W17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.48Å | |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | N | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C1 | 112.1° | 108.0° |
| C2 | N1 | N2 | 104.4° | 108.9° |
| N1 | C2 | H6 | 124.0° | 126.0° |
| C2 | C1 | C | 129.7° | 126.4° |
| C2 | C1 | C5 | 104.2° | 107.1° |
| C1 | C2 | H6 | 123.9° | 126.0° |
| O | C | C1 | 118.1° | 119.9° |
| O | C | N | 124.5° | 120.0° |
| N1 | N2 | C5 | 112.5° | 108.5° |
| N1 | N2 | C3 | 119.5° | 125.8° |
| C | C1 | C5 | 126.0° | 126.5° |
| C1 | C | N | 117.4° | 120.0° |
| C1 | C5 | N2 | 106.7° | 107.5° |
| C1 | C5 | H3 | 126.6° | 126.2° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C5 | N2 | C3 | 128.0° | 125.7° |
| N2 | C5 | H3 | 126.6° | 126.3° |
| N2 | C3 | C4 | 111.1° | 109.4° |
| N2 | C3 | H7 | 109.1° | 109.5° |
| N2 | C3 | H8 | 109.1° | 109.5° |
| C3 | C4 | O1 | 111.1° | 109.5° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.4° |
| C4 | C3 | H7 | 109.0° | 109.4° |
| C4 | C3 | H8 | 109.1° | 109.5° |
| O1 | C4 | H1 | 109.1° | 109.5° |
| O1 | C4 | H2 | 109.1° | 109.5° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | N | H5 | 120.0° | 120.0° |
| H7 | C3 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | H6 | 180.0° | 179.9° |
| N1 | C2 | C1 | C | 175.8° | 180.0° |
| N1 | C2 | C1 | C5 | 1.1° | 0.0° |
| C2 | N1 | N2 | C5 | 1.0° | 0.0° |
| C2 | N1 | N2 | C3 | 178.8° | 180.0° |
| C2 | C1 | C | O | 14.4° | 180.0° |
| C1 | C2 | N1 | N2 | 1.3° | 0.0° |
| C2 | C1 | C | C5 | 176.3° | 180.0° |
| C2 | C1 | C | N | 165.2° | 0.0° |
| C2 | C1 | C5 | N2 | 0.4° | 0.0° |
| C2 | C1 | C5 | H3 | 179.6° | 180.0° |
| O | C | C1 | N | 179.6° | 180.0° |
| O | C | C1 | C5 | 169.3° | 0.0° |
| O | C | N | H4 | 0.0° | 0.1° |
| O | C | N | H5 | 180.0° | 180.0° |
| N1 | N2 | C5 | C1 | 0.4° | 0.0° |
| N1 | N2 | C5 | C3 | 179.8° | 180.0° |
| N1 | N2 | C3 | C4 | 171.8° | 55.0° |
| N1 | N2 | C5 | H3 | 179.6° | 180.0° |
| N2 | N1 | C2 | H6 | 178.7° | 180.0° |
| N1 | N2 | C3 | H7 | 68.0° | 175.0° |
| N1 | N2 | C3 | H8 | 51.5° | 65.0° |
| C | C1 | C5 | N2 | 176.7° | 180.0° |
| C | C1 | C5 | H3 | 3.4° | 0.0° |
| C1 | C | N | H4 | 179.5° | 180.0° |
| C1 | C | N | H5 | 0.5° | 0.0° |
| C | C1 | C2 | H6 | 4.2° | 0.1° |
| C5 | C1 | C | N | 11.1° | 180.0° |
| C1 | C5 | N2 | H3 | 180.0° | 180.0° |
| C1 | C5 | N2 | C3 | 179.4° | 180.0° |
| C5 | C1 | C2 | H6 | 178.9° | 180.0° |
| C | N | H4 | H5 | 180.0° | 179.9° |
| C5 | N2 | C3 | C4 | 8.0° | 125.0° |
| C5 | N2 | C3 | H7 | 112.2° | 5.1° |
| C5 | N2 | C3 | H8 | 128.3° | 115.0° |
| N2 | C3 | C4 | H7 | 120.3° | 120.0° |
| N2 | C3 | C4 | H8 | 120.3° | 120.0° |
| N2 | C3 | C4 | O1 | 65.8° | 180.0° |
| N2 | C3 | C4 | H1 | 174.0° | 60.0° |
| N2 | C3 | C4 | H2 | 54.5° | 60.0° |
| C3 | N2 | C5 | H3 | 0.6° | 0.0° |
| N2 | C3 | H7 | H8 | 119.3° | 120.1° |
| C3 | C4 | O1 | H1 | 120.2° | 120.0° |
| C3 | C4 | O1 | H2 | 120.2° | 119.9° |
| C3 | C4 | H1 | H2 | 119.3° | 120.0° |
| C4 | C3 | H7 | H8 | 119.2° | 120.0° |
| C3 | C4 | O1 | H9 | 180.0° | 180.0° |
| O1 | C4 | H1 | H2 | 119.3° | 120.0° |
| O1 | C4 | C3 | H7 | 54.5° | 60.0° |
| O1 | C4 | C3 | H8 | 174.0° | 60.0° |
| H1 | C4 | C3 | H7 | 65.7° | 60.0° |
| H1 | C4 | C3 | H8 | 53.7° | 180.0° |
| H1 | C4 | O1 | H9 | 59.8° | 60.0° |
| H2 | C4 | C3 | H7 | 174.7° | 180.0° |
| H2 | C4 | C3 | H8 | 65.8° | 60.0° |
| H2 | C4 | O1 | H9 | 59.8° | 60.1° |
