XDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C9 | C8 | sing | 1.50Å | 1.52Å | |
| C11 | C12 | sing | 1.50Å | 1.51Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.51Å | |
| C7 | C13 | sing | 1.46Å | 1.56Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| O2 | C6 | doub | 1.21Å | 1.23Å | |
| N2 | C6 | sing | 1.35Å | 1.30Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| BR1 | C17 | sing | 1.89Å | 1.90Å | |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| F3 | C2 | sing | 1.40Å | 1.33Å | |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C3 | sing | 1.48Å | 1.45Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| N1 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.42Å | 1.43Å | |
| F1 | C2 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 119.4° | 112.8° |
| C10 | C9 | C8 | 119.4° | 112.5° |
| C9 | C10 | H7 | 106.9° | 108.8° |
| C10 | C9 | H12 | 106.9° | 108.9° |
| C9 | C10 | H19 | 106.9° | 108.8° |
| C10 | C9 | H20 | 106.9° | 108.9° |
| C10 | C11 | C12 | 114.9° | 112.5° |
| C11 | C10 | H7 | 106.9° | 108.8° |
| C10 | C11 | H13 | 108.1° | 108.9° |
| C10 | C11 | H14 | 108.1° | 108.9° |
| C11 | C10 | H19 | 106.9° | 108.8° |
| C9 | C8 | C7 | 114.4° | 108.5° |
| C9 | C8 | H5 | 108.2° | 109.7° |
| C9 | C8 | H6 | 108.2° | 109.8° |
| C8 | C9 | H12 | 106.9° | 108.9° |
| C8 | C9 | H20 | 106.9° | 108.9° |
| C11 | C12 | C13 | 115.3° | 108.5° |
| C12 | C11 | H13 | 108.1° | 108.9° |
| C12 | C11 | H14 | 108.1° | 108.9° |
| C11 | C12 | H15 | 108.0° | 109.6° |
| C11 | C12 | H16 | 108.0° | 109.7° |
| C8 | C7 | C13 | 116.4° | 112.4° |
| C8 | C7 | N2 | 106.8° | 108.9° |
| C8 | C7 | H4 | 108.6° | 108.8° |
| C7 | C8 | H5 | 108.2° | 109.6° |
| C7 | C8 | H6 | 108.2° | 109.7° |
| C12 | C13 | C7 | 116.9° | 112.4° |
| C12 | C13 | H8 | 107.6° | 108.9° |
| C12 | C13 | H9 | 107.6° | 108.8° |
| C13 | C12 | H15 | 108.0° | 109.6° |
| C13 | C12 | H16 | 108.0° | 109.6° |
| C13 | C7 | N2 | 107.2° | 108.9° |
| C13 | C7 | H4 | 108.2° | 108.9° |
| C7 | C13 | H8 | 107.6° | 108.9° |
| C7 | C13 | H9 | 107.6° | 108.9° |
| C7 | N2 | C6 | 131.1° | 120.0° |
| N2 | C7 | H4 | 109.4° | 108.8° |
| C7 | N2 | H11 | 114.5° | 120.0° |
| O2 | C6 | N2 | 122.1° | 120.0° |
| O2 | C6 | C5 | 120.7° | 120.0° |
| N2 | C6 | C5 | 117.0° | 120.0° |
