WZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C5 | sing | 1.35Å | 1.32Å | |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| N2 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.34Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.39Å | 1.37Å | |
| N4 | C7 | sing | 1.46Å | 1.44Å | |
| N4 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C10 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C5 | O1 | 123.7° | 119.9° |
| N3 | C5 | C4 | 115.9° | 120.0° |
| C5 | N3 | H3 | 120.0° | 120.0° |
| C5 | N3 | H4 | 120.0° | 119.9° |
| O1 | C5 | C4 | 120.4° | 120.0° |
| C5 | C4 | N2 | 116.9° | 120.1° |
| C5 | C4 | C1 | 121.2° | 120.1° |
| C4 | N2 | N1 | 119.8° | 122.1° |
| N2 | C4 | C1 | 121.9° | 119.8° |
| N2 | N1 | C3 | 120.0° | 122.1° |
| C4 | C1 | C2 | 118.2° | 118.0° |
| C4 | C1 | H1 | 120.9° | 121.0° |
| N1 | C3 | C2 | 121.9° | 119.9° |
| N1 | C3 | N4 | 117.6° | 120.0° |
| C1 | C2 | C3 | 118.2° | 118.0° |
| C2 | C1 | H1 | 120.9° | 121.0° |
| C1 | C2 | H2 | 120.9° | 121.0° |
| C2 | C3 | N4 | 120.4° | 120.0° |
| C3 | C2 | H2 | 120.9° | 121.0° |
| C3 | N4 | C7 | 122.5° | 120.0° |
| C3 | N4 | C6 | 122.1° | 120.0° |
| C7 | N4 | C6 | 115.2° | 120.0° |
| N4 | C7 | C10 | 114.9° | 113.6° |
| N4 | C7 | C8 | 125.2° | 113.6° |
| N4 | C7 | H8 | 109.7° | 112.9° |
| N4 | C6 | H5 | 109.5° | 109.4° |
| N4 | C6 | H6 | 109.5° | 109.4° |
| N4 | C6 | H7 | 109.5° | 109.5° |
| C10 | C7 | C8 | 87.7° | 87.1° |
| C7 | C10 | C9 | 87.1° | 87.1° |
| C10 | C7 | H8 | 108.3° | 113.6° |
| C7 | C10 | H13 | 114.7° | 113.6° |
| C7 | C10 | H14 | 114.7° | 113.6° |
| C7 | C8 | C9 | 87.8° | 87.1° |
| C8 | C7 | H8 | 108.6° | 113.7° |
| C7 | C8 | H10 | 114.6° | 113.6° |
| C7 | C8 | H9 | 114.6° | 113.6° |
| C10 | C9 | C8 | 88.0° | 87.1° |
| C10 | C9 | H12 | 114.5° | 113.6° |
| C10 | C9 | H11 | 114.5° | 113.7° |
| C9 | C10 | H13 | 114.7° | 113.6° |
| C9 | C10 | H14 | 114.7° | 113.6° |
| C9 | C8 | H10 | 114.6° | 113.6° |
| C9 | C8 | H9 | 114.6° | 113.7° |
| C8 | C9 | H12 | 114.5° | 113.6° |
| C8 | C9 | H11 | 114.5° | 113.6° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.4° | 112.9° |
| H12 | C9 | H11 | 109.5° | 112.8° |
| H13 | C10 | H14 | 109.5° | 112.9° |
| H3 | N3 | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C5 | O1 | C4 | 178.4° | 179.9° |
| N3 | C5 | C4 | N2 | 1.3° | 0.3° |
| N3 | C5 | C4 | C1 | 179.2° | 180.0° |
| C5 | N3 | H3 | H4 | 180.0° | 180.0° |
| O1 | C5 | C4 | N2 | 177.2° | 179.7° |
| O1 | C5 | C4 | C1 | 2.2° | 0.1° |
| O1 | C5 | N3 | H3 | 0.0° | 0.0° |
| O1 | C5 | N3 | H4 | 180.0° | 180.0° |
| C5 | C4 | N2 | C1 | 179.4° | 179.7° |
| C5 | C4 | N2 | N1 | 179.5° | 179.7° |
| C5 | C4 | C1 | C2 | 179.6° | 180.0° |
| C4 | C5 | N3 | H3 | 178.5° | 180.0° |
| C4 | C5 | N3 | H4 | 1.5° | 0.0° |
| C5 | C4 | C1 | H1 | 0.4° | 0.1° |
| C4 | N2 | N1 | C3 | 0.5° | 0.5° |
| N2 | C4 | C1 | C2 | 0.1° | 0.3° |
| N2 | C4 | C1 | H1 | 179.8° | 179.8° |
| N1 | N2 | C4 | C1 | 0.1° | 0.0° |
| N2 | N1 | C3 | C2 | 1.0° | 0.8° |
| N2 | N1 | C3 | N4 | 180.0° | 180.0° |
| C4 | C1 | C2 | H1 | 180.0° | 180.0° |
| C4 | C1 | C2 | C3 | 0.6° | 0.0° |
| C4 | C1 | C2 | H2 | 179.4° | 179.5° |
