6TY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | N | sing | 1.47Å | 1.48Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N1 | S | sing | 1.66Å | 1.63Å | |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | C5 | sing | 1.76Å | 1.76Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| 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 | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.37Å | 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 | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N1 | 109.3° | 108.5° |
| C4 | C3 | N | 109.4° | 109.3° |
| C3 | C4 | H12 | 109.5° | 109.6° |
| C3 | C4 | H13 | 109.5° | 109.6° |
| C4 | C3 | H14 | 109.5° | 109.5° |
| C4 | C3 | H15 | 109.5° | 109.5° |
| C4 | N1 | S | 119.6° | 120.8° |
| C4 | N1 | C1 | 117.0° | 118.2° |
| N1 | C4 | H12 | 109.5° | 109.7° |
| N1 | C4 | H13 | 109.5° | 109.6° |
| C3 | N | C2 | 111.4° | 111.3° |
| C3 | N | H3 | 108.9° | 111.0° |
| N | C3 | H14 | 109.5° | 109.5° |
| N | C3 | H15 | 109.5° | 109.5° |
| O1 | S | N1 | 107.9° | 106.4° |
| O1 | S | O | 120.3° | 123.2° |
| O1 | S | C5 | 107.4° | 106.4° |
| N | C2 | C1 | 107.8° | 109.3° |
| N | C2 | H1 | 109.9° | 109.5° |
| N | C2 | H2 | 109.9° | 109.5° |
| C2 | N | H3 | 109.0° | 111.0° |
| S | N1 | C1 | 121.3° | 120.9° |
| N1 | S | O | 105.8° | 106.4° |
| N1 | S | C5 | 106.3° | 107.2° |
| N1 | C1 | C | 111.6° | 109.6° |
| N1 | C1 | C2 | 109.4° | 108.5° |
| N1 | C1 | H16 | 108.4° | 109.6° |
| O | S | C5 | 108.3° | 106.4° |
| S | C5 | C6 | 117.4° | 120.3° |
| S | C5 | C10 | 121.0° | 120.3° |
| C | C1 | C2 | 111.0° | 109.6° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C | C1 | H16 | 108.1° | 109.7° |
| C1 | C2 | H1 | 109.9° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C2 | C1 | H16 | 108.2° | 109.8° |
| C5 | C6 | C7 | 120.5° | 121.1° |
| C6 | C5 | C10 | 121.4° | 119.5° |
| C5 | C6 | H18 | 119.7° | 119.5° |
| C6 | C7 | C8 | 120.5° | 121.0° |
| C6 | C7 | H17 | 119.7° | 119.5° |
| C7 | C6 | H18 | 119.8° | 119.4° |
| C5 | C10 | C11 | 124.8° | 122.2° |
| C5 | C10 | C9 | 117.4° | 119.6° |
| C7 | C8 | C9 | 120.8° | 119.5° |
| C7 | C8 | H5 | 119.6° | 120.2° |
| C8 | C7 | H17 | 119.7° | 119.4° |
| C11 | C10 | C9 | 117.8° | 118.2° |
| C10 | C11 | C12 | 119.3° | 118.7° |
| C10 | C11 | H6 | 120.4° | 120.7° |
| C10 | C9 | C8 | 119.3° | 119.3° |
| C10 | C9 | C13 | 117.1° | 118.6° |
| C11 | C12 | N2 | 124.2° | 121.9° |
| C12 | C11 | H6 | 120.4° | 120.7° |
| C11 | C12 | H7 | 117.9° | 119.0° |
| C8 | C9 | C13 | 123.6° | 122.1° |
| C9 | C8 | H5 | 119.6° | 120.3° |
| C9 | C13 | N2 | 124.2° | 119.9° |
| C9 | C13 | H8 | 117.9° | 120.1° |
| C12 | N2 | C13 | 117.5° | 122.7° |
| N2 | C12 | H7 | 117.9° | 119.1° |
