JXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | B | sing | 1.42Å | 1.36Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| B | O | sing | 1.42Å | 1.36Å | |
| B | C | sing | 1.57Å | 1.56Å | |
| N1 | C | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.37Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.50Å | |
| F | C4 | sing | 1.40Å | 1.33Å | |
| C4 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | F1 | sing | 1.40Å | 1.33Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O | 119.9° | 120.0° |
| O1 | B | C | 122.3° | 120.0° |
| B | O1 | H1 | 109.5° | 114.0° |
| C3 | N1 | C | 128.9° | 125.2° |
| C3 | N1 | N | 119.6° | 125.2° |
| N1 | C3 | H3 | 109.5° | 109.5° |
| N1 | C3 | H4 | 109.5° | 109.5° |
| N1 | C3 | H5 | 109.5° | 109.4° |
| O | B | C | 117.9° | 120.0° |
| B | O | H6 | 109.5° | 114.0° |
| B | C | N1 | 127.8° | 126.8° |
| B | C | C1 | 126.4° | 126.9° |
| C | N1 | N | 111.5° | 109.6° |
| N1 | C | C1 | 105.8° | 106.3° |
| N1 | N | C2 | 104.7° | 110.9° |
| C | C1 | C2 | 106.0° | 105.4° |
| C | C1 | H2 | 127.0° | 127.3° |
| N | C2 | C1 | 112.1° | 107.9° |
| N | C2 | C4 | 119.2° | 126.1° |
| C1 | C2 | C4 | 128.7° | 126.1° |
| C2 | C1 | H2 | 127.0° | 127.3° |
| C2 | C4 | F | 112.5° | 109.5° |
| C2 | C4 | F2 | 112.4° | 109.5° |
| C2 | C4 | F1 | 112.2° | 109.5° |
| F | C4 | F2 | 106.6° | 109.5° |
| F | C4 | F1 | 106.3° | 109.5° |
| F2 | C4 | F1 | 106.3° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O | C | 179.8° | 180.0° |
| O1 | B | C | N1 | 1.2° | 173.6° |
| O1 | B | C | C1 | 179.3° | 6.5° |
| O1 | B | O | H6 | 180.0° | 0.0° |
| C3 | N1 | C | B | 2.0° | 0.2° |
| C3 | N1 | C | N | 178.5° | 179.7° |
| C3 | N1 | C | C1 | 178.4° | 179.7° |
| C3 | N1 | N | C2 | 178.5° | 179.7° |
| N1 | C3 | H3 | H4 | 120.0° | 120.0° |
| N1 | C3 | H3 | H5 | 120.0° | 120.0° |
| N1 | C3 | H4 | H5 | 120.0° | 119.9° |
| O | B | C | N1 | 178.6° | 6.4° |
| O | B | C | C1 | 0.8° | 173.5° |
| O | B | O1 | H1 | 180.0° | 175.0° |
| B | C | N1 | C1 | 179.6° | 179.9° |
| B | C | N1 | N | 179.5° | 180.0° |
| B | C | C1 | C2 | 179.6° | 180.0° |
| C | B | O1 | H1 | 0.2° | 5.0° |
| B | C | C1 | H2 | 0.5° | 0.1° |
| C | B | O | H6 | 0.2° | 180.0° |
| C | N1 | N | C2 | 0.1° | 0.0° |
| N1 | C | C1 | C2 | 0.0° | 0.0° |
| N1 | C | C1 | H2 | 180.0° | 180.0° |
| C | N1 | C3 | H3 | 178.4° | 84.5° |
| C | N1 | C3 | H4 | 61.6° | 155.4° |
| C | N1 | C3 | H5 | 58.4° | 35.5° |
| N | N1 | C | C1 | 0.1° | 0.0° |
| N1 | N | C2 | C1 | 0.1° | 0.0° |
| N1 | N | C2 | C4 | 178.7° | 180.0° |
| N | N1 | C3 | H3 | 0.0° | 95.1° |
| N | N1 | C3 | H4 | 120.0° | 24.9° |
| N | N1 | C3 | H5 | 120.0° | 144.8° |
| C | C1 | C2 | N | 0.1° | 0.0° |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C | C1 | C2 | C4 | 178.6° | 180.0° |
| N | C2 | C1 | C4 | 178.6° | 180.0° |
| N | C2 | C4 | F | 20.9° | 30.0° |
| N | C2 | C4 | F2 | 141.3° | 90.0° |
| N | C2 | C4 | F1 | 99.0° | 150.0° |
| N | C2 | C1 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | F | 160.5° | 150.0° |
| C1 | C2 | C4 | F2 | 40.2° | 90.0° |
| C1 | C2 | C4 | F1 | 79.6° | 29.9° |
| C2 | C4 | F | F2 | 123.6° | 120.0° |
| C2 | C4 | F | F1 | 123.3° | 120.0° |
| C2 | C4 | F2 | F1 | 123.1° | 120.0° |
| C4 | C2 | C1 | H2 | 1.4° | 0.1° |
| F | C4 | F2 | F1 | 113.1° | 120.0° |
| H3 | C3 | H4 | H5 | 120.0° | 120.1° |