| N1 | C3 | C2 | C1 | 1.0° | 0.5° |
| N1 | C3 | C2 | N4 | 179.0° | 179.3° |
| N1 | C3 | N4 | C7 | 77.3° | 175.0° |
| N1 | C3 | N4 | C6 | 97.2° | 5.0° |
| N1 | C3 | C2 | H2 | 179.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | N4 | 180.0° | 179.7° |
| C2 | C3 | N4 | C7 | 101.8° | 5.8° |
| C2 | C3 | N4 | C6 | 83.8° | 174.2° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C3 | N4 | C7 | C6 | 174.8° | 180.0° |
| C3 | N4 | C7 | C10 | 32.3° | 120.0° |
| C3 | N4 | C7 | C8 | 138.2° | 142.5° |
| C3 | N4 | C6 | H5 | 180.0° | 90.0° |
| C3 | N4 | C6 | H6 | 60.0° | 150.0° |
| C3 | N4 | C6 | H7 | 60.0° | 30.0° |
| C3 | N4 | C7 | H8 | 89.9° | 11.2° |
| N4 | C3 | C2 | H2 | 0.0° | 0.8° |
| N4 | C7 | C10 | C8 | 128.1° | 114.6° |
| N4 | C7 | C10 | H8 | 123.1° | 130.8° |
| N4 | C7 | C8 | H8 | 132.3° | 130.9° |
| N4 | C7 | C10 | C9 | 151.1° | 89.1° |
| N4 | C7 | C8 | C9 | 142.0° | 89.1° |
| C7 | N4 | C6 | H5 | 5.2° | 90.0° |
| C7 | N4 | C6 | H6 | 114.9° | 29.9° |
| C7 | N4 | C6 | H7 | 125.1° | 150.0° |
| N4 | C7 | C8 | H10 | 101.8° | 156.4° |
| N4 | C7 | C8 | H9 | 25.9° | 25.5° |
| N4 | C7 | C10 | H13 | 35.1° | 25.4° |
| N4 | C7 | C10 | H14 | 93.0° | 156.3° |
| C6 | N4 | C7 | C10 | 152.8° | 60.1° |
| C6 | N4 | C7 | C8 | 46.9° | 37.5° |
| N4 | C6 | H5 | H6 | 120.0° | 119.9° |
| N4 | C6 | H5 | H7 | 120.0° | 120.0° |
| N4 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | N4 | C7 | H8 | 84.9° | 168.8° |
| C10 | C7 | C8 | H8 | 108.6° | 114.5° |
| C7 | C10 | C9 | H13 | 116.0° | 114.6° |
| C7 | C10 | C9 | H14 | 116.0° | 114.5° |
| C10 | C7 | C8 | C9 | 22.9° | 25.4° |
| C10 | C7 | C8 | H10 | 139.0° | 89.1° |
| C10 | C7 | C8 | H9 | 93.2° | 140.1° |
| C7 | C10 | C9 | H12 | 138.9° | 140.0° |
| C7 | C10 | C9 | H11 | 93.3° | 89.1° |
| C7 | C10 | H13 | H14 | 130.7° | 131.3° |
| C7 | C8 | C9 | H10 | 116.1° | 114.5° |
| C7 | C8 | C9 | H9 | 116.1° | 114.5° |
| C7 | C8 | H10 | H9 | 130.3° | 131.2° |
| C7 | C8 | C9 | H12 | 139.2° | 140.0° |
| C7 | C8 | C9 | H11 | 93.0° | 89.2° |
| C8 | C7 | C10 | H13 | 93.0° | 140.0° |
| C8 | C7 | C10 | H14 | 138.9° | 89.1° |
| C10 | C9 | C8 | H12 | 116.1° | 114.6° |
| C10 | C9 | C8 | H11 | 116.1° | 114.6° |
| C9 | C10 | C7 | H8 | 85.9° | 140.0° |
| C10 | C9 | C8 | H10 | 139.2° | 89.1° |
| C10 | C9 | C8 | H9 | 93.0° | 140.0° |
| C10 | C9 | H12 | H11 | 130.2° | 131.3° |
| C9 | C10 | H13 | H14 | 130.6° | 131.3° |
| C9 | C8 | C7 | H8 | 85.7° | 139.9° |
| C9 | C8 | H10 | H9 | 130.3° | 131.3° |
| C8 | C9 | H12 | H11 | 130.3° | 131.2° |
| C8 | C9 | C10 | H13 | 93.2° | 140.0° |
| C8 | C9 | C10 | H14 | 138.8° | 89.1° |
| H5 | C6 | H6 | H7 | 120.0° | 120.1° |
| H8 | C7 | C8 | H10 | 30.5° | 25.4° |
| H8 | C7 | C8 | H9 | 158.2° | 105.4° |
| H8 | C7 | C10 | H13 | 158.2° | 105.4° |
| H8 | C7 | C10 | H14 | 30.1° | 25.5° |
| H10 | C8 | C9 | H12 | 104.6° | 25.5° |
| H10 | C8 | C9 | H11 | 23.1° | 156.3° |
| H9 | C8 | C9 | H12 | 23.1° | 105.4° |
| H9 | C8 | C9 | H11 | 150.9° | 25.3° |
| H12 | C9 | C10 | H13 | 23.0° | 105.5° |
| H12 | C9 | C10 | H14 | 105.1° | 25.4° |
| H11 | C9 | C10 | H13 | 150.7° | 25.4° |
| H11 | C9 | C10 | H14 | 22.6° | 156.3° |
| H1 | C1 | C2 | H2 | 0.6° | 0.5° |
