6TX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.76Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N | sing | 1.46Å | 1.48Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| N | C2 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| N1 | H15 | sing | 1.01Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N2 | C12 | 117.7° | 122.8° |
| N2 | C13 | C9 | 124.1° | 119.9° |
| N2 | C13 | H13 | 117.9° | 120.0° |
| N2 | C12 | C11 | 124.1° | 121.9° |
| N2 | C12 | H12 | 118.0° | 119.1° |
| C13 | C9 | C8 | 123.6° | 122.1° |
| C13 | C9 | C10 | 117.1° | 118.6° |
| C9 | C13 | H13 | 117.9° | 120.1° |
| C12 | C11 | C10 | 119.3° | 118.7° |
| C11 | C12 | H12 | 118.0° | 119.1° |
| C12 | C11 | H20 | 120.3° | 120.6° |
| C8 | C9 | C10 | 119.4° | 119.3° |
| C9 | C8 | C7 | 120.8° | 119.5° |
| C9 | C8 | H11 | 119.6° | 120.2° |
| C9 | C10 | C11 | 117.7° | 118.2° |
| C9 | C10 | C5 | 117.4° | 119.6° |
| C8 | C7 | C6 | 120.6° | 121.1° |
| C8 | C7 | H10 | 119.7° | 119.5° |
| C7 | C8 | H11 | 119.6° | 120.2° |
| C11 | C10 | C5 | 124.9° | 122.3° |
| C10 | C11 | H20 | 120.4° | 120.7° |
| C10 | C5 | C6 | 121.3° | 119.5° |
| C10 | C5 | S | 120.7° | 120.3° |
| C7 | C6 | C5 | 120.4° | 121.0° |
| C7 | C6 | H9 | 119.8° | 119.4° |
| C6 | C7 | H10 | 119.7° | 119.5° |
| C6 | C5 | S | 117.9° | 120.2° |
| C5 | C6 | H9 | 119.8° | 119.6° |
| C5 | S | O1 | 106.3° | 106.4° |
| C5 | S | N | 108.0° | 107.2° |
| C5 | S | O | 107.7° | 106.4° |
| O1 | S | N | 107.3° | 106.4° |
| O1 | S | O | 119.9° | 123.1° |
| N1 | C4 | C3 | 111.1° | 109.4° |
| N1 | C4 | H7 | 109.1° | 109.5° |
| N1 | C4 | H8 | 109.1° | 109.5° |
| C4 | N1 | H14 | 109.5° | 109.4° |
| C4 | N1 | H15 | 109.5° | 109.5° |
| C4 | N1 | H16 | 109.5° | 109.5° |
| C4 | C3 | N | 111.8° | 109.4° |
| C4 | C3 | H5 | 108.9° | 109.4° |
| C4 | C3 | H6 | 108.9° | 109.5° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.4° |
| C3 | N | S | 118.7° | 120.0° |
| C3 | N | C2 | 116.4° | 120.0° |
| N | C3 | H5 | 108.9° | 109.5° |
| N | C3 | H6 | 108.9° | 109.5° |
| N | S | O | 107.2° | 106.4° |
| S | N | C2 | 119.0° | 120.0° |
| N | C2 | C1 | 111.3° | 109.5° |
| N | C2 | H3 | 109.0° | 109.5° |
| N | C2 | H4 | 109.0° | 109.5° |
| C2 | C1 | C | 108.2° | 109.5° |
| C2 | C1 | H1 | 109.8° | 109.4° |
| C2 | C1 | H2 | 109.8° | 109.4° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C | C1 | H1 | 109.8° | 109.5° |
| C | C1 | H2 | 109.8° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H14 | N1 | H15 | 109.5° | 109.4° |
| H14 | N1 | H16 | 109.5° | 109.5° |
| H15 | N1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C13 | C9 | H13 | 180.0° | 179.9° |
