JFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C5 | sing | 1.89Å | 1.95Å | |
| C5 | C4 | sing | 1.40Å | 1.52Å | |
| C5 | C6 | doub | 1.37Å | 1.52Å | |
| C4 | O8 | doub | 1.22Å | 1.32Å | |
| C4 | N3 | sing | 1.35Å | 1.41Å | |
| N3 | C2 | sing | 1.35Å | 1.49Å | |
| C2 | O9 | doub | 1.22Å | 1.35Å | |
| C2 | N1 | sing | 1.35Å | 1.49Å | |
| N1 | C6 | sing | 1.37Å | 1.47Å | |
| C6 | N7 | sing | 1.37Å | 1.41Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C5 | C4 | 119.6° | 120.5° |
| BR | C5 | C6 | 122.9° | 120.5° |
| C4 | C5 | C6 | 117.6° | 119.0° |
| C5 | C4 | O8 | 122.8° | 120.2° |
| C5 | C4 | N3 | 121.4° | 119.6° |
| C5 | C6 | N1 | 120.8° | 119.4° |
| C5 | C6 | N7 | 122.7° | 120.3° |
| O8 | C4 | N3 | 115.7° | 120.2° |
| C4 | N3 | C2 | 120.4° | 120.6° |
| C4 | N3 | HN3 | 119.8° | 119.7° |
| N3 | C2 | O9 | 116.8° | 119.5° |
| N3 | C2 | N1 | 121.3° | 121.0° |
| C2 | N3 | HN3 | 119.8° | 119.7° |
| O9 | C2 | N1 | 121.9° | 119.5° |
| C2 | N1 | C6 | 118.4° | 120.4° |
| C2 | N1 | HN1 | 120.8° | 119.8° |
| N1 | C6 | N7 | 116.5° | 120.3° |
| C6 | N1 | HN1 | 120.8° | 119.8° |
| C6 | N7 | HN7 | 109.5° | 120.0° |
| C6 | N7 | HN7A | 109.4° | 120.0° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C5 | C4 | C6 | 179.5° | 179.8° |
| BR | C5 | C4 | O8 | 0.3° | 0.1° |
| BR | C5 | C4 | N3 | 178.0° | 180.0° |
| BR | C5 | C6 | N1 | 179.7° | 179.7° |
| BR | C5 | C6 | N7 | 1.4° | 0.0° |
| C5 | C4 | O8 | N3 | 177.8° | 179.9° |
| C5 | C4 | N3 | C2 | 3.3° | 0.1° |
| C4 | C5 | C6 | N1 | 0.8° | 0.5° |
| C4 | C5 | C6 | N7 | 179.1° | 179.7° |
| C5 | C4 | N3 | HN3 | 176.7° | 180.0° |
| C6 | C5 | C4 | O8 | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 2.4° | 0.2° |
| C5 | C6 | N1 | C2 | 0.1° | 0.5° |
| C5 | C6 | N1 | N7 | 178.4° | 179.8° |
| C5 | C6 | N1 | HN1 | 179.9° | 179.7° |
| C5 | C6 | N7 | HN7 | 58.5° | 0.0° |
| C5 | C6 | N7 | HN7A | 61.5° | 180.0° |
| O8 | C4 | N3 | C2 | 178.9° | 180.0° |
| O8 | C4 | N3 | HN3 | 1.1° | 0.0° |
| C4 | N3 | C2 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C2 | O9 | 178.4° | 180.0° |
| C4 | N3 | C2 | N1 | 2.5° | 0.1° |
| N3 | C2 | O9 | N1 | 179.1° | 180.0° |
| N3 | C2 | N1 | C6 | 0.9° | 0.2° |
| N3 | C2 | N1 | HN1 | 179.1° | 180.0° |
| O9 | C2 | N1 | C6 | 179.9° | 179.7° |
| O9 | C2 | N3 | HN3 | 1.5° | 0.0° |
| O9 | C2 | N1 | HN1 | 0.1° | 0.0° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.7° |
| C2 | N1 | C6 | N7 | 178.5° | 179.7° |
| N1 | C2 | N3 | HN3 | 177.5° | 180.0° |
| N1 | C6 | N7 | HN7 | 123.2° | 179.7° |
| N1 | C6 | N7 | HN7A | 116.8° | 0.2° |
| N7 | C6 | N1 | HN1 | 1.5° | 0.0° |
| C6 | N7 | HN7 | HN7A | 120.0° | 179.9° |
