QQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S10 | O11 | sing | 1.52Å | 1.42Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O13 | S10 | doub | 1.42Å | 1.43Å | |
| C8 | S10 | sing | 1.76Å | 1.66Å | |
| S10 | O12 | doub | 1.42Å | 1.62Å | |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | N9 | sing | 1.38Å | 1.33Å | Aromatic |
| N9 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S10 | O11 | HO11 | 109.5° | 114.1° |
| O11 | S10 | O13 | 108.9° | 106.4° |
| O11 | S10 | C8 | 110.2° | 107.2° |
| O11 | S10 | O12 | 112.7° | 106.4° |
| O13 | S10 | C8 | 109.8° | 106.4° |
| O13 | S10 | O12 | 106.3° | 123.1° |
| C8 | S10 | O12 | 108.8° | 106.5° |
| S10 | C8 | N7 | 119.6° | 124.9° |
| S10 | C8 | N9 | 124.1° | 125.0° |
| N7 | C8 | N9 | 116.2° | 110.1° |
| C8 | N7 | C3 | 104.0° | 109.7° |
| C8 | N9 | C2 | 104.7° | 107.4° |
| C8 | N9 | C14 | 129.7° | 126.3° |
| N7 | C3 | C4 | 133.2° | 133.7° |
| N7 | C3 | C2 | 107.7° | 106.9° |
| C4 | C3 | C2 | 119.1° | 119.4° |
| C3 | C4 | C5 | 120.0° | 119.9° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 119.2° | 119.8° |
| C3 | C2 | N9 | 107.4° | 106.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.6° |
| C4 | C5 | H5 | 119.6° | 119.6° |
| C6 | C5 | H5 | 119.6° | 119.7° |
| C5 | C6 | C1 | 121.5° | 120.5° |
| C5 | C6 | H6 | 119.2° | 119.7° |
| C1 | C6 | H6 | 119.3° | 119.8° |
| C6 | C1 | C2 | 119.3° | 119.7° |
| C6 | C1 | H1 | 120.3° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C1 | C2 | N9 | 133.4° | 134.2° |
| C2 | N9 | C14 | 125.6° | 126.3° |
| N9 | C14 | C16 | 107.1° | 109.5° |
| N9 | C14 | C15 | 113.6° | 109.5° |
| N9 | C14 | H14 | 108.3° | 109.5° |
| C16 | C14 | C15 | 109.5° | 109.5° |
| C16 | C14 | H14 | 112.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.4° |
| C14 | C16 | H16A | 109.5° | 109.5° |
| C14 | C16 | H16B | 109.5° | 109.5° |
| C15 | C14 | H14 | 105.9° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.4° | 109.5° |
| C14 | C15 | H15B | 109.4° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | S10 | O13 | C8 | 120.8° | 114.1° |
| O11 | S10 | O13 | O12 | 121.7° | 122.9° |
| O11 | S10 | C8 | O12 | 124.0° | 113.6° |
| O11 | S10 | C8 | N7 | 121.3° | 95.9° |
| O11 | S10 | C8 | N9 | 58.0° | 83.8° |
| HO11 | O11 | S10 | O13 | 119.9° | 66.5° |
| HO11 | O11 | S10 | C8 | 119.6° | 180.0° |
| HO11 | O11 | S10 | O12 | 2.1° | 66.4° |
| O13 | S10 | C8 | O12 | 116.0° | 132.9° |
| O13 | S10 | C8 | N7 | 1.2° | 150.6° |
| O13 | S10 | C8 | N9 | 178.0° | 29.7° |
| S10 | C8 | N7 | N9 | 179.3° | 179.8° |
| S10 | C8 | N7 | C3 | 179.3° | 180.0° |
| S10 | C8 | N9 | C2 | 179.3° | 179.9° |
