YXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.22Å | 1.21Å | |
| C8 | S1 | sing | 1.77Å | 1.72Å | |
| C8 | N1 | sing | 1.34Å | 1.38Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| S1 | C7 | sing | 1.78Å | 1.75Å | |
| N1 | C11 | sing | 1.32Å | 1.39Å | |
| O4 | C10 | doub | 1.21Å | 1.25Å | |
| C10 | O3 | sing | 1.34Å | 1.26Å | |
| C11 | C7 | sing | 1.47Å | 1.49Å | |
| C11 | O5 | doub | 1.22Å | 1.22Å | |
| C7 | C6 | doub | 1.36Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | S1 | 124.9° | 126.5° |
| O2 | C8 | N1 | 124.8° | 126.6° |
| S1 | C8 | N1 | 110.3° | 106.9° |
| C8 | S1 | C7 | 93.6° | 94.5° |
| C8 | N1 | C9 | 118.2° | 120.2° |
| C8 | N1 | C11 | 117.4° | 119.5° |
| N1 | C9 | C10 | 111.9° | 109.5° |
| C9 | N1 | C11 | 124.3° | 120.2° |
| N1 | C9 | H4 | 108.9° | 109.5° |
| N1 | C9 | H5 | 108.9° | 109.5° |
| C9 | C10 | O4 | 116.3° | 120.0° |
| C9 | C10 | O3 | 116.1° | 120.0° |
| C10 | C9 | H4 | 108.9° | 109.5° |
| C10 | C9 | H5 | 108.9° | 109.4° |
| S1 | C7 | C11 | 109.3° | 104.1° |
| S1 | C7 | C6 | 129.7° | 127.9° |
| N1 | C11 | C7 | 109.3° | 115.0° |
| N1 | C11 | O5 | 124.1° | 122.6° |
| O4 | C10 | O3 | 127.7° | 120.0° |
| C10 | O3 | H12 | 109.5° | 117.0° |
| C7 | C11 | O5 | 126.5° | 122.5° |
| C11 | C7 | C6 | 121.0° | 128.0° |
| C7 | C6 | C5 | 131.2° | 120.0° |
| C7 | C6 | H2 | 114.4° | 120.0° |
| C13 | C12 | C5 | 121.8° | 119.9° |
| C12 | C13 | C2 | 120.1° | 120.1° |
| C13 | C12 | H6 | 119.1° | 120.1° |
| C12 | C13 | H7 | 120.0° | 119.9° |
| C12 | C5 | C6 | 122.1° | 120.1° |
| C12 | C5 | C4 | 116.9° | 119.8° |
| C5 | C12 | H6 | 119.1° | 120.1° |
| C13 | C2 | O1 | 117.9° | 119.9° |
| C13 | C2 | C3 | 119.4° | 120.2° |
| C2 | C13 | H7 | 119.9° | 119.9° |
| C6 | C5 | C4 | 121.0° | 120.1° |
| C5 | C6 | H2 | 114.4° | 120.0° |
| C5 | C4 | C3 | 121.8° | 119.9° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| O1 | C2 | C3 | 122.6° | 119.9° |
| C2 | O1 | C1 | 118.7° | 117.0° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H8 | 120.0° | 119.9° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| C3 | C4 | H1 | 119.1° | 120.1° |
| C4 | C3 | H8 | 120.0° | 119.9° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | S1 | N1 | 180.0° | 179.7° |
| O2 | C8 | N1 | C9 | 0.7° | 0.3° |
| O2 | C8 | S1 | C7 | 179.2° | 179.9° |
| O2 | C8 | N1 | C11 | 178.3° | 180.0° |
| S1 | C8 | N1 | C9 | 179.3° | 180.0° |
| S1 | C8 | N1 | C11 | 1.8° | 0.3° |
| C8 | S1 | C7 | C11 | 0.2° | 0.3° |
| C8 | S1 | C7 | C6 | 178.8° | 179.7° |
| C8 | N1 | C9 | C11 | 178.9° | 179.7° |
| C8 | N1 | C9 | C10 | 89.2° | 90.0° |
| N1 | C8 | S1 | C7 | 0.8° | 0.3° |
| C8 | N1 | C11 | C7 | 1.9° | 0.0° |
| C8 | N1 | C11 | O5 | 177.6° | 179.8° |
| C8 | N1 | C9 | H4 | 31.2° | 30.0° |
