ZYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.52Å | |
| C6 | N | sing | 1.39Å | 1.42Å | |
| C6 | N1 | doub | 1.30Å | 1.42Å | |
| N1 | O | sing | 1.42Å | 1.37Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| O | HB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2 | C1 | 120.4° | 119.9° |
| F | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.2° |
| C2 | C1 | C | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C1 | C | C5 | 120.0° | 119.9° |
| C | C1 | H1 | 120.0° | 119.9° |
| C1 | C | H | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C | 119.9° | 119.7° |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C | C5 | C6 | 120.5° | 120.1° |
| C5 | C | H | 120.0° | 120.0° |
| C5 | C6 | N | 110.2° | 120.0° |
| C5 | C6 | N1 | 112.3° | 120.0° |
| N | C6 | N1 | 111.3° | 120.0° |
| C6 | N | HN1 | 120.0° | 120.0° |
| C6 | N | HN2 | 120.0° | 120.0° |
| C6 | N1 | O | 109.0° | 120.0° |
| N1 | O | HB | 109.5° | 114.0° |
| HN1 | N | HN2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2 | C1 | C3 | 180.0° | 179.8° |
| F | C2 | C1 | C | 180.0° | 180.0° |
| F | C2 | C3 | C4 | 179.9° | 180.0° |
| F | C2 | C1 | H1 | 0.0° | 0.0° |
| F | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.2° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C | H | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C1 | C | C5 | C4 | 0.3° | 0.2° |
| C1 | C | C5 | H | 180.0° | 180.0° |
| C1 | C | C5 | C6 | 179.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 0.4° | 0.2° |
| C3 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C5 | C | C6 | 178.7° | 179.8° |
| C4 | C5 | C6 | N | 171.3° | 180.0° |
| C4 | C5 | C6 | N1 | 64.0° | 0.1° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C | H | 179.7° | 179.8° |
| C | C5 | C6 | N | 7.4° | 0.3° |
| C | C5 | C6 | N1 | 117.3° | 179.7° |
| C5 | C | C1 | H1 | 179.8° | 180.0° |
| C | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | C6 | N | N1 | 125.2° | 180.0° |
| C5 | C6 | N1 | O | 156.5° | 180.0° |
| C6 | C5 | C | H | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 0.9° | 0.1° |
| C5 | C6 | N | HN1 | 125.2° | 0.0° |
| C5 | C6 | N | HN2 | 54.8° | 179.9° |
| N | C6 | N1 | O | 79.5° | 0.0° |
| C6 | N | HN1 | HN2 | 180.0° | 179.9° |
| N1 | C6 | N | HN1 | 0.0° | 180.0° |
| N1 | C6 | N | HN2 | 180.0° | 0.1° |
| C6 | N1 | O | HB | 180.0° | 180.0° |
| H1 | C1 | C | H | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
