XMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O2 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C12 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| O1 | C3 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C15 | C13 | 106.8° | 106.9° |
| C15 | O2 | C14 | 107.9° | 108.0° |
| O2 | C15 | H7 | 126.6° | 126.5° |
| C15 | C13 | C12 | 126.7° | 126.3° |
| C15 | C13 | N3 | 107.4° | 107.4° |
| C13 | C15 | H7 | 126.6° | 126.6° |
| C11 | C10 | C9 | 118.5° | 119.5° |
| C10 | C11 | C12 | 119.0° | 118.4° |
| C11 | C10 | H6 | 120.8° | 120.2° |
| C10 | C11 | H11 | 120.5° | 120.8° |
| C10 | C9 | N2 | 122.4° | 121.1° |
| C9 | C10 | H6 | 120.7° | 120.3° |
| C10 | C9 | H10 | 118.8° | 119.5° |
| C11 | C12 | C13 | 118.1° | 120.6° |
| C11 | C12 | C8 | 119.2° | 118.9° |
| C12 | C11 | H11 | 120.5° | 120.8° |
| O2 | C14 | N3 | 109.4° | 109.1° |
| O2 | C14 | H12 | 125.3° | 125.5° |
| C9 | N2 | C8 | 122.2° | 121.8° |
| N2 | C9 | H10 | 118.8° | 119.5° |
| C12 | C13 | N3 | 126.0° | 126.4° |
| C13 | C12 | C8 | 122.8° | 120.5° |
| C13 | N3 | C14 | 108.6° | 108.6° |
| C12 | C8 | N2 | 118.7° | 120.4° |
| C12 | C8 | N1 | 121.2° | 119.8° |
| N3 | C14 | H12 | 125.3° | 125.4° |
| N2 | C8 | N1 | 120.2° | 119.8° |
| C8 | N1 | C7 | 125.5° | 120.0° |
| C8 | N1 | H1 | 105.3° | 120.0° |
| N1 | C7 | C4 | 112.2° | 109.4° |
| C7 | N1 | H1 | 105.4° | 120.0° |
| N1 | C7 | H4 | 108.8° | 109.4° |
| N1 | C7 | H5 | 108.8° | 109.5° |
| O1 | C3 | C2 | 118.1° | 120.1° |
| O1 | C3 | C4 | 121.1° | 120.0° |
| C3 | O1 | H9 | 109.5° | 114.0° |
| C3 | C2 | C1 | 119.0° | 119.9° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C3 | C2 | H8 | 120.5° | 120.1° |
| C2 | C1 | F | 118.7° | 120.1° |
| C2 | C1 | C6 | 121.1° | 120.0° |
| C1 | C2 | H8 | 120.5° | 120.0° |
| C3 | C4 | C7 | 121.2° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| F | C1 | C6 | 120.2° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.1° |
| C1 | C6 | H3 | 120.3° | 120.0° |
| C7 | C4 | C5 | 119.4° | 120.0° |
| C4 | C7 | H4 | 108.8° | 109.5° |
| C4 | C7 | H5 | 108.8° | 109.5° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.3° | 119.9° |
| H4 | C7 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C15 | C13 | H7 | 180.0° | 179.9° |
| O2 | C15 | C13 | C12 | 179.8° | 179.9° |
| O2 | C15 | C13 | N3 | 0.0° | 0.0° |
| C15 | O2 | C14 | N3 | 0.3° | 0.0° |
| C15 | O2 | C14 | H12 | 179.6° | 179.9° |
| C15 | C13 | C12 | C11 | 24.1° | 48.0° |
| C13 | C15 | O2 | C14 | 0.2° | 0.0° |
| C15 | C13 | C12 | N3 | 179.7° | 180.0° |
| C15 | C13 | C12 | C8 | 156.0° | 132.1° |
| C15 | C13 | N3 | C14 | 0.2° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | N2 | 0.1° | 0.3° |
| C10 | C11 | C12 | C13 | 179.7° | 179.9° |
| C10 | C11 | C12 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H10 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | N2 | H10 | 180.0° | 179.9° |
| C10 | C9 | N2 | C8 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 179.9° | 179.9° |