| N2 | C13 | H8 | 117.9° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.8° |
| H14 | C3 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N1 | H12 | 120.0° | 119.7° |
| C3 | C4 | N1 | H13 | 120.0° | 119.7° |
| C4 | C3 | N | H14 | 120.0° | 120.0° |
| C4 | C3 | N | H15 | 120.0° | 119.9° |
| C4 | C3 | N | C2 | 64.3° | 63.2° |
| C3 | C4 | N1 | S | 146.7° | 128.7° |
| C3 | C4 | N1 | C1 | 49.5° | 51.2° |
| C4 | C3 | N | H3 | 175.4° | 61.0° |
| C3 | C4 | H12 | H13 | 120.1° | 120.5° |
| C4 | C3 | H14 | H15 | 120.0° | 120.0° |
| N1 | C4 | C3 | N | 53.3° | 53.9° |
| C4 | N1 | S | O1 | 1.7° | 142.4° |
| C4 | N1 | S | C1 | 163.1° | 179.9° |
| C4 | N1 | S | O | 131.7° | 9.5° |
| C4 | N1 | S | C5 | 113.3° | 104.1° |
| C4 | N1 | C1 | C | 72.5° | 170.9° |
| C4 | N1 | C1 | C2 | 50.7° | 51.2° |
| N1 | C4 | H12 | H13 | 120.1° | 120.5° |
| N1 | C4 | C3 | H14 | 66.7° | 66.1° |
| N1 | C4 | C3 | H15 | 173.3° | 173.8° |
| C4 | N1 | C1 | H16 | 168.5° | 68.7° |
| C3 | N | C2 | H3 | 120.3° | 124.2° |
| C3 | N | C2 | C1 | 64.6° | 63.1° |
| C3 | N | C2 | H1 | 55.2° | 176.9° |
| C3 | N | C2 | H2 | 175.7° | 56.9° |
| N | C3 | C4 | H12 | 66.7° | 65.9° |
| N | C3 | C4 | H13 | 173.3° | 173.5° |
| N | C3 | H14 | H15 | 120.0° | 120.1° |
| O1 | S | N1 | O | 130.0° | 133.0° |
| O1 | S | N1 | C5 | 115.0° | 113.5° |
| O1 | S | N1 | C1 | 161.4° | 37.5° |
| O1 | S | O | C5 | 124.0° | 123.0° |
| O1 | S | C5 | C6 | 88.7° | 1.3° |
| O1 | S | C5 | C10 | 96.5° | 179.0° |
| N | C2 | C1 | N1 | 55.1° | 53.8° |
| N | C2 | C1 | C | 68.5° | 173.5° |
| N | C2 | C1 | H1 | 119.7° | 120.0° |
| N | C2 | C1 | H2 | 119.8° | 120.0° |
| N | C2 | H1 | H2 | 120.8° | 120.0° |
| C2 | N | C3 | H14 | 55.7° | 56.9° |
| C2 | N | C3 | H15 | 175.7° | 176.9° |
| N | C2 | C1 | H16 | 173.0° | 66.0° |
| N1 | S | O | C5 | 113.6° | 114.1° |
| S | N1 | C1 | C | 91.0° | 9.1° |
| S | N1 | C1 | C2 | 145.8° | 128.8° |
| N1 | S | C5 | C6 | 26.6° | 114.8° |
| N1 | S | C5 | C10 | 148.1° | 65.5° |
| S | N1 | C4 | H12 | 93.4° | 111.5° |
| S | N1 | C4 | H13 | 26.7° | 9.1° |
| S | N1 | C1 | H16 | 28.0° | 111.3° |
| C1 | N1 | S | O | 31.4° | 170.5° |
| C1 | N1 | S | C5 | 83.6° | 76.0° |
| N1 | C1 | C | C2 | 122.2° | 119.0° |
| N1 | C1 | C | H16 | 119.2° | 120.4° |
| N1 | C1 | C2 | H16 | 118.0° | 119.8° |
| N1 | C1 | C2 | H1 | 64.7° | 173.8° |
| N1 | C1 | C2 | H2 | 174.8° | 66.2° |
| N1 | C1 | C | H9 | 180.0° | 53.6° |
| N1 | C1 | C | H10 | 60.0° | 173.5° |
| N1 | C1 | C | H11 | 60.0° | 66.4° |
| C1 | N1 | C4 | H12 | 70.4° | 68.5° |
| C1 | N1 | C4 | H13 | 169.5° | 170.8° |
| O | S | C5 | C6 | 139.9° | 131.7° |
| O | S | C5 | C10 | 34.9° | 48.1° |
| S | C5 | C6 | C10 | 174.8° | 179.7° |
| S | C5 | C6 | C7 | 174.0° | 179.7° |
| S | C5 | C10 | C11 | 5.7° | 0.0° |
