6TV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.44Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| N | C3 | sing | 1.47Å | 1.49Å | |
| N1 | S | sing | 1.66Å | 1.61Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | C5 | sing | 1.76Å | 1.77Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.6° | 109.5° |
| C | C1 | H13 | 109.5° | 109.5° |
| C | C1 | H14 | 109.4° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C2 | N | 117.7° | 109.5° |
| C1 | C2 | H11 | 107.4° | 109.4° |
| C1 | C2 | H12 | 107.4° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| O | S | N1 | 107.6° | 106.4° |
| O | S | O1 | 119.7° | 123.2° |
| O | S | C5 | 107.6° | 106.4° |
| C2 | N | C3 | 111.4° | 111.0° |
| C2 | N | H9 | 109.0° | 111.0° |
| N | C2 | H11 | 107.3° | 109.5° |
| N | C2 | H12 | 107.4° | 109.5° |
| N | C3 | C4 | 111.0° | 109.5° |
| N | C3 | H7 | 109.1° | 109.5° |
| N | C3 | H8 | 109.1° | 109.5° |
| C3 | N | H9 | 109.0° | 111.0° |
| S | N1 | C4 | 119.0° | 120.0° |
| N1 | S | O1 | 105.9° | 106.4° |
| N1 | S | C5 | 106.6° | 107.2° |
| S | N1 | H4 | 107.0° | 120.0° |
| N1 | C4 | C3 | 112.1° | 109.5° |
| C4 | N1 | H4 | 107.1° | 120.0° |
| N1 | C4 | H5 | 108.8° | 109.5° |
| N1 | C4 | H6 | 108.8° | 109.4° |
| O1 | S | C5 | 108.8° | 106.4° |
| S | C5 | C6 | 117.4° | 120.3° |
| S | C5 | C10 | 121.4° | 120.3° |
| C3 | C4 | H5 | 108.8° | 109.5° |
| C3 | C4 | H6 | 108.8° | 109.5° |
| C4 | C3 | H7 | 109.1° | 109.5° |
| C4 | C3 | H8 | 109.1° | 109.5° |
| C5 | C6 | C7 | 120.3° | 121.1° |
| C6 | C5 | C10 | 121.3° | 119.4° |
| C5 | C6 | H20 | 119.8° | 119.5° |
| C6 | C7 | C8 | 120.7° | 121.0° |
| C6 | C7 | H19 | 119.6° | 119.5° |
| C7 | C6 | H20 | 119.9° | 119.4° |
| C5 | C10 | C11 | 124.7° | 122.2° |
| C5 | C10 | C9 | 117.4° | 119.6° |
| C7 | C8 | C9 | 120.6° | 119.6° |
| C7 | C8 | H18 | 119.7° | 120.2° |
| C8 | C7 | H19 | 119.6° | 119.5° |
| C11 | C10 | C9 | 117.9° | 118.2° |
| C10 | C11 | C12 | 119.2° | 118.7° |
| C10 | C11 | H1 | 120.4° | 120.6° |
| C10 | C9 | C8 | 119.7° | 119.3° |
| C10 | C9 | C13 | 116.9° | 118.6° |
| C11 | C12 | N2 | 124.1° | 121.8° |
| C12 | C11 | H1 | 120.4° | 120.7° |
| C11 | C12 | H2 | 118.0° | 119.1° |
| C8 | C9 | C13 | 123.4° | 122.1° |
| C9 | C8 | H18 | 119.7° | 120.2° |
| C9 | C13 | N2 | 124.2° | 119.9° |
| C9 | C13 | H3 | 117.9° | 120.1° |
| C12 | N2 | C13 | 117.7° | 122.8° |
| N2 | C12 | H2 | 117.9° | 119.1° |
| N2 | C13 | H3 | 117.9° | 120.1° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C | H16 | 109.4° | 109.5° |