| S10 | C8 | N9 | C14 | 1.7° | 0.0° |
| O12 | S10 | C8 | N7 | 114.7° | 17.7° |
| O12 | S10 | C8 | N9 | 66.0° | 162.6° |
| C8 | N7 | C3 | C4 | 179.9° | 180.0° |
| C8 | N7 | C3 | C2 | 0.7° | 0.0° |
| N7 | C8 | N9 | C2 | 1.4° | 0.3° |
| N7 | C8 | N9 | C14 | 179.0° | 179.7° |
| N9 | C8 | N7 | C3 | 1.3° | 0.2° |
| C8 | N9 | C2 | C3 | 0.8° | 0.3° |
| C8 | N9 | C2 | C1 | 179.7° | 179.9° |
| C8 | N9 | C2 | C14 | 177.7° | 179.9° |
| C8 | N9 | C14 | C16 | 115.3° | 124.9° |
| C8 | N9 | C14 | C15 | 123.7° | 115.1° |
| C8 | N9 | C14 | H14 | 6.3° | 5.0° |
| N7 | C3 | C4 | C2 | 179.3° | 180.0° |
| N7 | C3 | C4 | C5 | 179.6° | 179.9° |
| N7 | C3 | C4 | H4 | 0.4° | 0.0° |
| N7 | C3 | C2 | C1 | 179.2° | 179.9° |
| N7 | C3 | C2 | N9 | 0.1° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | N9 | 179.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.1° |
| C3 | C2 | C1 | N9 | 178.8° | 179.8° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C3 | C2 | N9 | C14 | 178.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C5 | C6 | C1 | H1 | 179.7° | 180.0° |
| H5 | C5 | C6 | C1 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | N9 | 179.4° | 179.7° |
| H6 | C6 | C1 | C2 | 179.7° | 179.9° |
| H6 | C6 | C1 | H1 | 0.3° | 0.0° |
| C1 | C2 | N9 | C14 | 2.5° | 0.1° |
| H1 | C1 | C2 | N9 | 0.6° | 0.2° |
| C2 | N9 | C14 | C16 | 61.9° | 55.2° |
| C2 | N9 | C14 | C15 | 59.1° | 64.8° |
| C2 | N9 | C14 | H14 | 176.5° | 175.1° |
| N9 | C14 | C16 | C15 | 123.6° | 120.0° |
| N9 | C14 | C16 | H14 | 118.9° | 120.0° |
| N9 | C14 | C15 | H14 | 118.8° | 120.0° |
| N9 | C14 | C15 | H15 | 179.5° | 60.0° |
| N9 | C14 | C15 | H15A | 59.6° | 180.0° |
| N9 | C14 | C15 | H15B | 60.5° | 60.0° |
| N9 | C14 | C16 | H16 | 7.4° | 173.9° |
| N9 | C14 | C16 | H16A | 112.6° | 66.1° |
| N9 | C14 | C16 | H16B | 127.4° | 54.0° |
| C16 | C14 | C15 | H14 | 121.5° | 120.0° |
| C16 | C14 | C15 | H15 | 59.8° | 60.0° |
| C16 | C14 | C15 | H15A | 60.2° | 60.0° |
| C16 | C14 | C15 | H15B | 179.8° | 180.0° |
| C14 | C16 | H16 | H16A | 120.0° | 120.0° |
| C14 | C16 | H16 | H16B | 120.0° | 120.0° |
| C14 | C16 | H16A | H16B | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C14 | C16 | H16 | 131.0° | 66.1° |
| C15 | C14 | C16 | H16A | 11.0° | 53.9° |
| C15 | C14 | C16 | H16B | 109.0° | 174.0° |
| H14 | C14 | C15 | H15 | 61.7° | 180.0° |
| H14 | C14 | C15 | H15A | 178.3° | 60.0° |
| H14 | C14 | C15 | H15B | 58.3° | 60.0° |
| H14 | C14 | C16 | H16 | 111.5° | 54.0° |
| H14 | C14 | C16 | H16A | 128.5° | 173.9° |
| H14 | C14 | C16 | H16B | 8.4° | 66.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
