YCY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.46Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.67Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | C5 | sing | 1.76Å | 1.79Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C5 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C2 | O1 | sing | 1.36Å | 1.44Å | |
| C2 | C13 | doub | 1.39Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | C6 | 122.6° | 120.0° |
| C8 | C7 | H7 | 118.7° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | C10 | 118.0° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 121.0° | 119.9° |
| C7 | C6 | N1 | 121.0° | 120.1° |
| C7 | C6 | C11 | 116.2° | 119.9° |
| C6 | C7 | H7 | 118.7° | 120.1° |
| C9 | C10 | C11 | 121.1° | 120.1° |
| C9 | C10 | H10 | 119.5° | 119.9° |
| C10 | C9 | H9 | 121.0° | 119.9° |
| N1 | C6 | C11 | 122.8° | 120.0° |
| C6 | N1 | S1 | 130.5° | 119.9° |
| C6 | N1 | H6 | 104.0° | 120.1° |
| C6 | C11 | C10 | 121.9° | 119.9° |
| C6 | C11 | H11 | 119.1° | 120.0° |
| N1 | S1 | O3 | 106.6° | 106.4° |
| N1 | S1 | C5 | 111.0° | 107.2° |
| N1 | S1 | O2 | 107.6° | 106.4° |
| S1 | N1 | H6 | 104.0° | 120.0° |
| C3 | C4 | C5 | 125.4° | 120.0° |
| C4 | C3 | C2 | 116.6° | 120.0° |
| C3 | C4 | H5 | 117.3° | 120.0° |
| C4 | C3 | H4 | 121.7° | 120.0° |
| C4 | C5 | S1 | 128.1° | 119.9° |
| C4 | C5 | C12 | 113.2° | 120.1° |
| C5 | C4 | H5 | 117.3° | 120.0° |
| C3 | C2 | O1 | 120.6° | 120.1° |
| C3 | C2 | C13 | 123.3° | 119.9° |
| C2 | C3 | H4 | 121.7° | 120.0° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | H11 | 119.1° | 120.1° |
| O3 | S1 | C5 | 111.2° | 106.4° |
| O3 | S1 | O2 | 112.5° | 123.1° |
| C5 | S1 | O2 | 107.9° | 106.4° |
| S1 | C5 | C12 | 118.7° | 119.9° |
| C5 | C12 | C13 | 122.4° | 120.1° |
| C5 | C12 | H12 | 118.8° | 120.0° |
| C1 | O1 | C2 | 113.8° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C2 | C13 | 116.2° | 120.0° |
| C2 | C13 | C12 | 119.1° | 119.9° |
| C2 | C13 | H13 | 120.5° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C13 | C12 | H12 | 118.8° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C7 | C6 | N1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.2° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C7 | C6 | N1 | C11 | 179.9° | 179.8° |
| C7 | C6 | N1 | S1 | 142.8° | 45.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.3° |
| C7 | C6 | N1 | H6 | 94.5° | 134.6° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C11 | H11 | 179.9° | 179.8° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C6 | N1 | S1 | H6 | 122.7° | 179.7° |
| N1 | C6 | C11 | C10 | 180.0° | 180.0° |
| C6 | N1 | S1 | O3 | 157.6° | 176.4° |
| C6 | N1 | S1 | C5 | 81.1° | 62.8° |
| C6 | N1 | S1 | O2 | 36.7° | 50.7° |
| N1 | C6 | C7 | H7 | 0.1° | 0.0° |
| N1 | C6 | C11 | H11 | 0.0° | 0.0° |
| C11 | C6 | N1 | S1 | 37.3° | 134.7° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C6 | N1 | H6 | 85.4° | 45.6° |
| C11 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 180.0° |
| N1 | S1 | C5 | C4 | 51.4° | 95.6° |
| N1 | S1 | O3 | C5 | 121.1° | 114.1° |
| N1 | S1 | O3 | O2 | 117.8° | 123.0° |
| N1 | S1 | C5 | O2 | 117.7° | 113.6° |
| N1 | S1 | C5 | C12 | 128.8° | 84.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | S1 | 179.7° | 179.9° |
| C3 | C4 | C5 | C12 | 0.1° | 0.0° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C13 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | S1 | O3 | 67.1° | 150.8° |
| C4 | C5 | S1 | C12 | 179.8° | 179.9° |
| C4 | C5 | S1 | O2 | 169.1° | 17.9° |
| C4 | C5 | C12 | C13 | 0.1° | 0.0° |
| C4 | C5 | C12 | H12 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 179.9° |
| C3 | C2 | O1 | C1 | 69.2° | 0.1° |
| C3 | C2 | O1 | C13 | 179.7° | 180.0° |
| C3 | C2 | C13 | C12 | 0.1° | 0.0° |
| C2 | C3 | C4 | H5 | 179.9° | 179.7° |
| C3 | C2 | C13 | H13 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| O3 | S1 | C5 | O2 | 123.8° | 132.9° |
| O3 | S1 | C5 | C12 | 112.7° | 29.1° |
| O3 | S1 | N1 | H6 | 34.9° | 3.9° |
| S1 | C5 | C12 | C13 | 179.9° | 179.9° |
| C5 | S1 | N1 | H6 | 156.1° | 117.5° |
| S1 | C5 | C4 | H5 | 0.3° | 0.3° |
| S1 | C5 | C12 | H12 | 0.1° | 0.1° |
| O2 | S1 | C5 | C12 | 11.1° | 162.0° |
| O2 | S1 | N1 | H6 | 86.1° | 129.0° |
| C5 | C12 | C13 | C2 | 0.2° | 0.0° |
| C5 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C5 | C4 | H5 | 179.9° | 179.7° |
| C5 | C12 | C13 | H13 | 179.8° | 180.0° |
| C1 | O1 | C2 | C13 | 110.5° | 180.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C2 | C13 | C12 | 179.8° | 180.0° |
| O1 | C2 | C13 | H13 | 0.2° | 0.0° |
| C2 | O1 | C1 | H2 | 180.0° | 59.9° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.4° | 0.1° |
| C2 | C13 | C12 | H13 | 180.0° | 180.0° |
| C2 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C2 | C3 | H4 | 180.0° | 179.9° |
| H5 | C4 | C3 | H4 | 0.1° | 0.2° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
