SZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.40Å | |
| N | C | sing | 1.35Å | 1.36Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| O2 | C9 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 123.7° | 120.8° |
| C5 | C4 | C3 | 118.2° | 119.3° |
| C5 | C4 | H1 | 120.9° | 120.4° |
| C4 | C5 | H2 | 118.1° | 119.6° |
| C5 | N1 | C1 | 117.5° | 121.7° |
| N1 | C5 | H2 | 118.1° | 119.5° |
| C4 | C3 | C2 | 120.0° | 118.5° |
| C3 | C4 | H1 | 120.9° | 120.3° |
| C4 | C3 | H10 | 120.0° | 120.8° |
| N1 | C1 | C2 | 122.7° | 120.6° |
| N1 | C1 | N | 113.5° | 119.7° |
| C3 | C2 | C1 | 117.8° | 119.1° |
| C3 | C2 | H9 | 121.1° | 120.4° |
| C2 | C3 | H10 | 120.0° | 120.7° |
| C2 | C1 | N | 123.4° | 119.7° |
| C1 | C2 | H9 | 121.1° | 120.5° |
| C1 | N | C | 128.8° | 120.0° |
| C1 | N | H8 | 115.6° | 120.0° |
| N | C | O | 124.6° | 120.0° |
| N | C | C6 | 115.7° | 120.0° |
| C | N | H8 | 115.6° | 120.0° |
| O | C | C6 | 119.7° | 120.0° |
| C | C6 | C7 | 112.8° | 109.6° |
| C | C6 | O2 | 109.3° | 109.5° |
| C | C6 | H3 | 108.0° | 109.5° |
| C6 | C7 | O1 | 110.3° | 109.1° |
| C7 | C6 | O2 | 109.5° | 109.2° |
| C7 | C6 | H3 | 108.1° | 109.5° |
| C6 | C7 | H4 | 109.3° | 109.5° |
| C6 | C7 | H5 | 109.3° | 109.5° |
| C7 | O1 | C8 | 110.2° | 113.6° |
| O1 | C7 | H4 | 109.3° | 109.5° |
| O1 | C7 | H5 | 109.3° | 109.6° |
| C6 | O2 | C9 | 110.9° | 113.6° |
| O2 | C6 | H3 | 109.1° | 109.6° |
| O1 | C8 | C9 | 111.6° | 109.1° |
| O1 | C8 | H6 | 109.0° | 109.5° |
| O1 | C8 | H7 | 108.9° | 109.6° |
| O2 | C9 | C8 | 110.1° | 109.1° |
| O2 | C9 | H11 | 109.3° | 109.6° |
| O2 | C9 | H12 | 109.3° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C9 | C8 | H7 | 109.0° | 109.5° |
| C8 | C9 | H11 | 109.3° | 109.5° |
| C8 | C9 | H12 | 109.3° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | N1 | C1 | 0.5° | 0.1° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H10 | 179.3° | 180.0° |
| N1 | C5 | C4 | C3 | 0.6° | 0.1° |
| C5 | N1 | C1 | C2 | 1.6° | 0.1° |
| C5 | N1 | C1 | N | 171.7° | 180.0° |
| N1 | C5 | C4 | H1 | 179.4° | 180.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | C5 | H2 | 179.4° | 180.0° |
| C4 | C3 | C2 | H9 | 179.7° | 180.0° |
| N1 | C1 | C2 | C3 | 1.5° | 0.1° |
| N1 | C1 | C2 | N | 172.7° | 179.9° |
| N1 | C1 | N | C | 156.2° | 5.0° |
| C1 | N1 | C5 | H2 | 179.5° | 180.0° |
| N1 | C1 | N | H8 | 23.8° | 175.0° |
| N1 | C1 | C2 | H9 | 178.5° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 171.2° | 180.0° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C2 | C1 | N | C | 30.5° | 174.9° |
