ZA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N4 | sing | 1.35Å | 1.38Å | |
| C5 | C7 | sing | 1.48Å | 1.53Å | |
| N4 | C3 | sing | 1.47Å | 1.36Å | |
| C3 | B | sing | 1.60Å | 1.57Å | |
| B | O2 | sing | 1.37Å | 1.54Å | |
| B | O1 | sing | 1.37Å | 1.54Å | |
| B | OXT | sing | 1.37Å | 1.54Å | |
| C7 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.48Å | 1.45Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | O16 | sing | 1.22Å | 1.46Å | |
| N15 | O17 | doub | 1.22Å | 1.47Å | |
| C8 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 124.6° | 120.0° |
| O6 | C5 | C7 | 118.1° | 120.0° |
| N4 | C5 | C7 | 116.5° | 120.0° |
| C5 | N4 | C3 | 131.5° | 120.0° |
| C5 | N4 | H4 | 114.3° | 120.0° |
| C5 | C7 | C14 | 121.1° | 120.2° |
| C5 | C7 | C8 | 116.8° | 120.2° |
| N4 | C3 | B | 112.9° | 109.5° |
| C3 | N4 | H4 | 114.3° | 120.0° |
| N4 | C3 | H31C | 108.4° | 109.5° |
| N4 | C3 | H32C | 107.6° | 109.5° |
| C3 | B | O2 | 108.7° | 109.5° |
| C3 | B | O1 | 111.5° | 109.5° |
| C3 | B | OXT | 94.7° | 109.5° |
| B | C3 | H31C | 108.3° | 109.4° |
| B | C3 | H32C | 107.6° | 109.5° |
| O2 | B | O1 | 111.5° | 109.5° |
| O2 | B | OXT | 103.9° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| O1 | B | OXT | 124.8° | 109.4° |
| B | O1 | H1 | 109.5° | 114.0° |
| B | OXT | HXT | 109.5° | 114.0° |
| C14 | C7 | C8 | 118.2° | 119.7° |
| C7 | C14 | N15 | 121.0° | 120.1° |
| C7 | C14 | C13 | 119.4° | 119.8° |
| C7 | C8 | C11 | 120.1° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| N15 | C14 | C13 | 118.4° | 120.1° |
| C14 | N15 | O16 | 135.2° | 120.0° |
| C14 | N15 | O17 | 124.3° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.1° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| O16 | N15 | O17 | 100.5° | 120.0° |
| C8 | C11 | C12 | 120.1° | 120.1° |
| C11 | C8 | H8 | 119.9° | 120.1° |
| C8 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | C13 | 118.9° | 120.3° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.5° | 119.8° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C13 | C12 | H12 | 120.5° | 119.9° |
| H31C | C3 | H32C | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 169.7° | 179.7° |
| O6 | C5 | N4 | C3 | 16.8° | 0.0° |
| O6 | C5 | C7 | C14 | 32.6° | 55.4° |
| O6 | C5 | C7 | C8 | 125.1° | 124.8° |
| O6 | C5 | N4 | H4 | 163.2° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | B | 142.4° | 95.0° |
| N4 | C5 | C7 | C14 | 137.8° | 124.8° |
| N4 | C5 | C7 | C8 | 64.6° | 54.9° |
| C5 | N4 | C3 | H31C | 97.6° | 145.0° |
| C5 | N4 | C3 | H32C | 23.9° | 25.0° |
| C7 | C5 | N4 | C3 | 173.5° | 179.7° |
