XLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| C13 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | F | sing | 1.35Å | 1.34Å | |
| 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 | |
| O | 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 | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 117.5° | 119.5° |
| C10 | C11 | C12 | 120.9° | 118.4° |
| C11 | C10 | H6 | 121.2° | 120.3° |
| C10 | C11 | H11 | 119.5° | 120.8° |
| C10 | C9 | N2 | 121.2° | 121.2° |
| C9 | C10 | H6 | 121.3° | 120.3° |
| C10 | C9 | H10 | 119.4° | 119.4° |
| C11 | C12 | C13 | 110.5° | 120.6° |
| C11 | C12 | C8 | 119.0° | 118.8° |
| C12 | C11 | H11 | 119.5° | 120.8° |
| C16 | C15 | N4 | 118.3° | 119.2° |
| C15 | C16 | C13 | 118.8° | 118.3° |
| C16 | C15 | H7 | 120.9° | 120.4° |
| C15 | C16 | H13 | 120.6° | 120.9° |
| C15 | N4 | C14 | 121.2° | 121.0° |
| N4 | C15 | H7 | 120.8° | 120.4° |
| C16 | C13 | C12 | 118.2° | 120.6° |
| C16 | C13 | N3 | 119.4° | 118.8° |
| C13 | C16 | H13 | 120.6° | 120.8° |
| C9 | N2 | C8 | 125.7° | 121.7° |
| N2 | C9 | H10 | 119.4° | 119.4° |
| N4 | C14 | N3 | 122.8° | 121.9° |
| N4 | C14 | H12 | 118.6° | 119.1° |
| C12 | C13 | N3 | 122.4° | 120.6° |
| C13 | C12 | C8 | 130.5° | 120.5° |
| C13 | N3 | C14 | 119.5° | 120.7° |
| C12 | C8 | N2 | 115.6° | 120.4° |
| C12 | C8 | N1 | 138.1° | 119.8° |
| N3 | C14 | H12 | 118.6° | 119.0° |
| N2 | C8 | N1 | 106.2° | 119.8° |
| C8 | N1 | C7 | 137.9° | 120.0° |
| C8 | N1 | H1 | 102.0° | 120.0° |
| N1 | C7 | C4 | 108.2° | 109.5° |
| C7 | N1 | H1 | 102.0° | 120.0° |
| N1 | C7 | H4 | 109.8° | 109.5° |
| N1 | C7 | H5 | 109.8° | 109.5° |
| C7 | C4 | C3 | 124.0° | 120.0° |
| C7 | C4 | C5 | 116.7° | 120.0° |
| C4 | C7 | H4 | 109.8° | 109.5° |
| C4 | C7 | H5 | 109.8° | 109.5° |
| O | C3 | C4 | 122.0° | 120.1° |
| O | C3 | C2 | 118.9° | 120.0° |
| C3 | O | H9 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | C2 | 119.1° | 119.9° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.7° | 119.9° |
| C3 | C2 | H8 | 120.2° | 120.1° |
| C5 | C6 | C1 | 118.6° | 120.1° |
| C6 | C5 | H2 | 119.2° | 120.0° |
| C5 | C6 | H3 | 120.7° | 120.0° |
| C2 | C1 | C6 | 121.8° | 120.0° |
| C2 | C1 | F | 120.8° | 120.0° |
| C1 | C2 | H8 | 120.2° | 120.0° |
| C6 | C1 | F | 117.4° | 120.0° |
| C1 | C6 | H3 | 120.7° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | N2 | 0.0° | 0.3° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C8 | 1.3° | 0.0° |
| C11 | C10 | C9 | H10 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C9 | N2 | H10 | 180.0° | 180.0° |
| C10 | C9 | N2 | C8 | 0.4° | 0.1° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C11 | C12 | C13 | C16 | 10.6° | 49.0° |
| C11 | C12 | C13 | C8 | 178.6° | 180.0° |
| C11 | C12 | C13 | N3 | 168.9° | 130.9° |
| C11 | C12 | C8 | N2 | 1.6° | 0.3° |
| C11 | C12 | C8 | N1 | 177.9° | 180.0° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C16 | C15 | N4 | H7 | 180.0° | 179.9° |
| C15 | C16 | C13 | H13 | 180.0° | 180.0° |
| C16 | C15 | N4 | C14 | 0.3° | 0.1° |
