QGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N2 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.77Å | |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | O | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| O | N | sing | 1.21Å | 1.42Å | Aromatic |
| S | C4 | sing | 1.81Å | 1.82Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C6 | doub | 1.30Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N2 | 117.0° | 120.3° |
| C | C1 | C2 | 121.6° | 120.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | N2 | C10 | 115.8° | 121.0° |
| N2 | C1 | C2 | 121.3° | 119.2° |
| N2 | C10 | N1 | 128.6° | 121.9° |
| N2 | C10 | H6 | 115.7° | 119.1° |
| C1 | C2 | C3 | 116.4° | 118.3° |
| C1 | C2 | H10 | 121.8° | 120.9° |
| C10 | N1 | C3 | 114.3° | 120.7° |
| N1 | C10 | H6 | 115.7° | 119.0° |
| C2 | C3 | N1 | 123.4° | 118.9° |
| C2 | C3 | S | 117.1° | 120.6° |
| C3 | C2 | H10 | 121.8° | 120.8° |
| N1 | C3 | S | 119.5° | 120.5° |
| C3 | S | C4 | 103.5° | 100.0° |
| C9 | C8 | O | 116.4° | 126.8° |
| C9 | C8 | C5 | 133.2° | 126.8° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| O | C8 | C5 | 110.4° | 106.5° |
| C8 | O | N | 107.9° | 111.6° |
| C8 | C5 | C4 | 126.9° | 128.1° |
| C8 | C5 | C6 | 104.3° | 103.9° |
| O | N | C6 | 105.4° | 111.6° |
| S | C4 | C5 | 116.9° | 109.5° |
| S | C4 | H1 | 107.6° | 109.4° |
| S | C4 | H2 | 107.6° | 109.5° |
| C4 | C5 | C6 | 128.8° | 128.0° |
| C5 | C4 | H1 | 107.6° | 109.4° |
| C5 | C4 | H2 | 107.6° | 109.5° |
| C5 | C6 | N | 111.9° | 106.4° |
| C5 | C6 | C7 | 128.5° | 126.7° |
| N | C6 | C7 | 119.6° | 126.9° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.4° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N2 | C2 | 176.7° | 179.9° |
| C | C1 | N2 | C10 | 176.6° | 179.9° |
| C | C1 | C2 | C3 | 172.6° | 180.0° |
| C | C1 | C2 | H10 | 7.4° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | N2 | C10 | N1 | 2.8° | 0.2° |
| N2 | C1 | C2 | C3 | 4.0° | 0.1° |
| C1 | N2 | C10 | H6 | 177.2° | 179.9° |
| N2 | C1 | C2 | H10 | 176.0° | 179.9° |
| N2 | C1 | C | H11 | 0.0° | 90.1° |
| N2 | C1 | C | H12 | 120.0° | 149.9° |
| N2 | C1 | C | H13 | 120.0° | 30.0° |
| C10 | N2 | C1 | C2 | 0.1° | 0.2° |
| N2 | C10 | N1 | H6 | 180.0° | 179.9° |
| N2 | C10 | N1 | C3 | 1.1° | 0.1° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 5.9° | 0.0° |
| C1 | C2 | C3 | S | 174.9° | 180.0° |
| C2 | C1 | C | H11 | 176.7° | 90.0° |
| C2 | C1 | C | H12 | 63.3° | 30.0° |
| C2 | C1 | C | H13 | 56.7° | 149.9° |
| C10 | N1 | C3 | C2 | 3.4° | 0.1° |
| C10 | N1 | C3 | S | 177.4° | 180.0° |
| C2 | C3 | N1 | S | 179.2° | 180.0° |
| C2 | C3 | S | C4 | 172.5° | 180.0° |
| N1 | C3 | S | C4 | 8.2° | 0.0° |
| C3 | N1 | C10 | H6 | 178.9° | 180.0° |
| N1 | C3 | C2 | H10 | 174.1° | 180.0° |
| C3 | S | C4 | C5 | 65.7° | 180.0° |
| C3 | S | C4 | H1 | 173.2° | 60.0° |
| C3 | S | C4 | H2 | 55.4° | 60.0° |
| S | C3 | C2 | H10 | 5.1° | 0.0° |
| C9 | C8 | O | C5 | 178.7° | 179.8° |
| C9 | C8 | O | N | 176.5° | 179.9° |
| C9 | C8 | C5 | C4 | 5.1° | 0.2° |
| C9 | C8 | C5 | C6 | 177.3° | 180.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H9 | 120.0° | 120.1° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| O | C8 | C5 | C4 | 176.5° | 180.0° |
| O | C8 | C5 | C6 | 1.1° | 0.3° |
| C8 | O | N | C6 | 2.4° | 0.0° |
| O | C8 | C9 | H7 | 0.0° | 0.1° |
| O | C8 | C9 | H8 | 120.0° | 120.0° |
| O | C8 | C9 | H9 | 120.0° | 120.0° |
| C5 | C8 | O | N | 2.2° | 0.2° |
| C8 | C5 | C4 | S | 117.9° | 90.3° |
| C8 | C5 | C4 | C6 | 177.0° | 179.7° |
| C8 | C5 | C6 | N | 0.5° | 0.2° |
| C8 | C5 | C6 | C7 | 179.9° | 179.7° |
| C8 | C5 | C4 | H1 | 121.0° | 29.6° |
| C8 | C5 | C4 | H2 | 3.2° | 149.7° |
| C5 | C8 | C9 | H7 | 178.3° | 179.8° |
| C5 | C8 | C9 | H8 | 61.7° | 60.3° |
| C5 | C8 | C9 | H9 | 58.3° | 59.8° |
| O | N | C6 | C5 | 1.8° | 0.1° |
| O | N | C6 | C7 | 178.7° | 179.8° |
| S | C4 | C5 | H1 | 121.1° | 119.9° |
| S | C4 | C5 | H2 | 121.1° | 120.0° |
| S | C4 | C5 | C6 | 65.1° | 90.0° |
| S | C4 | H1 | H2 | 116.7° | 120.0° |
| C4 | C5 | C6 | N | 178.1° | 180.0° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C5 | C4 | H1 | H2 | 116.6° | 120.0° |
| C5 | C6 | N | C7 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 56.0° | 150.1° |
| C6 | C5 | C4 | H2 | 173.9° | 30.0° |
| C5 | C6 | C7 | H3 | 179.4° | 90.1° |
| C5 | C6 | C7 | H4 | 59.4° | 150.0° |
| C5 | C6 | C7 | H5 | 60.6° | 30.0° |
| N | C6 | C7 | H3 | 0.0° | 89.9° |
| N | C6 | C7 | H4 | 120.0° | 30.0° |
| N | C6 | C7 | H5 | 120.0° | 150.1° |
| C6 | C7 | H3 | H4 | 120.0° | 119.9° |
| C6 | C7 | H3 | H5 | 120.0° | 120.1° |
| C6 | C7 | H4 | H5 | 120.0° | 120.1° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
