YHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C | C12 | sing | 1.41Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| N | O | sing | 1.21Å | 1.36Å | Aromatic |
| C12 | C4 | sing | 1.48Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.41Å | 1.34Å | Aromatic |
| N1 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | C13 | sing | 1.48Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.35Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.35Å | |
| N3 | N4 | sing | 1.28Å | 1.35Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C12 | 121.0° | 119.8° |
| C | C1 | C2 | 118.9° | 121.9° |
| C | C1 | H1 | 120.5° | 119.0° |
| C1 | C | H9 | 119.5° | 120.1° |
| C | C12 | N | 128.3° | 136.3° |
| C | C12 | C4 | 121.7° | 118.6° |
| C12 | C | H9 | 119.5° | 120.1° |
| C1 | C2 | C13 | 119.0° | 119.4° |
| C1 | C2 | C3 | 117.9° | 121.2° |
| C2 | C1 | H1 | 120.6° | 119.1° |
| C12 | N | O | 107.8° | 112.6° |
| N | C12 | C4 | 110.0° | 105.1° |
| N | O | C5 | 107.1° | 113.5° |
| C12 | C4 | C3 | 119.0° | 119.4° |
| C12 | C4 | C5 | 106.4° | 103.0° |
| N2 | N1 | C13 | 107.7° | 105.2° |
| N1 | N2 | N3 | 107.4° | 106.9° |
| N2 | N1 | H6 | 126.1° | 127.4° |
| N1 | C13 | C2 | 124.5° | 126.5° |
| N1 | C13 | N4 | 109.3° | 107.0° |
| C13 | N1 | H6 | 126.1° | 127.5° |
| C13 | C2 | C3 | 123.1° | 119.4° |
| C2 | C13 | N4 | 126.2° | 126.5° |
| C2 | C3 | C4 | 121.5° | 119.2° |
| C2 | C3 | H2 | 119.3° | 120.4° |
| O | C5 | C4 | 108.7° | 105.8° |
| O | C5 | C6 | 120.5° | 127.1° |
| N2 | N3 | N4 | 108.5° | 110.4° |
| C13 | N4 | N3 | 107.0° | 110.5° |
| C3 | C4 | C5 | 134.6° | 137.6° |
| C4 | C3 | H2 | 119.2° | 120.4° |
| C4 | C5 | C6 | 130.8° | 127.1° |
| C5 | C6 | C11 | 118.0° | 120.1° |
| C5 | C6 | C7 | 123.7° | 120.2° |
| C11 | C6 | C7 | 118.3° | 119.7° |
| C6 | C11 | C10 | 121.8° | 119.8° |
| C6 | C11 | H3 | 119.1° | 120.1° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | H4 | 119.9° | 120.1° |
| C11 | C10 | C9 | 119.2° | 120.1° |
| C10 | C11 | H3 | 119.1° | 120.0° |
| C11 | C10 | H8 | 120.4° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C8 | C7 | H4 | 119.9° | 120.1° |
| C7 | C8 | H5 | 119.6° | 119.9° |
| C10 | C9 | C8 | 119.8° | 120.4° |
| C10 | C9 | H7 | 120.1° | 119.8° |
| C9 | C10 | H8 | 120.4° | 119.9° |
| C9 | C8 | H5 | 119.6° | 120.0° |
| C8 | C9 | H7 | 120.1° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C12 | H9 | 180.0° | 179.5° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C12 | N | 180.0° | 179.5° |
| C1 | C | C12 | C4 | 0.1° | 0.5° |
| C | C1 | C2 | C13 | 178.7° | 179.7° |
| C | C1 | C2 | C3 | 0.6° | 0.4° |
| C12 | C | C1 | C2 | 0.4° | 0.6° |
| C | C12 | N | C4 | 179.9° | 180.0° |
| C | C12 | N | O | 179.7° | 180.0° |
| C | C12 | C4 | C3 | 0.4° | 0.2° |
| C | C12 | C4 | C5 | 179.8° | 180.0° |
