7VT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.64Å | |
| S | C5 | sing | 1.76Å | 1.79Å | |
| N1 | C6 | sing | 1.39Å | 1.43Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C11 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.32Å | 1.35Å | |
| C12 | C16 | sing | 1.50Å | 1.53Å | |
| C13 | C14 | sing | 1.50Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C15 | sing | 1.44Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 119.3° | 123.1° |
| O2 | S | N1 | 106.9° | 106.4° |
| O2 | S | C5 | 107.4° | 106.4° |
| O1 | S | N1 | 108.2° | 106.4° |
| O1 | S | C5 | 108.9° | 106.4° |
| N1 | S | C5 | 105.4° | 107.2° |
| S | N1 | C6 | 125.4° | 119.9° |
| S | N1 | H1 | 105.4° | 120.0° |
| S | C5 | C1 | 122.8° | 120.4° |
| S | C5 | C4 | 118.2° | 120.4° |
| N1 | C6 | C7 | 120.9° | 120.9° |
| N1 | C6 | C11 | 120.0° | 120.9° |
| C6 | N1 | H1 | 105.4° | 120.0° |
| C7 | C6 | C11 | 119.0° | 118.2° |
| C6 | C7 | C8 | 117.6° | 119.1° |
| C6 | C7 | H3 | 121.2° | 120.4° |
| C6 | C11 | C9 | 119.7° | 119.1° |
| C6 | C11 | H11 | 120.2° | 120.5° |
| C7 | C8 | N2 | 124.0° | 120.8° |
| C8 | C7 | H3 | 121.2° | 120.5° |
| C7 | C8 | H4 | 118.0° | 119.6° |
| C | O | C1 | 117.9° | 117.0° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| O | C1 | C5 | 116.9° | 119.5° |
| O | C1 | N | 121.0° | 119.5° |
| C11 | C9 | N2 | 121.6° | 120.9° |
| C11 | C9 | C10 | 121.1° | 119.6° |
| C9 | C11 | H11 | 120.2° | 120.5° |
| C1 | C5 | C4 | 118.6° | 119.3° |
| C5 | C1 | N | 121.8° | 121.0° |
| C5 | C4 | C3 | 119.4° | 118.3° |
| C5 | C4 | H2 | 120.3° | 120.8° |
| C8 | N2 | C9 | 118.0° | 121.9° |
| N2 | C8 | H4 | 118.0° | 119.6° |
| C1 | N | C2 | 118.8° | 121.7° |
| N2 | C9 | C10 | 117.3° | 119.6° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.4° | 109.5° |
| C4 | C3 | C2 | 117.4° | 119.0° |
| C4 | C3 | C12 | 120.9° | 120.5° |
| C3 | C4 | H2 | 120.3° | 120.8° |
| N | C2 | C3 | 124.0° | 120.6° |
| N | C2 | H15 | 118.0° | 119.6° |
| C2 | C3 | C12 | 121.7° | 120.5° |
| C3 | C2 | H15 | 118.0° | 119.7° |
| C3 | C12 | C13 | 122.5° | 118.8° |
| C3 | C12 | C16 | 117.7° | 118.8° |
| C13 | C12 | C16 | 119.8° | 122.3° |
| C12 | C13 | C14 | 123.3° | 122.6° |
| C12 | C13 | H8 | 118.3° | 118.7° |
| C12 | C16 | C15 | 108.8° | 109.6° |
| C12 | C16 | H16 | 109.6° | 109.5° |
| C12 | C16 | H17 | 109.6° | 109.5° |
| C13 | C14 | O3 | 113.6° | 110.1° |
| C14 | C13 | H8 | 118.4° | 118.7° |
| C13 | C14 | H18 | 108.5° | 109.4° |
| C13 | C14 | H19 | 108.4° | 109.3° |
| C16 | C15 | O3 | 111.9° | 108.3° |
| C16 | C15 | H9 | 108.8° | 109.7° |
| C16 | C15 | H10 | 108.9° | 109.6° |
| C15 | C16 | H16 | 109.6° | 109.4° |
| C15 | C16 | H17 | 109.6° | 109.4° |
| C14 | O3 | C15 | 113.3° | 112.8° |
| O3 | C14 | H18 | 108.4° | 109.4° |
| O3 | C14 | H19 | 108.4° | 109.4° |
| O3 | C15 | H9 | 108.9° | 109.6° |