| C6 | N2 | H11 | 114.4° | 120.0° |
| C6 | C5 | N1 | 113.5° | 109.5° |
| C6 | C5 | H2 | 108.4° | 109.5° |
| C6 | C5 | H3 | 108.4° | 109.4° |
| BR1 | C17 | C16 | 117.1° | 119.9° |
| BR1 | C17 | C18 | 119.2° | 119.9° |
| C17 | C16 | C15 | 119.9° | 120.6° |
| C16 | C17 | C18 | 123.7° | 120.3° |
| C17 | C16 | H17 | 120.0° | 119.6° |
| C16 | C15 | C14 | 117.6° | 120.0° |
| C16 | C15 | H10 | 121.2° | 120.0° |
| C15 | C16 | H17 | 120.1° | 119.7° |
| C17 | C18 | C19 | 116.5° | 119.6° |
| C17 | C18 | H18 | 121.8° | 120.2° |
| F3 | C2 | F1 | 108.2° | 109.5° |
| F3 | C2 | C1 | 112.4° | 109.5° |
| F3 | C2 | F2 | 106.1° | 109.5° |
| C15 | C14 | C19 | 122.1° | 119.3° |
| C15 | C14 | N1 | 129.8° | 133.1° |
| C14 | C15 | H10 | 121.2° | 120.0° |
| C18 | C19 | C14 | 120.0° | 120.2° |
| C18 | C19 | C3 | 133.6° | 134.0° |
| C19 | C18 | H18 | 121.7° | 120.2° |
| C19 | C14 | N1 | 108.1° | 107.6° |
| C14 | C19 | C3 | 106.3° | 105.8° |
| C14 | N1 | C5 | 125.5° | 124.7° |
| C14 | N1 | C4 | 109.5° | 110.7° |
| C19 | C3 | C4 | 106.8° | 106.2° |
| C19 | C3 | C1 | 127.5° | 126.9° |
| C5 | N1 | C4 | 124.6° | 124.6° |
| N1 | C5 | H2 | 108.5° | 109.5° |
| N1 | C5 | H3 | 108.5° | 109.5° |
| N1 | C4 | C3 | 109.2° | 109.6° |
| N1 | C4 | H1 | 125.4° | 125.2° |
| C4 | C3 | C1 | 125.6° | 126.9° |
| C3 | C4 | H1 | 125.4° | 125.2° |
| C3 | C1 | C2 | 118.1° | 120.0° |
| C3 | C1 | O1 | 122.6° | 120.0° |
| F1 | C2 | C1 | 111.2° | 109.5° |
| F1 | C2 | F2 | 109.1° | 109.4° |
| C2 | C1 | O1 | 119.1° | 120.0° |
| C1 | C2 | F2 | 109.7° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H19 | 109.5° | 108.7° |
| H8 | C13 | H9 | 109.5° | 108.9° |
| H12 | C9 | H20 | 109.5° | 108.8° |
| H13 | C11 | H14 | 109.5° | 108.7° |
| H15 | C12 | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H7 | 121.4° | 120.9° |
| C9 | C10 | C11 | H19 | 121.4° | 120.9° |
| C10 | C9 | C8 | H12 | 121.4° | 120.8° |
| C10 | C9 | C8 | H20 | 121.4° | 120.8° |
| C9 | C10 | C11 | C12 | 67.3° | 41.7° |
| C10 | C9 | C8 | C7 | 62.2° | 94.1° |
| C10 | C9 | C8 | H5 | 177.1° | 25.6° |
| C10 | C9 | C8 | H6 | 58.5° | 146.0° |
| C9 | C10 | H7 | H19 | 115.5° | 118.4° |
| C10 | C9 | H12 | H20 | 115.5° | 118.5° |
| C9 | C10 | C11 | H13 | 53.5° | 79.1° |
| C9 | C10 | C11 | H14 | 172.0° | 162.5° |
| C11 | C10 | C9 | C8 | 2.5° | 41.7° |
