XCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| CL1 | C8 | sing | 1.74Å | 1.79Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| O3 | C4 | sing | 1.43Å | 1.41Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | N1 | sing | 1.42Å | 1.37Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.8° | 120.0° |
| C11 | C10 | C5 | 119.5° | 120.0° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.4° |
| C10 | C9 | C8 | 119.0° | 120.0° |
| C9 | C10 | C5 | 119.8° | 120.0° |
| C10 | C9 | H1 | 120.5° | 120.0° |
| C9 | C8 | CL1 | 118.7° | 119.9° |
| C9 | C8 | C7 | 121.4° | 120.1° |
| C8 | C9 | H1 | 120.5° | 120.0° |
| C10 | C5 | O3 | 118.0° | 120.1° |
| C10 | C5 | C6 | 121.8° | 119.9° |
| O1 | C1 | C2 | 123.8° | 120.0° |
| O1 | C1 | N1 | 122.4° | 120.0° |
| CL1 | C8 | C7 | 120.0° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C8 | C7 | H6 | 120.3° | 120.0° |
| O3 | C5 | C6 | 120.2° | 120.0° |
| C5 | O3 | C4 | 118.6° | 117.0° |
| C5 | C6 | C7 | 118.7° | 119.9° |
| C5 | C6 | H5 | 120.7° | 120.0° |
| C2 | C3 | C4 | 108.5° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C2 | C3 | H9 | 109.7° | 109.4° |
| C2 | C3 | H10 | 109.7° | 109.5° |
| C3 | C2 | H11 | 109.1° | 109.4° |
| C3 | C2 | H12 | 109.1° | 109.4° |
| C3 | C4 | O3 | 104.2° | 109.5° |
| C3 | C4 | H7 | 110.7° | 109.5° |
| C3 | C4 | H8 | 110.8° | 109.5° |
| C4 | C3 | H9 | 109.7° | 109.5° |
| C4 | C3 | H10 | 109.7° | 109.5° |
| C2 | C1 | N1 | 113.8° | 120.0° |
| C1 | C2 | H11 | 109.1° | 109.5° |
| C1 | C2 | H12 | 109.1° | 109.5° |
| C1 | N1 | O2 | 115.4° | 120.0° |
| C1 | N1 | H13 | 122.3° | 120.0° |
| O3 | C4 | H7 | 110.8° | 109.5° |
| O3 | C4 | H8 | 110.8° | 109.5° |
| C7 | C6 | H5 | 120.7° | 120.0° |
| C6 | C7 | H6 | 120.3° | 120.0° |
| O2 | N1 | H13 | 122.3° | 119.9° |
| N1 | O2 | H14 | 109.5° | 114.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C5 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 180.0° | 180.0° |
| C11 | C10 | C5 | O3 | 0.4° | 0.0° |
| C11 | C10 | C5 | C6 | 179.9° | 180.0° |
| C11 | C10 | C9 | H1 | 0.0° | 0.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 119.9° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C10 | C9 | C8 | CL1 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.3° |
| C9 | C10 | C5 | O3 | 179.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.0° |
| C9 | C10 | C11 | H2 | 90.3° | 90.0° |
| C9 | C10 | C11 | H3 | 149.7° | 150.0° |
| C9 | C10 | C11 | H4 | 29.7° | 30.1° |
| C8 | C9 | C10 | C5 | 0.6° | 0.0° |
| C9 | C8 | CL1 | C7 | 179.8° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.5° |
| C9 | C8 | C7 | H6 | 179.9° | 179.7° |
| C10 | C5 | O3 | C6 | 179.7° | 180.0° |
