XZ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C1 | sing | 1.36Å | 1.36Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C8 | sing | 1.42Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.38Å | |
| C8 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.40Å | 1.38Å | |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.76Å | |
| C12 | C13 | doub | 1.39Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.35Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O2 | C1 | 122.4° | 117.0° |
| O2 | C9 | H9 | 109.5° | 109.5° |
| O2 | C9 | H10 | 109.5° | 109.5° |
| O2 | C9 | H11 | 109.5° | 109.4° |
| O2 | C1 | C6 | 119.2° | 119.7° |
| O2 | C1 | C2 | 119.0° | 119.6° |
| O1 | C6 | C1 | 122.4° | 119.6° |
| O1 | C6 | C5 | 119.5° | 119.7° |
| C6 | O1 | H7 | 109.5° | 114.0° |
| C6 | C1 | C2 | 121.7° | 120.7° |
| C1 | C6 | C5 | 118.1° | 120.7° |
| C1 | C2 | C3 | 120.1° | 119.5° |
| C1 | C2 | H8 | 119.9° | 120.3° |
| C6 | C5 | C4 | 121.2° | 119.7° |
| C6 | C5 | H6 | 119.4° | 120.1° |
| C2 | C3 | C4 | 119.0° | 119.4° |
| C2 | C3 | N3 | 119.0° | 121.8° |
| C3 | C2 | H8 | 120.0° | 120.2° |
| C5 | C4 | C3 | 119.7° | 119.9° |
| C5 | C4 | C8 | 122.3° | 122.0° |
| C4 | C5 | H6 | 119.4° | 120.2° |
| C4 | C3 | N3 | 122.0° | 118.8° |
| C3 | C4 | C8 | 118.0° | 118.1° |
| C3 | N3 | C7 | 120.3° | 120.4° |
| C4 | C8 | N1 | 122.3° | 120.9° |
| C4 | C8 | N2 | 117.0° | 118.3° |
| N3 | C7 | N2 | 118.4° | 122.9° |
| N3 | C7 | H5 | 120.8° | 118.5° |
| N1 | C8 | N2 | 120.3° | 120.9° |
| C8 | N1 | C10 | 121.3° | 120.0° |
| C8 | N1 | H4 | 119.3° | 120.0° |
| C8 | N2 | C7 | 124.4° | 121.5° |
| N1 | C10 | C11 | 120.3° | 120.0° |
| N1 | C10 | C15 | 122.8° | 120.1° |
| C10 | N1 | H4 | 119.4° | 120.0° |
| N2 | C7 | H5 | 120.8° | 118.5° |
| C11 | C10 | C15 | 116.8° | 119.9° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C10 | C11 | H3 | 120.5° | 120.1° |
| C10 | C15 | C14 | 122.3° | 120.0° |
| C10 | C15 | H2 | 118.9° | 120.0° |
| C11 | C12 | CL1 | 122.8° | 120.0° |
| C11 | C12 | C13 | 123.2° | 120.0° |
| C12 | C11 | H3 | 120.5° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.0° |
| C14 | C15 | H2 | 118.9° | 120.0° |
| CL1 | C12 | C13 | 114.1° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.1° |
| C12 | C13 | F1 | 120.0° | 120.0° |
| C14 | C13 | F1 | 121.0° | 119.9° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| H9 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O2 | C1 | C6 | 159.1° | 180.0° |
| C9 | O2 | C1 | C2 | 24.0° | 0.0° |
| O2 | C9 | H9 | H10 | 120.0° | 120.1° |
| O2 | C9 | H9 | H11 | 120.0° | 120.0° |
| O2 | C9 | H10 | H11 | 120.0° | 120.0° |
| O2 | C1 | C6 | O1 | 1.1° | 0.1° |
| O2 | C1 | C6 | C2 | 176.8° | 180.0° |
| O2 | C1 | C6 | C5 | 179.3° | 180.0° |
| O2 | C1 | C2 | C3 | 178.9° | 180.0° |
| O2 | C1 | C2 | H8 | 1.1° | 0.1° |
| C1 | O2 | C9 | H9 | 180.0° | 180.0° |
| C1 | O2 | C9 | H10 | 60.0° | 60.0° |
| C1 | O2 | C9 | H11 | 60.0° | 60.0° |
