QYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.48Å | Aromatic |
| C1 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.52Å | |
| C7 | C6 | sing | 1.48Å | 1.45Å | |
| C7 | N9 | sing | 1.32Å | 1.43Å | |
| C7 | O10 | doub | 1.22Å | 1.23Å | |
| C11 | S8 | sing | 1.79Å | 1.72Å | |
| C11 | N9 | sing | 1.35Å | 1.42Å | |
| C11 | O12 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | doub | 1.42Å | 1.49Å | Aromatic |
| C13 | N18 | sing | 1.34Å | 1.41Å | Aromatic |
| C13 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.40Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.30Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.50Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| N18 | C17 | doub | 1.31Å | 1.29Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.35Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | S8 | sing | 1.79Å | 1.77Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 119.0° | 120.1° |
| C2 | C1 | H1 | 124.8° | 119.9° |
| C1 | C2 | C3 | 121.2° | 120.8° |
| C1 | C2 | H2 | 122.8° | 119.6° |
| C14 | C1 | H1 | 116.2° | 120.0° |
| C1 | C14 | C13 | 120.7° | 119.7° |
| C1 | C14 | N15 | 121.2° | 120.8° |
| C3 | C2 | H2 | 116.1° | 119.6° |
| C2 | C3 | C4 | 118.4° | 120.4° |
| C2 | C3 | C5 | 123.9° | 119.8° |
| C4 | C3 | C5 | 117.7° | 119.8° |
| C3 | C4 | C13 | 120.2° | 119.5° |
| C3 | C4 | H4 | 124.9° | 120.3° |
| C3 | C5 | C6 | 127.5° | 120.0° |
| C3 | C5 | H5 | 123.1° | 120.0° |
| C6 | C7 | N9 | 113.2° | 116.5° |
| C6 | C7 | O10 | 123.9° | 121.7° |
| C7 | C6 | C5 | 123.4° | 129.6° |
| C7 | C6 | S8 | 109.1° | 100.8° |
| N9 | C7 | O10 | 122.9° | 121.7° |
| C7 | N9 | C11 | 112.2° | 121.5° |
| C7 | N9 | HN9 | 124.2° | 119.2° |
| S8 | C11 | N9 | 112.5° | 103.2° |
| S8 | C11 | O12 | 123.3° | 128.4° |
| C11 | S8 | C6 | 93.1° | 97.9° |
| N9 | C11 | O12 | 124.2° | 128.4° |
| C11 | N9 | HN9 | 123.6° | 119.2° |
| C14 | C13 | N18 | 118.5° | 119.6° |
| C14 | C13 | C4 | 120.5° | 119.5° |
| C13 | C14 | N15 | 118.0° | 119.5° |
| N18 | C13 | C4 | 121.0° | 120.9° |
| C13 | N18 | C17 | 121.2° | 119.7° |
| C13 | C4 | H4 | 114.9° | 120.2° |
| C14 | N15 | C16 | 121.1° | 119.8° |
| N15 | C16 | C17 | 120.8° | 120.8° |
| N15 | C16 | H16 | 112.6° | 119.6° |
| C17 | C16 | H16 | 126.6° | 119.6° |
| C16 | C17 | N18 | 120.4° | 120.7° |
| C16 | C17 | H17 | 127.0° | 119.7° |
| N18 | C17 | H17 | 112.6° | 119.7° |
| C6 | C5 | H5 | 109.4° | 120.0° |
| C5 | C6 | S8 | 127.5° | 129.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.2° |
| C1 | C2 | C3 | C5 | 178.4° | 180.0° |
| C2 | C1 | C14 | C13 | 1.0° | 0.1° |
| C2 | C1 | C14 | N15 | 178.7° | 180.0° |
| C14 | C1 | C2 | C3 | 0.3° | 0.0° |
