7KT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | S1 | sing | 1.76Å | 1.74Å | |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C8 | 121.0° | 120.0° |
| C7 | C6 | C5 | 118.5° | 120.0° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C8 | C6 | C5 | 120.5° | 120.0° |
| C6 | C8 | C9 | 119.9° | 120.0° |
| C6 | C8 | H8 | 120.1° | 120.0° |
| C6 | C5 | C3 | 120.2° | 120.0° |
| C6 | C5 | H12 | 119.9° | 120.0° |
| C8 | C9 | C10 | 115.4° | 120.0° |
| C8 | C9 | C2 | 118.8° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C5 | C3 | C2 | 119.1° | 120.0° |
| C5 | C3 | C4 | 115.6° | 119.9° |
| C3 | C5 | H12 | 119.9° | 120.0° |
| C1 | N1 | S1 | 119.0° | 120.0° |
| C1 | N1 | H1 | 107.1° | 120.1° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| C10 | C9 | C2 | 125.8° | 120.0° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.4° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C2 | C3 | 121.5° | 120.0° |
| C9 | C2 | S1 | 120.9° | 120.0° |
| C2 | C3 | C4 | 125.3° | 120.0° |
| C3 | C2 | S1 | 117.5° | 120.0° |
| C3 | C4 | H13 | 109.5° | 109.5° |
| C3 | C4 | H14 | 109.5° | 109.4° |
| C3 | C4 | H15 | 109.5° | 109.5° |
| C2 | S1 | N1 | 103.3° | 107.2° |
| C2 | S1 | O2 | 107.3° | 106.4° |
| C2 | S1 | O1 | 111.3° | 106.4° |
| N1 | S1 | O2 | 110.2° | 106.4° |
| N1 | S1 | O1 | 107.2° | 106.4° |
| S1 | N1 | H1 | 107.0° | 119.9° |
| O2 | S1 | O1 | 116.8° | 123.2° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H13 | C4 | H15 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C8 | C5 | 178.9° | 180.0° |
| C7 | C6 | C8 | C9 | 179.0° | 180.0° |
| C7 | C6 | C5 | C3 | 179.4° | 179.7° |
| C7 | C6 | C8 | H8 | 1.0° | 0.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C5 | H12 | 0.6° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C6 | C5 | C3 | 0.4° | 0.3° |
| C6 | C8 | C9 | C10 | 178.8° | 180.0° |
| C6 | C8 | C9 | C2 | 3.2° | 0.1° |
| C8 | C6 | C7 | H9 | 89.5° | 90.0° |
| C8 | C6 | C7 | H10 | 150.5° | 150.0° |
| C8 | C6 | C7 | H11 | 30.5° | 30.0° |
| C8 | C6 | C5 | H12 | 179.6° | 180.0° |
| C5 | C6 | C8 | C9 | 2.0° | 0.0° |
| C6 | C5 | C3 | H12 | 180.0° | 179.7° |
| C6 | C5 | C3 | C2 | 0.0° | 0.6° |
| C6 | C5 | C3 | C4 | 178.9° | 180.0° |
| C5 | C6 | C8 | H8 | 178.0° | 180.0° |
| C5 | C6 | C7 | H9 | 89.5° | 89.9° |
| C5 | C6 | C7 | H10 | 30.5° | 30.1° |
| C5 | C6 | C7 | H11 | 150.5° | 150.0° |
| C8 | C9 | C10 | C2 | 177.9° | 179.9° |
| C8 | C9 | C2 | C3 | 2.8° | 0.2° |
| C8 | C9 | C2 | S1 | 178.2° | 180.0° |
| C8 | C9 | C10 | H5 | 90.8° | 89.9° |
| C8 | C9 | C10 | H6 | 149.1° | 30.1° |
| C8 | C9 | C10 | H7 | 29.2° | 150.0° |
| C5 | C3 | C2 | C9 | 1.2° | 0.5° |
| C5 | C3 | C2 | C4 | 178.8° | 179.4° |
| C5 | C3 | C2 | S1 | 176.8° | 179.7° |
| C5 | C3 | C4 | H13 | 90.5° | 90.0° |
| C5 | C3 | C4 | H14 | 149.5° | 150.0° |
| C5 | C3 | C4 | H15 | 29.5° | 30.0° |
| C1 | N1 | S1 | C2 | 70.1° | 65.0° |
| C1 | N1 | S1 | H1 | 121.4° | 180.0° |
| C1 | N1 | S1 | O2 | 44.3° | 178.5° |
| C1 | N1 | S1 | O1 | 172.3° | 48.6° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C10 | C9 | C2 | C3 | 179.4° | 179.7° |
| C10 | C9 | C2 | S1 | 4.0° | 0.1° |
| 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 | C8 | H8 | 1.2° | 0.1° |
| C9 | C2 | C3 | S1 | 175.6° | 179.8° |
| C9 | C2 | C3 | C4 | 177.6° | 179.9° |
| C9 | C2 | S1 | N1 | 99.1° | 90.0° |
| C9 | C2 | S1 | O2 | 17.3° | 23.6° |
| C9 | C2 | S1 | O1 | 146.2° | 156.5° |
| C2 | C9 | C10 | H5 | 91.3° | 90.0° |
| C2 | C9 | C10 | H6 | 28.7° | 150.0° |
| C2 | C9 | C10 | H7 | 148.7° | 30.1° |
| C2 | C9 | C8 | H8 | 176.8° | 180.0° |
| C3 | C2 | S1 | N1 | 76.5° | 90.3° |
| C3 | C2 | S1 | O2 | 167.1° | 156.2° |
| C3 | C2 | S1 | O1 | 38.2° | 23.3° |
| C2 | C3 | C5 | H12 | 180.0° | 179.8° |
| C2 | C3 | C4 | H13 | 90.7° | 90.5° |
| C2 | C3 | C4 | H14 | 29.3° | 29.4° |
| C2 | C3 | C4 | H15 | 149.3° | 149.4° |
| C4 | C3 | C2 | S1 | 2.0° | 0.3° |
| C4 | C3 | C5 | H12 | 1.0° | 0.3° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| C3 | C4 | H13 | H15 | 120.0° | 120.1° |
| C3 | C4 | H14 | H15 | 120.0° | 120.0° |
| C2 | S1 | N1 | O2 | 114.3° | 113.5° |
| C2 | S1 | N1 | O1 | 117.6° | 113.5° |
| C2 | S1 | O2 | O1 | 125.6° | 122.9° |
| C2 | S1 | N1 | H1 | 168.6° | 115.0° |
| N1 | S1 | O2 | O1 | 122.6° | 123.0° |
| S1 | N1 | C1 | H2 | 180.0° | 60.0° |
| S1 | N1 | C1 | H3 | 60.0° | 180.0° |
| S1 | N1 | C1 | H4 | 60.0° | 60.0° |
| O2 | S1 | N1 | H1 | 77.1° | 1.5° |
| O1 | S1 | N1 | H1 | 51.0° | 131.5° |
| H1 | N1 | C1 | H2 | 58.7° | 120.0° |
| H1 | N1 | C1 | H3 | 61.4° | 0.0° |
| H1 | N1 | C1 | H4 | 178.7° | 120.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H13 | C4 | H14 | H15 | 120.0° | 120.0° |
