SZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.21Å | |
| C | N | sing | 1.47Å | 1.44Å | |
| C4 | N | sing | 1.34Å | 1.41Å | |
| C4 | C3 | sing | 1.50Å | 1.52Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C3 | N1 | sing | 1.47Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C5 | sing | 1.39Å | 1.50Å | |
| N2 | C5 | doub | 1.32Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | F | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | N | 122.1° | 118.6° |
| O | C4 | C3 | 118.8° | 118.6° |
| C | N | C4 | 119.4° | 118.5° |
| C | N | C1 | 115.2° | 118.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.5° |
| N | C4 | C3 | 119.1° | 122.7° |
| C4 | N | C1 | 120.2° | 123.0° |
| C4 | C3 | N1 | 113.0° | 110.0° |
| C4 | C3 | H8 | 108.6° | 109.4° |
| C4 | C3 | H9 | 108.6° | 109.3° |
| N | C1 | C2 | 109.9° | 110.0° |
| N | C1 | H6 | 109.4° | 109.4° |
| N | C1 | H7 | 109.4° | 109.3° |
| C3 | N1 | C2 | 116.9° | 110.2° |
| C3 | N1 | C5 | 110.9° | 111.0° |
| N1 | C3 | H8 | 108.6° | 109.4° |
| N1 | C3 | H9 | 108.6° | 109.3° |
| C1 | C2 | N1 | 111.7° | 108.7° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.8° |
| C2 | C1 | H6 | 109.4° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | N1 | C5 | 121.1° | 111.0° |
| N1 | C2 | H4 | 108.9° | 109.6° |
| N1 | C2 | H5 | 108.9° | 109.6° |
| N1 | C5 | N2 | 117.6° | 119.7° |
| N1 | C5 | C9 | 120.4° | 119.8° |
| C5 | N2 | C6 | 116.8° | 121.7° |
| N2 | C5 | C9 | 121.2° | 120.5° |
| N2 | C6 | C7 | 125.8° | 120.9° |
| N2 | C6 | H1 | 117.1° | 119.5° |
| C5 | C9 | F | 125.4° | 120.4° |
| C5 | C9 | C8 | 117.5° | 119.1° |
| C6 | C7 | C8 | 118.6° | 119.3° |
| C7 | C6 | H1 | 117.1° | 119.6° |
| C6 | C7 | H2 | 120.7° | 120.3° |
| F | C9 | C8 | 117.0° | 120.5° |
| C9 | C8 | C7 | 119.9° | 118.5° |
| C9 | C8 | H3 | 120.0° | 120.7° |
| C8 | C7 | H2 | 120.7° | 120.3° |
| C7 | C8 | H3 | 120.1° | 120.8° |
| H4 | C2 | H5 | 109.5° | 109.6° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | N | C | 6.5° | 1.7° |
| O | C4 | N | C3 | 180.0° | 179.9° |
| O | C4 | N | C1 | 146.7° | 178.3° |
| O | C4 | C3 | N1 | 156.8° | 162.8° |
| O | C4 | C3 | H8 | 82.6° | 42.6° |
| O | C4 | C3 | H9 | 36.3° | 77.1° |
| C | N | C4 | C1 | 153.2° | 180.0° |
| C | N | C4 | C3 | 173.4° | 178.4° |
| C | N | C1 | C2 | 157.6° | 161.9° |
| C | N | C1 | H6 | 82.3° | 41.6° |
| C | N | C1 | H7 | 37.6° | 78.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.1° |
| N | C | H11 | H12 | 120.0° | 120.1° |
| N | C4 | C3 | N1 | 23.2° | 17.2° |
| C4 | N | C1 | C2 | 48.1° | 18.1° |
| C4 | N | C1 | H6 | 72.0° | 138.4° |
| C4 | N | C1 | H7 | 168.1° | 102.0° |
| N | C4 | C3 | H8 | 97.3° | 137.4° |
| N | C4 | C3 | H9 | 143.7° | 102.9° |
| C4 | N | C | H10 | 180.0° | 0.0° |
