ZA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | F9 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.53Å | |
| C5 | O6 | doub | 1.22Å | 1.21Å | |
| C5 | N4 | sing | 1.35Å | 1.39Å | |
| N4 | C3 | sing | 1.47Å | 1.38Å | |
| C3 | B | sing | 1.60Å | 1.57Å | |
| B | O1 | sing | 1.37Å | 1.54Å | |
| B | O2 | sing | 1.37Å | 1.54Å | |
| B | OXT | sing | 1.37Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | 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) |
| F15 | C14 | C13 | 123.6° | 120.1° |
| F15 | C14 | C7 | 117.8° | 120.1° |
| C13 | C14 | C7 | 118.4° | 119.8° |
| C14 | C13 | C12 | 121.9° | 120.2° |
| C14 | C13 | H13 | 119.0° | 119.9° |
| C14 | C7 | C8 | 120.1° | 119.7° |
| C14 | C7 | C5 | 116.5° | 120.2° |
| C13 | C12 | C11 | 119.1° | 120.3° |
| C12 | C13 | H13 | 119.1° | 119.9° |
| C13 | C12 | H12 | 120.5° | 119.9° |
| C12 | C11 | C8 | 119.6° | 120.2° |
| C11 | C12 | H12 | 120.5° | 119.8° |
| C12 | C11 | H11 | 120.2° | 119.9° |
| C11 | C8 | F9 | 119.5° | 120.1° |
| C11 | C8 | C7 | 120.7° | 119.8° |
| C8 | C11 | H11 | 120.2° | 119.9° |
| F9 | C8 | C7 | 119.8° | 120.1° |
| C8 | C7 | C5 | 122.7° | 120.2° |
| C7 | C5 | O6 | 115.6° | 120.0° |
| C7 | C5 | N4 | 118.3° | 120.0° |
| O6 | C5 | N4 | 126.0° | 120.0° |
| C5 | N4 | C3 | 124.3° | 120.0° |
| C5 | N4 | H4 | 117.8° | 120.0° |
| N4 | C3 | B | 110.4° | 109.5° |
| C3 | N4 | H4 | 117.9° | 120.0° |
| N4 | C3 | H31C | 109.2° | 109.5° |
| N4 | C3 | H32C | 108.9° | 109.5° |
| C3 | B | O1 | 113.4° | 109.5° |
| C3 | B | O2 | 111.2° | 109.4° |
| C3 | B | OXT | 102.7° | 109.4° |
| B | C3 | H31C | 109.2° | 109.5° |
| B | C3 | H32C | 108.9° | 109.5° |
| O1 | B | O2 | 111.8° | 109.5° |
| O1 | B | OXT | 111.1° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| O2 | B | OXT | 106.0° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| B | OXT | HXT | 109.5° | 114.0° |
| H31C | C3 | H32C | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C14 | C13 | C7 | 176.0° | 179.7° |
| F15 | C14 | C13 | C12 | 179.6° | 180.0° |
| F15 | C14 | C7 | C8 | 178.1° | 179.8° |
| F15 | C14 | C7 | C5 | 7.7° | 0.0° |
| F15 | C14 | C13 | H13 | 0.5° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.2° | 0.0° |
| C13 | C14 | C7 | C8 | 5.6° | 0.6° |
| C13 | C14 | C7 | C5 | 176.1° | 179.7° |
| C14 | C13 | C12 | H12 | 178.8° | 179.9° |
| C7 | C14 | C13 | C12 | 3.5° | 0.3° |
| C14 | C7 | C8 | C11 | 5.5° | 0.5° |
| C14 | C7 | C8 | F9 | 177.7° | 179.7° |
| C14 | C7 | C8 | C5 | 169.9° | 179.7° |
| C14 | C7 | C5 | O6 | 46.0° | 90.0° |
| C14 | C7 | C5 | N4 | 132.0° | 90.0° |
| C7 | C14 | C13 | H13 | 176.5° | 179.8° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 0.9° | 0.0° |
| C13 | C12 | C11 | H11 | 179.1° | 180.0° |
| C12 | C11 | C8 | H11 | 180.0° | 180.0° |
| C12 | C11 | C8 | F9 | 179.9° | 180.0° |
| C12 | C11 | C8 | C7 | 3.0° | 0.2° |
| C11 | C12 | C13 | H13 | 178.8° | 180.0° |
| C11 | C8 | F9 | C7 | 176.9° | 179.8° |
| C11 | C8 | C7 | C5 | 175.3° | 179.8° |
| C8 | C11 | C12 | H12 | 179.1° | 180.0° |
| F9 | C8 | C7 | C5 | 7.8° | 0.0° |
| F9 | C8 | C11 | H11 | 0.1° | 0.0° |
| C8 | C7 | C5 | O6 | 124.2° | 89.7° |
| C8 | C7 | C5 | N4 | 57.8° | 90.3° |
| C7 | C8 | C11 | H11 | 177.0° | 179.8° |
| C7 | C5 | O6 | N4 | 177.8° | 180.0° |
| C7 | C5 | N4 | C3 | 175.3° | 180.0° |
| C7 | C5 | N4 | H4 | 4.8° | 0.0° |
| O6 | C5 | N4 | C3 | 7.0° | 0.0° |
| O6 | C5 | N4 | H4 | 173.0° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | B | 147.6° | 95.0° |
| C5 | N4 | C3 | H31C | 92.4° | 145.0° |
| C5 | N4 | C3 | H32C | 28.0° | 25.0° |
| N4 | C3 | B | H31C | 120.0° | 120.0° |
| N4 | C3 | B | H32C | 119.6° | 120.0° |
| N4 | C3 | B | O1 | 45.1° | 60.0° |
| N4 | C3 | B | O2 | 172.1° | 180.0° |
| N4 | C3 | B | OXT | 74.8° | 60.0° |
| N4 | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | B | O1 | O2 | 126.7° | 120.0° |
| C3 | B | O1 | OXT | 115.1° | 120.0° |
| C3 | B | O2 | OXT | 110.9° | 119.9° |
| B | C3 | N4 | H4 | 32.4° | 85.0° |
| B | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | B | O1 | H1 | 166.5° | 60.0° |
| C3 | B | O2 | H2 | 65.0° | 60.1° |
| C3 | B | OXT | HXT | 112.5° | 180.0° |
| O1 | B | O2 | OXT | 121.2° | 120.0° |
| O1 | B | C3 | H31C | 165.1° | 60.0° |
| O1 | B | C3 | H32C | 74.5° | 180.0° |
| O1 | B | O2 | H2 | 62.8° | 179.9° |
| O1 | B | OXT | HXT | 126.0° | 60.0° |
| O2 | B | C3 | H31C | 67.9° | 60.0° |
| O2 | B | C3 | H32C | 52.5° | 60.0° |
| O2 | B | O1 | H1 | 39.9° | 180.0° |
| O2 | B | OXT | HXT | 4.2° | 60.1° |
| OXT | B | C3 | H31C | 45.2° | 180.0° |
| OXT | B | C3 | H32C | 165.6° | 60.0° |
| OXT | B | O1 | H1 | 78.4° | 60.0° |
| OXT | B | O2 | H2 | 176.0° | 59.9° |
| H13 | C13 | C12 | H12 | 1.2° | 0.0° |
| H12 | C12 | C11 | H11 | 0.9° | 0.0° |
| H4 | N4 | C3 | H31C | 87.6° | 35.0° |
| H4 | N4 | C3 | H32C | 152.0° | 155.0° |