| C14 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C14 | C13 | N15 | 179.7° | 179.9° |
| C1 | C14 | C13 | N18 | 179.8° | 179.9° |
| C1 | C14 | C13 | C4 | 0.7° | 0.3° |
| C1 | C14 | N15 | C16 | 179.5° | 179.9° |
| H1 | C1 | C2 | C3 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.1° |
| H1 | C1 | C14 | C13 | 179.0° | 180.0° |
| H1 | C1 | C14 | N15 | 1.3° | 0.1° |
| C2 | C3 | C4 | C5 | 179.1° | 179.8° |
| C2 | C3 | C4 | C13 | 0.8° | 0.5° |
| C2 | C3 | C4 | H4 | 179.1° | 179.7° |
| C2 | C3 | C5 | C6 | 2.5° | 162.3° |
| C2 | C3 | C5 | H5 | 177.5° | 17.7° |
| H2 | C2 | C3 | C4 | 179.4° | 179.8° |
| H2 | C2 | C3 | C5 | 1.6° | 0.0° |
| C3 | C4 | C13 | C14 | 0.2° | 0.5° |
| C3 | C4 | C13 | N18 | 178.8° | 179.7° |
| C3 | C4 | C13 | H4 | 180.0° | 179.8° |
| C4 | C3 | C5 | C6 | 178.4° | 17.9° |
| C4 | C3 | C5 | H5 | 1.5° | 162.1° |
| C3 | C5 | C6 | C7 | 164.3° | 172.4° |
| C5 | C3 | C4 | C13 | 178.2° | 179.7° |
| C5 | C3 | C4 | H4 | 1.8° | 0.1° |
| C3 | C5 | C6 | H5 | 180.0° | 180.0° |
| C3 | C5 | C6 | S8 | 16.0° | 7.3° |
| C6 | C7 | N9 | O10 | 179.9° | 180.0° |
| C7 | C6 | S8 | C11 | 0.1° | 0.3° |
| C6 | C7 | N9 | C11 | 0.0° | 0.1° |
| C7 | C6 | C5 | S8 | 179.8° | 179.7° |
| C7 | C6 | C5 | H5 | 15.7° | 7.5° |
| C6 | C7 | N9 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C11 | S8 | 0.0° | 0.2° |
| C7 | N9 | C11 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C11 | O12 | 179.9° | 180.0° |
| N9 | C7 | C6 | C5 | 179.7° | 180.0° |
| N9 | C7 | C6 | S8 | 0.1° | 0.3° |
| O10 | C7 | N9 | C11 | 180.0° | 180.0° |
| O10 | C7 | C6 | C5 | 0.2° | 0.0° |
| O10 | C7 | C6 | S8 | 180.0° | 179.8° |
| O10 | C7 | N9 | HN9 | 0.0° | 0.0° |
| S8 | C11 | N9 | O12 | 179.9° | 179.8° |
| C11 | S8 | C6 | C5 | 179.7° | 179.9° |
| S8 | C11 | N9 | HN9 | 180.0° | 179.8° |
| N9 | C11 | S8 | C6 | 0.1° | 0.3° |
| O12 | C11 | S8 | C6 | 179.8° | 179.9° |
| O12 | C11 | N9 | HN9 | 0.1° | 0.0° |
| C14 | C13 | N18 | C4 | 179.0° | 179.7° |
| C13 | C14 | N15 | C16 | 0.1° | 0.0° |
| C14 | C13 | N18 | C17 | 0.1° | 0.0° |
| C14 | C13 | C4 | H4 | 179.8° | 179.7° |
| N18 | C13 | C14 | N15 | 0.1° | 0.0° |
| C13 | N18 | C17 | C16 | 0.0° | 0.0° |
| N18 | C13 | C4 | H4 | 1.2° | 0.0° |
| C13 | N18 | C17 | H17 | 180.0° | 179.9° |
| C4 | C13 | C14 | N15 | 178.9° | 179.7° |
| C4 | C13 | N18 | C17 | 178.9° | 179.7° |
| C14 | N15 | C16 | C17 | 0.3° | 0.0° |
| C14 | N15 | C16 | H16 | 179.7° | 180.0° |
| N15 | C16 | C17 | H16 | 180.0° | 180.0° |
| N15 | C16 | C17 | N18 | 0.2° | 0.0° |
| N15 | C16 | C17 | H17 | 179.8° | 179.9° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| H16 | C16 | C17 | N18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H5 | C5 | C6 | S8 | 164.0° | 172.8° |