| H15 | C | H17 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H13 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 120.0° | 120.1° |
| C | C1 | C2 | N | 175.4° | 180.0° |
| C | C1 | C2 | H11 | 54.2° | 60.0° |
| C | C1 | C2 | H12 | 63.4° | 59.9° |
| C | C1 | H13 | H14 | 119.9° | 119.9° |
| C1 | C | H15 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H17 | 120.0° | 120.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C2 | N | H11 | 121.2° | 120.0° |
| C1 | C2 | N | H12 | 121.2° | 120.1° |
| C1 | C2 | N | C3 | 175.9° | 180.0° |
| C1 | C2 | N | H9 | 55.6° | 56.0° |
| C1 | C2 | H11 | H12 | 116.3° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | C | H15 | 180.0° | 180.0° |
| C2 | C1 | C | H16 | 60.0° | 60.0° |
| C2 | C1 | C | H17 | 60.0° | 59.9° |
| O | S | N1 | O1 | 129.1° | 133.0° |
| O | S | N1 | C5 | 115.1° | 113.5° |
| O | S | N1 | C4 | 178.6° | 49.8° |
| O | S | O1 | C5 | 124.2° | 122.9° |
| O | S | C5 | C6 | 87.6° | 2.3° |
| O | S | C5 | C10 | 90.9° | 177.6° |
| O | S | N1 | H4 | 60.1° | 130.2° |
| C2 | N | C3 | H9 | 120.3° | 123.9° |
| C2 | N | C3 | C4 | 178.4° | 180.0° |
| C2 | N | C3 | H7 | 61.4° | 60.0° |
| C2 | N | C3 | H8 | 58.1° | 60.0° |
| N | C2 | H11 | H12 | 116.2° | 120.0° |
| N | C2 | C1 | H13 | 64.6° | 60.0° |
| N | C2 | C1 | H14 | 55.4° | 59.9° |
| N | C3 | C4 | N1 | 67.6° | 180.0° |
| N | C3 | C4 | H7 | 120.2° | 120.0° |
| N | C3 | C4 | H8 | 120.2° | 120.0° |
| N | C3 | C4 | H5 | 52.8° | 60.0° |
| N | C3 | C4 | H6 | 172.0° | 60.0° |
| N | C3 | H7 | H8 | 119.3° | 120.0° |
| C3 | N | C2 | H11 | 62.9° | 60.0° |
| C3 | N | C2 | H12 | 54.7° | 59.9° |
| S | N1 | C4 | H4 | 121.4° | 180.0° |
| N1 | S | O1 | C5 | 114.2° | 114.1° |
| S | N1 | C4 | C3 | 178.4° | 163.8° |
| N1 | S | C5 | C6 | 27.5° | 115.9° |
| N1 | S | C5 | C10 | 154.0° | 64.1° |
| S | N1 | C4 | H5 | 61.2° | 76.1° |
| S | N1 | C4 | H6 | 58.1° | 43.8° |
| C4 | N1 | S | O1 | 49.4° | 177.2° |
| C4 | N1 | S | C5 | 66.3° | 63.7° |
| N1 | C4 | C3 | H5 | 120.4° | 120.0° |
| N1 | C4 | C3 | H6 | 120.4° | 119.9° |
| N1 | C4 | H5 | H6 | 118.8° | 119.9° |
| N1 | C4 | C3 | H7 | 52.6° | 60.0° |
| N1 | C4 | C3 | H8 | 172.1° | 60.0° |
| O1 | S | C5 | C6 | 141.3° | 130.6° |
| O1 | S | C5 | C10 | 40.2° | 49.4° |
| O1 | S | N1 | H4 | 170.8° | 2.8° |
| S | C5 | C6 | C10 | 178.5° | 180.0° |
| S | C5 | C6 | C7 | 178.6° | 180.0° |
| S | C5 | C10 | C11 | 1.1° | 0.1° |
| S | C5 | C10 | C9 | 179.2° | 179.8° |
| C5 | S | N1 | H4 | 55.1° | 116.3° |
| S | C5 | C6 | H20 | 1.3° | 0.0° |
| C3 | C4 | N1 | H4 | 57.1° | 16.2° |
| C3 | C4 | H5 | H6 | 118.8° | 120.0° |
| C4 | C3 | H7 | H8 | 119.3° | 120.0° |