| C13 | N2 | C12 | C11 | 1.2° | 0.2° |
| N2 | C13 | C9 | C8 | 179.6° | 180.0° |
| N2 | C13 | C9 | C10 | 1.1° | 0.3° |
| C13 | N2 | C12 | H12 | 178.8° | 180.0° |
| C12 | N2 | C13 | C9 | 0.6° | 0.0° |
| N2 | C12 | C11 | H12 | 180.0° | 179.7° |
| N2 | C12 | C11 | C10 | 0.0° | 0.2° |
| C12 | N2 | C13 | H13 | 179.4° | 180.0° |
| N2 | C12 | C11 | H20 | 179.9° | 179.9° |
| C13 | C9 | C8 | C10 | 179.4° | 179.7° |
| C13 | C9 | C8 | C7 | 177.8° | 180.0° |
| C13 | C9 | C10 | C11 | 2.1° | 0.3° |
| C13 | C9 | C10 | C5 | 177.3° | 179.7° |
| C13 | C9 | C8 | H11 | 2.2° | 0.1° |
| C12 | C11 | C10 | C9 | 1.6° | 0.0° |
| C12 | C11 | C10 | H20 | 180.0° | 179.8° |
| C12 | C11 | C10 | C5 | 177.7° | 179.5° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 178.5° | 180.0° |
| C8 | C9 | C10 | C5 | 2.1° | 0.5° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H10 | 180.0° | 179.9° |
| C8 | C9 | C13 | H13 | 0.4° | 0.1° |
| C10 | C9 | C8 | C7 | 1.6° | 0.3° |
| C9 | C10 | C11 | C5 | 179.3° | 179.4° |
| C9 | C10 | C5 | C6 | 1.2° | 0.5° |
| C9 | C10 | C5 | S | 176.2° | 179.8° |
| C10 | C9 | C8 | H11 | 178.5° | 179.8° |
| C10 | C9 | C13 | H13 | 178.9° | 179.8° |
| C9 | C10 | C11 | H20 | 178.4° | 179.8° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.1° | 0.0° |
| C8 | C7 | C6 | H9 | 178.9° | 180.0° |
| C11 | C10 | C5 | C6 | 179.5° | 180.0° |
| C11 | C10 | C5 | S | 3.2° | 0.4° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.2° |
| C10 | C5 | C6 | S | 177.4° | 179.7° |
| C10 | C5 | S | O1 | 54.4° | 52.7° |
| C10 | C5 | S | N | 169.2° | 166.2° |
| C10 | C5 | S | O | 75.3° | 80.2° |
| C10 | C5 | C6 | H9 | 179.6° | 179.8° |
| C5 | C10 | C11 | H20 | 2.3° | 0.4° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | S | 177.8° | 179.9° |
| C6 | C7 | C8 | H11 | 179.9° | 179.9° |
| C6 | C5 | S | O1 | 123.0° | 127.6° |
| C6 | C5 | S | N | 8.2° | 14.1° |
| C6 | C5 | S | O | 107.3° | 99.5° |
| C5 | C6 | C7 | H10 | 178.9° | 179.9° |
| C5 | S | O1 | N | 115.3° | 114.1° |
| C5 | S | O1 | O | 122.3° | 122.9° |
| C5 | S | N | C3 | 63.7° | 94.7° |
| C5 | S | N | O | 115.8° | 113.6° |
| C5 | S | N | C2 | 88.6° | 85.2° |
| S | C5 | C6 | H9 | 2.2° | 0.1° |
| O1 | S | N | C3 | 50.5° | 18.8° |
| O1 | S | N | O | 130.0° | 132.9° |
| O1 | S | N | C2 | 157.2° | 161.3° |
| N1 | C4 | C3 | H7 | 120.3° | 120.0° |
| N1 | C4 | C3 | H8 | 120.3° | 120.0° |
| N1 | C4 | C3 | N | 163.9° | 180.0° |
| N1 | C4 | C3 | H5 | 43.5° | 60.0° |
| N1 | C4 | C3 | H6 | 75.8° | 60.0° |
| N1 | C4 | H7 | H8 | 119.2° | 120.0° |
| C4 | N1 | H14 | H15 | 120.0° | 119.9° |
| C4 | N1 | H14 | H16 | 120.0° | 120.0° |
| C4 | N1 | H15 | H16 | 120.0° | 120.0° |
