BWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.47Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.34Å | 1.42Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.52Å | Aromatic |
| C5 | BR5 | sing | 1.89Å | 1.87Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | N8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| 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 | 120.2° | 119.7° |
| N1 | C2 | O2 | 124.5° | 119.5° |
| N1 | C2 | N3 | 113.7° | 120.9° |
| C6 | N1 | C7 | 117.3° | 119.7° |
| N1 | C6 | C5 | 123.8° | 119.7° |
| N1 | C6 | H6 | 118.1° | 120.1° |
| N1 | C7 | C8 | 113.3° | 109.5° |
| N1 | C7 | H71 | 110.8° | 109.5° |
| N1 | C7 | H72 | 110.8° | 109.5° |
| O2 | C2 | N3 | 121.8° | 119.6° |
| C2 | N3 | C4 | 128.0° | 120.3° |
| C2 | N3 | H3 | 117.7° | 119.8° |
| C4 | N3 | H3 | 114.3° | 119.9° |
| N3 | C4 | O4 | 122.9° | 120.3° |
| N3 | C4 | C5 | 113.2° | 119.4° |
| O4 | C4 | C5 | 123.9° | 120.3° |
| C4 | C5 | BR5 | 119.8° | 120.4° |
| C4 | C5 | C6 | 119.0° | 119.1° |
| BR5 | C5 | C6 | 121.1° | 120.5° |
| C5 | C6 | H6 | 118.1° | 120.2° |
| C8 | C7 | H71 | 110.9° | 109.5° |
| C8 | C7 | H72 | 110.9° | 109.5° |
| C7 | C8 | N8 | 108.8° | 109.5° |
| C7 | C8 | C9 | 115.2° | 109.5° |
| C7 | C8 | H8 | 106.4° | 109.5° |
| H71 | C7 | H72 | 99.4° | 109.5° |
| N8 | C8 | C9 | 110.8° | 109.5° |
| N8 | C8 | H8 | 111.3° | 109.4° |
| C8 | N8 | H81 | 108.8° | 106.7° |
| C8 | N8 | H82 | 112.5° | 106.7° |
| C9 | C8 | H8 | 104.3° | 109.4° |
| C8 | C9 | O91 | 118.3° | 120.0° |
| C8 | C9 | O92 | 114.9° | 120.0° |
| H81 | N8 | H82 | 112.5° | 106.7° |
| O91 | C9 | O92 | 126.8° | 120.0° |
| C9 | O92 | H92O | 114.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C7 | 175.5° | 179.7° |
| N1 | C2 | O2 | N3 | 180.0° | 179.5° |
| N1 | C2 | N3 | C4 | 0.6° | 0.5° |
| N1 | C2 | N3 | H3 | 179.4° | 179.7° |
| C2 | N1 | C6 | C5 | 2.7° | 0.2° |
| C2 | N1 | C6 | H6 | 177.4° | 179.7° |
| C2 | N1 | C7 | C8 | 68.8° | 90.3° |
| C2 | N1 | C7 | H71 | 56.5° | 149.7° |
| C2 | N1 | C7 | H72 | 165.9° | 29.7° |
| C6 | N1 | C2 | O2 | 178.3° | 180.0° |
| C6 | N1 | C2 | N3 | 1.7° | 0.5° |
| N1 | C6 | C5 | C4 | 2.2° | 0.0° |
| N1 | C6 | C5 | BR5 | 179.3° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | N1 | C7 | C8 | 106.8° | 90.0° |
| C6 | N1 | C7 | H71 | 127.9° | 30.0° |
| C6 | N1 | C7 | H72 | 18.5° | 150.0° |
| C7 | N1 | C2 | O2 | 2.9° | 0.3° |
| C7 | N1 | C2 | N3 | 177.1° | 179.8° |
| C7 | N1 | C6 | C5 | 178.2° | 180.0° |
| C7 | N1 | C6 | H6 | 1.9° | 0.0° |
| N1 | C7 | C8 | H71 | 125.3° | 120.0° |
| N1 | C7 | C8 | H72 | 125.3° | 120.0° |
| N1 | C7 | H71 | H72 | 116.6° | 120.0° |
| N1 | C7 | C8 | N8 | 76.3° | 60.0° |
| N1 | C7 | C8 | C9 | 158.6° | 180.0° |
| N1 | C7 | C8 | H8 | 43.6° | 60.0° |
| O2 | C2 | N3 | C4 | 179.5° | 180.0° |
| O2 | C2 | N3 | H3 | 0.6° | 0.2° |
| C2 | N3 | C4 | H3 | 179.9° | 179.8° |
| C2 | N3 | C4 | O4 | 179.1° | 179.8° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| N3 | C4 | O4 | C5 | 178.8° | 180.0° |
| N3 | C4 | C5 | BR5 | 178.1° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.0° |
| H3 | N3 | C4 | O4 | 0.8° | 0.0° |
| H3 | N3 | C4 | C5 | 179.7° | 179.9° |
| O4 | C4 | C5 | BR5 | 3.0° | 0.0° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C5 | BR5 | C6 | 177.1° | 180.0° |
| C4 | C5 | C6 | H6 | 177.9° | 179.9° |
| BR5 | C5 | C6 | H6 | 0.7° | 0.0° |
| C8 | C7 | H71 | H72 | 116.7° | 120.0° |
| C7 | C8 | N8 | C9 | 127.6° | 120.0° |
| C7 | C8 | N8 | H8 | 116.9° | 120.0° |
| C7 | C8 | C9 | H8 | 116.2° | 120.1° |
| C7 | C8 | N8 | H81 | 180.0° | 60.0° |
| C7 | C8 | N8 | H82 | 54.7° | 53.8° |
| C7 | C8 | C9 | O91 | 124.8° | 90.0° |
| C7 | C8 | C9 | O92 | 53.5° | 90.0° |
| H71 | C7 | C8 | N8 | 158.4° | 60.0° |
| H71 | C7 | C8 | C9 | 33.3° | 60.0° |
| H71 | C7 | C8 | H8 | 81.7° | 180.0° |
| H72 | C7 | C8 | N8 | 48.9° | 180.0° |
| H72 | C7 | C8 | C9 | 76.1° | 60.0° |
| H72 | C7 | C8 | H8 | 168.9° | 60.0° |
| N8 | C8 | C9 | H8 | 119.8° | 119.9° |
| C8 | N8 | H81 | H82 | 125.3° | 113.8° |
| N8 | C8 | C9 | O91 | 0.8° | 30.0° |
| N8 | C8 | C9 | O92 | 177.5° | 150.0° |
| C9 | C8 | N8 | H81 | 52.4° | 60.1° |
| C9 | C8 | N8 | H82 | 177.7° | 173.8° |
| C8 | C9 | O91 | O92 | 178.1° | 179.9° |
| C8 | C9 | O92 | H92O | 180.0° | 180.0° |
| H8 | C8 | N8 | H81 | 63.1° | 180.0° |
| H8 | C8 | N8 | H82 | 62.2° | 66.3° |
| H8 | C8 | C9 | O91 | 119.0° | 149.9° |
| H8 | C8 | C9 | O92 | 62.7° | 30.0° |
| O91 | C9 | O92 | H92O | 1.8° | 0.1° |