| C12 | C | C1 | H1 | 179.6° | 179.8° |
| C1 | C2 | C13 | N1 | 0.5° | 0.3° |
| C1 | C2 | C13 | C3 | 178.0° | 179.9° |
| C1 | C2 | C13 | N4 | 177.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C | H9 | 179.6° | 179.9° |
| C12 | N | O | C5 | 0.5° | 0.0° |
| N | C12 | C4 | C3 | 179.6° | 179.8° |
| N | C12 | C4 | C5 | 0.2° | 0.0° |
| N | C12 | C | H9 | 0.0° | 0.0° |
| O | N | C12 | C4 | 0.2° | 0.0° |
| N | O | C5 | C4 | 0.7° | 0.0° |
| N | O | C5 | C6 | 179.2° | 180.0° |
| C12 | C4 | C3 | C2 | 0.2° | 0.0° |
| C12 | C4 | C5 | O | 0.6° | 0.0° |
| C12 | C4 | C3 | C5 | 179.2° | 179.6° |
| C12 | C4 | C5 | C6 | 179.3° | 180.0° |
| C12 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C12 | C | H9 | 179.9° | 180.0° |
| N2 | N1 | C13 | H6 | 180.0° | 179.9° |
| N2 | N1 | C13 | C2 | 178.0° | 180.0° |
| N2 | N1 | C13 | N4 | 0.9° | 0.3° |
| N1 | N2 | N3 | N4 | 0.3° | 0.0° |
| N1 | C13 | C2 | N4 | 176.6° | 179.7° |
| N1 | C13 | C2 | C3 | 177.5° | 179.7° |
| C13 | N1 | N2 | N3 | 0.4° | 0.2° |
| N1 | C13 | N4 | N3 | 1.0° | 0.3° |
| C13 | C2 | C3 | C4 | 178.3° | 180.0° |
| C2 | C13 | N4 | N3 | 178.1° | 180.0° |
| C13 | C2 | C1 | H1 | 1.3° | 0.1° |
| C13 | C2 | C3 | H2 | 1.7° | 0.0° |
| C2 | C13 | N1 | H6 | 2.0° | 0.1° |
| C3 | C2 | C13 | N4 | 0.9° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 179.6° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| O | C5 | C4 | C3 | 179.8° | 179.7° |
| O | C5 | C4 | C6 | 179.8° | 180.0° |
| O | C5 | C6 | C11 | 32.6° | 133.6° |
| O | C5 | C6 | C7 | 146.1° | 46.5° |
| N2 | N3 | N4 | C13 | 0.8° | 0.2° |
| N3 | N2 | N1 | H6 | 179.6° | 179.9° |
| N4 | C13 | N1 | H6 | 179.1° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C4 | C5 | C6 | C11 | 147.2° | 46.3° |
| C4 | C5 | C6 | C7 | 34.1° | 133.6° |
| C5 | C4 | C3 | H2 | 0.6° | 0.4° |
| C5 | C6 | C11 | C7 | 178.8° | 179.9° |
| C5 | C6 | C11 | C10 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C11 | H3 | 0.4° | 0.2° |
| C5 | C6 | C7 | H4 | 0.3° | 0.1° |
| C6 | C11 | C10 | H3 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C6 | C7 | H4 | 179.1° | 180.0° |
| C6 | C11 | C10 | H8 | 179.6° | 179.7° |
| C7 | C6 | C11 | C10 | 0.8° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C11 | H3 | 179.2° | 179.7° |
| C6 | C7 | C8 | H5 | 179.3° | 179.9° |
| C11 | C10 | C9 | H8 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H7 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | H7 | 179.7° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 179.6° | 179.7° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C9 | C8 | C7 | H4 | 179.3° | 180.0° |
| C8 | C9 | C10 | H8 | 179.8° | 179.7° |
| H1 | C1 | C | H9 | 0.4° | 0.3° |
| H3 | C11 | C10 | H8 | 0.4° | 0.0° |
| H4 | C7 | C8 | H5 | 0.7° | 0.0° |
| H5 | C8 | C9 | H7 | 0.3° | 0.1° |
| H7 | C9 | C10 | H8 | 0.2° | 0.3° |
