YFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| C11 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| N | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.4° |
| O | C1 | C12 | 115.9° | 119.9° |
| O | C1 | C2 | 122.5° | 119.9° |
| C12 | C1 | C2 | 121.6° | 120.3° |
| C1 | C12 | C11 | 119.1° | 119.6° |
| C1 | C12 | H19 | 120.5° | 120.2° |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C1 | C2 | H6 | 120.0° | 119.7° |
| C12 | C11 | C4 | 119.0° | 120.0° |
| C12 | C11 | C6 | 133.9° | 134.0° |
| C11 | C12 | H19 | 120.5° | 120.2° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C3 | C2 | H6 | 120.0° | 119.7° |
| C2 | C3 | H7 | 120.8° | 120.0° |
| C9 | N1 | C8 | 111.2° | 111.0° |
| C9 | N1 | C10 | 109.8° | 111.0° |
| N1 | C9 | H13 | 109.5° | 109.5° |
| N1 | C9 | H14 | 109.5° | 109.5° |
| N1 | C9 | H15 | 109.5° | 109.5° |
| C4 | C11 | C6 | 107.1° | 106.1° |
| C11 | C4 | C3 | 121.9° | 119.5° |
| C11 | C4 | N | 107.5° | 107.1° |
| C11 | C6 | C7 | 125.9° | 126.5° |
| C11 | C6 | C5 | 106.2° | 107.0° |
| C3 | C4 | N | 130.6° | 133.4° |
| C4 | C3 | H7 | 120.8° | 120.0° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C7 | C6 | C5 | 127.9° | 126.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C7 | C8 | N1 | 113.4° | 109.5° |
| C8 | C7 | H9 | 108.5° | 109.4° |
| C8 | C7 | H10 | 108.5° | 109.4° |
| C7 | C8 | H11 | 108.5° | 109.5° |
| C7 | C8 | H12 | 108.5° | 109.4° |
| C4 | N | C5 | 109.0° | 109.9° |
| C4 | N | H1 | 125.5° | 125.0° |
| C6 | C5 | N | 110.2° | 109.9° |
| C6 | C5 | H8 | 124.9° | 125.0° |
| C8 | N1 | C10 | 110.6° | 111.0° |
| N1 | C8 | H11 | 108.5° | 109.5° |
| N1 | C8 | H12 | 108.5° | 109.4° |
| N1 | C10 | H16 | 109.5° | 109.5° |
| N1 | C10 | H17 | 109.5° | 109.4° |
| N1 | C10 | H18 | 109.4° | 109.4° |
| C5 | N | H1 | 125.5° | 125.1° |
| N | C5 | H8 | 124.9° | 125.1° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H15 | 109.4° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C12 | 177.1° | 180.0° |
| C | O | C1 | C2 | 0.6° | 0.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 119.9° |
| O | C1 | C12 | C2 | 177.7° | 180.0° |
| O | C1 | C12 | C11 | 176.6° | 180.0° |
| O | C1 | C2 | C3 | 176.5° | 180.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H6 | 3.5° | 0.0° |
| O | C1 | C12 | H19 | 3.4° | 0.0° |
| C1 | C12 | C11 | H19 | 180.0° | 180.0° |
| C12 | C1 | C2 | C3 | 1.1° | 0.1° |
| C1 | C12 | C11 | C4 | 0.1° | 0.0° |
| C1 | C12 | C11 | C6 | 177.9° | 179.7° |
| C12 | C1 | C2 | H6 | 178.9° | 179.9° |
| C2 | C1 | C12 | C11 | 1.1° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H7 | 179.8° | 180.0° |
| C2 | C1 | C12 | H19 | 178.9° | 180.0° |
| C12 | C11 | C4 | C6 | 178.4° | 179.8° |
| C12 | C11 | C4 | C3 | 1.3° | 0.0° |
| C12 | C11 | C6 | C7 | 4.8° | 0.2° |
| C12 | C11 | C4 | N | 177.3° | 180.0° |
| C12 | C11 | C6 | C5 | 176.7° | 179.9° |
| C2 | C3 | C4 | C11 | 1.4° | 0.1° |
| C2 | C3 | C4 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | N | 176.9° | 180.0° |
| C9 | N1 | C8 | C7 | 20.7° | 170.0° |
