YW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C13 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C13 | 121.9° | 120.0° |
| N12 | C11 | C10 | 121.2° | 119.9° |
| C11 | N12 | H12 | 109.5° | 120.0° |
| C11 | N12 | H13 | 109.5° | 120.0° |
| C1 | C2 | N3 | 118.2° | 125.9° |
| C1 | C2 | C7 | 130.8° | 125.9° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.4° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C11 | C13 | C14 | 123.8° | 120.0° |
| C13 | C11 | C10 | 116.9° | 120.0° |
| C11 | C13 | H1 | 118.1° | 120.0° |
| C13 | C14 | C8 | 119.1° | 120.0° |
| C14 | C13 | H1 | 118.1° | 120.0° |
| C13 | C14 | H2 | 120.5° | 120.0° |
| C2 | N3 | N4 | 104.3° | 108.2° |
| N3 | C2 | C7 | 111.0° | 108.2° |
| N3 | N4 | C8 | 118.9° | 126.0° |
| N3 | N4 | C5 | 112.9° | 107.9° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C11 | C10 | H3 | 119.9° | 120.1° |
| C14 | C8 | C9 | 117.9° | 120.1° |
| C14 | C8 | N4 | 124.6° | 120.0° |
| C8 | C14 | H2 | 120.4° | 120.0° |
| C10 | C9 | C8 | 122.2° | 120.0° |
| C9 | C10 | H3 | 119.9° | 120.0° |
| C10 | C9 | H4 | 118.9° | 120.0° |
| C2 | C7 | C5 | 105.3° | 107.9° |
| C2 | C7 | H5 | 127.4° | 126.0° |
| C9 | C8 | N4 | 117.4° | 119.9° |
| C8 | C9 | H4 | 118.9° | 120.0° |
| C8 | N4 | C5 | 128.2° | 126.1° |
| N4 | C5 | C7 | 106.3° | 107.7° |
| N4 | C5 | C6 | 125.8° | 126.1° |
| C7 | C5 | C6 | 127.9° | 126.1° |
| C5 | C7 | H5 | 127.3° | 126.0° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | N12 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C13 | C10 | 178.9° | 180.0° |
| N12 | C11 | C13 | C14 | 179.6° | 180.0° |
| N12 | C11 | C10 | C9 | 179.9° | 180.0° |
| N12 | C11 | C13 | H1 | 0.3° | 0.3° |
| N12 | C11 | C10 | H3 | 0.1° | 0.0° |
| C11 | N12 | H12 | H13 | 120.0° | 179.9° |
| C1 | C2 | N3 | C7 | 178.8° | 180.0° |
| C1 | C2 | N3 | N4 | 179.5° | 179.7° |
| C1 | C2 | C7 | C5 | 179.4° | 180.0° |
| C1 | C2 | C7 | H5 | 0.6° | 0.3° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C11 | C13 | C14 | H1 | 180.0° | 179.7° |
| C11 | C13 | C14 | C8 | 0.2° | 0.1° |
| C13 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | C13 | C14 | H2 | 179.8° | 180.0° |
| C13 | C11 | C10 | H3 | 179.0° | 180.0° |
| C13 | C11 | N12 | H12 | 180.0° | 0.0° |
| C13 | C11 | N12 | H13 | 60.0° | 179.9° |
| C14 | C13 | C11 | C10 | 0.7° | 0.0° |
| C13 | C14 | C8 | H2 | 180.0° | 180.0° |
| C13 | C14 | C8 | C9 | 0.0° | 0.0° |
| C13 | C14 | C8 | N4 | 175.7° | 180.0° |
| C2 | N3 | N4 | C8 | 179.9° | 180.0° |
| C2 | N3 | N4 | C5 | 2.1° | 0.4° |
| N3 | C2 | C7 | C5 | 0.8° | 0.0° |
| N3 | C2 | C7 | H5 | 179.2° | 179.7° |
| N3 | C2 | C1 | H9 | 0.0° | 90.0° |
| N3 | C2 | C1 | H10 | 120.0° | 30.0° |
| N3 | C2 | C1 | H11 | 120.0° | 150.0° |
| N3 | N4 | C8 | C14 | 50.4° | 42.5° |
| N4 | N3 | C2 | C7 | 1.7° | 0.3° |
| N3 | N4 | C8 | C9 | 125.2° | 137.5° |
| N3 | N4 | C8 | C5 | 177.5° | 179.6° |
| N3 | N4 | C5 | C7 | 1.6° | 0.4° |
| N3 | N4 | C5 | C6 | 180.0° | 179.6° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C11 | C13 | H1 | 179.3° | 179.7° |
| C11 | C10 | C9 | H4 | 179.2° | 179.9° |
| C10 | C11 | N12 | H12 | 1.2° | 180.0° |
| C10 | C11 | N12 | H13 | 118.8° | 0.1° |
| C14 | C8 | C9 | C10 | 0.3° | 0.0° |
| C14 | C8 | C9 | N4 | 175.9° | 180.0° |
| C14 | C8 | N4 | C5 | 127.1° | 137.9° |
| C8 | C14 | C13 | H1 | 179.8° | 179.7° |
| C14 | C8 | C9 | H4 | 179.7° | 179.9° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | N4 | 175.7° | 180.0° |
| C2 | C7 | C5 | N4 | 0.5° | 0.2° |
| C2 | C7 | C5 | H5 | 180.0° | 179.8° |
| C2 | C7 | C5 | C6 | 178.8° | 179.7° |
| C7 | C2 | C1 | H9 | 178.5° | 90.0° |
| C7 | C2 | C1 | H10 | 61.5° | 150.0° |
| C7 | C2 | C1 | H11 | 58.5° | 30.0° |
| C9 | C8 | N4 | C5 | 57.3° | 42.1° |
| C9 | C8 | C14 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 179.2° | 180.0° |
| C8 | N4 | C5 | C7 | 179.2° | 180.0° |
| C8 | N4 | C5 | C6 | 2.3° | 0.0° |
| N4 | C8 | C14 | H2 | 4.4° | 0.0° |
| N4 | C8 | C9 | H4 | 4.3° | 0.1° |
| N4 | C5 | C7 | C6 | 178.4° | 180.0° |
| N4 | C5 | C7 | H5 | 179.6° | 180.0° |
| N4 | C5 | C6 | H6 | 90.9° | 84.8° |
| N4 | C5 | C6 | H7 | 149.1° | 35.2° |
| N4 | C5 | C6 | H8 | 29.1° | 155.1° |
| C7 | C5 | C6 | H6 | 91.0° | 95.2° |
| C7 | C5 | C6 | H7 | 29.0° | 144.8° |
| C7 | C5 | C6 | H8 | 149.0° | 24.9° |
| C6 | C5 | C7 | H5 | 1.2° | 0.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| H1 | C13 | C14 | H2 | 0.3° | 0.3° |
| H3 | C10 | C9 | H4 | 0.8° | 0.1° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