| O3 | C15 | H10 | 108.8° | 110.0° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.7° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | N1 | 122.3° | 122.9° |
| O2 | S | O1 | C5 | 123.6° | 123.0° |
| O2 | S | N1 | C5 | 114.0° | 113.5° |
| O2 | S | N1 | C6 | 174.4° | 178.6° |
| O2 | S | C5 | C1 | 55.2° | 178.5° |
| O2 | S | C5 | C4 | 132.4° | 1.4° |
| O2 | S | N1 | H1 | 63.5° | 1.2° |
| O1 | S | N1 | C5 | 116.4° | 113.6° |
| O1 | S | N1 | C6 | 44.8° | 48.5° |
| O1 | S | C5 | C1 | 174.3° | 48.5° |
| O1 | S | C5 | C4 | 2.0° | 131.5° |
| O1 | S | N1 | H1 | 166.9° | 131.7° |
| S | N1 | C6 | H1 | 122.1° | 179.8° |
| S | N1 | C6 | C7 | 168.2° | 45.3° |
| S | N1 | C6 | C11 | 9.7° | 135.0° |
| N1 | S | C5 | C1 | 58.5° | 65.0° |
| N1 | S | C5 | C4 | 113.9° | 114.9° |
| C5 | S | N1 | C6 | 71.6° | 65.0° |
| S | C5 | C1 | O | 1.4° | 0.0° |
| S | C5 | C1 | C4 | 172.3° | 180.0° |
| S | C5 | C1 | N | 172.7° | 180.0° |
| S | C5 | C4 | C3 | 171.8° | 180.0° |
| C5 | S | N1 | H1 | 50.6° | 114.7° |
| S | C5 | C4 | H2 | 8.2° | 0.2° |
| N1 | C6 | C7 | C11 | 178.0° | 179.7° |
| N1 | C6 | C7 | C8 | 179.4° | 180.0° |
| N1 | C6 | C11 | C9 | 178.7° | 180.0° |
| N1 | C6 | C7 | H3 | 0.6° | 0.0° |
| N1 | C6 | C11 | H11 | 1.3° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C11 | C9 | 3.3° | 0.3° |
| C6 | C7 | C8 | N2 | 1.1° | 0.0° |
| C7 | C6 | N1 | H1 | 46.1° | 135.0° |
| C6 | C7 | C8 | H4 | 178.9° | 179.9° |
| C7 | C6 | C11 | H11 | 176.7° | 179.7° |
| C11 | C6 | C7 | C8 | 1.4° | 0.3° |
| C6 | C11 | C9 | H11 | 180.0° | 180.0° |
| C6 | C11 | C9 | N2 | 2.8° | 0.0° |
| C6 | C11 | C9 | C10 | 174.6° | 180.0° |
| C11 | C6 | N1 | H1 | 131.9° | 44.7° |
| C11 | C6 | C7 | H3 | 178.6° | 179.7° |
| C7 | C8 | N2 | H4 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 1.6° | 0.3° |
| C | O | C1 | C5 | 167.9° | 180.0° |
| C | O | C1 | N | 6.2° | 0.1° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C1 | C5 | N | 174.1° | 180.0° |
| O | C1 | C5 | C4 | 173.7° | 180.0° |
| O | C1 | N | C2 | 172.0° | 179.7° |
| C1 | O | C | H12 | 180.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C11 | C9 | N2 | C8 | 0.3° | 0.3° |
| C11 | C9 | N2 | C10 | 177.4° | 180.0° |
| C11 | C9 | C10 | H5 | 177.4° | 90.0° |
| C11 | C9 | C10 | H6 | 57.5° | 150.0° |
| C11 | C9 | C10 | H7 | 62.5° | 30.0° |
| C1 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C1 | N | C2 | 1.8° | 0.3° |
| C1 | C5 | C4 | H2 | 179.1° | 179.7° |
| C4 | C5 | C1 | N | 0.4° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.7° | 0.3° |
| C5 | C4 | C3 | C12 | 178.5° | 179.7° |
| C8 | N2 | C9 | C10 | 177.1° | 179.7° |
| N2 | C8 | C7 | H3 | 178.9° | 180.0° |
| C1 | N | C2 | C3 | 2.1° | 0.6° |
| C1 | N | C2 | H15 | 177.9° | 180.0° |
| C9 | N2 | C8 | H4 | 178.4° | 179.8° |
| N2 | C9 | C10 | H5 | 0.0° | 90.0° |