| C2 | C1 | N | H8 | 149.5° | 5.1° |
| C1 | C2 | C3 | H10 | 179.7° | 180.0° |
| C1 | N | C | H8 | 180.0° | 180.0° |
| C1 | N | C | O | 2.8° | 5.1° |
| C1 | N | C | C6 | 178.4° | 174.9° |
| N | C1 | C2 | H9 | 8.8° | 0.1° |
| N | C | O | C6 | 178.8° | 180.0° |
| N | C | C6 | C7 | 28.5° | 65.3° |
| N | C | C6 | O2 | 93.6° | 175.0° |
| N | C | C6 | H3 | 147.8° | 54.9° |
| O | C | C6 | C7 | 150.4° | 114.7° |
| O | C | C6 | O2 | 87.6° | 5.0° |
| O | C | C6 | H3 | 31.0° | 125.1° |
| O | C | N | H8 | 177.2° | 174.9° |
| C | C6 | C7 | O2 | 121.9° | 119.9° |
| C | C6 | C7 | H3 | 119.3° | 120.1° |
| C | C6 | C7 | O1 | 179.2° | 175.3° |
| C | C6 | O2 | H3 | 117.9° | 120.1° |
| C | C6 | O2 | C9 | 177.5° | 178.0° |
| C | C6 | C7 | H4 | 59.1° | 64.8° |
| C | C6 | C7 | H5 | 60.7° | 55.3° |
| C6 | C | N | H8 | 1.6° | 5.1° |
| C6 | C7 | O1 | H4 | 120.1° | 119.9° |
| C6 | C7 | O1 | H5 | 120.1° | 119.9° |
| C7 | C6 | O2 | H3 | 118.1° | 119.9° |
| C6 | C7 | O1 | C8 | 58.0° | 58.0° |
| C7 | C6 | O2 | C9 | 58.4° | 58.0° |
| C6 | C7 | H4 | H5 | 119.6° | 120.2° |
| O1 | C7 | C6 | O2 | 58.9° | 55.3° |
| C7 | O1 | C8 | C9 | 57.0° | 58.0° |
| O1 | C7 | C6 | H3 | 59.9° | 64.6° |
| O1 | C7 | H4 | H5 | 119.6° | 120.2° |
| C7 | O1 | C8 | H6 | 177.3° | 61.9° |
| C7 | O1 | C8 | H7 | 63.4° | 177.9° |
| C6 | O2 | C9 | C8 | 57.0° | 58.0° |
| O2 | C6 | C7 | H4 | 179.0° | 175.2° |
| O2 | C6 | C7 | H5 | 61.2° | 64.6° |
| C6 | O2 | C9 | H11 | 177.1° | 62.0° |
| C6 | O2 | C9 | H12 | 63.1° | 177.9° |
| O1 | C8 | C9 | O2 | 56.1° | 55.3° |
| O1 | C8 | C9 | H6 | 120.4° | 119.9° |
| O1 | C8 | C9 | H7 | 120.3° | 120.0° |
| C8 | O1 | C7 | H4 | 178.1° | 177.9° |
| C8 | O1 | C7 | H5 | 62.1° | 62.0° |
| O1 | C8 | H6 | H7 | 119.0° | 120.2° |
| O1 | C8 | C9 | H11 | 176.2° | 64.6° |
| O1 | C8 | C9 | H12 | 64.0° | 175.2° |
| O2 | C9 | C8 | H11 | 120.1° | 119.9° |
| O2 | C9 | C8 | H12 | 120.1° | 119.9° |
| C9 | O2 | C6 | H3 | 59.7° | 61.9° |
| O2 | C9 | C8 | H6 | 176.4° | 64.6° |
| O2 | C9 | C8 | H7 | 64.2° | 175.3° |
| O2 | C9 | H11 | H12 | 119.7° | 120.2° |
| C9 | C8 | H6 | H7 | 119.0° | 120.1° |
| C8 | C9 | H11 | H12 | 119.7° | 120.1° |
| H1 | C4 | C5 | H2 | 0.6° | 0.0° |
| H1 | C4 | C3 | H10 | 0.7° | 0.1° |
| H3 | C6 | C7 | H4 | 60.2° | 55.3° |
| H3 | C6 | C7 | H5 | 180.0° | 175.5° |
| H6 | C8 | C9 | H11 | 63.5° | 175.5° |
| H6 | C8 | C9 | H12 | 56.4° | 55.3° |
| H7 | C8 | C9 | H11 | 55.9° | 55.4° |
| H7 | C8 | C9 | H12 | 175.7° | 64.8° |
| H9 | C2 | C3 | H10 | 0.3° | 0.1° |
