VIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.66Å | |
| S | C7 | sing | 1.76Å | 1.65Å | |
| N1 | C1 | sing | 1.41Å | 1.39Å | |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C2 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.40Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O3 | 105.2° | 123.1° |
| O2 | S | N1 | 112.3° | 106.4° |
| O2 | S | C7 | 105.1° | 106.4° |
| O3 | S | N1 | 107.1° | 106.4° |
| O3 | S | C7 | 117.4° | 106.4° |
| N1 | S | C7 | 109.8° | 107.2° |
| S | N1 | C1 | 126.6° | 120.0° |
| S | N1 | H1 | 104.1° | 120.0° |
| S | C7 | C8 | 122.4° | 119.9° |
| S | C7 | C13 | 121.3° | 120.0° |
| N1 | C1 | C2 | 125.3° | 126.1° |
| N1 | C1 | C4 | 125.3° | 126.1° |
| C1 | N1 | H1 | 104.1° | 120.0° |
| C2 | C1 | C4 | 109.5° | 107.9° |
| C1 | C2 | C6 | 131.7° | 126.2° |
| C1 | C2 | N2 | 104.6° | 107.5° |
| C1 | C4 | N3 | 107.0° | 108.4° |
| C1 | C4 | C5 | 131.9° | 125.8° |
| C6 | C2 | N2 | 123.6° | 126.2° |
| C2 | C6 | H61C | 109.5° | 109.4° |
| C2 | C6 | H62C | 109.4° | 109.5° |
| C2 | C6 | H63C | 109.4° | 109.4° |
| C2 | N2 | C3 | 133.7° | 126.0° |
| C2 | N2 | N3 | 111.8° | 107.9° |
| C3 | N2 | N3 | 114.4° | 126.1° |
| N2 | C3 | H31C | 109.5° | 109.5° |
| N2 | C3 | H32C | 109.4° | 109.4° |
| N2 | C3 | H33C | 109.4° | 109.5° |
| N2 | N3 | C4 | 107.2° | 108.4° |
| N3 | C4 | C5 | 121.1° | 125.8° |
| C4 | C5 | H51C | 109.5° | 109.5° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C5 | H53C | 109.5° | 109.4° |
| C8 | C7 | C13 | 116.3° | 120.1° |
| C7 | C8 | C16 | 122.5° | 120.0° |
| C7 | C8 | C9 | 121.8° | 120.0° |
| C7 | C13 | C12 | 121.8° | 120.1° |
| C7 | C13 | C14 | 120.5° | 119.9° |
| C16 | C8 | C9 | 115.7° | 120.0° |
| C8 | C16 | H161 | 109.5° | 109.5° |
| C8 | C16 | H162 | 109.4° | 109.5° |
| C8 | C16 | H163 | 109.5° | 109.5° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | C11 | 120.8° | 120.0° |
| C10 | C9 | C11 | 118.7° | 120.0° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.4° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C9 | C11 | O1 | 120.1° | 120.1° |
| C9 | C11 | C12 | 117.1° | 119.8° |
| O1 | C11 | C12 | 122.7° | 120.1° |
| C11 | O1 | C15 | 121.9° | 117.0° |
| C11 | C12 | C13 | 122.2° | 120.0° |
| C11 | C12 | H12 | 118.9° | 120.0° |
| O1 | C15 | H151 | 109.5° | 109.4° |
| O1 | C15 | H152 | 109.5° | 109.5° |
| O1 | C15 | H153 | 109.5° | 109.4° |
| C12 | C13 | C14 | 117.7° | 120.0° |
| C13 | C12 | H12 | 118.9° | 120.0° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C13 | C14 | H143 | 109.4° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H51C | C5 | H53C | 109.4° | 109.4° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O3 | N1 | 119.6° | 122.9° |