| C10 | C11 | C12 | H13 | 120.8° | 120.8° |
| C10 | C11 | C12 | H14 | 120.8° | 120.8° |
| C10 | C11 | C12 | C13 | 80.5° | 94.1° |
| C11 | C10 | H7 | H19 | 115.5° | 118.3° |
| C11 | C10 | C9 | H12 | 123.9° | 162.5° |
| C10 | C11 | H13 | H14 | 117.5° | 118.5° |
| C10 | C11 | C12 | H15 | 158.6° | 25.5° |
| C10 | C11 | C12 | H16 | 40.3° | 146.1° |
| C11 | C10 | C9 | H20 | 118.9° | 79.0° |
| C9 | C8 | C7 | H5 | 120.7° | 119.8° |
| C9 | C8 | C7 | H6 | 120.7° | 119.9° |
| C9 | C8 | C7 | C13 | 78.9° | 80.0° |
| C9 | C8 | C7 | N2 | 161.4° | 159.2° |
| C9 | C8 | C7 | H4 | 43.5° | 40.7° |
| C9 | C8 | H5 | H6 | 117.8° | 120.6° |
| C8 | C9 | C10 | H7 | 123.9° | 79.2° |
| C8 | C9 | H12 | H20 | 115.5° | 118.5° |
| C8 | C9 | C10 | H19 | 118.9° | 162.5° |
| C11 | C12 | C13 | H15 | 120.8° | 119.7° |
| C11 | C12 | C13 | H16 | 120.9° | 119.8° |
| C11 | C12 | C13 | C7 | 59.2° | 79.9° |
| C12 | C11 | C10 | H7 | 171.3° | 162.6° |
| C11 | C12 | C13 | H8 | 61.9° | 159.3° |
| C11 | C12 | C13 | H9 | 179.7° | 40.7° |
| C12 | C11 | H13 | H14 | 117.5° | 118.5° |
| C11 | C12 | H15 | H16 | 117.3° | 120.5° |
| C12 | C11 | C10 | H19 | 54.2° | 79.2° |
| C8 | C7 | C13 | C12 | 59.9° | 61.9° |
| C8 | C7 | C13 | N2 | 119.5° | 120.7° |
| C8 | C7 | C13 | H4 | 122.6° | 120.7° |
| C8 | C7 | N2 | H4 | 117.4° | 118.5° |
| C8 | C7 | N2 | C6 | 89.2° | 82.1° |
| C7 | C8 | H5 | H6 | 117.7° | 120.4° |
| C8 | C7 | C13 | H8 | 61.2° | 177.3° |
| C8 | C7 | C13 | H9 | 179.0° | 58.7° |
| C8 | C7 | N2 | H11 | 90.8° | 97.9° |
| C7 | C8 | C9 | H12 | 59.2° | 145.1° |
| C7 | C8 | C9 | H20 | 176.4° | 26.6° |
| C12 | C13 | C7 | H8 | 121.1° | 120.8° |
| C12 | C13 | C7 | H9 | 121.1° | 120.6° |
| C12 | C13 | C7 | N2 | 179.5° | 177.3° |
| C12 | C13 | C7 | H4 | 62.6° | 58.8° |
| C12 | C13 | H8 | H9 | 116.6° | 118.5° |
| C13 | C12 | C11 | H13 | 40.3° | 26.7° |
| C13 | C12 | C11 | H14 | 158.7° | 145.0° |
| C13 | C12 | H15 | H16 | 117.4° | 120.4° |
| C13 | C7 | N2 | H4 | 117.1° | 118.6° |
| C13 | C7 | N2 | C6 | 145.3° | 155.0° |
| C13 | C7 | C8 | H5 | 160.4° | 39.7° |
| C13 | C7 | C8 | H6 | 41.9° | 160.0° |
| C7 | C13 | H8 | H9 | 116.6° | 118.6° |
| C13 | C7 | N2 | H11 | 34.7° | 25.0° |
| C7 | C13 | C12 | H15 | 180.0° | 39.8° |
| C7 | C13 | C12 | H16 | 61.7° | 160.3° |
| C7 | N2 | C6 | O2 | 1.5° | 0.0° |