| S | C5 | C10 | C9 | 173.0° | 179.9° |
| S | C5 | C6 | H18 | 6.1° | 0.4° |
| C | C1 | C2 | H16 | 118.5° | 120.5° |
| C | C1 | C2 | H1 | 171.8° | 66.5° |
| C | C1 | C2 | H2 | 51.3° | 53.5° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H1 | H2 | 120.7° | 120.1° |
| C1 | C2 | N | H3 | 175.1° | 61.1° |
| C2 | C1 | C | H9 | 57.7° | 172.6° |
| C2 | C1 | C | H10 | 62.3° | 67.4° |
| C2 | C1 | C | H11 | 177.8° | 52.6° |
| C5 | C6 | C7 | H18 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.5° |
| C6 | C5 | C10 | C11 | 179.7° | 179.7° |
| C6 | C5 | C10 | C9 | 1.6° | 0.2° |
| C5 | C6 | C7 | H17 | 179.8° | 179.7° |
| C7 | C6 | C5 | C10 | 0.8° | 0.0° |
| C6 | C7 | C8 | H17 | 180.0° | 179.2° |
| C6 | C7 | C8 | C9 | 0.4° | 0.8° |
| C6 | C7 | C8 | H5 | 179.6° | 179.7° |
| C5 | C10 | C11 | C9 | 178.7° | 180.0° |
| C5 | C10 | C11 | C12 | 177.1° | 180.0° |
| C5 | C10 | C9 | C8 | 1.8° | 0.1° |
| C5 | C10 | C9 | C13 | 176.7° | 180.0° |
| C5 | C10 | C11 | H6 | 2.9° | 0.0° |
| C10 | C5 | C6 | H18 | 179.2° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.5° |
| C7 | C8 | C9 | H5 | 180.0° | 179.5° |
| C7 | C8 | C9 | C13 | 177.1° | 179.5° |
| C8 | C7 | C6 | H18 | 179.8° | 179.4° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | C13 | 2.1° | 0.1° |
| C10 | C11 | C12 | N2 | 0.3° | 0.0° |
| C10 | C11 | C12 | H7 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C10 | C9 | C8 | C13 | 178.4° | 179.9° |
| C10 | C9 | C13 | N2 | 0.9° | 0.1° |
| C10 | C9 | C8 | H5 | 178.8° | 179.9° |
| C9 | C10 | C11 | H6 | 178.4° | 179.9° |
| C10 | C9 | C13 | H8 | 179.1° | 179.9° |
| C11 | C12 | N2 | H7 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 1.6° | 0.0° |
| C8 | C9 | C13 | N2 | 179.3° | 180.0° |
| C8 | C9 | C13 | H8 | 0.7° | 0.0° |
| C9 | C8 | C7 | H17 | 179.6° | 180.0° |
| C9 | C13 | N2 | C12 | 0.9° | 0.0° |
| C9 | C13 | N2 | H8 | 180.0° | 180.0° |
| C13 | C9 | C8 | H5 | 2.8° | 0.0° |
| N2 | C12 | C11 | H6 | 179.7° | 180.0° |
| C12 | N2 | C13 | H8 | 179.1° | 180.0° |
| C13 | N2 | C12 | H7 | 178.5° | 180.0° |
| H1 | C2 | N | H3 | 65.1° | 58.9° |
| H1 | C2 | C1 | H16 | 53.3° | 54.0° |
| H2 | C2 | N | H3 | 55.4° | 178.9° |
| H2 | C2 | C1 | H16 | 67.2° | 174.1° |
| H3 | N | C3 | H14 | 64.6° | 179.0° |
| H3 | N | C3 | H15 | 55.4° | 58.9° |
| H5 | C8 | C7 | H17 | 0.4° | 0.5° |
| H6 | C11 | C12 | H7 | 0.3° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| H9 | C | C1 | H16 | 60.8° | 66.8° |
| H10 | C | C1 | H16 | 179.1° | 53.2° |
| H11 | C | C1 | H16 | 59.2° | 173.2° |
| H12 | C4 | C3 | H14 | 173.3° | 174.1° |
| H12 | C4 | C3 | H15 | 53.3° | 54.1° |
| H13 | C4 | C3 | H14 | 53.3° | 53.5° |
| H13 | C4 | C3 | H15 | 66.7° | 66.5° |
| H17 | C7 | C6 | H18 | 0.2° | 0.2° |
