YBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.67Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C1 | N3 | doub | 1.30Å | 1.31Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.26Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.4° | 120.1° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C6 | C5 | H2 | 119.5° | 120.1° |
| C5 | C6 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.3° |
| C7 | C6 | H3 | 120.3° | 119.9° |
| C6 | C7 | H4 | 120.0° | 119.9° |
| C5 | C4 | C3 | 118.1° | 120.1° |
| C5 | C4 | C9 | 119.2° | 119.7° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.1° |
| C8 | C7 | H4 | 120.0° | 119.8° |
| C7 | C8 | H5 | 119.2° | 120.0° |
| C3 | S1 | C2 | 87.9° | 89.5° |
| S1 | C3 | C4 | 115.4° | 125.6° |
| S1 | C3 | N2 | 114.8° | 108.9° |
| S1 | C2 | C1 | 111.3° | 126.1° |
| S1 | C2 | N1 | 113.8° | 107.7° |
| C3 | C4 | C9 | 122.5° | 120.2° |
| C4 | C3 | N2 | 129.8° | 125.5° |
| C4 | C9 | C8 | 118.8° | 119.9° |
| C4 | C9 | H6 | 120.6° | 120.1° |
| C2 | C1 | N3 | 121.6° | 120.0° |
| C1 | C2 | N1 | 134.9° | 126.1° |
| C2 | C1 | H1 | 119.2° | 120.0° |
| N3 | C1 | H1 | 119.2° | 120.0° |
| C1 | N3 | H7 | 112.0° | 120.0° |
| C9 | C8 | H5 | 119.2° | 119.9° |
| C8 | C9 | H6 | 120.6° | 120.0° |
| C3 | N2 | N1 | 112.5° | 117.6° |
| C2 | N1 | N2 | 110.4° | 116.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 177.4° | 180.0° |
| C6 | C5 | C4 | C9 | 2.6° | 0.2° |
| C5 | C6 | C7 | H4 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 1.4° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.3° |
| C7 | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C5 | C4 | C3 | S1 | 21.7° | 0.5° |
| C5 | C4 | C3 | C9 | 174.6° | 179.8° |
| C5 | C4 | C9 | C8 | 2.6° | 0.5° |
| C5 | C4 | C3 | N2 | 157.7° | 179.8° |
| C4 | C5 | C6 | H3 | 178.6° | 179.9° |
| C5 | C4 | C9 | H6 | 177.3° | 179.7° |
| C7 | C8 | C9 | C4 | 1.6° | 0.6° |
| C7 | C8 | C9 | H5 | 180.0° | 179.7° |
| C8 | C7 | C6 | H3 | 179.7° | 180.0° |
| C7 | C8 | C9 | H6 | 178.4° | 179.7° |
| S1 | C3 | C4 | N2 | 179.4° | 179.7° |
| S1 | C3 | C4 | C9 | 152.9° | 179.7° |
| C3 | S1 | C2 | C1 | 173.1° | 180.0° |
| C3 | S1 | C2 | N1 | 5.7° | 0.3° |
| S1 | C3 | N2 | N1 | 7.7° | 0.3° |
| C2 | S1 | C3 | C4 | 171.9° | 179.9° |
| S1 | C2 | C1 | N1 | 178.5° | 179.6° |
| S1 | C2 | C1 | N3 | 133.3° | 179.7° |
| C2 | S1 | C3 | N2 | 7.6° | 0.3° |
| S1 | C2 | N1 | N2 | 2.6° | 0.2° |
| S1 | C2 | C1 | H1 | 46.7° | 0.6° |
| C3 | C4 | C9 | C8 | 177.2° | 179.7° |
| C4 | C3 | N2 | N1 | 171.7° | 179.9° |
| C3 | C4 | C5 | H2 | 2.6° | 0.1° |
| C3 | C4 | C9 | H6 | 2.8° | 0.1° |
| C4 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C4 | C3 | N2 | 27.7° | 0.0° |
| C9 | C4 | C5 | H2 | 177.4° | 179.8° |
| C4 | C9 | C8 | H5 | 178.4° | 179.8° |
| C2 | C1 | N3 | H1 | 180.0° | 179.7° |
| C1 | C2 | N1 | N2 | 175.8° | 179.9° |
| C2 | C1 | N3 | H7 | 180.0° | 180.0° |
| N3 | C1 | C2 | N1 | 48.3° | 0.1° |
| C9 | C8 | C7 | H4 | 179.6° | 179.7° |
| C3 | N2 | N1 | C2 | 3.1° | 0.0° |
| N1 | C2 | C1 | H1 | 131.7° | 179.8° |
| H1 | C1 | N3 | H7 | 0.0° | 0.2° |
| H2 | C5 | C6 | H3 | 1.4° | 0.0° |
| H3 | C6 | C7 | H4 | 0.3° | 0.0° |
| H4 | C7 | C8 | H5 | 0.4° | 0.1° |
| H5 | C8 | C9 | H6 | 1.6° | 0.0° |