| C7 | N2 | C6 | H11 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 173.0° | 180.0° |
| N2 | C7 | C8 | H5 | 40.7° | 81.0° |
| N2 | C7 | C8 | H6 | 77.9° | 39.3° |
| N2 | C7 | C13 | H8 | 58.4° | 56.6° |
| N2 | C7 | C13 | H9 | 59.5° | 62.0° |
| O2 | C6 | N2 | C5 | 174.5° | 180.0° |
| O2 | C6 | C5 | N1 | 46.2° | 0.0° |
| O2 | C6 | C5 | H2 | 166.8° | 120.0° |
| O2 | C6 | C5 | H3 | 74.4° | 120.0° |
| O2 | C6 | N2 | H11 | 178.5° | 180.0° |
| N2 | C6 | C5 | N1 | 139.2° | 180.0° |
| N2 | C6 | C5 | H2 | 18.6° | 60.0° |
| N2 | C6 | C5 | H3 | 100.2° | 60.0° |
| C6 | N2 | C7 | H4 | 28.2° | 36.4° |
| C6 | C5 | N1 | C14 | 82.3° | 85.3° |
| C6 | C5 | N1 | H2 | 120.6° | 120.0° |
| C6 | C5 | N1 | H3 | 120.6° | 120.0° |
| C6 | C5 | N1 | C4 | 105.5° | 95.1° |
| C6 | C5 | H2 | H3 | 118.1° | 120.0° |
| C5 | C6 | N2 | H11 | 7.0° | 0.0° |
| BR1 | C17 | C16 | C18 | 179.1° | 180.0° |
| BR1 | C17 | C16 | C15 | 179.3° | 180.0° |
| BR1 | C17 | C18 | C19 | 178.3° | 180.0° |
| BR1 | C17 | C16 | H17 | 0.7° | 0.0° |
| BR1 | C17 | C18 | H18 | 1.8° | 0.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.4° | 0.0° |
| C16 | C17 | C18 | C19 | 2.6° | 0.1° |
| C17 | C16 | C15 | H10 | 178.6° | 180.0° |
| C16 | C17 | C18 | H18 | 177.4° | 179.9° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 3.2° | 0.0° |
| C16 | C15 | C14 | N1 | 180.0° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.7° | 0.1° |
| C17 | C18 | C19 | C3 | 178.2° | 180.0° |
| C18 | C17 | C16 | H17 | 178.4° | 180.0° |
| F3 | C2 | C1 | C3 | 44.9° | 5.3° |
| F3 | C2 | F1 | C1 | 123.9° | 120.0° |
| F3 | C2 | F1 | F2 | 115.0° | 120.0° |
| F3 | C2 | C1 | F2 | 117.7° | 120.0° |
| F3 | C2 | C1 | O1 | 140.4° | 174.7° |
| C15 | C14 | C19 | C18 | 2.2° | 0.0° |
| C15 | C14 | C19 | N1 | 177.4° | 179.6° |
| C15 | C14 | C19 | C3 | 178.6° | 180.0° |
| C15 | C14 | N1 | C5 | 7.4° | 0.4° |
| C15 | C14 | N1 | C4 | 179.3° | 179.9° |
| C14 | C15 | C16 | H17 | 178.6° | 180.0° |
| C18 | C19 | C14 | C3 | 179.2° | 179.9° |
| C18 | C19 | C14 | N1 | 179.6° | 179.6° |
| C18 | C19 | C3 | C4 | 178.9° | 179.7° |
| C18 | C19 | C3 | C1 | 0.9° | 0.2° |
| C19 | C14 | N1 | C5 | 175.4° | 179.9° |
| C19 | C14 | N1 | C4 | 2.2° | 0.4° |
| C14 | C19 | C3 | C4 | 0.2° | 0.2° |
| C14 | C19 | C3 | C1 | 178.1° | 179.8° |