| C8 | N1 | C9 | H5 | 150.5° | 150.0° |
| N1 | C9 | C10 | H4 | 120.4° | 120.0° |
| N1 | C9 | C10 | H5 | 120.4° | 120.0° |
| N1 | C9 | C10 | O4 | 166.7° | 0.0° |
| N1 | C9 | C10 | O3 | 13.1° | 180.0° |
| C9 | N1 | C11 | C7 | 179.2° | 179.7° |
| C9 | N1 | C11 | O5 | 1.3° | 0.1° |
| N1 | C9 | H4 | H5 | 118.9° | 120.0° |
| C10 | C9 | N1 | C11 | 89.7° | 89.7° |
| C9 | C10 | O4 | O3 | 179.8° | 180.0° |
| C10 | C9 | H4 | H5 | 118.9° | 120.0° |
| C9 | C10 | O3 | H12 | 179.8° | 180.0° |
| S1 | C7 | C11 | N1 | 1.2° | 0.3° |
| S1 | C7 | C11 | C6 | 178.7° | 179.9° |
| S1 | C7 | C11 | O5 | 178.3° | 180.0° |
| S1 | C7 | C6 | C5 | 17.5° | 7.5° |
| S1 | C7 | C6 | H2 | 162.5° | 172.5° |
| N1 | C11 | C7 | O5 | 179.5° | 179.8° |
| N1 | C11 | C7 | C6 | 179.9° | 179.8° |
| C11 | N1 | C9 | H4 | 149.9° | 150.3° |
| C11 | N1 | C9 | H5 | 30.6° | 30.3° |
| O4 | C10 | C9 | H4 | 72.9° | 120.0° |
| O4 | C10 | C9 | H5 | 46.3° | 120.0° |
| O4 | C10 | O3 | H12 | 0.0° | 0.0° |
| O3 | C10 | C9 | H4 | 107.3° | 60.0° |
| O3 | C10 | C9 | H5 | 133.5° | 60.0° |
| C11 | C7 | C6 | C5 | 164.1° | 172.5° |
| C11 | C7 | C6 | H2 | 15.9° | 7.4° |
| O5 | C11 | C7 | C6 | 0.4° | 0.0° |
| C7 | C6 | C5 | C12 | 0.4° | 158.5° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.0° | 21.4° |
| C13 | C12 | C5 | H6 | 180.0° | 179.9° |
| C12 | C13 | C2 | H7 | 180.0° | 180.0° |
| C13 | C12 | C5 | C6 | 179.6° | 180.0° |
| C13 | C12 | C5 | C4 | 0.2° | 0.1° |
| C12 | C13 | C2 | O1 | 179.8° | 180.0° |
| C12 | C13 | C2 | C3 | 0.5° | 0.0° |
| C5 | C12 | C13 | C2 | 0.1° | 0.0° |
| C12 | C5 | C6 | C4 | 179.4° | 179.9° |
| C12 | C5 | C4 | C3 | 0.1° | 0.1° |
| C12 | C5 | C4 | H1 | 179.9° | 179.8° |
| C12 | C5 | C6 | H2 | 179.6° | 21.6° |
| C5 | C12 | C13 | H7 | 179.9° | 179.9° |
| C13 | C2 | O1 | C3 | 179.2° | 180.0° |
| C13 | C2 | O1 | C1 | 160.0° | 180.0° |
| C13 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C13 | C12 | H6 | 179.8° | 179.9° |
| C13 | C2 | C3 | H8 | 179.4° | 179.8° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 0.5° | 0.3° |
| C6 | C5 | C12 | H6 | 0.5° | 0.1° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 1.0° | 158.5° |
| C4 | C5 | C12 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H8 | 179.7° | 179.8° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C13 | H7 | 0.2° | 0.1° |
| O1 | C2 | C3 | H8 | 0.2° | 0.2° |
| C2 | O1 | C1 | H9 | 180.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | O1 | C1 | 20.7° | 0.0° |
| C2 | C3 | C4 | H8 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 179.7° | 179.8° |
| C3 | C2 | C13 | H7 | 179.5° | 179.9° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| H1 | C4 | C3 | H8 | 0.3° | 0.0° |
| H6 | C12 | C13 | H7 | 0.2° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
