4 | C3 | H13 | 136.3° | 81.2° |
| H1 | C20 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | C18 | H5 | 0.1° | 0.1° |
| H5 | C18 | C19 | H6 | 0.2° | 0.1° |
| H8 | C10 | C1 | H10 | 53.0° | 174.6° |
| H9 | C10 | C1 | H10 | 173.9° | 65.4° |
| H10 | C1 | C2 | H11 | 163.8° | 123.8° |
| H11 | C2 | O2 | H12 | 55.6° | 61.1° |
| H11 | C2 | C3 | H13 | 35.0° | 21.4° |
| H13 | C3 | O3 | H14 | 56.8° | 62.2° |
| H13 | C3 | C4 | H15 | 103.7° | 160.3° |