| O2 | S | O3 | C7 | 116.4° | 123.0° |
| O2 | S | N1 | C7 | 116.5° | 113.5° |
| O2 | S | N1 | C1 | 169.8° | 48.5° |
| O2 | S | C7 | C8 | 36.8° | 173.1° |
| O2 | S | C7 | C13 | 145.5° | 7.3° |
| O2 | S | N1 | H1 | 49.8° | 131.5° |
| O3 | S | N1 | C7 | 128.5° | 113.6° |
| O3 | S | N1 | C1 | 75.2° | 178.6° |
| O3 | S | C7 | C8 | 153.2° | 40.1° |
| O3 | S | C7 | C13 | 29.0° | 140.2° |
| O3 | S | N1 | H1 | 164.7° | 1.4° |
| S | N1 | C1 | H1 | 120.0° | 180.0° |
| S | N1 | C1 | C2 | 81.2° | 118.9° |
| S | N1 | C1 | C4 | 97.7° | 61.4° |
| N1 | S | C7 | C8 | 84.2° | 73.4° |
| N1 | S | C7 | C13 | 93.6° | 106.2° |
| C7 | S | N1 | C1 | 53.3° | 65.0° |
| S | C7 | C8 | C13 | 177.9° | 179.7° |
| S | C7 | C8 | C16 | 1.5° | 0.0° |
| S | C7 | C8 | C9 | 178.0° | 180.0° |
| S | C7 | C13 | C12 | 177.1° | 179.7° |
| S | C7 | C13 | C14 | 1.6° | 0.0° |
| C7 | S | N1 | H1 | 66.7° | 115.0° |
| N1 | C1 | C2 | C4 | 179.1° | 179.8° |
| N1 | C1 | C2 | C6 | 1.5° | 0.0° |
| N1 | C1 | C2 | N2 | 177.7° | 180.0° |
| N1 | C1 | C4 | N3 | 177.5° | 179.8° |
| N1 | C1 | C4 | C5 | 0.8° | 0.0° |
| C1 | C2 | C6 | N2 | 175.5° | 179.9° |
| C1 | C2 | N2 | C3 | 178.8° | 180.0° |
| C1 | C2 | N2 | N3 | 0.8° | 0.0° |
| C2 | C1 | C4 | N3 | 1.6° | 0.4° |
| C2 | C1 | C4 | C5 | 179.9° | 179.8° |
| C2 | C1 | N1 | H1 | 38.8° | 61.1° |
| C1 | C2 | C6 | H61C | 92.6° | 90.0° |
| C1 | C2 | C6 | H62C | 147.4° | 150.0° |
| C1 | C2 | C6 | H63C | 27.4° | 29.9° |
| C4 | C1 | C2 | C6 | 177.5° | 179.8° |
| C4 | C1 | C2 | N2 | 1.4° | 0.2° |
| C1 | C4 | N3 | N2 | 1.0° | 0.4° |
| C1 | C4 | N3 | C5 | 178.6° | 179.9° |
| C4 | C1 | N1 | H1 | 142.2° | 118.7° |
| C1 | C4 | C5 | H51C | 178.1° | 95.2° |
| C1 | C4 | C5 | H52C | 61.9° | 144.7° |
| C1 | C4 | C5 | H53C | 58.1° | 24.7° |
| C6 | C2 | N2 | C3 | 4.6° | 0.1° |
| C6 | C2 | N2 | N3 | 177.3° | 180.0° |
| C2 | C6 | H61C | H62C | 120.0° | 120.0° |
| C2 | C6 | H61C | H63C | 120.0° | 119.9° |
| C2 | C6 | H62C | H63C | 120.0° | 120.0° |
| C2 | N2 | C3 | N3 | 178.0° | 179.9° |
| C2 | N2 | N3 | C4 | 0.2° | 0.2° |
| N2 | C2 | C6 | H61C | 91.9° | 90.0° |
| N2 | C2 | C6 | H62C | 28.1° | 29.9° |
| N2 | C2 | C6 | H63C | 148.1° | 150.0° |
| C2 | N2 | C3 | H31C | 178.0° | 90.0° |
| C2 | N2 | C3 | H32C | 61.9° | 150.0° |
| C2 | N2 | C3 | H33C | 58.0° | 30.0° |
| C3 | N2 | N3 | C4 | 178.3° | 179.7° |
| N2 | C3 | H31C | H32C | 120.0° | 120.0° |
| N2 | C3 | H31C | H33C | 120.0° | 120.0° |
| N2 | C3 | H32C | H33C | 119.9° | 120.0° |
| N2 | N3 | C4 | C5 | 179.6° | 179.8° |
| N3 | N2 | C3 | H31C | 0.0° | 90.0° |
| N3 | N2 | C3 | H32C | 120.0° | 30.1° |
| N3 | N2 | C3 | H33C | 120.0° | 150.0° |
| N3 | C4 | C5 | H51C | 0.0° | 84.6° |