| O1 | C6 | C1 | C5 | 179.6° | 179.9° |
| O1 | C6 | C1 | C2 | 177.9° | 180.0° |
| O1 | C6 | C5 | C4 | 179.4° | 180.0° |
| O1 | C6 | C5 | H6 | 0.6° | 0.2° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C1 | C6 | C5 | H6 | 179.0° | 179.9° |
| C1 | C6 | O1 | H7 | 180.0° | 90.0° |
| C6 | C1 | C2 | H8 | 177.9° | 180.0° |
| C2 | C1 | C6 | C5 | 2.5° | 0.1° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N3 | 179.3° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C6 | C5 | C4 | C8 | 179.8° | 180.0° |
| C5 | C6 | O1 | H7 | 0.4° | 89.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | N3 | 179.4° | 180.0° |
| C2 | C3 | C4 | C8 | 179.3° | 180.0° |
| C2 | C3 | N3 | C7 | 178.8° | 179.8° |
| C5 | C4 | C3 | C8 | 179.3° | 179.9° |
| C5 | C4 | C3 | N3 | 179.3° | 180.0° |
| C5 | C4 | C8 | N1 | 7.0° | 0.1° |
| C5 | C4 | C8 | N2 | 179.6° | 179.8° |
| C4 | C3 | N3 | C7 | 0.6° | 0.2° |
| C3 | C4 | C8 | N1 | 172.3° | 180.0° |
| C3 | C4 | C8 | N2 | 0.3° | 0.3° |
| C3 | C4 | C5 | H6 | 179.1° | 179.9° |
| C4 | C3 | C2 | H8 | 179.9° | 180.0° |
| N3 | C3 | C4 | C8 | 0.0° | 0.0° |
| C3 | N3 | C7 | N2 | 0.8° | 0.2° |
| C3 | N3 | C7 | H5 | 179.2° | 179.7° |
| N3 | C3 | C2 | H8 | 0.7° | 0.0° |
| C4 | C8 | N1 | N2 | 172.3° | 179.7° |
| C4 | C8 | N1 | C10 | 147.3° | 174.5° |
| C4 | C8 | N2 | C7 | 0.0° | 0.3° |
| C4 | C8 | N1 | H4 | 32.7° | 5.5° |
| C8 | C4 | C5 | H6 | 0.2° | 0.1° |
| N3 | C7 | N2 | C8 | 0.6° | 0.1° |
| N3 | C7 | N2 | H5 | 180.0° | 180.0° |
| C8 | N1 | C10 | H4 | 180.0° | 180.0° |
| N1 | C8 | N2 | C7 | 172.7° | 180.0° |
| C8 | N1 | C10 | C11 | 173.7° | 32.9° |
| C8 | N1 | C10 | C15 | 3.3° | 147.3° |
| N2 | C8 | N1 | C10 | 25.0° | 5.8° |
| N2 | C8 | N1 | H4 | 155.0° | 174.2° |
| C8 | N2 | C7 | H5 | 179.5° | 180.0° |
| N1 | C10 | C11 | C15 | 177.2° | 179.8° |
| N1 | C10 | C11 | C12 | 176.8° | 180.0° |
| N1 | C10 | C15 | C14 | 177.0° | 180.0° |
| N1 | C10 | C15 | H2 | 3.0° | 0.1° |
| N1 | C10 | C11 | H3 | 3.2° | 0.1° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.2° |
| C10 | C11 | C12 | CL1 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C15 | H2 | 179.9° | 179.7° |
| C11 | C10 | N1 | H4 | 6.3° | 147.1° |
| C15 | C10 | C11 | C12 | 0.4° | 0.2° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | H1 | 179.9° | 180.0° |
| C15 | C10 | C11 | H3 | 179.6° | 179.8° |
| C15 | C10 | N1 | H4 | 176.7° | 32.7° |
| C11 | C12 | CL1 | C13 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C11 | C12 | C13 | F1 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | F1 | 179.4° | 180.0° |
| CL1 | C12 | C13 | C14 | 178.6° | 179.8° |
| CL1 | C12 | C13 | F1 | 2.1° | 0.0° |
| CL1 | C12 | C11 | H3 | 1.7° | 0.0° |
| C12 | C13 | C14 | F1 | 179.3° | 179.8° |
| C12 | C13 | C14 | H1 | 179.9° | 179.8° |
| C13 | C12 | C11 | H3 | 179.5° | 180.0° |
| C13 | C14 | C15 | H2 | 179.9° | 179.9° |
| F1 | C13 | C14 | H1 | 0.6° | 0.0° |
| H1 | C14 | C15 | H2 | 0.2° | 0.0° |
| H9 | C9 | H10 | H11 | 119.9° | 120.0° |
