WZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O2 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C9 | C8 | 109.8° | 109.5° |
| N2 | C9 | H10 | 109.4° | 109.5° |
| N2 | C9 | H9 | 109.4° | 109.5° |
| C9 | N2 | H12 | 109.5° | 111.0° |
| C9 | N2 | H13 | 109.5° | 111.0° |
| C9 | C8 | O2 | 121.0° | 120.0° |
| C9 | C8 | N1 | 113.9° | 120.0° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| O2 | C8 | N1 | 125.1° | 120.0° |
| C8 | N1 | C6 | 128.7° | 120.0° |
| C8 | N1 | H8 | 115.6° | 120.0° |
| N1 | C6 | C5 | 122.3° | 120.0° |
| N1 | C6 | C1 | 118.7° | 120.0° |
| C6 | N1 | H8 | 115.7° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C5 | C6 | C1 | 119.0° | 120.0° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | O1 | 121.6° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | O1 | 118.8° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C3 | O1 | C7 | 118.5° | 117.0° |
| O1 | C7 | H7 | 109.5° | 109.4° |
| O1 | C7 | H5 | 109.5° | 109.5° |
| O1 | C7 | H6 | 109.5° | 109.4° |
| H7 | C7 | H5 | 109.5° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H12 | N2 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C8 | H10 | 120.1° | 120.0° |
| N2 | C9 | C8 | H9 | 120.1° | 120.0° |
| N2 | C9 | C8 | O2 | 6.9° | 0.0° |
| N2 | C9 | C8 | N1 | 174.5° | 180.0° |
| N2 | C9 | H10 | H9 | 119.8° | 120.0° |
| C9 | N2 | H12 | H13 | 120.0° | 124.0° |
| C9 | C8 | O2 | N1 | 178.4° | 180.0° |
| C9 | C8 | N1 | C6 | 166.3° | 174.7° |
| C9 | C8 | N1 | H8 | 13.7° | 5.5° |
| C8 | C9 | H10 | H9 | 119.8° | 120.0° |
| C8 | C9 | N2 | H12 | 180.0° | 56.0° |
| C8 | C9 | N2 | H13 | 60.0° | 180.0° |
| O2 | C8 | N1 | C6 | 15.2° | 5.3° |
| O2 | C8 | N1 | H8 | 164.8° | 174.5° |
| O2 | C8 | C9 | H10 | 126.9° | 120.0° |
| O2 | C8 | C9 | H9 | 113.2° | 120.0° |
| C8 | N1 | C6 | H8 | 180.0° | 179.7° |
| C8 | N1 | C6 | C5 | 8.0° | 33.3° |
| C8 | N1 | C6 | C1 | 171.9° | 146.8° |
| N1 | C8 | C9 | H10 | 54.5° | 60.0° |
| N1 | C8 | C9 | H9 | 65.4° | 60.0° |
| N1 | C6 | C5 | C1 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 180.0° | 179.9° |
| N1 | C6 | C1 | C2 | 180.0° | 180.0° |
| N1 | C6 | C5 | H4 | 0.0° | 0.0° |
| N1 | C6 | C1 | H1 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | N1 | H8 | 172.0° | 147.0° |
| C6 | C5 | C4 | H3 | 179.8° | 179.7° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | O1 | 179.9° | 179.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | N1 | H8 | 8.1° | 33.0° |
| C1 | C6 | C5 | H4 | 179.8° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | O1 | 179.7° | 179.8° |
| C4 | C3 | O1 | C7 | 0.2° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O1 | 179.8° | 179.8° |
| C2 | C3 | O1 | C7 | 179.5° | 0.3° |
| C2 | C3 | C4 | H3 | 179.8° | 179.6° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| O1 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | O1 | C7 | H7 | 180.0° | 180.0° |
| C3 | O1 | C7 | H5 | 60.0° | 60.0° |
| C3 | O1 | C7 | H6 | 60.0° | 60.0° |
| O1 | C3 | C2 | H2 | 0.2° | 0.3° |
| O1 | C7 | H7 | H5 | 120.0° | 120.0° |
| O1 | C7 | H7 | H6 | 120.0° | 119.9° |
| O1 | C7 | H5 | H6 | 120.0° | 120.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.4° |
| H7 | C7 | H5 | H6 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H10 | C9 | N2 | H12 | 60.0° | 64.0° |
| H10 | C9 | N2 | H13 | 60.1° | 60.0° |
| H9 | C9 | N2 | H12 | 59.9° | 176.0° |
| H9 | C9 | N2 | H13 | 180.0° | 60.0° |
