TB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | N3 | sing | 1.40Å | 1.39Å | |
| C1 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | CL6 | sing | 1.74Å | 1.67Å | |
| N3 | C7 | sing | 1.35Å | 1.37Å | |
| C4 | C8 | doub | 1.38Å | 1.32Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.40Å | |
| C7 | O11 | doub | 1.22Å | 1.26Å | |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | BR12 | sing | 1.89Å | 1.90Å | |
| C10 | C13 | doub | 1.34Å | 1.35Å | |
| C13 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | O15 | doub | 1.22Å | 1.33Å | |
| C14 | O16 | sing | 1.35Å | 1.28Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| O16 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 118.9° | 120.0° |
| C2 | C1 | C4 | 117.0° | 119.9° |
| C1 | C2 | C5 | 119.5° | 119.9° |
| C1 | C2 | CL6 | 120.7° | 120.1° |
| N3 | C1 | C4 | 124.1° | 120.1° |
| C1 | N3 | C7 | 128.8° | 120.0° |
| C1 | N3 | H1 | 115.6° | 120.1° |
| C1 | C4 | C8 | 122.2° | 120.0° |
| C1 | C4 | H2 | 118.9° | 120.0° |
| C5 | C2 | CL6 | 119.6° | 120.0° |
| C2 | C5 | C9 | 119.9° | 120.1° |
| C2 | C5 | H3 | 120.0° | 120.0° |
| N3 | C7 | C10 | 118.5° | 120.0° |
| N3 | C7 | O11 | 121.2° | 120.0° |
| C7 | N3 | H1 | 115.6° | 120.0° |
| C4 | C8 | C9 | 120.0° | 120.1° |
| C8 | C4 | H2 | 118.9° | 120.0° |
| C4 | C8 | H4 | 120.0° | 119.9° |
| C5 | C9 | C8 | 121.3° | 120.2° |
| C5 | C9 | BR12 | 117.4° | 119.9° |
| C9 | C5 | H3 | 120.1° | 120.0° |
| C10 | C7 | O11 | 120.1° | 120.0° |
| C7 | C10 | C13 | 124.0° | 120.0° |
| C7 | C10 | H5 | 118.0° | 120.0° |
| C8 | C9 | BR12 | 121.3° | 119.9° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C10 | C13 | C14 | 127.3° | 120.0° |
| C13 | C10 | H5 | 118.0° | 120.0° |
| C10 | C13 | H6 | 116.4° | 120.0° |
| C13 | C14 | O15 | 120.3° | 120.0° |
| C13 | C14 | O16 | 114.9° | 120.0° |
| C14 | C13 | H6 | 116.3° | 120.0° |
| O15 | C14 | O16 | 124.5° | 120.0° |
| C14 | O16 | H7 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 177.2° | 179.9° |
| C1 | C2 | C5 | CL6 | 174.5° | 179.9° |
| C2 | C1 | N3 | C7 | 154.0° | 146.9° |
| C2 | C1 | C4 | C8 | 0.8° | 0.1° |
| C1 | C2 | C5 | C9 | 4.0° | 0.2° |
| C2 | C1 | N3 | H1 | 26.0° | 33.4° |
| C2 | C1 | C4 | H2 | 179.1° | 179.8° |
| C1 | C2 | C5 | H3 | 176.0° | 179.7° |
| N3 | C1 | C2 | C5 | 175.7° | 180.0° |
| N3 | C1 | C2 | CL6 | 1.2° | 0.1° |
| C1 | N3 | C7 | H1 | 180.0° | 179.7° |
| N3 | C1 | C4 | C8 | 178.0° | 180.0° |
| C1 | N3 | C7 | C10 | 176.4° | 176.1° |
| C1 | N3 | C7 | O11 | 1.5° | 3.8° |
| N3 | C1 | C4 | H2 | 1.9° | 0.2° |
| C4 | C1 | C2 | C5 | 1.7° | 0.1° |
| C4 | C1 | C2 | CL6 | 176.2° | 180.0° |
| C4 | C1 | N3 | C7 | 23.2° | 33.2° |
| C1 | C4 | C8 | H2 | 180.0° | 179.8° |
| C1 | C4 | C8 | C9 | 1.0° | 0.2° |
| C4 | C1 | N3 | H1 | 156.8° | 146.5° |
| C1 | C4 | C8 | H4 | 179.0° | 179.8° |
| C2 | C5 | C9 | H3 | 180.0° | 179.5° |
| C2 | C5 | C9 | C8 | 4.0° | 0.5° |
| C2 | C5 | C9 | BR12 | 177.5° | 179.9° |
| CL6 | C2 | C5 | C9 | 178.5° | 179.7° |
| CL6 | C2 | C5 | H3 | 1.4° | 0.2° |
| N3 | C7 | C10 | O11 | 175.0° | 179.9° |
| N3 | C7 | C10 | C13 | 167.3° | 133.4° |
| N3 | C7 | C10 | H5 | 12.6° | 46.7° |
| C4 | C8 | C9 | C5 | 1.4° | 0.5° |
| C4 | C8 | C9 | H4 | 180.0° | 180.0° |
| C4 | C8 | C9 | BR12 | 179.9° | 179.9° |
| C5 | C9 | C8 | BR12 | 178.5° | 179.4° |
| C5 | C9 | C8 | H4 | 178.6° | 179.5° |
| C7 | C10 | C13 | H5 | 180.0° | 180.0° |
| C7 | C10 | C13 | C14 | 7.4° | 8.0° |
| C10 | C7 | N3 | H1 | 3.6° | 4.2° |
| C7 | C10 | C13 | H6 | 172.6° | 172.1° |
| O11 | C7 | C10 | C13 | 17.7° | 46.5° |
| O11 | C7 | N3 | H1 | 178.5° | 175.9° |
| O11 | C7 | C10 | H5 | 162.4° | 133.4° |
| C9 | C8 | C4 | H2 | 179.0° | 180.0° |
| C8 | C9 | C5 | H3 | 176.0° | 180.0° |
| BR12 | C9 | C5 | H3 | 2.5° | 0.5° |
| BR12 | C9 | C8 | H4 | 0.1° | 0.1° |
| C10 | C13 | C14 | H6 | 180.0° | 179.9° |
| C10 | C13 | C14 | O15 | 114.9° | 46.6° |
| C10 | C13 | C14 | O16 | 71.7° | 133.5° |
| C13 | C14 | O15 | O16 | 172.7° | 179.9° |
| C14 | C13 | C10 | H5 | 172.5° | 172.0° |
| C13 | C14 | O16 | H7 | 173.1° | 180.0° |
| O15 | C14 | C13 | H6 | 65.1° | 133.5° |
| O15 | C14 | O16 | H7 | 0.0° | 0.1° |
| O16 | C14 | C13 | H6 | 108.3° | 46.5° |
| H2 | C4 | C8 | H4 | 1.0° | 0.0° |
| H5 | C10 | C13 | H6 | 7.5° | 7.9° |