| C15 | C16 | C13 | C12 | 180.0° | 180.0° |
| C15 | C16 | C13 | N3 | 0.4° | 0.0° |
| N4 | C15 | C16 | C13 | 0.6° | 0.1° |
| C15 | N4 | C14 | N3 | 0.2° | 0.1° |
| C15 | N4 | C14 | H12 | 179.8° | 180.0° |
| N4 | C15 | C16 | H13 | 179.4° | 179.9° |
| C16 | C13 | C12 | N3 | 179.5° | 179.9° |
| C16 | C13 | C12 | C8 | 168.0° | 131.0° |
| C16 | C13 | N3 | C14 | 0.0° | 0.0° |
| C13 | C16 | C15 | H7 | 179.4° | 180.0° |
| C9 | N2 | C8 | C12 | 1.2° | 0.2° |
| C9 | N2 | C8 | N1 | 178.6° | 180.0° |
| N2 | C9 | C10 | H6 | 179.9° | 180.0° |
| N4 | C14 | N3 | C13 | 0.4° | 0.1° |
| N4 | C14 | N3 | H12 | 180.0° | 180.0° |
| C14 | N4 | C15 | H7 | 179.7° | 180.0° |
| C12 | C13 | N3 | C14 | 179.5° | 180.0° |
| C13 | C12 | C8 | N2 | 179.9° | 179.8° |
| C13 | C12 | C8 | N1 | 3.6° | 0.0° |
| C13 | C12 | C11 | H11 | 0.2° | 0.2° |
| C12 | C13 | C16 | H13 | 0.0° | 0.0° |
| N3 | C13 | C12 | C8 | 12.4° | 49.1° |
| C13 | N3 | C14 | H12 | 179.6° | 180.0° |
| N3 | C13 | C16 | H13 | 179.6° | 179.9° |
| C12 | C8 | N2 | N1 | 177.4° | 179.8° |
| C12 | C8 | N1 | C7 | 10.8° | 179.5° |
| C12 | C8 | N1 | H1 | 112.6° | 0.2° |
| C8 | C12 | C11 | H11 | 178.7° | 179.8° |
| N2 | C8 | N1 | C7 | 172.7° | 0.3° |
| N2 | C8 | N1 | H1 | 63.9° | 180.0° |
| C8 | N2 | C9 | H10 | 179.6° | 179.9° |
| C8 | N1 | C7 | H1 | 123.4° | 179.7° |
| C8 | N1 | C7 | C4 | 116.4° | 179.7° |
| C8 | N1 | C7 | H4 | 3.4° | 59.7° |
| C8 | N1 | C7 | H5 | 123.8° | 60.2° |
| N1 | C7 | C4 | H4 | 119.8° | 120.0° |
| N1 | C7 | C4 | H5 | 119.8° | 120.1° |
| N1 | C7 | C4 | C3 | 23.1° | 80.0° |
| N1 | C7 | C4 | C5 | 154.8° | 100.3° |
| N1 | C7 | H4 | H5 | 120.6° | 120.0° |
| C7 | C4 | C3 | O | 2.2° | 0.3° |
| C7 | C4 | C3 | C5 | 177.9° | 179.7° |
| C7 | C4 | C3 | C2 | 178.1° | 179.7° |
| C7 | C4 | C5 | C6 | 178.0° | 179.7° |
| C4 | C7 | N1 | H1 | 120.2° | 0.0° |
| C7 | C4 | C5 | H2 | 2.0° | 0.3° |
| C4 | C7 | H4 | H5 | 120.6° | 120.0° |
| O | C3 | C4 | C2 | 179.7° | 180.0° |
| O | C3 | C4 | C5 | 180.0° | 180.0° |
| O | C3 | C2 | C1 | 179.9° | 180.0° |
| O | C3 | C2 | H8 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C7 | H4 | 142.9° | 40.0° |
| C3 | C4 | C7 | H5 | 96.7° | 159.9° |
| C4 | C3 | C2 | H8 | 179.6° | 180.0° |
| C4 | C3 | O | H9 | 180.0° | 90.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C7 | H4 | 35.0° | 139.7° |
| C5 | C4 | C7 | H5 | 85.4° | 19.8° |
| C3 | C2 | C1 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | F | 179.4° | 179.9° |
| C2 | C3 | O | H9 | 0.2° | 90.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | F | 179.3° | 179.9° |
| C2 | C1 | C6 | F | 179.3° | 179.9° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C1 | C2 | H8 | 179.8° | 180.0° |
| F | C1 | C6 | H3 | 0.7° | 0.1° |
| F | C1 | C2 | H8 | 0.5° | 0.1° |
| H1 | N1 | C7 | H4 | 120.0° | 120.0° |
| H1 | N1 | C7 | H5 | 0.4° | 120.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H6 | C10 | C9 | H10 | 0.1° | 0.0° |
| H6 | C10 | C11 | H11 | 0.6° | 0.2° |
| H7 | C15 | C16 | H13 | 0.6° | 0.0° |
