Q2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| O1 | C | doub | 1.21Å | 1.26Å | |
| C10 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C | O | sing | 1.35Å | 1.26Å | |
| C | C1 | sing | 1.48Å | 1.51Å | |
| C14 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H5 | sing | 0.97Å | 1.00Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N | C9 | 108.9° | 109.9° |
| N | C10 | C11 | 109.9° | 110.0° |
| C10 | N | H5 | 125.5° | 125.0° |
| N | C10 | H6 | 125.0° | 125.0° |
| N | C9 | C8 | 130.8° | 133.3° |
| N | C9 | C12 | 107.6° | 107.1° |
| C9 | N | H5 | 125.6° | 125.1° |
| C9 | C8 | C7 | 118.5° | 120.3° |
| C8 | C9 | C12 | 121.6° | 119.6° |
| C9 | C8 | H4 | 120.8° | 119.8° |
| C8 | C7 | C6 | 121.7° | 120.7° |
| C8 | C7 | H3 | 119.1° | 119.7° |
| C7 | C8 | H4 | 120.8° | 119.9° |
| O1 | C | O | 124.4° | 120.0° |
| O1 | C | C1 | 118.3° | 120.0° |
| C10 | C11 | C12 | 106.9° | 107.0° |
| C11 | C10 | H6 | 125.0° | 125.1° |
| C10 | C11 | H7 | 126.5° | 126.5° |
| C9 | C12 | C11 | 106.7° | 106.0° |
| C9 | C12 | C13 | 118.5° | 120.0° |
| C7 | C6 | C13 | 118.5° | 120.1° |
| C7 | C6 | C5 | 121.2° | 119.9° |
| C6 | C7 | H3 | 119.2° | 119.6° |
| C11 | C12 | C13 | 134.8° | 134.0° |
| C12 | C11 | H7 | 126.6° | 126.5° |
| C12 | C13 | C6 | 121.1° | 119.4° |
| C12 | C13 | H8 | 119.4° | 120.3° |
| O | C | C1 | 117.3° | 120.0° |
| C | O | H10 | 109.5° | 117.0° |
| C | C1 | C14 | 120.2° | 120.1° |
| C | C1 | C2 | 120.6° | 120.1° |
| C1 | C14 | C5 | 121.4° | 119.8° |
| C14 | C1 | C2 | 119.1° | 119.8° |
| C1 | C14 | H9 | 119.3° | 120.1° |
| C14 | C5 | C6 | 120.7° | 120.1° |
| C14 | C5 | C4 | 118.3° | 119.9° |
| C5 | C14 | H9 | 119.3° | 120.2° |
| C13 | C6 | C5 | 120.2° | 119.9° |
| C6 | C13 | H8 | 119.4° | 120.3° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.8° | 120.2° |
| C5 | C4 | H2 | 119.6° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.3° |
| C3 | C2 | H | 119.9° | 119.9° |
| C2 | C3 | H1 | 119.9° | 119.9° |
| C4 | C3 | H1 | 119.8° | 119.9° |
| C3 | C4 | H2 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N | C9 | H5 | 180.0° | 179.7° |
| C10 | N | C9 | C8 | 179.5° | 180.0° |
| N | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | N | C9 | C12 | 0.1° | 0.0° |
| N | C10 | C11 | C12 | 0.0° | 0.0° |
| N | C10 | C11 | H7 | 180.0° | 180.0° |
| N | C9 | C8 | C12 | 179.6° | 180.0° |
| N | C9 | C8 | C7 | 179.3° | 179.9° |
| C9 | N | C10 | C11 | 0.1° | 0.0° |
| N | C9 | C12 | C11 | 0.0° | 0.0° |
| N | C9 | C12 | C13 | 179.5° | 180.0° |
| C9 | N | C10 | H6 | 179.9° | 180.0° |
| N | C9 | C8 | H4 | 0.7° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.1° |
| C8 | C9 | C12 | C11 | 179.6° | 180.0° |
| C8 | C9 | C12 | C13 | 0.2° | 0.0° |