| C11 | C12 | C13 | N3 | 156.1° | 132.0° |
| C11 | C12 | C8 | N2 | 0.6° | 0.3° |
| C11 | C12 | C8 | N1 | 179.7° | 180.0° |
| C12 | C11 | C10 | H6 | 179.9° | 179.9° |
| O2 | C14 | N3 | C13 | 0.4° | 0.0° |
| O2 | C14 | N3 | H12 | 180.0° | 179.9° |
| C14 | O2 | C15 | H7 | 179.8° | 180.0° |
| C9 | N2 | C8 | C12 | 0.3° | 0.2° |
| C9 | N2 | C8 | N1 | 179.4° | 180.0° |
| N2 | C9 | C10 | H6 | 179.8° | 180.0° |
| C12 | C13 | N3 | C14 | 180.0° | 179.9° |
| C13 | C12 | C8 | N2 | 179.6° | 179.8° |
| C13 | C12 | C8 | N1 | 0.4° | 0.0° |
| C12 | C13 | C15 | H7 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 0.4° | 0.2° |
| N3 | C13 | C12 | C8 | 23.8° | 47.9° |
| N3 | C13 | C15 | H7 | 180.0° | 180.0° |
| C13 | N3 | C14 | H12 | 179.6° | 180.0° |
| C12 | C8 | N2 | N1 | 179.1° | 179.8° |
| C12 | C8 | N1 | C7 | 167.4° | 179.5° |
| C12 | C8 | N1 | H1 | 70.4° | 0.2° |
| C8 | C12 | C11 | H11 | 179.5° | 179.7° |
| N2 | C8 | N1 | C7 | 13.5° | 0.2° |
| N2 | C8 | N1 | H1 | 108.7° | 180.0° |
| C8 | N2 | C9 | H10 | 180.0° | 180.0° |
| C8 | N1 | C7 | H1 | 122.2° | 179.8° |
| C8 | N1 | C7 | C4 | 111.7° | 179.7° |
| C8 | N1 | C7 | H4 | 127.9° | 59.7° |
| C8 | N1 | C7 | H5 | 8.8° | 60.3° |
| N1 | C7 | C4 | C3 | 98.5° | 80.3° |
| N1 | C7 | C4 | H4 | 120.4° | 119.9° |
| N1 | C7 | C4 | H5 | 120.4° | 120.0° |
| N1 | C7 | C4 | C5 | 81.6° | 100.1° |
| N1 | C7 | H4 | H5 | 118.7° | 120.0° |
| O1 | C3 | C2 | C4 | 179.6° | 179.5° |
| O1 | C3 | C2 | C1 | 179.7° | 179.9° |
| O1 | C3 | C4 | C7 | 0.2° | 0.3° |
| O1 | C3 | C4 | C5 | 179.7° | 180.0° |
| O1 | C3 | C2 | H8 | 0.3° | 0.5° |
| C3 | C2 | C1 | H8 | 180.0° | 179.5° |
| C3 | C2 | C1 | F | 179.4° | 179.7° |
| C3 | C2 | C1 | C6 | 0.6° | 0.2° |
| C2 | C3 | C4 | C7 | 179.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C2 | C3 | O1 | H9 | 180.0° | 90.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | F | C6 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H3 | 179.5° | 179.9° |
| C3 | C4 | C7 | C5 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H2 | 179.3° | 179.7° |
| C3 | C4 | C7 | H4 | 141.1° | 39.7° |
| C3 | C4 | C7 | H5 | 21.9° | 159.7° |
| C4 | C3 | C2 | H8 | 179.3° | 180.0° |
| C4 | C3 | O1 | H9 | 0.4° | 89.5° |
| F | C1 | C6 | C5 | 179.4° | 179.9° |
| F | C1 | C6 | H3 | 0.6° | 0.0° |
| F | C1 | C2 | H8 | 0.6° | 0.2° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C1 | C2 | H8 | 179.4° | 179.7° |
| C7 | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | C7 | N1 | H1 | 10.5° | 0.1° |
| C7 | C4 | C5 | H2 | 0.6° | 0.0° |
| C4 | C7 | H4 | H5 | 118.7° | 120.1° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C4 | C7 | H4 | 38.8° | 140.0° |
| C5 | C4 | C7 | H5 | 157.9° | 20.0° |
| H1 | N1 | C7 | H4 | 109.9° | 120.1° |
| H1 | N1 | C7 | H5 | 130.9° | 120.0° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H6 | C10 | C9 | H10 | 0.2° | 0.0° |
| H6 | C10 | C11 | H11 | 0.1° | 0.3° |
