T5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N | sing | 1.46Å | 1.47Å | |
| C11 | S | sing | 1.81Å | 1.82Å | |
| N | C9 | sing | 1.35Å | 1.34Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C1 | sing | 1.51Å | 1.53Å | |
| C8 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| O | C2 | sing | 1.36Å | 1.38Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| S | H15 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N | 114.1° | 109.4° |
| C10 | C11 | S | 110.3° | 109.4° |
| C11 | C10 | H11 | 108.3° | 109.5° |
| C11 | C10 | H12 | 108.3° | 109.5° |
| C10 | C11 | H13 | 109.3° | 109.5° |
| C10 | C11 | H14 | 109.3° | 109.5° |
| C10 | N | C9 | 120.7° | 120.0° |
| C10 | N | H7 | 119.6° | 120.0° |
| N | C10 | H11 | 108.3° | 109.5° |
| N | C10 | H12 | 108.3° | 109.5° |
| S | C11 | H13 | 109.3° | 109.5° |
| S | C11 | H14 | 109.3° | 109.5° |
| C11 | S | H15 | 102.0° | 103.0° |
| N | C9 | O1 | 122.7° | 120.0° |
| N | C9 | C1 | 117.2° | 120.0° |
| C9 | N | H7 | 119.6° | 119.9° |
| O1 | C9 | C1 | 120.1° | 120.0° |
| C9 | C1 | C8 | 110.3° | 109.5° |
| C9 | C1 | O | 110.9° | 109.5° |
| C9 | C1 | C | 110.0° | 109.5° |
| C8 | C1 | O | 103.9° | 109.5° |
| C8 | C1 | C | 110.5° | 109.5° |
| C1 | C8 | H4 | 109.5° | 109.5° |
| C1 | C8 | H5 | 109.5° | 109.4° |
| C1 | C8 | H6 | 109.5° | 109.5° |
| O | C1 | C | 111.0° | 109.5° |
| C1 | O | C2 | 124.4° | 117.0° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| O | C2 | C7 | 124.3° | 120.1° |
| O | C2 | C3 | 117.4° | 120.0° |
| C2 | C7 | C6 | 120.5° | 120.0° |
| C7 | C2 | C3 | 118.3° | 119.9° |
| C2 | C7 | H3 | 119.8° | 120.0° |
| C7 | C6 | F1 | 117.8° | 120.0° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C6 | C7 | H3 | 119.8° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H1 | 119.4° | 120.0° |
| F1 | C6 | C5 | 121.2° | 120.0° |
| C6 | C5 | C4 | 118.5° | 120.1° |
| C6 | C5 | H2 | 120.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | F | 119.3° | 120.0° |
| C4 | C3 | H1 | 119.4° | 120.0° |
| C5 | C4 | F | 120.2° | 120.0° |
| C4 | C5 | H2 | 120.7° | 120.0° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N | H11 | 120.7° | 120.0° |
| C11 | C10 | N | H12 | 120.7° | 120.0° |
| C10 | C11 | S | H13 | 120.1° | 120.0° |
| C10 | C11 | S | H14 | 120.1° | 120.0° |
| C11 | C10 | N | C9 | 70.4° | 179.9° |
| C11 | C10 | N | H7 | 109.6° | 0.0° |
| C11 | C10 | H11 | H12 | 117.9° | 120.0° |
| C10 | C11 | H13 | H14 | 119.6° | 120.0° |
| C10 | C11 | S | H15 | 180.0° | 180.0° |
| N | C10 | C11 | S | 86.6° | 180.0° |
| C10 | N | C9 | H7 | 180.0° | 180.0° |
| C10 | N | C9 | O1 | 10.2° | 0.1° |
| C10 | N | C9 | C1 | 168.2° | 180.0° |
| N | C10 | H11 | H12 | 117.9° | 120.0° |
| N | C10 | C11 | H13 | 33.5° | 60.0° |
| N | C10 | C11 | H14 | 153.2° | 60.0° |
| S | C11 | C10 | H11 | 34.1° | 60.0° |
| S | C11 | C10 | H12 | 152.7° | 60.0° |
| S | C11 | H13 | H14 | 119.6° | 120.0° |
| N | C9 | O1 | C1 | 178.4° | 179.9° |
| N | C9 | C1 | C8 | 81.9° | 60.1° |
| N | C9 | C1 | O | 32.7° | 179.9° |