| C4 | C3 | N | H5 | 120.4° | 119.9° |
| C4 | C3 | N | H6 | 120.4° | 120.0° |
| C4 | C3 | N | S | 98.3° | 94.0° |
| C4 | C3 | N | C2 | 108.8° | 86.1° |
| C4 | C3 | H5 | H6 | 119.0° | 120.0° |
| C3 | C4 | H7 | H8 | 119.3° | 120.0° |
| C3 | C4 | N1 | H14 | 180.0° | 179.9° |
| C3 | C4 | N1 | H15 | 60.0° | 60.0° |
| C3 | C4 | N1 | H16 | 60.0° | 60.0° |
| C3 | N | S | C2 | 152.2° | 179.9° |
| C3 | N | S | O | 179.5° | 151.7° |
| C3 | N | C2 | C1 | 82.0° | 85.0° |
| C3 | N | C2 | H3 | 38.3° | 35.0° |
| C3 | N | C2 | H4 | 157.7° | 155.0° |
| N | C3 | H5 | H6 | 118.9° | 120.1° |
| N | C3 | C4 | H7 | 75.9° | 60.0° |
| N | C3 | C4 | H8 | 43.6° | 60.0° |
| S | N | C2 | C1 | 125.1° | 95.0° |
| S | N | C2 | H3 | 114.6° | 145.0° |
| S | N | C2 | H4 | 4.9° | 25.0° |
| S | N | C3 | H5 | 141.3° | 26.0° |
| S | N | C3 | H6 | 22.1° | 146.0° |
| O | S | N | C2 | 27.3° | 28.4° |
| N | C2 | C1 | H3 | 120.3° | 120.0° |
| N | C2 | C1 | H4 | 120.3° | 120.0° |
| N | C2 | C1 | C | 179.0° | 180.0° |
| N | C2 | C1 | H1 | 61.2° | 60.0° |
| N | C2 | C1 | H2 | 59.1° | 60.0° |
| N | C2 | H3 | H4 | 119.1° | 120.0° |
| C2 | N | C3 | H5 | 11.6° | 154.0° |
| C2 | N | C3 | H6 | 130.9° | 34.0° |
| C2 | C1 | C | H1 | 119.8° | 120.0° |
| C2 | C1 | C | H2 | 119.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.6° | 120.0° |
| C1 | C2 | H3 | H4 | 119.2° | 120.0° |
| C2 | C1 | C | H17 | 180.0° | 180.0° |
| C2 | C1 | C | H18 | 60.0° | 60.0° |
| C2 | C1 | C | H19 | 60.0° | 60.0° |
| C | C1 | H1 | H2 | 120.6° | 120.1° |
| C | C1 | C2 | H3 | 58.7° | 60.0° |
| C | C1 | C2 | H4 | 60.8° | 60.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 178.5° | 60.0° |
| H1 | C1 | C2 | H4 | 59.0° | 180.0° |
| H1 | C1 | C | H17 | 60.2° | 60.0° |
| H1 | C1 | C | H18 | 179.8° | 179.9° |
| H1 | C1 | C | H19 | 59.8° | 59.9° |
| H2 | C1 | C2 | H3 | 61.1° | 180.0° |
| H2 | C1 | C2 | H4 | 179.4° | 60.0° |
| H2 | C1 | C | H17 | 60.2° | 60.1° |
| H2 | C1 | C | H18 | 59.8° | 60.0° |
| H2 | C1 | C | H19 | 179.8° | NaN° |
| H5 | C3 | C4 | H7 | 163.8° | 60.0° |
| H5 | C3 | C4 | H8 | 76.8° | NaN° |
| H6 | C3 | C4 | H7 | 44.5° | 180.0° |
| H6 | C3 | C4 | H8 | 164.0° | 60.0° |
| H7 | C4 | N1 | H14 | 59.7° | 60.1° |
| H7 | C4 | N1 | H15 | 60.3° | 180.0° |
| H7 | C4 | N1 | H16 | 179.7° | 60.0° |
| H8 | C4 | N1 | H14 | 59.7° | 60.0° |
| H8 | C4 | N1 | H15 | 179.7° | 59.9° |
| H8 | C4 | N1 | H16 | 60.3° | 180.0° |
| H9 | C6 | C7 | H10 | 1.1° | 0.1° |
| H10 | C7 | C8 | H11 | 0.1° | 0.0° |
| H12 | C12 | C11 | H20 | 0.1° | 0.2° |
| H14 | N1 | H15 | H16 | 120.0° | 120.1° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
