ZI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | C10 | sing | 1.51Å | 1.47Å | |
| O3 | C10 | sing | 1.34Å | 1.27Å | Aromatic |
| O3 | C12 | sing | 1.35Å | 1.25Å | Aromatic |
| BR1 | C12 | sing | 1.89Å | 1.98Å | |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C3 | F1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | F2 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| N2 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.51Å | |
| F5 | C19 | sing | 1.40Å | 1.32Å | |
| F3 | C19 | sing | 1.40Å | 1.31Å | |
| C19 | F4 | sing | 1.40Å | 1.32Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | O2 | 110.5° | 109.4° |
| C9 | C8 | C10 | 110.1° | 109.5° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| O2 | C8 | C10 | 107.3° | 109.5° |
| C8 | O2 | C4 | 124.3° | 117.0° |
| O2 | C8 | H5 | 110.4° | 109.5° |
| C8 | C10 | O3 | 115.7° | 125.4° |
| C8 | C10 | N2 | 129.4° | 125.4° |
| C10 | C8 | H5 | 109.7° | 109.5° |
| C10 | O3 | C12 | 103.6° | 108.1° |
| O3 | C10 | N2 | 114.9° | 109.1° |
| O3 | C12 | BR1 | 117.4° | 126.5° |
| O3 | C12 | C11 | 114.2° | 107.0° |
| BR1 | C12 | C11 | 128.4° | 126.5° |
| O2 | C4 | C5 | 125.0° | 120.0° |
| O2 | C4 | C3 | 114.9° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.3° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C4 | C5 | H9 | 120.5° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C6 | C5 | H9 | 120.5° | 119.8° |
| C5 | C6 | H10 | 120.1° | 119.9° |
| C10 | N2 | C11 | 104.9° | 108.6° |
| C12 | C11 | N2 | 102.4° | 107.2° |
| C12 | C11 | C13 | 135.9° | 126.4° |
| C4 | C3 | F1 | 118.6° | 120.1° |
| C4 | C3 | C2 | 121.0° | 119.8° |
| C6 | C7 | C2 | 121.2° | 119.9° |
| C6 | C7 | F2 | 120.0° | 120.0° |
| C7 | C6 | H10 | 120.1° | 119.9° |
| N1 | C1 | C2 | 116.6° | 120.0° |
| N1 | C1 | O1 | 122.0° | 120.0° |
| C1 | N1 | H11 | 120.0° | 120.0° |
| C1 | N1 | H12 | 120.0° | 120.0° |
| F1 | C3 | C2 | 120.4° | 120.1° |
| C3 | C2 | C7 | 118.9° | 119.7° |
| C3 | C2 | C1 | 120.4° | 120.2° |
| C2 | C7 | F2 | 118.8° | 120.0° |
| C7 | C2 | C1 | 120.8° | 120.2° |
| C2 | C1 | O1 | 121.3° | 120.0° |
| N2 | C11 | C13 | 121.7° | 126.4° |
| C11 | C13 | C18 | 117.2° | 120.1° |
| C11 | C13 | C14 | 123.6° | 120.1° |
| C18 | C13 | C14 | 119.1° | 119.8° |
| C13 | C18 | C17 | 120.6° | 119.8° |
| C13 | C18 | H4 | 119.7° | 120.1° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C13 | C14 | H2 | 120.1° | 120.1° |
| C18 | C17 | C16 | 121.3° | 120.1° |
| C18 | C17 | H3 | 119.4° | 119.9° |
| C17 | C18 | H4 | 119.7° | 120.1° |
| C17 | C16 | C15 | 118.3° | 120.2° |
| C17 | C16 | C19 | 120.0° | 119.9° |
| C16 | C17 | H3 | 119.4° | 119.9° |
| C14 | C15 | C16 | 121.0° | 120.2° |
