PYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C1 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C12 | sing | 1.50Å | 1.43Å | |
| C3 | C5 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | N8 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.54Å | 1.57Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | N8 | sing | 1.45Å | 1.41Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O10 | doub | 1.21Å | 1.28Å | |
| C9 | C11 | sing | 1.51Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.42Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 120.3° | 119.4° |
| C2 | C1 | H11 | 119.0° | 120.3° |
| C1 | C2 | C3 | 116.7° | 119.0° |
| C1 | C2 | C12 | 126.8° | 124.1° |
| C14 | C1 | H11 | 120.6° | 120.3° |
| C1 | C14 | C13 | 121.7° | 121.0° |
| C1 | C14 | H141 | 119.5° | 119.5° |
| C3 | C2 | C12 | 116.5° | 116.8° |
| C2 | C3 | C5 | 123.6° | 121.8° |
| C2 | C3 | N8 | 124.4° | 125.2° |
| C2 | C12 | C11 | 118.5° | 111.2° |
| C2 | C12 | H121 | 109.0° | 109.2° |
| C2 | C12 | H122 | 108.9° | 109.1° |
| C5 | C3 | N8 | 111.9° | 113.0° |
| C3 | C5 | C6 | 108.3° | 107.6° |
| C3 | C5 | C13 | 119.9° | 118.8° |
| C3 | N8 | C7 | 111.2° | 109.1° |
| C3 | N8 | C9 | 119.9° | 119.3° |
| C6 | C5 | C13 | 131.8° | 133.6° |
| C5 | C6 | C7 | 101.2° | 104.8° |
| C5 | C6 | H61 | 115.4° | 110.4° |
| C5 | C6 | H62 | 115.4° | 110.4° |
| C5 | C13 | C14 | 117.8° | 119.8° |
| C5 | C13 | H131 | 120.5° | 120.1° |
| C7 | C6 | H61 | 115.3° | 110.4° |
| C7 | C6 | H62 | 115.3° | 110.4° |
| C6 | C7 | N8 | 107.3° | 105.4° |
| C6 | C7 | H71 | 113.0° | 110.3° |
| C6 | C7 | H72 | 113.0° | 110.3° |
| H61 | C6 | H62 | 95.1° | 110.4° |
| N8 | C7 | H71 | 113.0° | 110.5° |
| N8 | C7 | H72 | 113.0° | 110.1° |
| C7 | N8 | C9 | 129.0° | 131.7° |
| H71 | C7 | H72 | 97.4° | 110.2° |
| N8 | C9 | O10 | 119.9° | 121.0° |
| N8 | C9 | C11 | 119.9° | 118.3° |
| O10 | C9 | C11 | 120.2° | 120.8° |
| C9 | C11 | C12 | 120.9° | 112.8° |
| C9 | C11 | H111 | 108.1° | 108.8° |
| C9 | C11 | H112 | 108.1° | 108.8° |
| C12 | C11 | H111 | 108.2° | 108.8° |
| C12 | C11 | H112 | 108.2° | 108.8° |
| C11 | C12 | H121 | 108.9° | 109.2° |
| C11 | C12 | H122 | 108.9° | 109.1° |
| H111 | C11 | H112 | 101.8° | 108.7° |
| H121 | C12 | H122 | 101.2° | 109.0° |
| C14 | C13 | H131 | 121.7° | 120.1° |
| C13 | C14 | H141 | 118.8° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C12 | 179.9° | 180.0° |
| C1 | C2 | C3 | C5 | 0.2° | 3.8° |
| C1 | C2 | C3 | N8 | 179.8° | 177.7° |
| C1 | C2 | C12 | C11 | 180.0° | 151.6° |
| C1 | C2 | C12 | H121 | 54.8° | 31.1° |
| C1 | C2 | C12 | H122 | 54.8° | 88.0° |
| C2 | C1 | C14 | C13 | 0.0° | 0.5° |
| C2 | C1 | C14 | H141 | 180.0° | 179.4° |
| C14 | C1 | C2 | C3 | 0.1° | 1.8° |
| C14 | C1 | C2 | C12 | 180.0° | 178.2° |
| C1 | C14 | C13 | C5 | 0.1° | 0.9° |
| C1 | C14 | C13 | H141 | 180.0° | 179.9° |
| C1 | C14 | C13 | H131 | 179.9° | 179.1° |
| H11 | C1 | C2 | C3 | 179.9° | 178.2° |
| H11 | C1 | C2 | C12 | 0.0° | 1.7° |
| H11 | C1 | C14 | C13 | 180.0° | 179.5° |
| H11 | C1 | C14 | H141 | 0.0° | 0.6° |
| C2 | C3 | C5 | N8 | 179.7° | 178.7° |
| C2 | C3 | C5 | C6 | 179.9° | 176.3° |
| C2 | C3 | C5 | C13 | 0.1° | 3.3° |