| C5 | C7 | C14 | C8 | 157.3° | 179.7° |
| C5 | C7 | C14 | N15 | 17.3° | 0.0° |
| C5 | C7 | C14 | C13 | 175.3° | 180.0° |
| C5 | C7 | C8 | C11 | 175.8° | 180.0° |
| C7 | C5 | N4 | H4 | 6.5° | 0.3° |
| C5 | C7 | C8 | H8 | 4.3° | 0.0° |
| N4 | C3 | B | H31C | 120.0° | 120.0° |
| N4 | C3 | B | H32C | 118.5° | 120.0° |
| N4 | C3 | B | O2 | 171.1° | 60.0° |
| N4 | C3 | B | O1 | 47.7° | 180.0° |
| N4 | C3 | B | OXT | 82.6° | 60.0° |
| N4 | C3 | H31C | H32C | 118.6° | 120.0° |
| C3 | B | O2 | O1 | 123.3° | 120.1° |
| C3 | B | O2 | OXT | 99.9° | 120.0° |
| C3 | B | O1 | OXT | 112.3° | 120.0° |
| B | C3 | N4 | H4 | 37.6° | 85.0° |
| B | C3 | H31C | H32C | 118.6° | 120.0° |
| C3 | B | O2 | H2 | 68.7° | 180.0° |
| C3 | B | O1 | H1 | 13.4° | 60.0° |
| C3 | B | OXT | HXT | 112.2° | 60.0° |
| O2 | B | O1 | OXT | 126.1° | 119.9° |
| O2 | B | C3 | H31C | 68.9° | 60.0° |
| O2 | B | C3 | H32C | 52.5° | 180.0° |
| O2 | B | O1 | H1 | 135.1° | 60.0° |
| O2 | B | OXT | HXT | 1.7° | 60.0° |
| O1 | B | C3 | H31C | 167.8° | 60.0° |
| O1 | B | C3 | H32C | 70.8° | 60.0° |
| O1 | B | O2 | H2 | 54.6° | 60.0° |
| O1 | B | OXT | HXT | 127.6° | 179.9° |
| OXT | B | C3 | H31C | 37.4° | 180.0° |
| OXT | B | C3 | H32C | 158.9° | 60.0° |
| OXT | B | O2 | H2 | 168.6° | 60.0° |
| OXT | B | O1 | H1 | 98.9° | 180.0° |
| C7 | C14 | N15 | C13 | 167.5° | 180.0° |
| C7 | C14 | N15 | O16 | 21.6° | 173.5° |
| C7 | C14 | N15 | O17 | 159.6° | 6.5° |
| C14 | C7 | C8 | C11 | 17.4° | 0.3° |
| C7 | C14 | C13 | C12 | 10.1° | 0.0° |
| C14 | C7 | C8 | H8 | 162.6° | 179.7° |
| C7 | C14 | C13 | H13 | 169.9° | 180.0° |
| C8 | C7 | C14 | N15 | 174.7° | 179.7° |
| C8 | C7 | C14 | C13 | 18.0° | 0.2° |
| C7 | C8 | C11 | H8 | 180.0° | 180.0° |
| C7 | C8 | C11 | C12 | 8.9° | 0.0° |
| C7 | C8 | C11 | H11 | 171.1° | 180.0° |
| C14 | N15 | O16 | O17 | 179.0° | 180.0° |
| N15 | C14 | C13 | C12 | 177.8° | 180.0° |
| N15 | C14 | C13 | H13 | 2.3° | 0.0° |
| C13 | C14 | N15 | O16 | 145.9° | 6.5° |
| C13 | C14 | N15 | O17 | 32.9° | 173.5° |
| C14 | C13 | C12 | C11 | 1.3° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 178.7° | 180.0° |
| C8 | C11 | C12 | H11 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.6° | 0.3° |
| C8 | C11 | C12 | H12 | 179.4° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C8 | H8 | 171.2° | 180.0° |
| C11 | C12 | C13 | H13 | 178.7° | 179.8° |
| C13 | C12 | C11 | H11 | 179.3° | 179.7° |
| H4 | N4 | C3 | H31C | 82.4° | 35.0° |
| H4 | N4 | C3 | H32C | 156.1° | 155.0° |
| H8 | C8 | C11 | H11 | 8.9° | 0.0° |
| H13 | C13 | C12 | H12 | 1.3° | 0.1° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