| C4 | N | C | H11 | 60.0° | 120.0° |
| C4 | N | C | H12 | 60.0° | 120.0° |
| C3 | C4 | N | C1 | 33.3° | 1.6° |
| C4 | C3 | N1 | H8 | 120.5° | 120.2° |
| C4 | C3 | N1 | H9 | 120.5° | 120.1° |
| C4 | C3 | N1 | C2 | 32.0° | 50.3° |
| C4 | C3 | N1 | C5 | 176.6° | 173.6° |
| C4 | C3 | H8 | H9 | 118.4° | 119.7° |
| N | C1 | C2 | H6 | 120.1° | 120.2° |
| N | C1 | C2 | H7 | 120.0° | 120.0° |
| N | C1 | C2 | N1 | 53.8° | 50.2° |
| N | C1 | C2 | H4 | 174.2° | 69.5° |
| N | C1 | C2 | H5 | 66.5° | 170.1° |
| N | C1 | H6 | H7 | 119.8° | 119.6° |
| C1 | N | C | H10 | 25.5° | 179.9° |
| C1 | N | C | H11 | 94.5° | 60.0° |
| C1 | N | C | H12 | 145.5° | 60.0° |
| C3 | N1 | C2 | C1 | 48.9° | 69.0° |
| C3 | N1 | C2 | C5 | 140.7° | 123.3° |
| C3 | N1 | C5 | N2 | 6.9° | 123.2° |
| C3 | N1 | C5 | C9 | 176.8° | 57.1° |
| C3 | N1 | C2 | H4 | 169.2° | 50.7° |
| C3 | N1 | C2 | H5 | 71.4° | 171.0° |
| N1 | C3 | H8 | H9 | 118.4° | 119.8° |
| C1 | C2 | N1 | H4 | 120.3° | 119.7° |
| C1 | C2 | N1 | H5 | 120.3° | 120.0° |
| C1 | C2 | N1 | C5 | 170.4° | 167.7° |
| C1 | C2 | H4 | H5 | 119.0° | 120.5° |
| C2 | C1 | H6 | H7 | 119.8° | 119.8° |
| C2 | N1 | C5 | N2 | 149.7° | 0.3° |
| C2 | N1 | C5 | C9 | 40.3° | 180.0° |
| N1 | C2 | H4 | H5 | 119.0° | 120.3° |
| N1 | C2 | C1 | H6 | 66.2° | 170.5° |
| N1 | C2 | C1 | H7 | 173.9° | 69.8° |
| C2 | N1 | C3 | H8 | 88.5° | 170.4° |
| C2 | N1 | C3 | H9 | 152.5° | 69.8° |
| N1 | C5 | N2 | C9 | 169.9° | 179.7° |
| N1 | C5 | N2 | C6 | 164.9° | 180.0° |
| N1 | C5 | C9 | F | 20.5° | 0.0° |
| N1 | C5 | C9 | C8 | 163.4° | 180.0° |
| C5 | N1 | C2 | H4 | 50.0° | 72.6° |
| C5 | N1 | C2 | H5 | 69.3° | 47.7° |
| C5 | N1 | C3 | H8 | 56.0° | 66.2° |
| C5 | N1 | C3 | H9 | 62.9° | 53.6° |
| C5 | N2 | C6 | C7 | 0.8° | 0.0° |
| N2 | C5 | C9 | F | 169.9° | 179.7° |
| N2 | C5 | C9 | C8 | 6.2° | 0.3° |
| C5 | N2 | C6 | H1 | 179.2° | 179.8° |
| C6 | N2 | C5 | C9 | 5.0° | 0.3° |
| N2 | C6 | C7 | H1 | 180.0° | 179.8° |
| N2 | C6 | C7 | C8 | 2.2° | 0.3° |
| N2 | C6 | C7 | H2 | 177.9° | 179.8° |
| C5 | C9 | F | C8 | 176.1° | 180.0° |
| C5 | C9 | C8 | C7 | 3.1° | 0.0° |
| C5 | C9 | C8 | H3 | 176.9° | 179.8° |
| C6 | C7 | C8 | C9 | 0.8° | 0.3° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 179.2° | 180.0° |
| F | C9 | C8 | C7 | 173.3° | 180.0° |
| F | C9 | C8 | H3 | 6.7° | 0.2° |
| C9 | C8 | C7 | H3 | 180.0° | 179.8° |
| C9 | C8 | C7 | H2 | 179.3° | 179.8° |
| C8 | C7 | C6 | H1 | 177.9° | 180.0° |
| H1 | C6 | C7 | H2 | 2.1° | 0.0° |
| H2 | C7 | C8 | H3 | 0.7° | 0.0° |
| H4 | C2 | C1 | H6 | 54.1° | 50.7° |
| H4 | C2 | C1 | H7 | 65.8° | 170.5° |
| H5 | C2 | C1 | H6 | 173.4° | 69.6° |
| H5 | C2 | C1 | H7 | 53.6° | 50.1° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
