ZAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.50Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.41Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | C5 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.52Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.44Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | O18 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | O15 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| C14 | F16 | sing | 1.40Å | 1.40Å | |
| C14 | F17 | sing | 1.40Å | 1.38Å | |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| O18 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 120.4° | 120.2° |
| O1 | C2 | C7 | 119.8° | 120.3° |
| N3 | C2 | C7 | 119.8° | 119.5° |
| C2 | N3 | N4 | 120.1° | 121.8° |
| C2 | N3 | HN3 | 119.5° | 119.2° |
| C2 | C7 | C6 | 116.2° | 118.0° |
| C2 | C7 | H7 | 126.6° | 121.0° |
| N4 | N3 | HN3 | 120.4° | 119.1° |
| N3 | N4 | C5 | 123.8° | 122.3° |
| N4 | C5 | C6 | 117.7° | 120.3° |
| N4 | C5 | C8 | 117.7° | 119.9° |
| C6 | C5 | C8 | 124.5° | 119.9° |
| C5 | C6 | C7 | 122.4° | 118.2° |
| C5 | C6 | H6 | 124.8° | 120.9° |
| C5 | C8 | C9 | 120.9° | 120.1° |
| C5 | C8 | C13 | 122.2° | 120.0° |
| C7 | C6 | H6 | 112.8° | 120.9° |
| C6 | C7 | H7 | 117.2° | 121.1° |
| C9 | C8 | C13 | 117.0° | 119.9° |
| C8 | C9 | C10 | 121.9° | 119.9° |
| C8 | C9 | H9 | 119.4° | 120.1° |
| C8 | C13 | C12 | 121.8° | 120.0° |
| C8 | C13 | H13 | 119.7° | 120.1° |
| C10 | C9 | H9 | 118.8° | 120.0° |
| C9 | C10 | C11 | 119.8° | 119.9° |
| C9 | C10 | O18 | 122.3° | 120.0° |
| C11 | C10 | O18 | 117.9° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.1° |
| C10 | C11 | O15 | 117.6° | 119.9° |
| C10 | O18 | C19 | 127.9° | 106.8° |
| C12 | C11 | O15 | 123.8° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C11 | O15 | C14 | 130.7° | 106.8° |
| C13 | C12 | H12 | 118.8° | 120.0° |
| C12 | C13 | H13 | 118.5° | 119.9° |
| O15 | C14 | F16 | 110.2° | 109.5° |
| O15 | C14 | F17 | 112.3° | 109.5° |
| O15 | C14 | H14 | 106.6° | 109.5° |
| F16 | C14 | F17 | 107.8° | 109.5° |
| F16 | C14 | H14 | 111.0° | 109.5° |
| F17 | C14 | H14 | 109.0° | 109.4° |
| O18 | C19 | H191 | 105.8° | 109.5° |
| O18 | C19 | H192 | 127.9° | 109.5° |
| O18 | C19 | H193 | 105.7° | 109.5° |
| H191 | C19 | H192 | 105.7° | 109.4° |
| H191 | C19 | H193 | 103.6° | 109.5° |
| H192 | C19 | H193 | 105.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C7 | 180.0° | 179.9° |
| O1 | C2 | N3 | N4 | 180.0° | 180.0° |
| O1 | C2 | N3 | HN3 | 0.0° | 0.1° |
| O1 | C2 | C7 | C6 | 179.9° | 179.7° |
| O1 | C2 | C7 | H7 | 0.1° | 0.1° |
| C2 | N3 | N4 | HN3 | 180.0° | 179.8° |
| C2 | N3 | N4 | C5 | 0.1° | 0.2° |
| N3 | C2 | C7 | C6 | 0.1° | 0.1° |
| N3 | C2 | C7 | H7 | 179.9° | 180.0° |
| C7 | C2 | N3 | N4 | 0.0° | 0.2° |
| C7 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.4° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.9° | 180.0° |
| N3 | N4 | C5 | C6 | 0.1° | 0.1° |
| N3 | N4 | C5 | C8 | 179.9° | 180.0° |
| HN3 | N3 | N4 | C5 | 179.9° | 180.0° |
| N4 | C5 | C6 | C8 | 179.9° | 179.8° |
| N4 | C5 | C6 | C7 | 0.0° | 0.5° |
| N4 | C5 | C6 | H6 | 179.9° | 180.0° |
| N4 | C5 | C8 | C9 | 0.6° | 40.0° |
| N4 | C5 | C8 | C13 | 179.6° | 140.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.5° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C5 | C8 | C9 | 179.5° | 140.2° |
| C6 | C5 | C8 | C13 | 0.4° | 39.7° |
| C8 | C5 | C6 | C7 | 180.0° | 179.7° |
| C8 | C5 | C6 | H6 | 0.0° | 0.2° |
| C5 | C8 | C9 | C13 | 179.8° | 179.9° |
| C5 | C8 | C9 | C10 | 180.0° | 180.0° |
| C5 | C8 | C9 | H9 | 0.0° | 0.1° |
| C5 | C8 | C13 | C12 | 179.8° | 179.9° |
| C5 | C8 | C13 | H13 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | C10 | O18 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | H13 | 179.7° | 179.9° |
| C13 | C8 | C9 | C10 | 0.2° | 0.1° |
| C13 | C8 | C9 | H9 | 179.8° | 179.9° |
| C8 | C13 | C12 | C11 | 0.4° | 0.4° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | H12 | 179.7° | 179.9° |
| C9 | C10 | C11 | O18 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.0° | 0.6° |
| C9 | C10 | C11 | O15 | 179.6° | 180.0° |
| C9 | C10 | O18 | C19 | 0.1° | 0.0° |
| H9 | C9 | C10 | C11 | 180.0° | 179.8° |
| H9 | C9 | C10 | O18 | 0.1° | 0.0° |
| C10 | C11 | C12 | O15 | 179.5° | 179.4° |
| C10 | C11 | C12 | C13 | 0.2° | 0.6° |
| C10 | C11 | C12 | H12 | 179.8° | 179.8° |
| C10 | C11 | O15 | C14 | 179.2° | 179.4° |
| C11 | C10 | O18 | C19 | 180.0° | 179.7° |
| O18 | C10 | C11 | C12 | 180.0° | 179.7° |
| O18 | C10 | C11 | O15 | 0.5° | 0.3° |
| C10 | O18 | C19 | H191 | 54.8° | 180.0° |
| C10 | O18 | C19 | H192 | 180.0° | 60.0° |
| C10 | O18 | C19 | H193 | 54.7° | 60.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.6° |
| C11 | C12 | C13 | H13 | 179.7° | 179.7° |
| C12 | C11 | O15 | C14 | 0.3° | 0.0° |
| O15 | C11 | C12 | C13 | 179.7° | 179.9° |
| O15 | C11 | C12 | H12 | 0.3° | 0.3° |
| C11 | O15 | C14 | F16 | 61.6° | 60.0° |
| C11 | O15 | C14 | F17 | 58.6° | 60.1° |
| C11 | O15 | C14 | H14 | 177.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| O15 | C14 | F16 | F17 | 122.9° | 120.0° |
| O15 | C14 | F16 | H14 | 117.8° | 120.0° |
| O15 | C14 | F17 | H14 | 117.8° | 120.0° |
| F16 | C14 | F17 | H14 | 120.6° | 120.0° |
| O18 | C19 | H191 | H192 | 138.0° | 120.0° |
| O18 | C19 | H191 | H193 | 111.0° | 120.0° |
| O18 | C19 | H192 | H193 | 125.3° | 120.0° |
| H191 | C19 | H192 | H193 | 109.5° | 120.0° |
