ZA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F9 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.46Å | |
| C5 | O6 | doub | 1.22Å | 1.20Å | |
| C5 | N4 | sing | 1.35Å | 1.45Å | |
| N4 | C3 | sing | 1.46Å | 1.45Å | |
| C3 | B | sing | 1.60Å | 1.57Å | |
| B | O1 | sing | 1.37Å | 1.53Å | |
| B | O2 | sing | 1.37Å | 1.53Å | |
| B | OXT | sing | 1.37Å | 1.53Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F9 | C8 | C11 | 117.7° | 120.1° |
| F9 | C8 | C7 | 123.3° | 120.1° |
| C11 | C8 | C7 | 118.9° | 119.8° |
| C8 | C11 | C12 | 120.0° | 120.1° |
| C8 | C11 | H11 | 120.0° | 119.9° |
| C8 | C7 | C14 | 121.1° | 119.6° |
| C8 | C7 | C5 | 121.5° | 120.2° |
| C11 | C12 | C13 | 120.9° | 120.4° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 119.6° | 119.8° |
| C12 | C13 | C14 | 119.2° | 120.2° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C12 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | C7 | 119.8° | 119.9° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C14 | C7 | C5 | 115.5° | 120.2° |
| C7 | C14 | H14 | 120.1° | 120.0° |
| C7 | C5 | O6 | 118.9° | 120.0° |
| C7 | C5 | N4 | 113.7° | 120.0° |
| O6 | C5 | N4 | 125.6° | 120.0° |
| C5 | N4 | C3 | 126.9° | 120.0° |
| C5 | N4 | H4 | 116.6° | 120.0° |
| N4 | C3 | B | 112.0° | 109.5° |
| C3 | N4 | H4 | 116.6° | 120.0° |
| N4 | C3 | H31C | 108.6° | 109.4° |
| N4 | C3 | H32C | 108.1° | 109.5° |
| C3 | B | O1 | 108.5° | 109.4° |
| C3 | B | O2 | 109.0° | 109.5° |
| C3 | B | OXT | 98.2° | 109.5° |
| B | C3 | H31C | 108.7° | 109.5° |
| B | C3 | H32C | 108.1° | 109.5° |
| O1 | B | O2 | 112.1° | 109.5° |
| O1 | B | OXT | 110.8° | 109.5° |
| B | O1 | H1 | 109.5° | 113.9° |
| O2 | B | OXT | 117.0° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| B | OXT | HXT | 109.5° | 114.0° |
| H31C | C3 | H32C | 111.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F9 | C8 | C11 | C7 | 176.9° | 179.7° |
| F9 | C8 | C11 | C12 | 179.0° | 180.0° |
| F9 | C8 | C7 | C14 | 179.1° | 179.8° |
| F9 | C8 | C7 | C5 | 15.6° | 0.0° |
| F9 | C8 | C11 | H11 | 1.0° | 0.0° |
| C8 | C11 | C12 | H11 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C8 | C7 | C14 | 4.2° | 0.5° |
| C11 | C8 | C7 | C5 | 167.7° | 179.7° |
| C8 | C11 | C12 | H12 | 179.8° | 180.0° |
| C7 | C8 | C11 | C12 | 2.1° | 0.3° |
| C8 | C7 | C14 | C13 | 4.3° | 0.5° |
| C8 | C7 | C14 | C5 | 164.5° | 179.8° |
| C8 | C7 | C5 | O6 | 132.2° | 0.0° |
| C8 | C7 | C5 | N4 | 62.3° | 180.0° |
| C7 | C8 | C11 | H11 | 177.9° | 179.7° |
| C8 | C7 | C14 | H14 | 175.6° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C7 | 2.4° | 0.3° |
| C13 | C12 | C11 | H11 | 179.8° | 179.9° |
| C12 | C13 | C14 | H14 | 177.6° | 179.9° |
| C13 | C14 | C7 | H14 | 180.0° | 179.8° |
| C13 | C14 | C7 | C5 | 168.8° | 179.7° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C14 | C7 | C5 | O6 | 32.2° | 179.8° |
| C14 | C7 | C5 | N4 | 133.3° | 0.3° |
| C7 | C14 | C13 | H13 | 177.6° | 179.8° |
| C7 | C5 | O6 | N4 | 163.6° | 180.0° |
| C7 | C5 | N4 | C3 | 177.9° | 180.0° |
| C5 | C7 | C14 | H14 | 11.1° | 0.1° |
| C7 | C5 | N4 | H4 | 2.1° | 0.1° |
| O6 | C5 | N4 | C3 | 17.8° | 0.1° |
| O6 | C5 | N4 | H4 | 162.2° | 179.9° |
| C5 | N4 | C3 | H4 | 180.0° | 179.9° |
| C5 | N4 | C3 | B | 151.6° | 94.9° |
| C5 | N4 | C3 | H31C | 88.4° | 145.0° |
| C5 | N4 | C3 | H32C | 32.7° | 25.1° |
| N4 | C3 | B | H31C | 120.0° | 120.0° |
| N4 | C3 | B | H32C | 118.9° | 120.0° |
| N4 | C3 | B | O1 | 48.9° | 60.0° |
| N4 | C3 | B | O2 | 171.2° | 180.0° |
| N4 | C3 | B | OXT | 66.5° | 60.0° |
| N4 | C3 | H31C | H32C | 119.0° | 119.9° |
| C3 | B | O1 | O2 | 120.5° | 120.0° |
| C3 | B | O1 | OXT | 106.8° | 120.0° |
| C3 | B | O2 | OXT | 110.2° | 120.0° |
| B | C3 | N4 | H4 | 28.4° | 84.9° |
| B | C3 | H31C | H32C | 119.0° | 120.0° |
| C3 | B | O1 | H1 | 17.7° | 180.0° |
| C3 | B | O2 | H2 | 57.8° | 59.9° |
| C3 | B | OXT | HXT | 116.2° | 60.0° |
| O1 | B | O2 | OXT | 129.6° | 120.0° |
| O1 | B | C3 | H31C | 168.8° | 60.0° |
| O1 | B | C3 | H32C | 70.1° | 180.0° |
| O1 | B | O2 | H2 | 62.3° | 60.0° |
| O1 | B | OXT | HXT | 130.4° | 59.9° |
| O2 | B | C3 | H31C | 68.8° | 60.0° |
| O2 | B | C3 | H32C | 52.3° | 60.0° |
| O2 | B | O1 | H1 | 138.2° | 60.0° |
| O2 | B | OXT | HXT | 0.2° | 180.0° |
| OXT | B | C3 | H31C | 53.5° | 180.0° |
| OXT | B | C3 | H32C | 174.6° | 60.0° |
| OXT | B | O1 | H1 | 89.1° | 60.0° |
| OXT | B | O2 | H2 | 168.1° | 179.9° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| H13 | C13 | C14 | H14 | 2.4° | 0.0° |
| H4 | N4 | C3 | H31C | 91.7° | 35.1° |
| H4 | N4 | C3 | H32C | 147.3° | 155.0° |
