HWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.43Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.48Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.41Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.46Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N8 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| N8 | H81 | sing | 1.01Å | 1.02Å | |
| N8 | H82 | sing | 1.01Å | 1.02Å | |
| C9 | O91 | doub | 1.21Å | 1.21Å | |
| C9 | O92 | sing | 1.34Å | 1.29Å | |
| O92 | H92O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.3° | 120.6° |
| C2 | N1 | C7 | 119.8° | 119.7° |
| N1 | C2 | O2 | 123.5° | 119.5° |
| N1 | C2 | N3 | 114.5° | 120.9° |
| C6 | N1 | C7 | 117.8° | 119.7° |
| N1 | C6 | C5 | 121.4° | 119.7° |
| N1 | C6 | H6 | 120.9° | 120.2° |
| N1 | C7 | C8 | 114.5° | 109.5° |
| N1 | C7 | H71 | 110.3° | 109.5° |
| N1 | C7 | H72 | 110.3° | 109.5° |
| O2 | C2 | N3 | 122.0° | 119.6° |
| C2 | N3 | C4 | 126.2° | 120.3° |
| C2 | N3 | H3 | 116.3° | 119.9° |
| C4 | N3 | H3 | 117.5° | 119.8° |
| N3 | C4 | O4 | 120.6° | 120.3° |
| N3 | C4 | C5 | 115.2° | 119.4° |
| O4 | C4 | C5 | 124.1° | 120.3° |
| C4 | C5 | C6 | 120.4° | 119.1° |
| C4 | C5 | H5 | 123.7° | 120.5° |
| C6 | C5 | H5 | 115.9° | 120.4° |
| C5 | C6 | H6 | 117.7° | 120.1° |
| C8 | C7 | H71 | 110.4° | 109.5° |
| C8 | C7 | H72 | 110.4° | 109.4° |
| C7 | C8 | N8 | 110.3° | 109.5° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C7 | C8 | H8 | 106.0° | 109.5° |
| H71 | C7 | H72 | 100.0° | 109.5° |
| N8 | C8 | C9 | 110.7° | 109.4° |
| N8 | C8 | H8 | 109.8° | 109.4° |
| C8 | N8 | H81 | 110.3° | 106.7° |
| C8 | N8 | H82 | 111.9° | 106.7° |
| C9 | C8 | H8 | 105.6° | 109.5° |
| C8 | C9 | O91 | 118.7° | 120.0° |
| C8 | C9 | O92 | 114.4° | 120.0° |
| H81 | N8 | H82 | 111.8° | 106.6° |
| O91 | C9 | O92 | 126.8° | 120.0° |
| C9 | O92 | H92O | 114.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C7 | 175.7° | 179.7° |
| N1 | C2 | O2 | N3 | 180.0° | 179.6° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| N1 | C2 | N3 | H3 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 2.6° | 0.2° |
| C2 | N1 | C6 | H6 | 177.3° | 179.8° |
| C2 | N1 | C7 | C8 | 67.9° | 90.3° |
| C2 | N1 | C7 | H71 | 57.3° | 149.7° |
| C2 | N1 | C7 | H72 | 166.8° | 29.7° |
| C6 | N1 | C2 | O2 | 178.7° | 180.0° |
| C6 | N1 | C2 | N3 | 1.3° | 0.4° |
| N1 | C6 | C5 | C4 | 2.4° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 177.6° | 180.0° |
| C6 | N1 | C7 | C8 | 107.9° | 90.0° |
| C6 | N1 | C7 | H71 | 126.9° | 30.0° |
| C6 | N1 | C7 | H72 | 17.4° | 150.0° |
| C7 | N1 | C2 | O2 | 3.1° | 0.3° |
| C7 | N1 | C2 | N3 | 176.9° | 179.8° |
| C7 | N1 | C6 | C5 | 178.3° | 179.9° |
| C7 | N1 | C6 | H6 | 1.7° | 0.0° |
| N1 | C7 | C8 | H71 | 125.2° | 120.0° |
| N1 | C7 | C8 | H72 | 125.2° | 120.0° |
| N1 | C7 | H71 | H72 | 116.2° | 120.0° |
| N1 | C7 | C8 | N8 | 77.8° | 60.0° |
| N1 | C7 | C8 | C9 | 156.8° | 180.0° |
| N1 | C7 | C8 | H8 | 41.0° | 59.9° |
| O2 | C2 | N3 | C4 | 180.0° | 180.0° |
| O2 | C2 | N3 | H3 | 0.0° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 179.7° | 179.8° |
| C2 | N3 | C4 | C5 | 0.1° | 0.3° |
| N3 | C4 | O4 | C5 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 1.1° | 0.0° |
| N3 | C4 | C5 | H5 | 178.9° | 179.9° |
| H3 | N3 | C4 | O4 | 0.3° | 0.0° |
| H3 | N3 | C4 | C5 | 179.9° | 179.9° |
| O4 | C4 | C5 | C6 | 179.1° | 180.0° |
| O4 | C4 | C5 | H5 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 177.5° | 180.0° |
| H5 | C5 | C6 | H6 | 2.4° | 0.1° |
| C8 | C7 | H71 | H72 | 116.2° | 119.9° |
| C7 | C8 | N8 | C9 | 127.3° | 120.0° |
| C7 | C8 | N8 | H8 | 116.5° | 120.0° |
| C7 | C8 | C9 | H8 | 116.1° | 120.1° |
| C7 | C8 | N8 | H81 | 180.0° | 60.0° |
| C7 | C8 | N8 | H82 | 54.8° | 53.7° |
| C7 | C8 | C9 | O91 | 126.6° | 90.0° |
| C7 | C8 | C9 | O92 | 50.8° | 90.0° |
| H71 | C7 | C8 | N8 | 157.0° | 60.0° |
| H71 | C7 | C8 | C9 | 31.6° | 60.0° |
| H71 | C7 | C8 | H8 | 84.2° | 180.0° |
| H72 | C7 | C8 | N8 | 47.4° | 180.0° |
| H72 | C7 | C8 | C9 | 78.0° | 60.0° |
| H72 | C7 | C8 | H8 | 166.3° | 60.1° |
| N8 | C8 | C9 | H8 | 118.8° | 119.9° |
| C8 | N8 | H81 | H82 | 125.2° | 113.7° |
| N8 | C8 | C9 | O91 | 1.5° | 30.0° |
| N8 | C8 | C9 | O92 | 175.9° | 150.0° |
| C9 | C8 | N8 | H81 | 52.7° | 60.1° |
| C9 | C8 | N8 | H82 | 177.9° | 173.7° |
| C8 | C9 | O91 | O92 | 177.1° | 180.0° |
| C8 | C9 | O92 | H92O | 180.0° | 179.9° |
| H8 | C8 | N8 | H81 | 63.5° | 180.0° |
| H8 | C8 | N8 | H82 | 61.7° | 66.3° |
| H8 | C8 | C9 | O91 | 117.3° | 149.9° |
| H8 | C8 | C9 | O92 | 65.2° | 30.1° |
| O91 | C9 | O92 | H92O | 2.8° | 0.1° |