| N | C9 | C1 | C | 155.9° | 59.9° |
| C9 | N | C10 | H11 | 168.9° | 60.0° |
| C9 | N | C10 | H12 | 50.3° | 60.0° |
| O1 | C9 | C1 | C8 | 99.6° | 120.0° |
| O1 | C9 | C1 | O | 145.8° | 0.0° |
| O1 | C9 | C1 | C | 22.6° | 120.0° |
| O1 | C9 | N | H7 | 169.8° | 180.0° |
| C9 | C1 | C8 | O | 119.0° | 120.0° |
| C9 | C1 | C8 | C | 121.9° | 120.0° |
| C9 | C1 | O | C | 122.6° | 120.0° |
| C9 | C1 | O | C2 | 66.4° | 60.6° |
| C9 | C1 | C8 | H4 | 180.0° | 67.8° |
| C9 | C1 | C8 | H5 | 60.0° | 52.1° |
| C9 | C1 | C8 | H6 | 60.0° | 172.1° |
| C1 | C9 | N | H7 | 11.7° | 0.1° |
| C9 | C1 | C | H8 | 180.0° | 179.6° |
| C9 | C1 | C | H9 | 60.0° | 60.4° |
| C9 | C1 | C | H10 | 60.0° | 59.6° |
| C8 | C1 | O | C | 118.8° | 120.0° |
| C8 | C1 | O | C2 | 175.0° | 59.4° |
| C1 | C8 | H4 | H5 | 120.0° | 120.0° |
| C1 | C8 | H4 | H6 | 120.0° | 120.0° |
| C1 | C8 | H5 | H6 | 120.0° | 120.0° |
| C8 | C1 | C | H8 | 57.9° | 60.4° |
| C8 | C1 | C | H9 | 62.1° | 59.6° |
| C8 | C1 | C | H10 | 177.9° | 179.6° |
| C1 | O | C2 | C7 | 24.2° | 5.6° |
| C1 | O | C2 | C3 | 155.7° | 174.7° |
| O | C1 | C8 | H4 | 61.0° | 52.2° |
| O | C1 | C8 | H5 | 59.0° | 172.1° |
| O | C1 | C8 | H6 | 179.0° | 67.9° |
| O | C1 | C | H8 | 56.9° | 59.6° |
| O | C1 | C | H9 | 176.9° | 179.6° |
| O | C1 | C | H10 | 63.2° | 60.4° |
| C | C1 | O | C2 | 56.2° | 179.4° |
| C | C1 | C8 | H4 | 58.1° | 172.2° |
| C | C1 | C8 | H5 | 178.1° | 67.9° |
| C | C1 | C8 | H6 | 61.9° | 52.1° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 119.9° | 120.0° |
| O | C2 | C7 | C3 | 179.9° | 179.7° |
| O | C2 | C7 | C6 | 177.1° | 179.7° |
| O | C2 | C3 | C4 | 177.6° | 179.7° |
| O | C2 | C3 | H1 | 2.3° | 0.3° |
| O | C2 | C7 | H3 | 2.9° | 0.3° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | F1 | 179.0° | 180.0° |
| C2 | C7 | C6 | C5 | 3.4° | 0.0° |
| C7 | C2 | C3 | C4 | 2.4° | 0.0° |
| C7 | C2 | C3 | H1 | 177.6° | 180.0° |
| C6 | C7 | C2 | C3 | 2.9° | 0.0° |
| C7 | C6 | F1 | C5 | 177.6° | 180.0° |
| C7 | C6 | C5 | C4 | 3.2° | 0.0° |
| C7 | C6 | C5 | H2 | 176.8° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.3° | 0.0° |
| C2 | C3 | C4 | F | 178.6° | 180.0° |
| C3 | C2 | C7 | H3 | 177.0° | 180.0° |
| F1 | C6 | C5 | C4 | 179.2° | 179.9° |
| F1 | C6 | C5 | H2 | 0.7° | 0.1° |
| F1 | C6 | C7 | H3 | 1.1° | 0.1° |
| C6 | C5 | C4 | C3 | 2.7° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | F | 178.9° | 180.0° |
| C5 | C6 | C7 | H3 | 176.5° | 180.0° |
| C3 | C4 | C5 | F | 176.2° | 180.0° |
| C3 | C4 | C5 | H2 | 177.3° | 179.9° |
| C5 | C4 | C3 | H1 | 177.7° | 180.0° |
| F | C4 | C3 | H1 | 1.4° | 0.0° |
| F | C4 | C5 | H2 | 1.1° | 0.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | N | C10 | H11 | 11.1° | 120.0° |
| H7 | N | C10 | H12 | 129.7° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C11 | H13 | 154.2° | 180.0° |
| H11 | C10 | C11 | H14 | 86.1° | 60.0° |
| H12 | C10 | C11 | H13 | 87.2° | 60.0° |
| H12 | C10 | C11 | H14 | 32.6° | NaN° |
| H13 | C11 | S | H15 | 59.8° | 60.0° |
| H14 | C11 | S | H15 | 59.9° | 60.0° |