| C19 | C14 | C15 | H10 | 176.8° | 180.0° |
| C14 | C19 | C18 | H18 | 179.3° | 179.9° |
| N1 | C14 | C19 | C3 | 1.2° | 0.3° |
| C14 | N1 | C5 | C4 | 172.3° | 179.7° |
| C14 | N1 | C4 | C3 | 2.3° | 0.2° |
| C14 | N1 | C4 | H1 | 177.7° | 179.8° |
| C14 | N1 | C5 | H2 | 38.3° | 154.7° |
| C14 | N1 | C5 | H3 | 157.1° | 34.7° |
| N1 | C14 | C15 | H10 | 0.0° | 0.5° |
| C19 | C3 | C4 | N1 | 1.5° | 0.0° |
| C19 | C3 | C4 | C1 | 178.0° | 180.0° |
| C19 | C3 | C1 | C2 | 172.2° | 174.3° |
| C19 | C3 | C1 | O1 | 13.3° | 5.7° |
| C19 | C3 | C4 | H1 | 178.5° | 180.0° |
| C3 | C19 | C18 | H18 | 1.8° | 0.0° |
| C5 | N1 | C4 | C3 | 175.6° | 180.0° |
| C5 | N1 | C4 | H1 | 4.4° | 0.1° |
| N1 | C5 | H2 | H3 | 118.2° | 120.0° |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | C1 | 179.5° | 179.9° |
| C4 | N1 | C5 | H2 | 133.9° | 25.0° |
| C4 | N1 | C5 | H3 | 15.1° | 145.0° |
| C4 | C3 | C1 | C2 | 10.2° | 5.6° |
| C4 | C3 | C1 | O1 | 164.3° | 174.3° |
| C3 | C1 | C2 | F1 | 166.4° | 114.7° |
| C3 | C1 | C2 | O1 | 174.7° | 180.0° |
| C3 | C1 | C2 | F2 | 72.8° | 125.3° |
| C1 | C3 | C4 | H1 | 0.5° | 0.0° |
| F1 | C2 | C1 | F2 | 120.8° | 120.0° |
| F1 | C2 | C1 | O1 | 18.8° | 65.3° |
| O1 | C1 | C2 | F2 | 101.9° | 54.6° |
| H4 | C7 | C8 | H5 | 77.2° | 160.5° |
| H4 | C7 | C8 | H6 | 164.2° | 79.2° |
| H4 | C7 | C13 | H8 | 176.3° | 62.0° |
| H4 | C7 | C13 | H9 | 58.4° | 179.4° |
| H4 | C7 | N2 | H11 | 151.8° | 143.6° |
| H5 | C8 | C9 | H12 | 61.5° | 95.2° |
| H5 | C8 | C9 | H20 | 55.7° | 146.3° |
| H6 | C8 | C9 | H12 | 179.9° | 25.2° |
| H6 | C8 | C9 | H20 | 62.9° | 93.2° |
| H7 | C10 | C9 | H12 | 114.7° | 41.6° |
| H7 | C10 | C11 | H13 | 67.9° | 41.8° |
| H7 | C10 | C11 | H14 | 50.5° | 76.6° |
| H7 | C10 | C9 | H20 | 2.5° | 160.0° |
| H8 | C13 | C12 | H15 | 58.9° | 81.0° |
| H8 | C13 | C12 | H16 | 177.2° | 39.5° |
| H9 | C13 | C12 | H15 | 58.9° | 160.4° |
| H9 | C13 | C12 | H16 | 59.4° | 79.1° |
| H10 | C15 | C16 | H17 | 1.4° | 0.0° |
| H12 | C9 | C10 | H19 | 2.5° | 76.7° |
| H13 | C11 | C12 | H15 | 80.6° | 146.4° |
| H13 | C11 | C12 | H16 | 161.1° | 93.1° |
| H13 | C11 | C10 | H19 | 174.9° | 160.0° |
| H14 | C11 | C12 | H15 | 37.8° | 95.3° |
| H14 | C11 | C12 | H16 | 80.4° | 25.3° |
| H14 | C11 | C10 | H19 | 66.6° | 41.7° |
| H19 | C10 | C9 | H20 | 119.7° | 41.8° |
