TBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C24 | doub | 1.22Å | 1.24Å | |
| C24 | N30 | sing | 1.35Å | 1.36Å | |
| C40 | C35 | sing | 1.53Å | 1.53Å | |
| N30 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | C41 | sing | 1.53Å | 1.52Å | |
| C35 | C42 | sing | 1.53Å | 1.53Å | |
| N30 | H27 | sing | 0.97Å | 1.00Å | |
| C40 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C41 | H35 | sing | 1.09Å | 1.10Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | H37 | sing | 1.09Å | 1.10Å | |
| C42 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | OXT | sing | 1.35Å | 89.21Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C24 | N30 | 125.2° | 120.0° |
| O31 | C24 | OXT | 111.7° | 120.0° |
| C24 | N30 | C35 | 126.8° | 120.0° |
| C24 | N30 | H27 | 116.6° | 120.0° |
| N30 | C24 | OXT | 71.9° | 120.0° |
| C40 | C35 | N30 | 110.9° | 109.5° |
| C40 | C35 | C41 | 109.9° | 109.5° |
| C40 | C35 | C42 | 109.8° | 109.4° |
| C35 | C40 | H31 | 109.5° | 109.4° |
| C35 | C40 | H32 | 109.4° | 109.4° |
| C35 | C40 | H33 | 109.5° | 109.4° |
| N30 | C35 | C41 | 106.2° | 109.5° |
| N30 | C35 | C42 | 110.4° | 109.5° |
| C35 | N30 | H27 | 116.6° | 120.0° |
| C41 | C35 | C42 | 109.7° | 109.5° |
| C35 | C41 | H34 | 109.5° | 109.5° |
| C35 | C41 | H35 | 109.4° | 109.5° |
| C35 | C41 | H36 | 109.5° | 109.4° |
| C35 | C42 | H37 | 109.5° | 109.5° |
| C35 | C42 | H38 | 109.4° | 109.5° |
| C35 | C42 | H39 | 109.4° | 109.4° |
| H31 | C40 | H32 | 109.5° | 109.5° |
| H31 | C40 | H33 | 109.4° | 109.5° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H34 | C41 | H35 | 109.5° | 109.4° |
| H34 | C41 | H36 | 109.5° | 109.5° |
| H35 | C41 | H36 | 109.5° | 109.5° |
| H37 | C42 | H38 | 109.5° | 109.5° |
| H37 | C42 | H39 | 109.5° | 109.4° |
| H38 | C42 | H39 | 109.5° | 109.4° |
| C24 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C24 | N30 | OXT | 104.3° | 179.7° |
| O31 | C24 | N30 | C35 | 5.0° | 0.3° |
| O31 | C24 | N30 | H27 | 174.9° | 179.8° |
| O31 | C24 | OXT | HXT | 90.0° | 0.2° |
| C24 | N30 | C35 | C40 | 57.5° | 60.1° |
| C24 | N30 | C35 | H27 | 180.0° | 179.9° |
| C24 | N30 | C35 | C41 | 176.8° | 60.0° |
| C24 | N30 | C35 | C42 | 64.4° | 180.0° |
| N30 | C24 | OXT | HXT | 90.0° | 180.0° |
| C40 | C35 | N30 | C41 | 119.3° | 120.1° |
| C40 | C35 | N30 | C42 | 121.9° | 120.0° |
| C40 | C35 | C41 | C42 | 120.7° | 120.0° |
| C40 | C35 | N30 | H27 | 122.5° | 120.0° |
| C35 | C40 | H31 | H32 | 120.0° | 119.9° |
| C35 | C40 | H31 | H33 | 120.0° | 120.0° |
| C35 | C40 | H32 | H33 | 120.0° | 120.0° |
| C40 | C35 | C41 | H34 | 180.0° | 180.0° |
| C40 | C35 | C41 | H35 | 60.0° | 60.0° |
| C40 | C35 | C41 | H36 | 60.0° | 60.0° |
| C40 | C35 | C42 | H37 | 180.0° | 60.0° |
| C40 | C35 | C42 | H38 | 60.0° | 60.1° |
| C40 | C35 | C42 | H39 | 60.0° | 180.0° |
| N30 | C35 | C41 | C42 | 119.3° | 120.0° |
| N30 | C35 | C40 | H31 | 180.0° | 60.0° |
| N30 | C35 | C40 | H32 | 60.0° | 180.0° |
| N30 | C35 | C40 | H33 | 60.0° | 60.0° |
| N30 | C35 | C41 | H34 | 60.0° | 60.0° |
| N30 | C35 | C41 | H35 | 180.0° | 180.0° |
| N30 | C35 | C41 | H36 | 60.0° | 60.0° |
| N30 | C35 | C42 | H37 | 57.4° | 59.9° |
| N30 | C35 | C42 | H38 | 62.6° | 180.0° |
| N30 | C35 | C42 | H39 | 177.4° | 60.0° |
| C35 | N30 | C24 | OXT | 99.2° | 180.0° |
| C41 | C35 | N30 | H27 | 3.2° | 119.9° |
| C41 | C35 | C40 | H31 | 62.9° | 60.0° |
| C41 | C35 | C40 | H32 | 177.1° | 60.0° |
| C41 | C35 | C40 | H33 | 57.1° | 180.0° |
| C35 | C41 | H34 | H35 | 120.0° | 120.0° |
| C35 | C41 | H34 | H36 | 120.0° | 120.0° |
| C35 | C41 | H35 | H36 | 120.0° | 119.9° |
| C41 | C35 | C42 | H37 | 59.2° | 179.9° |
| C41 | C35 | C42 | H38 | 179.2° | 60.0° |
| C41 | C35 | C42 | H39 | 60.8° | 60.0° |
| C42 | C35 | N30 | H27 | 115.6° | 0.1° |
| C42 | C35 | C40 | H31 | 57.8° | 180.0° |
| C42 | C35 | C40 | H32 | 62.2° | 60.0° |
| C42 | C35 | C40 | H33 | 177.8° | 60.0° |
| C42 | C35 | C41 | H34 | 59.3° | 60.0° |
| C42 | C35 | C41 | H35 | 60.8° | 60.0° |
| C42 | C35 | C41 | H36 | 179.3° | 180.0° |
| C35 | C42 | H37 | H38 | 120.0° | 120.1° |
| C35 | C42 | H37 | H39 | 120.0° | 119.9° |
| C35 | C42 | H38 | H39 | 120.0° | 119.9° |
| H27 | N30 | C24 | OXT | 80.8° | 0.1° |
| H31 | C40 | H32 | H33 | 120.0° | 120.1° |
| H34 | C41 | H35 | H36 | 120.0° | 120.0° |
| H37 | C42 | H38 | H39 | 120.0° | 119.9° |