| C9 | N1 | C8 | C10 | 122.4° | 124.0° |
| C9 | N1 | C8 | H11 | 99.8° | 70.0° |
| C9 | N1 | C8 | H12 | 141.4° | 50.0° |
| N1 | C9 | H13 | H14 | 120.0° | 120.0° |
| N1 | C9 | H13 | H15 | 120.0° | 120.1° |
| N1 | C9 | H14 | H15 | 120.0° | 120.0° |
| C9 | N1 | C10 | H16 | 180.0° | 176.0° |
| C9 | N1 | C10 | H17 | 60.0° | 56.0° |
| C9 | N1 | C10 | H18 | 60.0° | 63.9° |
| C11 | C4 | C3 | N | 178.3° | 180.0° |
| C4 | C11 | C6 | C7 | 177.1° | 180.0° |
| C4 | C11 | C6 | C5 | 1.3° | 0.3° |
| C11 | C4 | N | C5 | 0.4° | 0.0° |
| C11 | C4 | N | H1 | 179.6° | 179.8° |
| C11 | C4 | C3 | H7 | 178.6° | 180.0° |
| C4 | C11 | C12 | H19 | 179.9° | 180.0° |
| C6 | C11 | C4 | C3 | 179.7° | 179.8° |
| C11 | C6 | C7 | C5 | 178.1° | 179.6° |
| C11 | C6 | C7 | C8 | 143.7° | 84.6° |
| C6 | C11 | C4 | N | 1.1° | 0.2° |
| C11 | C6 | C5 | N | 1.1° | 0.3° |
| C11 | C6 | C5 | H8 | 178.9° | 179.7° |
| C11 | C6 | C7 | H9 | 95.8° | 155.4° |
| C11 | C6 | C7 | H10 | 23.1° | 35.4° |
| C6 | C11 | C12 | H19 | 2.0° | 0.3° |
| C3 | C4 | N | C5 | 178.9° | 180.0° |
| C3 | C4 | N | H1 | 1.1° | 0.2° |
| C4 | C3 | C2 | H6 | 179.8° | 179.9° |
| C6 | C7 | C8 | H9 | 120.6° | 120.0° |
| C6 | C7 | C8 | H10 | 120.6° | 120.0° |
| C6 | C7 | C8 | N1 | 171.8° | 180.0° |
| C7 | C6 | C5 | N | 177.3° | 180.0° |
| C7 | C6 | C5 | H8 | 2.7° | 0.0° |
| C6 | C7 | H9 | H10 | 118.3° | 120.1° |
| C6 | C7 | C8 | H11 | 51.2° | 59.9° |
| C6 | C7 | C8 | H12 | 67.6° | 60.0° |
| C8 | C7 | C6 | C5 | 38.2° | 95.0° |
| C7 | C8 | N1 | H11 | 120.6° | 120.0° |
| C7 | C8 | N1 | H12 | 120.6° | 120.0° |
| C7 | C8 | N1 | C10 | 143.1° | 66.0° |
| C8 | C7 | H9 | H10 | 118.3° | 119.9° |
| C7 | C8 | H11 | H12 | 118.2° | 120.0° |
| C4 | N | C5 | C6 | 0.5° | 0.2° |
| C4 | N | C5 | H1 | 180.0° | 179.8° |
| N | C4 | C3 | H7 | 3.0° | 0.1° |
| C4 | N | C5 | H8 | 179.5° | 179.8° |
| C6 | C5 | N | H8 | 180.0° | 180.0° |
| C6 | C5 | N | H1 | 179.5° | 180.0° |
| C5 | C6 | C7 | H9 | 82.4° | 25.0° |
| C5 | C6 | C7 | H10 | 158.7° | 145.0° |
| N1 | C8 | C7 | H9 | 67.7° | 60.0° |
| N1 | C8 | C7 | H10 | 51.2° | 59.9° |
| N1 | C8 | H11 | H12 | 118.2° | 120.0° |
| C8 | N1 | C9 | H13 | 180.0° | 60.0° |
| C8 | N1 | C9 | H14 | 60.0° | 180.0° |
| C8 | N1 | C9 | H15 | 60.0° | 60.1° |
| C8 | N1 | C10 | H16 | 56.8° | 60.0° |
| C8 | N1 | C10 | H17 | 176.8° | 180.0° |
| C8 | N1 | C10 | H18 | 63.2° | 60.1° |
| C10 | N1 | C8 | H11 | 22.6° | 54.0° |
| C10 | N1 | C8 | H12 | 96.3° | 174.0° |
| C10 | N1 | C9 | H13 | 57.1° | 63.9° |
| C10 | N1 | C9 | H14 | 177.2° | 56.0° |
| C10 | N1 | C9 | H15 | 62.8° | 176.0° |
| N1 | C10 | H16 | H17 | 120.0° | 120.0° |
| N1 | C10 | H16 | H18 | 120.0° | 120.0° |
| N1 | C10 | H17 | H18 | 120.0° | 119.9° |
| H1 | N | C5 | H8 | 0.5° | 0.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H6 | C2 | C3 | H7 | 0.1° | 0.0° |
| H9 | C7 | C8 | H11 | 171.7° | 60.1° |
| H9 | C7 | C8 | H12 | 52.9° | 180.0° |
| H10 | C7 | C8 | H11 | 69.4° | 180.0° |
| H10 | C7 | C8 | H12 | 171.8° | 60.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | H17 | H18 | 120.0° | 120.1° |
