RXW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C2 | B | sing | 1.57Å | 1.61Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| B | O2 | sing | 1.42Å | 1.11Å | |
| B | O1 | sing | 1.42Å | 1.11Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | N | 106.0° | 109.7° |
| N1 | C5 | C6 | 111.2° | 108.8° |
| N1 | C5 | H2 | 124.4° | 125.6° |
| N1 | N | C4 | 111.7° | 108.1° |
| N1 | N | H4 | 124.2° | 125.9° |
| C5 | C6 | C4 | 104.5° | 106.8° |
| C5 | C6 | C7 | 137.0° | 133.4° |
| C6 | C5 | H2 | 124.4° | 125.6° |
| N | C4 | C6 | 106.6° | 106.6° |
| N | C4 | C3 | 132.1° | 133.7° |
| C4 | N | H4 | 124.2° | 126.0° |
| C4 | C6 | C7 | 118.4° | 119.8° |
| C6 | C4 | C3 | 121.4° | 119.7° |
| C6 | C7 | C1 | 120.6° | 120.0° |
| C6 | C7 | H3 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.4° | 119.6° |
| C4 | C3 | H1 | 119.8° | 120.2° |
| C7 | C1 | C2 | 121.2° | 120.5° |
| C7 | C1 | C | 115.8° | 119.8° |
| C1 | C7 | H3 | 119.7° | 119.9° |
| C3 | C2 | C1 | 118.0° | 120.4° |
| C3 | C2 | B | 114.5° | 119.8° |
| C2 | C3 | H1 | 119.8° | 120.2° |
| C2 | C1 | C | 123.0° | 119.7° |
| C1 | C2 | B | 127.5° | 119.8° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C2 | B | O2 | 120.0° | 120.0° |
| C2 | B | O1 | 120.0° | 120.0° |
| O2 | B | O1 | 120.0° | 120.0° |
| B | O2 | H5 | 109.5° | 114.0° |
| B | O1 | H6 | 109.5° | 114.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | N1 | N | C4 | 0.9° | 0.1° |
| N1 | C5 | C6 | C4 | 0.3° | 0.0° |
| N1 | C5 | C6 | C7 | 177.2° | 179.6° |
| C5 | N1 | N | H4 | 179.1° | 180.0° |
| N | N1 | C5 | C6 | 0.3° | 0.0° |
| N1 | N | C4 | H4 | 180.0° | 179.9° |
| N1 | N | C4 | C6 | 1.0° | 0.0° |
| N1 | N | C4 | C3 | 178.4° | 179.9° |
| N | N1 | C5 | H2 | 179.7° | 180.0° |
| C5 | C6 | C4 | N | 0.8° | 0.0° |
| C5 | C6 | C4 | C7 | 178.0° | 179.7° |
| C5 | C6 | C4 | C3 | 178.7° | 179.9° |
| C5 | C6 | C7 | C1 | 178.6° | 179.9° |
| C5 | C6 | C7 | H3 | 1.4° | 0.0° |
| N | C4 | C6 | C3 | 179.5° | 180.0° |
| N | C4 | C6 | C7 | 177.2° | 179.7° |
| N | C4 | C3 | C2 | 177.6° | 180.0° |
| N | C4 | C3 | H1 | 2.4° | 0.1° |
| C4 | C6 | C7 | C1 | 1.4° | 0.5° |
| C6 | C4 | C3 | C2 | 3.1° | 0.1° |
| C6 | C4 | C3 | H1 | 176.9° | 179.9° |
| C4 | C6 | C5 | H2 | 179.7° | 179.9° |
| C4 | C6 | C7 | H3 | 178.6° | 179.6° |
| C6 | C4 | N | H4 | 179.0° | 180.0° |
| C7 | C6 | C4 | C3 | 3.3° | 0.2° |
| C6 | C7 | C1 | H3 | 180.0° | 179.9° |
| C6 | C7 | C1 | C2 | 0.7° | 0.5° |
| C6 | C7 | C1 | C | 179.1° | 179.7° |
| C7 | C6 | C5 | H2 | 2.9° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.9° | 0.1° |
| C4 | C3 | C2 | B | 176.7° | 179.9° |
| C3 | C4 | N | H4 | 1.6° | 0.0° |
| C7 | C1 | C2 | C3 | 0.9° | 0.2° |
| C7 | C1 | C2 | C | 179.8° | 179.8° |
| C7 | C1 | C2 | B | 178.1° | 179.8° |
| C7 | C1 | C | H7 | 90.1° | 96.3° |
| C7 | C1 | C | H8 | 149.9° | 23.7° |
| C7 | C1 | C | H9 | 29.9° | 143.6° |
| C3 | C2 | C1 | B | 177.2° | 180.0° |
| C3 | C2 | C1 | C | 178.8° | 180.0° |
| C3 | C2 | B | O2 | 2.7° | 19.4° |
| C3 | C2 | B | O1 | 177.3° | 160.6° |
| C1 | C2 | C3 | H1 | 179.1° | 179.9° |
| C2 | C1 | C7 | H3 | 179.3° | 179.6° |
| C1 | C2 | B | O2 | 180.0° | 160.6° |
| C1 | C2 | B | O1 | 0.0° | 19.4° |
| C2 | C1 | C | H7 | 90.1° | 83.9° |
| C2 | C1 | C | H8 | 29.9° | 156.1° |
| C2 | C1 | C | H9 | 149.9° | 36.1° |
| C | C1 | C2 | B | 1.6° | 0.0° |
| C | C1 | C7 | H3 | 0.9° | 0.1° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| B | C2 | C3 | H1 | 3.4° | 0.1° |
| C2 | B | O2 | O1 | 180.0° | 180.0° |
| C2 | B | O2 | H5 | 180.0° | 180.0° |
| C2 | B | O1 | H6 | 180.0° | 180.0° |
| O2 | B | O1 | H6 | 0.0° | 0.1° |
| O1 | B | O2 | H5 | 0.1° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