| C4 | C3 | N | H9 | 58.1° | 56.1° |
| C5 | C6 | C7 | H20 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C5 | C10 | C11 | 179.6° | 180.0° |
| C6 | C5 | C10 | C9 | 0.8° | 0.3° |
| C5 | C6 | C7 | H19 | 179.6° | 180.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.0° |
| C6 | C7 | C8 | H19 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C6 | C7 | C8 | H18 | 179.8° | 179.8° |
| C5 | C10 | C11 | C9 | 179.7° | 179.7° |
| C5 | C10 | C11 | C12 | 178.8° | 179.7° |
| C5 | C10 | C9 | C8 | 0.9° | 0.3° |
| C5 | C10 | C9 | C13 | 178.6° | 179.7° |
| C5 | C10 | C11 | H1 | 1.2° | 0.3° |
| C10 | C5 | C6 | H20 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H18 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 179.0° | 180.0° |
| C8 | C7 | C6 | H20 | 179.7° | 179.7° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | N2 | 0.1° | 0.0° |
| C10 | C11 | C12 | H2 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | C8 | C13 | 179.5° | 180.0° |
| C10 | C9 | C13 | N2 | 0.5° | 0.0° |
| C9 | C10 | C11 | H1 | 179.2° | 180.0° |
| C10 | C9 | C13 | H3 | 179.6° | 180.0° |
| C10 | C9 | C8 | H18 | 179.5° | 180.0° |
| C11 | C12 | N2 | H2 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 0.7° | 0.0° |
| C8 | C9 | C13 | N2 | 180.0° | 180.0° |
| C8 | C9 | C13 | H3 | 0.0° | 0.0° |
| C9 | C8 | C7 | H19 | 179.8° | 180.0° |
| C9 | C13 | N2 | C12 | 0.5° | 0.0° |
| C9 | C13 | N2 | H3 | 180.0° | 180.0° |
| C13 | C9 | C8 | H18 | 1.0° | 0.0° |
| N2 | C12 | C11 | H1 | 179.9° | 180.0° |
| C12 | N2 | C13 | H3 | 179.5° | 180.0° |
| C13 | N2 | C12 | H2 | 179.2° | 180.0° |
| H1 | C11 | C12 | H2 | 0.1° | 0.0° |
| H4 | N1 | C4 | H5 | 177.5° | 103.9° |
| H4 | N1 | C4 | H6 | 63.3° | 136.1° |
| H5 | C4 | C3 | H7 | 173.0° | 180.0° |
| H5 | C4 | C3 | H8 | 67.5° | 60.0° |
| H6 | C4 | C3 | H7 | 67.8° | 60.0° |
| H6 | C4 | C3 | H8 | 51.7° | 180.0° |
| H7 | C3 | N | H9 | 178.3° | 63.9° |
| H8 | C3 | N | H9 | 62.2° | 176.1° |
| H9 | N | C2 | H11 | 176.9° | 64.0° |
| H9 | N | C2 | H12 | 65.5° | 176.1° |
| H11 | C2 | C1 | H13 | 174.2° | 180.0° |
| H11 | C2 | C1 | H14 | 65.8° | 60.0° |
| H12 | C2 | C1 | H13 | 56.6° | 60.1° |
| H12 | C2 | C1 | H14 | 176.6° | 180.0° |
| H13 | C1 | C | H15 | 60.0° | 60.0° |
| H13 | C1 | C | H16 | 60.0° | 180.0° |
| H13 | C1 | C | H17 | 180.0° | 60.0° |
| H14 | C1 | C | H15 | 60.0° | 59.9° |
| H14 | C1 | C | H16 | 180.0° | 60.1° |
| H14 | C1 | C | H17 | 60.0° | 180.0° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
| H18 | C8 | C7 | H19 | 0.2° | 0.0° |
| H19 | C7 | C6 | H20 | 0.3° | 0.0° |