| C2 | C3 | N8 | C7 | 179.7° | 174.9° |
| C2 | C3 | N8 | C9 | 0.2° | 6.3° |
| C3 | C2 | C12 | C11 | 0.1° | 28.4° |
| C3 | C2 | C12 | H121 | 125.1° | 148.9° |
| C3 | C2 | C12 | H122 | 125.3° | 92.0° |
| C12 | C2 | C3 | C5 | 179.9° | 176.3° |
| C12 | C2 | C3 | N8 | 0.3° | 2.2° |
| C2 | C12 | C11 | C9 | 0.1° | 46.0° |
| C2 | C12 | C11 | H121 | 125.2° | 120.5° |
| C2 | C12 | C11 | H122 | 125.2° | 120.4° |
| C2 | C12 | C11 | H111 | 125.3° | 74.8° |
| C2 | C12 | C11 | H112 | 125.1° | 166.8° |
| C2 | C12 | H121 | H122 | 114.7° | 119.1° |
| C3 | C5 | C6 | C13 | 180.0° | 179.6° |
| C3 | C5 | C6 | C7 | 0.3° | 0.1° |
| C3 | C5 | C6 | H61 | 125.5° | 119.0° |
| C3 | C5 | C6 | H62 | 125.0° | 118.7° |
| C5 | C3 | N8 | C7 | 0.0° | 3.7° |
| C5 | C3 | N8 | C9 | 179.9° | 175.1° |
| C3 | C5 | C13 | C14 | 0.0° | 1.0° |
| C3 | C5 | C13 | H131 | 180.0° | 179.0° |
| N8 | C3 | C5 | C6 | 0.2° | 2.3° |
| N8 | C3 | C5 | C13 | 179.8° | 178.0° |
| C3 | N8 | C7 | C6 | 0.1° | 3.3° |
| C3 | N8 | C7 | C9 | 179.9° | 178.6° |
| C3 | N8 | C7 | H71 | 125.1° | 122.5° |
| C3 | N8 | C7 | H72 | 125.4° | 115.6° |
| C3 | N8 | C9 | O10 | 179.8° | 166.0° |
| C3 | N8 | C9 | C11 | 0.0° | 13.8° |
| C5 | C6 | C7 | H61 | 125.3° | 118.8° |
| C5 | C6 | C7 | H62 | 125.3° | 118.9° |
| C5 | C6 | H61 | H62 | 121.3° | 122.3° |
| C5 | C6 | C7 | N8 | 0.3° | 1.9° |
| C5 | C6 | C7 | H71 | 125.0° | 121.2° |
| C5 | C6 | C7 | H72 | 125.5° | 116.9° |
| C6 | C5 | C13 | C14 | 180.0° | 178.6° |
| C6 | C5 | C13 | H131 | 0.0° | 1.5° |
| C13 | C5 | C6 | C7 | 179.7° | 179.7° |
| C13 | C5 | C6 | H61 | 54.5° | 61.4° |
| C13 | C5 | C6 | H62 | 55.0° | 60.9° |
| C5 | C13 | C14 | H131 | 180.0° | 180.0° |
| C5 | C13 | C14 | H141 | 179.9° | 179.0° |
| C7 | C6 | H61 | H62 | 121.2° | 122.3° |
| C6 | C7 | N8 | H71 | 125.3° | 119.1° |
| C6 | C7 | N8 | H72 | 125.3° | 118.9° |
| C6 | C7 | H71 | H72 | 118.9° | 121.9° |
| C6 | C7 | N8 | C9 | 179.9° | 175.3° |
| H61 | C6 | C7 | N8 | 125.5° | 116.9° |
| H61 | C6 | C7 | H71 | 0.2° | 2.4° |
| H61 | C6 | C7 | H72 | 109.2° | 124.3° |
| H62 | C6 | C7 | N8 | 125.0° | 120.8° |
| H62 | C6 | C7 | H71 | 109.7° | 119.9° |
| H62 | C6 | C7 | H72 | 0.3° | 2.0° |
| N8 | C7 | H71 | H72 | 118.9° | 121.9° |
| C7 | N8 | C9 | O10 | 0.1° | 15.4° |
| C7 | N8 | C9 | C11 | 179.9° | 164.7° |
| H71 | C7 | N8 | C9 | 54.8° | 56.2° |
| H72 | C7 | N8 | C9 | 54.7° | 65.8° |
| N8 | C9 | O10 | C11 | 179.9° | 179.9° |
| N8 | C9 | C11 | C12 | 0.2° | 40.4° |
| N8 | C9 | C11 | H111 | 125.4° | 80.4° |
| N8 | C9 | C11 | H112 | 125.1° | 161.3° |
| O10 | C9 | C11 | C12 | 179.7° | 139.5° |
| O10 | C9 | C11 | H111 | 54.4° | 99.7° |
| O10 | C9 | C11 | H112 | 55.1° | 18.6° |
| C9 | C11 | C12 | H111 | 125.2° | 120.8° |
| C9 | C11 | C12 | H112 | 125.2° | 120.8° |
| C9 | C11 | H111 | H112 | 113.7° | 118.4° |
| C9 | C11 | C12 | H121 | 125.4° | 166.5° |
| C9 | C11 | C12 | H122 | 125.1° | 74.4° |
| C12 | C11 | H111 | H112 | 113.8° | 118.4° |
| C11 | C12 | H121 | H122 | 114.7° | 119.1° |
| H111 | C11 | C12 | H121 | 109.4° | 45.7° |
| H111 | C11 | C12 | H122 | 0.1° | 164.7° |
| H112 | C11 | C12 | H121 | 0.1° | 72.6° |
| H112 | C11 | C12 | H122 | 109.7° | 46.4° |
| H131 | C13 | C14 | H141 | 0.1° | 1.0° |