| C10 | C5 | O3 | C4 | 131.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C10 | C9 | H1 | 179.4° | 180.0° |
| C5 | C10 | C11 | H2 | 90.3° | 90.0° |
| C5 | C10 | C11 | H3 | 29.7° | 30.0° |
| C5 | C10 | C11 | H4 | 149.7° | 150.0° |
| C10 | C5 | C6 | H5 | 179.8° | 180.0° |
| O1 | C1 | C2 | C3 | 80.4° | 0.0° |
| O1 | C1 | C2 | N1 | 178.3° | 180.0° |
| O1 | C1 | N1 | O2 | 1.8° | 0.0° |
| O1 | C1 | C2 | H11 | 159.4° | 120.0° |
| O1 | C1 | C2 | H12 | 39.9° | 120.0° |
| O1 | C1 | N1 | H13 | 178.3° | 180.0° |
| CL1 | C8 | C7 | C6 | 179.9° | 179.8° |
| CL1 | C8 | C9 | H1 | 0.2° | 0.0° |
| CL1 | C8 | C7 | H6 | 0.1° | 0.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.4° |
| C8 | C7 | C6 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | H1 | 179.6° | 179.8° |
| C8 | C7 | C6 | H5 | 180.0° | 179.8° |
| C5 | O3 | C4 | C3 | 152.7° | 180.0° |
| O3 | C5 | C6 | C7 | 179.9° | 179.8° |
| O3 | C5 | C6 | H5 | 0.1° | 0.0° |
| C5 | O3 | C4 | H7 | 33.6° | 60.0° |
| C5 | O3 | C4 | H8 | 88.1° | 60.0° |
| C6 | C5 | O3 | C4 | 48.5° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C2 | C3 | C4 | H9 | 119.9° | 120.0° |
| C2 | C3 | C4 | H10 | 119.9° | 120.0° |
| C3 | C2 | C1 | H11 | 120.2° | 120.0° |
| C3 | C2 | C1 | H12 | 120.2° | 120.0° |
| C3 | C2 | C1 | N1 | 101.4° | 180.0° |
| C2 | C3 | C4 | O3 | 159.3° | 180.0° |
| C2 | C3 | C4 | H7 | 40.2° | 60.0° |
| C2 | C3 | C4 | H8 | 81.5° | 60.0° |
| C2 | C3 | H9 | H10 | 120.5° | 120.0° |
| C3 | C2 | H11 | H12 | 119.3° | 119.9° |
| C4 | C3 | C2 | C1 | 159.7° | 180.0° |
| C3 | C4 | O3 | H7 | 119.1° | 120.0° |
| C3 | C4 | O3 | H8 | 119.2° | 120.0° |
| C3 | C4 | H7 | H8 | 122.4° | 120.0° |
| C4 | C3 | H9 | H10 | 120.5° | 120.0° |
| C4 | C3 | C2 | H11 | 39.4° | 60.0° |
| C4 | C3 | C2 | H12 | 80.1° | 60.0° |
| C2 | C1 | N1 | O2 | 176.5° | 180.0° |
| C1 | C2 | C3 | H9 | 39.8° | 60.0° |
| C1 | C2 | C3 | H10 | 80.5° | 59.9° |
| C1 | C2 | H11 | H12 | 119.3° | 120.0° |
| C2 | C1 | N1 | H13 | 3.4° | 0.0° |
| C1 | N1 | O2 | H13 | 180.0° | 180.0° |
| N1 | C1 | C2 | H11 | 18.9° | 60.0° |
| N1 | C1 | C2 | H12 | 138.4° | 60.0° |
| C1 | N1 | O2 | H14 | 0.8° | 180.0° |
| O3 | C4 | H7 | H8 | 122.4° | 120.0° |
| O3 | C4 | C3 | H9 | 80.8° | 60.0° |
| O3 | C4 | C3 | H10 | 39.5° | 60.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.1° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H7 | C4 | C3 | H9 | 160.0° | 180.0° |
| H7 | C4 | C3 | H10 | 79.7° | 60.0° |
| H8 | C4 | C3 | H9 | 38.4° | 60.0° |
| H8 | C4 | C3 | H10 | 158.6° | 180.0° |
| H9 | C3 | C2 | H11 | 80.4° | 180.0° |
| H9 | C3 | C2 | H12 | 160.0° | 60.0° |
| H10 | C3 | C2 | H11 | 159.3° | 60.1° |
| H10 | C3 | C2 | H12 | 39.7° | 180.0° |
| H13 | N1 | O2 | H14 | 179.2° | 0.0° |
