UTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | doub | 1.71Å | 1.68Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| O | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| O | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| N | C5 | sing | 1.40Å | 1.41Å | |
| C8 | C9 | doub | 1.35Å | 1.34Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C11 | C10 | doub | 1.35Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C6 | N1 | 123.4° | 120.0° |
| S | C6 | N | 120.2° | 120.0° |
| N1 | C6 | N | 116.4° | 120.0° |
| C6 | N1 | C7 | 123.0° | 120.0° |
| C6 | N1 | H2 | 118.5° | 120.0° |
| C6 | N | C5 | 127.4° | 120.0° |
| C6 | N | H8 | 116.3° | 120.0° |
| C8 | O | C11 | 106.2° | 109.5° |
| O | C8 | C7 | 116.7° | 125.8° |
| O | C8 | C9 | 109.8° | 108.4° |
| O | C11 | C10 | 110.5° | 108.4° |
| O | C11 | H7 | 124.8° | 125.8° |
| N1 | C7 | C8 | 113.2° | 109.5° |
| C7 | N1 | H2 | 118.5° | 120.0° |
| N1 | C7 | H3 | 108.5° | 109.5° |
| N1 | C7 | H4 | 108.5° | 109.5° |
| C7 | C8 | C9 | 133.4° | 125.8° |
| C8 | C7 | H3 | 108.5° | 109.5° |
| C8 | C7 | H4 | 108.5° | 109.5° |
| N | C5 | C | 119.2° | 120.0° |
| N | C5 | C4 | 122.1° | 120.1° |
| C5 | N | H8 | 116.3° | 120.0° |
| C8 | C9 | C10 | 106.9° | 106.8° |
| C8 | C9 | H5 | 126.6° | 126.6° |
| CL | C | C5 | 119.8° | 120.1° |
| CL | C | C1 | 118.7° | 120.1° |
| C11 | C10 | C9 | 106.6° | 106.9° |
| C11 | C10 | H6 | 126.7° | 126.6° |
| C10 | C11 | H7 | 124.7° | 125.8° |
| C10 | C9 | H5 | 126.5° | 126.6° |
| C9 | C10 | H6 | 126.7° | 126.5° |
| C | C5 | C4 | 118.3° | 119.8° |
| C5 | C | C1 | 121.4° | 119.9° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C | C1 | C2 | 119.3° | 120.1° |
| C | C1 | H11 | 120.3° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| C3 | C4 | H1 | 119.9° | 120.1° |
| C4 | C3 | H9 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H10 | 119.9° | 120.0° |
| C2 | C1 | H11 | 120.4° | 120.0° |
| C2 | C3 | H9 | 119.8° | 119.9° |
| C3 | C2 | H10 | 119.9° | 119.9° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | N1 | N | 178.2° | 180.0° |
| S | C6 | N1 | C7 | 11.1° | 0.0° |
| S | C6 | N | C5 | 176.3° | 5.4° |
| S | C6 | N1 | H2 | 168.9° | 180.0° |
| S | C6 | N | H8 | 3.7° | 174.6° |
| C6 | N1 | C7 | H2 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 98.7° | 180.0° |
| N1 | C6 | N | C5 | 2.0° | 174.5° |
| C6 | N1 | C7 | H3 | 140.8° | 60.0° |
| C6 | N1 | C7 | H4 | 21.9° | 60.0° |
| N1 | C6 | N | H8 | 178.0° | 5.5° |
| N | C6 | N1 | C7 | 170.7° | 180.0° |
| C6 | N | C5 | H8 | 180.0° | 180.0° |
| C6 | N | C5 | C | 70.0° | 135.6° |
| C6 | N | C5 | C4 | 102.8° | 44.4° |
| N | C6 | N1 | H2 | 9.4° | 0.0° |
| O | C8 | C7 | N1 | 101.0° | 90.3° |
| O | C8 | C7 | C9 | 176.8° | 179.7° |
| C8 | O | C11 | C10 | 0.2° | 0.5° |
| O | C8 | C9 | C10 | 0.5° | 0.3° |
| O | C8 | C7 | H3 | 138.5° | 149.7° |
| O | C8 | C7 | H4 | 19.6° | 29.7° |
| O | C8 | C9 | H5 | 179.6° | 179.8° |
| C8 | O | C11 | H7 | 179.8° | 179.8° |
| C11 | O | C8 | C7 | 177.1° | 179.8° |
| C11 | O | C8 | C9 | 0.4° | 0.5° |
| O | C11 | C10 | H7 | 180.0° | 179.8° |
| O | C11 | C10 | C9 | 0.0° | 0.3° |
| O | C11 | C10 | H6 | 180.0° | 179.8° |
| N1 | C7 | C8 | H3 | 120.5° | 120.0° |
| N1 | C7 | C8 | H4 | 120.5° | 120.0° |
| N1 | C7 | C8 | C9 | 75.8° | 90.0° |
| N1 | C7 | H3 | H4 | 118.3° | 120.0° |
| C7 | C8 | C9 | C10 | 176.5° | 180.0° |
| C8 | C7 | N1 | H2 | 81.3° | 0.0° |
| C8 | C7 | H3 | H4 | 118.3° | 120.0° |
| C7 | C8 | C9 | H5 | 3.5° | 0.1° |
| N | C5 | C | CL | 8.7° | 0.0° |
| N | C5 | C | C4 | 173.0° | 180.0° |
| N | C5 | C | C1 | 170.9° | 179.5° |
| N | C5 | C4 | C3 | 170.6° | 180.0° |
| N | C5 | C4 | H1 | 9.4° | 0.2° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 44.7° | 30.0° |
| C9 | C8 | C7 | H4 | 163.7° | 150.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| CL | C | C5 | C1 | 179.6° | 179.5° |
| CL | C | C5 | C4 | 178.3° | 180.0° |
| CL | C | C1 | C2 | 179.8° | 179.8° |
| CL | C | C1 | H11 | 0.2° | 0.3° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.7° | 180.0° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| C | C5 | C4 | C3 | 2.3° | 0.0° |
| C5 | C | C1 | C2 | 0.6° | 0.7° |
| C | C5 | C4 | H1 | 177.8° | 179.8° |
| C | C5 | N | H8 | 110.1° | 44.4° |
| C5 | C | C1 | H11 | 179.4° | 179.8° |
| C4 | C5 | C | C1 | 2.1° | 0.5° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.0° | 0.2° |
| C4 | C5 | N | H8 | 77.2° | 135.6° |
| C5 | C4 | C3 | H9 | 179.0° | 179.7° |
| C | C1 | C2 | H11 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 0.7° | 0.5° |
| C | C1 | C2 | H10 | 179.2° | 179.5° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | H10 | 179.4° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | H9 | 179.4° | 180.0° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C2 | C1 | H11 | 179.2° | 180.0° |
| H1 | C4 | C3 | H9 | 1.0° | 0.1° |
| H2 | N1 | C7 | H3 | 39.2° | 120.0° |
| H2 | N1 | C7 | H4 | 158.1° | 120.0° |
| H5 | C9 | C10 | H6 | 0.3° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.0° |
| H9 | C3 | C2 | H10 | 0.6° | 0.0° |
| H10 | C2 | C1 | H11 | 0.8° | 0.0° |