| C14 | C15 | H1 | 119.5° | 119.9° |
| C15 | C14 | H2 | 120.1° | 120.1° |
| C15 | C16 | C19 | 121.7° | 119.9° |
| C16 | C15 | H1 | 119.5° | 119.9° |
| C16 | C19 | F5 | 112.6° | 109.5° |
| C16 | C19 | F3 | 110.9° | 109.5° |
| C16 | C19 | F4 | 109.6° | 109.5° |
| F5 | C19 | F3 | 107.1° | 109.4° |
| F5 | C19 | F4 | 107.6° | 109.5° |
| F3 | C19 | F4 | 109.0° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.4° |
| H11 | N1 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O2 | C10 | 120.0° | 120.0° |
| C9 | C8 | O2 | H5 | 120.5° | 120.0° |
| C9 | C8 | C10 | H5 | 119.8° | 120.0° |
| C9 | C8 | C10 | O3 | 74.4° | 75.0° |
| C9 | C8 | O2 | C4 | 80.1° | 84.8° |
| C9 | C8 | C10 | N2 | 105.9° | 105.0° |
| C8 | C9 | H6 | H7 | 120.0° | 120.0° |
| C8 | C9 | H6 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | C10 | H5 | 120.0° | 120.0° |
| O2 | C8 | C10 | O3 | 45.9° | 45.0° |
| C8 | O2 | C4 | C5 | 1.1° | 5.5° |
| O2 | C8 | C10 | N2 | 133.8° | 135.0° |
| C8 | O2 | C4 | C3 | 178.6° | 174.9° |
| O2 | C8 | C9 | H6 | 180.0° | 60.0° |
| O2 | C8 | C9 | H7 | 60.0° | 60.0° |
| O2 | C8 | C9 | H8 | 60.0° | 180.0° |
| C8 | C10 | O3 | N2 | 179.8° | 180.0° |
| C8 | C10 | O3 | C12 | 180.0° | 180.0° |
| C10 | C8 | O2 | C4 | 159.9° | 155.2° |
| C8 | C10 | N2 | C11 | 179.7° | 179.8° |
| C10 | C8 | C9 | H6 | 61.7° | 60.0° |
| C10 | C8 | C9 | H7 | 58.4° | 180.0° |
| C10 | C8 | C9 | H8 | 178.3° | 60.0° |
| C10 | O3 | C12 | BR1 | 178.5° | 179.9° |
| C10 | O3 | C12 | C11 | 0.1° | 0.1° |
| O3 | C10 | N2 | C11 | 0.5° | 0.2° |
| O3 | C10 | C8 | H5 | 165.8° | 165.0° |
| O3 | C12 | BR1 | C11 | 178.2° | 180.0° |
| C12 | O3 | C10 | N2 | 0.3° | 0.0° |
| O3 | C12 | C11 | N2 | 0.4° | 0.2° |
| O3 | C12 | C11 | C13 | 179.1° | 180.0° |
| BR1 | C12 | C11 | N2 | 178.6° | 179.7° |
| BR1 | C12 | C11 | C13 | 2.7° | 0.0° |
| O2 | C4 | C5 | C3 | 179.7° | 179.7° |
| O2 | C4 | C5 | C6 | 179.3° | 180.0° |
| O2 | C4 | C3 | F1 | 0.0° | 0.1° |
| O2 | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | O2 | C8 | H5 | 40.5° | 35.2° |
| O2 | C4 | C5 | H9 | 0.7° | 0.1° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | F1 | 179.7° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | C5 | C6 | H10 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.2° |
| C5 | C6 | C7 | F2 | 179.5° | 180.0° |
| C10 | N2 | C11 | C12 | 0.5° | 0.3° |
| C10 | N2 | C11 | C13 | 179.5° | 180.0° |
| N2 | C10 | C8 | H5 | 13.9° | 15.0° |
| C12 | C11 | N2 | C13 | 178.9° | 179.7° |
| C12 | C11 | C13 | C18 | 152.2° | 35.3° |
| C12 | C11 | C13 | C14 | 30.1° | 144.4° |
| C4 | C3 | F1 | C2 | 179.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.7° | 0.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H9 | 179.6° | 179.8° |
