TCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1B | O1B | doub | 1.21Å | 1.24Å | |
| C1B | C2B | sing | 1.51Å | 1.52Å | |
| C1B | NXT | sing | 1.35Å | 1.47Å | |
| C2B | C3B | sing | 1.53Å | 1.50Å | |
| C3B | CB1 | sing | 1.51Å | 1.51Å | |
| CB1 | CB2 | sing | 1.38Å | 1.39Å | Aromatic |
| CB1 | CB6 | doub | 1.38Å | 1.39Å | Aromatic |
| CB2 | CB3 | doub | 1.38Å | 1.39Å | Aromatic |
| CB3 | CB4 | sing | 1.38Å | 1.38Å | Aromatic |
| CB6 | CB5 | sing | 1.38Å | 1.40Å | Aromatic |
| CB5 | CB4 | doub | 1.38Å | 1.42Å | Aromatic |
| CB4 | BR | sing | 1.89Å | 1.92Å | |
| C2B | H2B1 | sing | 1.09Å | 1.10Å | |
| C2B | H2B2 | sing | 1.09Å | 1.10Å | |
| NXT | HXT1 | sing | 0.97Å | 1.00Å | |
| NXT | HXT2 | sing | 0.97Å | 1.00Å | |
| C3B | H3B1 | sing | 1.09Å | 1.10Å | |
| C3B | H3B2 | sing | 1.09Å | 1.10Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB5 | HB5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C1B | C2B | 120.2° | 120.0° |
| O1B | C1B | NXT | 115.5° | 119.9° |
| C2B | C1B | NXT | 124.3° | 120.0° |
| C1B | C2B | C3B | 108.9° | 109.4° |
| C1B | C2B | H2B1 | 109.6° | 109.4° |
| C1B | C2B | H2B2 | 109.8° | 109.5° |
| C1B | NXT | HXT1 | 109.5° | 120.0° |
| C1B | NXT | HXT2 | 125.2° | 119.9° |
| C2B | C3B | CB1 | 117.2° | 109.5° |
| C3B | C2B | H2B1 | 109.6° | 109.4° |
| C3B | C2B | H2B2 | 109.8° | 109.5° |
| C2B | C3B | H3B1 | 107.0° | 109.5° |
| C2B | C3B | H3B2 | 105.2° | 109.5° |
| C3B | CB1 | CB2 | 113.8° | 120.0° |
| C3B | CB1 | CB6 | 127.3° | 120.0° |
| CB1 | C3B | H3B1 | 107.0° | 109.5° |
| CB1 | C3B | H3B2 | 105.2° | 109.4° |
| CB2 | CB1 | CB6 | 118.8° | 120.1° |
| CB1 | CB2 | CB3 | 123.0° | 120.0° |
| CB1 | CB2 | HB2 | 118.5° | 120.0° |
| CB1 | CB6 | CB5 | 118.8° | 120.0° |
| CB1 | CB6 | HB6 | 120.6° | 120.0° |
| CB2 | CB3 | CB4 | 119.1° | 120.0° |
| CB3 | CB2 | HB2 | 118.5° | 120.0° |
| CB2 | CB3 | HB3 | 120.4° | 120.0° |
| CB3 | CB4 | CB5 | 118.6° | 120.0° |
| CB3 | CB4 | BR | 115.4° | 120.0° |
| CB4 | CB3 | HB3 | 120.4° | 120.0° |
| CB6 | CB5 | CB4 | 121.6° | 120.1° |
| CB5 | CB6 | HB6 | 120.6° | 120.0° |
| CB6 | CB5 | HB5 | 119.2° | 120.0° |
| CB5 | CB4 | BR | 125.9° | 120.1° |
| CB4 | CB5 | HB5 | 119.2° | 120.0° |
| H2B1 | C2B | H2B2 | 109.1° | 109.5° |
| HXT1 | NXT | HXT2 | 125.3° | 120.0° |
| H3B1 | C3B | H3B2 | 115.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C1B | C2B | NXT | 175.8° | 179.7° |
| O1B | C1B | C2B | C3B | 167.9° | 0.0° |
| O1B | C1B | C2B | H2B1 | 47.9° | 119.9° |
| O1B | C1B | C2B | H2B2 | 71.9° | 120.0° |
| O1B | C1B | NXT | HXT1 | 1.7° | 0.1° |
| O1B | C1B | NXT | HXT2 | 178.3° | 180.0° |