| N2 | C9 | C10 | H6 | 120.0° | 30.0° |
| N2 | C9 | C10 | H7 | 120.0° | 150.0° |
| N2 | C9 | C11 | H11 | 177.2° | 180.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 120.1° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 5.4° | 0.0° |
| C4 | C3 | C2 | N | 0.9° | 0.6° |
| C4 | C3 | C2 | C12 | 177.9° | 180.0° |
| C4 | C3 | C12 | C13 | 42.2° | 65.0° |
| C4 | C3 | C12 | C16 | 139.1° | 115.0° |
| C4 | C3 | C2 | H15 | 179.1° | 180.0° |
| N | C2 | C3 | H15 | 180.0° | 179.4° |
| N | C2 | C3 | C12 | 177.0° | 179.4° |
| C2 | C3 | C12 | C13 | 140.0° | 115.0° |
| C2 | C3 | C12 | C16 | 38.7° | 65.0° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C3 | C12 | C13 | C16 | 178.7° | 180.0° |
| C3 | C12 | C13 | C14 | 174.6° | 179.6° |
| C3 | C12 | C16 | C15 | 156.3° | 163.4° |
| C12 | C3 | C4 | H2 | 1.5° | 0.0° |
| C3 | C12 | C13 | H8 | 5.4° | 0.1° |
| C12 | C3 | C2 | H15 | 3.0° | 0.0° |
| C3 | C12 | C16 | H16 | 83.8° | 43.3° |
| C3 | C12 | C16 | H17 | 36.4° | 76.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.6° |
| C13 | C12 | C16 | C15 | 22.5° | 16.6° |
| C12 | C13 | C14 | O3 | 12.4° | 16.0° |
| C13 | C12 | C16 | H16 | 97.4° | 136.7° |
| C13 | C12 | C16 | H17 | 142.4° | 103.3° |
| C12 | C13 | C14 | H18 | 108.2° | 104.3° |
| C12 | C13 | C14 | H19 | 133.0° | 136.2° |
| C16 | C12 | C13 | C14 | 4.1° | 0.4° |
| C12 | C16 | C15 | H16 | 119.9° | 120.1° |
| C12 | C16 | C15 | H17 | 119.9° | 120.0° |
| C12 | C16 | C15 | O3 | 51.1° | 48.2° |
| C16 | C12 | C13 | H8 | 175.9° | 179.9° |
| C12 | C16 | C15 | H9 | 171.5° | 167.8° |
| C12 | C16 | C15 | H10 | 69.3° | 71.8° |
| C12 | C16 | H16 | H17 | 120.3° | 120.0° |
| C13 | C14 | O3 | H18 | 120.6° | 120.3° |
| C13 | C14 | O3 | H19 | 120.6° | 120.2° |
| C13 | C14 | O3 | C15 | 41.7° | 50.8° |
| C13 | C14 | H18 | H19 | 118.1° | 119.6° |
| C16 | C15 | O3 | C14 | 63.4° | 69.0° |
| C16 | C15 | O3 | H9 | 120.4° | 119.6° |
| C16 | C15 | O3 | H10 | 120.4° | 119.8° |
| C16 | C15 | H9 | H10 | 118.9° | 120.4° |
| C15 | C16 | H16 | H17 | 120.3° | 119.9° |
| O3 | C14 | C13 | H8 | 167.6° | 164.4° |
| C14 | O3 | C15 | H9 | 176.2° | 171.4° |
| C14 | O3 | C15 | H10 | 56.9° | 50.8° |
| O3 | C14 | H18 | H19 | 118.1° | 119.6° |
| O3 | C15 | H9 | H10 | 118.9° | 120.8° |
| O3 | C15 | C16 | H16 | 68.8° | 168.3° |
| O3 | C15 | C16 | H17 | 171.0° | 71.8° |
| C15 | O3 | C14 | H18 | 79.0° | 69.4° |
| C15 | O3 | C14 | H19 | 162.3° | 171.0° |
| H3 | C7 | C8 | H4 | 1.1° | 0.1° |
| H5 | C10 | H6 | H7 | 120.0° | 119.9° |
| H8 | C13 | C14 | H18 | 71.8° | 75.4° |
| H8 | C13 | C14 | H19 | 47.0° | 44.2° |
| H9 | C15 | C16 | H16 | 51.6° | 72.2° |
| H9 | C15 | C16 | H17 | 68.6° | 47.7° |
| H10 | C15 | C16 | H16 | 170.9° | 48.3° |
| H10 | C15 | C16 | H17 | 50.7° | 168.2° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
