45J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | N1 | sing | 1.40Å | 1.33Å | |
| N | B | sing | 1.51Å | 1.39Å | |
| O | B | sing | 1.42Å | 1.36Å | |
| N1 | C1 | doub | 1.29Å | 1.30Å | |
| B | C5 | sing | 1.43Å | 1.45Å | |
| C1 | CL | sing | 1.74Å | 1.73Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C5 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| N | C6 | sing | 1.46Å | 174.22Å | |
| C6 | H4 | sing | 1.09Å | 0.00Å | |
| C6 | H5 | sing | 1.09Å | 0.00Å | |
| C6 | H6 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N | B | 122.4° | 118.6° |
| N | N1 | C1 | 121.0° | 121.6° |
| N1 | N | C6 | 97.7° | 120.8° |
| N | B | O | 118.2° | 120.9° |
| N | B | C5 | 118.4° | 118.1° |
| B | N | C6 | 113.2° | 120.7° |
| O | B | C5 | 123.3° | 120.9° |
| B | O | H3 | 109.5° | 114.0° |
| N1 | C1 | CL | 118.1° | 118.5° |
| N1 | C1 | C2 | 123.2° | 122.9° |
| B | C5 | C2 | 118.4° | 119.5° |
| B | C5 | S | 131.8° | 130.7° |
| CL | C1 | C2 | 118.7° | 118.5° |
| C1 | C2 | C5 | 116.5° | 119.2° |
| C1 | C2 | C3 | 130.6° | 128.4° |
| C2 | C5 | S | 109.8° | 109.7° |
| C5 | C2 | C3 | 112.9° | 112.4° |
| C5 | S | C4 | 93.0° | 91.4° |
| C2 | C3 | C4 | 112.2° | 115.9° |
| C2 | C3 | H2 | 123.9° | 122.1° |
| S | C4 | C3 | 112.2° | 110.5° |
| S | C4 | H1 | 123.9° | 124.7° |
| C3 | C4 | H1 | 123.9° | 124.8° |
| C4 | C3 | H2 | 123.9° | 122.0° |
| N | C6 | H4 | 90.0° | 109.5° |
| N | C6 | H5 | 90.0° | 109.5° |
| N | C6 | H6 | 90.0° | 109.5° |
| H4 | C6 | H5 | 90.0° | 109.4° |
| H4 | C6 | H6 | 90.0° | 109.4° |
| H5 | C6 | H6 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N | B | C6 | 116.5° | 179.8° |
| N1 | N | B | O | 178.5° | 180.0° |
| N1 | N | B | C5 | 0.4° | 0.1° |
| N | N1 | C1 | CL | 179.0° | 180.0° |
| N | N1 | C1 | C2 | 0.0° | 0.4° |
| N1 | N | C6 | H4 | 90.0° | 0.0° |
| N1 | N | C6 | H5 | 90.0° | 120.0° |
| N1 | N | C6 | H6 | 90.0° | 119.9° |
| N | B | O | C5 | 178.9° | 180.0° |
| B | N | N1 | C1 | 0.1° | 0.3° |
| N | B | C5 | C2 | 1.0° | 0.0° |
| N | B | C5 | S | 178.6° | 179.9° |
| N | B | O | H3 | 180.0° | 0.0° |
| B | N | C6 | H4 | 90.0° | 179.8° |
| B | N | C6 | H5 | 90.0° | 60.2° |
| B | N | C6 | H6 | 90.0° | 59.8° |
| O | B | C5 | C2 | 177.8° | 180.0° |
| O | B | C5 | S | 2.5° | 0.2° |
| O | B | N | C6 | 65.1° | 0.2° |
| N1 | C1 | CL | C2 | 179.0° | 179.7° |
| N1 | C1 | C2 | C5 | 0.6° | 0.3° |
| N1 | C1 | C2 | C3 | 179.6° | 179.8° |
| C1 | N1 | N | C6 | 124.0° | 180.0° |
| B | C5 | C2 | C1 | 1.1° | 0.1° |
| B | C5 | C2 | S | 179.8° | 179.9° |
| B | C5 | C2 | C3 | 179.7° | 179.9° |
| B | C5 | S | C4 | 179.8° | 180.0° |
| C5 | B | O | H3 | 1.1° | 180.0° |
| C5 | B | N | C6 | 116.0° | 179.9° |
| CL | C1 | C2 | C5 | 178.4° | 180.0° |
| CL | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C2 | C5 | C3 | 179.2° | 179.9° |
| C1 | C2 | C5 | S | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 178.7° | 179.8° |
| C1 | C2 | C3 | H2 | 1.3° | 0.1° |
| C2 | C5 | S | C4 | 0.4° | 0.2° |
| C5 | C2 | C3 | C4 | 0.3° | 0.1° |
| C5 | C2 | C3 | H2 | 179.7° | 180.0° |
| S | C5 | C2 | C3 | 0.5° | 0.1° |
| C5 | S | C4 | C3 | 0.3° | 0.3° |
| C5 | S | C4 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | S | 0.0° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| S | C4 | C3 | H1 | 180.0° | 179.7° |
| S | C4 | C3 | H2 | 180.0° | 179.8° |
| H1 | C4 | C3 | H2 | 0.0° | 0.1° |
| N | C6 | H4 | H5 | 90.0° | 120.0° |
| N | C6 | H4 | H6 | 90.0° | 120.0° |
| N | C6 | H5 | H6 | 90.0° | 120.1° |
| H4 | C6 | H5 | H6 | 90.0° | 119.9° |