| C1B | C2B | C3B | H2B1 | 120.0° | 119.9° |
| C1B | C2B | C3B | H2B2 | 120.2° | 120.0° |
| C1B | C2B | C3B | CB1 | 121.1° | 180.0° |
| C1B | C2B | H2B1 | H2B2 | 120.2° | 120.0° |
| C2B | C1B | NXT | HXT1 | 177.6° | 179.7° |
| C2B | C1B | NXT | HXT2 | 2.4° | 0.3° |
| C1B | C2B | C3B | H3B1 | 118.9° | 60.0° |
| C1B | C2B | C3B | H3B2 | 4.7° | 60.0° |
| NXT | C1B | C2B | C3B | 7.9° | 179.7° |
| NXT | C1B | C2B | H2B1 | 127.9° | 59.7° |
| NXT | C1B | C2B | H2B2 | 112.4° | 60.3° |
| C1B | NXT | HXT1 | HXT2 | 179.9° | 179.9° |
| C2B | C3B | CB1 | H3B1 | 120.0° | 120.0° |
| C2B | C3B | CB1 | H3B2 | 116.4° | 120.0° |
| C2B | C3B | CB1 | CB2 | 128.6° | 90.0° |
| C2B | C3B | CB1 | CB6 | 53.0° | 90.3° |
| C3B | C2B | H2B1 | H2B2 | 120.2° | 120.0° |
| C2B | C3B | H3B1 | H3B2 | 116.8° | 120.1° |
| C3B | CB1 | CB2 | CB6 | 178.6° | 179.8° |
| C3B | CB1 | CB2 | CB3 | 179.4° | 180.0° |
| C3B | CB1 | CB6 | CB5 | 179.3° | 180.0° |
| CB1 | C3B | C2B | H2B1 | 1.1° | 60.1° |
| CB1 | C3B | C2B | H2B2 | 118.7° | 60.0° |
| CB1 | C3B | H3B1 | H3B2 | 116.8° | 120.0° |
| C3B | CB1 | CB2 | HB2 | 0.6° | 0.1° |
| C3B | CB1 | CB6 | HB6 | 0.8° | 0.0° |
| CB1 | CB2 | CB3 | HB2 | 180.0° | 179.9° |
| CB1 | CB2 | CB3 | CB4 | 0.4° | 0.0° |
| CB2 | CB1 | CB6 | CB5 | 0.9° | 0.2° |
| CB2 | CB1 | C3B | H3B1 | 8.6° | 30.0° |
| CB2 | CB1 | C3B | H3B2 | 115.0° | 150.0° |
| CB2 | CB1 | CB6 | HB6 | 179.1° | 179.7° |
| CB1 | CB2 | CB3 | HB3 | 179.7° | 180.0° |
| CB6 | CB1 | CB2 | CB3 | 0.8° | 0.3° |
| CB1 | CB6 | CB5 | HB6 | 180.0° | 179.9° |
| CB1 | CB6 | CB5 | CB4 | 0.6° | 0.0° |
| CB6 | CB1 | C3B | H3B1 | 173.0° | 149.8° |
| CB6 | CB1 | C3B | H3B2 | 63.4° | 29.7° |
| CB6 | CB1 | CB2 | HB2 | 179.2° | 179.8° |
| CB1 | CB6 | CB5 | HB5 | 179.4° | 180.0° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 180.0° |
| CB2 | CB3 | CB4 | CB5 | 0.0° | 0.2° |
| CB2 | CB3 | CB4 | BR | 179.4° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 0.1° | 0.3° |
| CB3 | CB4 | CB5 | BR | 179.4° | 179.8° |
| CB4 | CB3 | CB2 | HB2 | 179.7° | 180.0° |
| CB3 | CB4 | CB5 | HB5 | 179.9° | 179.8° |
| CB6 | CB5 | CB4 | HB5 | 180.0° | 180.0° |
| CB6 | CB5 | CB4 | BR | 179.2° | 180.0° |
| CB4 | CB5 | CB6 | HB6 | 179.4° | 180.0° |
| CB5 | CB4 | CB3 | HB3 | 180.0° | 179.8° |
| BR | CB4 | CB3 | HB3 | 0.5° | 0.0° |
| BR | CB4 | CB5 | HB5 | 0.8° | 0.0° |
| H2B1 | C2B | C3B | H3B1 | 121.1° | 180.0° |
| H2B1 | C2B | C3B | H3B2 | 115.3° | 59.9° |
| H2B2 | C2B | C3B | H3B1 | 1.3° | 60.0° |
| H2B2 | C2B | C3B | H3B2 | 124.9° | 179.9° |
| HB2 | CB2 | CB3 | HB3 | 0.3° | 0.0° |
| HB6 | CB6 | CB5 | HB5 | 0.6° | 0.1° |