| C8 | C9 | N | H5 | 0.5° | 0.3° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C7 | C8 | C9 | C12 | 0.3° | 0.1° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C13 | 0.9° | 0.0° |
| C8 | C7 | C6 | C5 | 176.1° | 180.0° |
| O1 | C | O | C1 | 179.6° | 180.0° |
| O1 | C | C1 | C14 | 86.7° | 0.3° |
| O1 | C | C1 | C2 | 94.9° | 180.0° |
| O1 | C | O | H10 | 0.0° | 0.0° |
| C10 | C11 | C12 | C9 | 0.0° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C11 | C10 | N | H5 | 179.9° | 179.7° |
| C9 | C12 | C11 | C13 | 179.3° | 180.0° |
| C9 | C12 | C13 | C6 | 0.5° | 0.0° |
| C12 | C9 | N | H5 | 179.9° | 179.7° |
| C9 | C12 | C11 | H7 | 180.0° | 180.0° |
| C9 | C12 | C13 | H8 | 179.5° | 180.0° |
| C12 | C9 | C8 | H4 | 179.7° | 180.0° |
| C7 | C6 | C13 | C12 | 1.0° | 0.0° |
| C7 | C6 | C5 | C14 | 94.7° | 0.1° |
| C7 | C6 | C13 | C5 | 177.0° | 180.0° |
| C7 | C6 | C5 | C4 | 87.0° | 180.0° |
| C7 | C6 | C13 | H8 | 179.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | C6 | 178.8° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C11 | C12 | C13 | H8 | 1.2° | 0.0° |
| C12 | C13 | C6 | H8 | 180.0° | 180.0° |
| C12 | C13 | C6 | C5 | 176.0° | 180.0° |
| C13 | C12 | C11 | H7 | 0.7° | 0.0° |
| O | C | C1 | C14 | 93.7° | 179.7° |
| O | C | C1 | C2 | 84.7° | 0.0° |
| C | C1 | C14 | C2 | 178.4° | 179.7° |
| C | C1 | C14 | C5 | 178.2° | 180.0° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C1 | C | O | H10 | 179.6° | 180.0° |
| C | C1 | C14 | H9 | 1.8° | 0.0° |
| C | C1 | C2 | H | 1.3° | 0.0° |
| C1 | C14 | C5 | H9 | 180.0° | 180.0° |
| C1 | C14 | C5 | C6 | 177.6° | 180.0° |
| C1 | C14 | C5 | C4 | 0.7° | 0.0° |
| C14 | C1 | C2 | C3 | 0.3° | 0.2° |
| C14 | C1 | C2 | H | 179.7° | 179.7° |
| C14 | C5 | C6 | C13 | 88.3° | 180.0° |
| C14 | C5 | C6 | C4 | 178.2° | 179.9° |
| C5 | C14 | C1 | C2 | 0.2° | 0.2° |
| C14 | C5 | C4 | C3 | 0.7° | 0.3° |
| C14 | C5 | C4 | H2 | 179.3° | 180.0° |
| C13 | C6 | C5 | C4 | 89.9° | 0.0° |
| C13 | C6 | C7 | H3 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 177.6° | 179.8° |
| C5 | C6 | C13 | H8 | 4.0° | 0.0° |
| C6 | C5 | C14 | H9 | 2.4° | 0.1° |
| C6 | C5 | C4 | H2 | 2.4° | 0.1° |
| C5 | C6 | C7 | H3 | 3.9° | 0.1° |
| C1 | C2 | C3 | H | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C14 | H9 | 179.8° | 179.7° |
| C1 | C2 | C3 | H1 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C14 | H9 | 179.3° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H | 179.7° | 180.0° |
| H5 | N | C10 | H6 | 0.1° | 0.3° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H | C2 | C3 | H1 | 0.3° | 0.1° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H3 | C7 | C8 | H4 | 0.2° | 0.1° |