| N3 | C4 | C5 | H52C | 120.0° | 35.5° |
| N3 | C4 | C5 | H53C | 120.0° | 155.5° |
| C4 | C5 | H51C | H52C | 120.0° | 120.1° |
| C4 | C5 | H51C | H53C | 120.0° | 119.9° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| C7 | C8 | C16 | C9 | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 179.4° | 180.0° |
| C7 | C8 | C9 | C11 | 0.6° | 0.0° |
| C8 | C7 | C13 | C12 | 0.7° | 0.6° |
| C8 | C7 | C13 | C14 | 179.4° | 179.7° |
| C7 | C8 | C16 | H161 | 89.8° | 83.1° |
| C7 | C8 | C16 | H162 | 150.3° | 156.8° |
| C7 | C8 | C16 | H163 | 30.3° | 36.9° |
| C13 | C7 | C8 | C16 | 179.4° | 179.7° |
| C13 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C13 | C12 | C11 | 1.3° | 0.6° |
| C7 | C13 | C12 | C14 | 178.7° | 179.7° |
| C7 | C13 | C12 | H12 | 178.7° | 179.6° |
| C7 | C13 | C14 | H141 | 90.7° | 81.5° |
| C7 | C13 | C14 | H142 | 149.3° | 158.6° |
| C7 | C13 | C14 | H143 | 29.3° | 38.5° |
| C16 | C8 | C9 | C10 | 1.1° | 0.0° |
| C16 | C8 | C9 | C11 | 179.0° | 180.0° |
| C8 | C16 | H161 | H162 | 120.0° | 120.0° |
| C8 | C16 | H161 | H163 | 120.0° | 120.0° |
| C8 | C16 | H162 | H163 | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C11 | O1 | 178.0° | 180.0° |
| C8 | C9 | C11 | C12 | 0.0° | 0.0° |
| C9 | C8 | C16 | H161 | 89.8° | 96.9° |
| C9 | C8 | C16 | H162 | 30.2° | 23.2° |
| C9 | C8 | C16 | H163 | 150.2° | 143.1° |
| C8 | C9 | C10 | H101 | 90.1° | 90.0° |
| C8 | C9 | C10 | H102 | 150.0° | 150.0° |
| C8 | C9 | C10 | H103 | 30.0° | 30.0° |
| C10 | C9 | C11 | O1 | 2.0° | 0.0° |
| C10 | C9 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.1° |
| C9 | C10 | H101 | H103 | 120.0° | 120.1° |
| C9 | C10 | H102 | H103 | 120.0° | 120.1° |
| C9 | C11 | O1 | C12 | 178.0° | 180.0° |
| C9 | C11 | O1 | C15 | 175.2° | 180.0° |
| C9 | C11 | C12 | C13 | 0.9° | 0.3° |
| C11 | C9 | C10 | H101 | 90.0° | 90.0° |
| C11 | C9 | C10 | H102 | 30.0° | 30.0° |
| C11 | C9 | C10 | H103 | 150.0° | 150.0° |
| C9 | C11 | C12 | H12 | 179.2° | 180.0° |
| O1 | C11 | C12 | C13 | 178.9° | 179.7° |
| O1 | C11 | C12 | H12 | 1.1° | 0.1° |
| C11 | O1 | C15 | H151 | 180.0° | 60.0° |
| C11 | O1 | C15 | H152 | 60.0° | 60.0° |
| C11 | O1 | C15 | H153 | 60.0° | 180.0° |
| C12 | C11 | O1 | C15 | 6.8° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 179.7° |
| O1 | C15 | H151 | H152 | 120.0° | 120.0° |
| O1 | C15 | H151 | H153 | 120.0° | 120.0° |
| O1 | C15 | H152 | H153 | 120.0° | 120.0° |
| C12 | C13 | C14 | H141 | 90.6° | 98.2° |
| C12 | C13 | C14 | H142 | 29.4° | 21.7° |
| C12 | C13 | C14 | H143 | 149.4° | 141.8° |
| C14 | C13 | C12 | H12 | 0.0° | 0.1° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.1° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