| C6 | C7 | C2 | C3 | 0.8° | 0.2° |
| C6 | C7 | C2 | F2 | 179.3° | 179.8° |
| C6 | C7 | C2 | C1 | 179.7° | 179.8° |
| C7 | C6 | C5 | H9 | 179.7° | 180.0° |
| N1 | C1 | C2 | C3 | 57.9° | 90.0° |
| N1 | C1 | C2 | C7 | 122.6° | 90.0° |
| N1 | C1 | C2 | O1 | 179.2° | 180.0° |
| C1 | N1 | H11 | H12 | 180.0° | 180.0° |
| F1 | C3 | C2 | C7 | 179.1° | 180.0° |
| F1 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C2 | C7 | C1 | 179.5° | 180.0° |
| C3 | C2 | C7 | F2 | 179.9° | 180.0° |
| C3 | C2 | C1 | O1 | 121.4° | 90.0° |
| C7 | C2 | C1 | O1 | 58.1° | 90.0° |
| C2 | C7 | C6 | H10 | 179.7° | 179.8° |
| F2 | C7 | C2 | C1 | 0.4° | 0.0° |
| F2 | C7 | C6 | H10 | 0.5° | 0.0° |
| C2 | C1 | N1 | H11 | 179.2° | 0.0° |
| C2 | C1 | N1 | H12 | 0.8° | 180.0° |
| N2 | C11 | C13 | C18 | 29.3° | 145.0° |
| N2 | C11 | C13 | C14 | 148.4° | 35.3° |
| C11 | C13 | C18 | C14 | 177.7° | 179.7° |
| C11 | C13 | C18 | C17 | 178.6° | 180.0° |
| C11 | C13 | C14 | C15 | 178.5° | 180.0° |
| C11 | C13 | C14 | H2 | 1.5° | 0.1° |
| C11 | C13 | C18 | H4 | 1.5° | 0.0° |
| O1 | C1 | N1 | H11 | 0.0° | 180.0° |
| O1 | C1 | N1 | H12 | 180.0° | 0.0° |
| C13 | C18 | C17 | H4 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C13 | C14 | C15 | 0.9° | 0.3° |
| C18 | C13 | C14 | H2 | 179.1° | 179.7° |
| C13 | C18 | C17 | H3 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.8° | 0.3° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H1 | 179.7° | 180.0° |
| C14 | C13 | C18 | H4 | 179.2° | 179.7° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.2° |
| C18 | C17 | C16 | C19 | 179.5° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C15 | C19 | 179.2° | 179.7° |
| C17 | C16 | C19 | F5 | 20.7° | 90.3° |
| C17 | C16 | C19 | F3 | 140.7° | 149.7° |
| C17 | C16 | C19 | F4 | 98.9° | 29.7° |
| C17 | C16 | C15 | H1 | 179.8° | 179.7° |
| C16 | C17 | C18 | H4 | 179.8° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C19 | 179.4° | 180.0° |
| C15 | C16 | C19 | F5 | 160.1° | 90.0° |
| C15 | C16 | C19 | F3 | 40.1° | 30.0° |
| C15 | C16 | C19 | F4 | 80.2° | 150.0° |
| C16 | C15 | C14 | H2 | 179.6° | 180.0° |
| C15 | C16 | C17 | H3 | 179.7° | 179.7° |
| C16 | C19 | F5 | F3 | 122.1° | 120.0° |
| C16 | C19 | F5 | F4 | 120.9° | 120.0° |
| C16 | C19 | F3 | F4 | 120.7° | 120.0° |
| C19 | C16 | C15 | H1 | 0.6° | 0.0° |
| C19 | C16 | C17 | H3 | 0.5° | 0.0° |
| F5 | C19 | F3 | F4 | 116.1° | 120.0° |
| H1 | C15 | C14 | H2 | 0.4° | 0.0° |
| H3 | C17 | C18 | H4 | 0.2° | 0.0° |
| H5 | C8 | C9 | H6 | 58.6° | 179.9° |
| H5 | C8 | C9 | H7 | 178.6° | 60.0° |
| H5 | C8 | C9 | H8 | 61.4° | 60.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C6 | H10 | 0.3° | 0.1° |
