3IT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | sing | 1.39Å | 1.40Å | |
| CAF | CAH | doub | 1.38Å | 1.39Å | |
| CAE | CAG | doub | 1.38Å | 1.39Å | |
| CAH | CAL | sing | 1.41Å | 1.38Å | |
| CAG | CAK | sing | 1.41Å | 1.41Å | |
| CAL | OAC | doub | 1.22Å | 1.23Å | |
| CAL | CAJ | sing | 1.41Å | 1.41Å | |
| CAJ | CAK | doub | 1.40Å | 1.42Å | |
| CAJ | OAD | sing | 1.35Å | 1.32Å | |
| CAK | CAI | sing | 1.48Å | 1.45Å | |
| CAI | CAA | sing | 1.51Å | 1.51Å | |
| CAI | CAB | doub | 1.33Å | 1.56Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| OAD | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | CAH | 130.1° | 129.0° |
| CAF | CAE | CAG | 130.3° | 129.1° |
| CAF | CAE | H9 | 114.8° | 115.5° |
| CAE | CAF | H10 | 114.9° | 115.5° |
| CAF | CAH | CAL | 126.0° | 128.6° |
| CAH | CAF | H10 | 115.0° | 115.5° |
| CAF | CAH | H11 | 117.0° | 115.7° |
| CAE | CAG | CAK | 129.0° | 128.7° |
| CAE | CAG | H8 | 115.5° | 115.6° |
| CAG | CAE | H9 | 114.8° | 115.4° |
| CAH | CAL | OAC | 116.5° | 115.9° |
| CAH | CAL | CAJ | 127.3° | 128.2° |
| CAL | CAH | H11 | 117.0° | 115.7° |
| CAG | CAK | CAJ | 122.0° | 128.4° |
| CAG | CAK | CAI | 119.2° | 115.8° |
| CAK | CAG | H8 | 115.5° | 115.6° |
| OAC | CAL | CAJ | 116.2° | 116.0° |
| CAL | CAJ | CAK | 135.2° | 128.1° |
| CAL | CAJ | OAD | 110.7° | 115.9° |
| CAK | CAJ | OAD | 114.2° | 116.0° |
| CAJ | CAK | CAI | 118.8° | 115.8° |
| CAJ | OAD | H12 | 109.5° | 114.0° |
| CAK | CAI | CAA | 122.4° | 120.0° |
| CAK | CAI | CAB | 125.1° | 120.0° |
| CAA | CAI | CAB | 112.2° | 120.0° |
| CAI | CAA | H5 | 109.5° | 109.5° |
| CAI | CAA | H6 | 109.4° | 109.5° |
| CAI | CAA | H7 | 109.5° | 109.4° |
| CAI | CAB | H1 | 120.0° | 120.0° |
| CAI | CAB | H2 | 120.0° | 120.0° |
| H1 | CAB | H2 | 120.0° | 119.9° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.4° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | CAH | H10 | 180.0° | 180.0° |
| CAF | CAE | CAG | H9 | 180.0° | 180.0° |
| CAE | CAF | CAH | CAL | 5.7° | 0.0° |
| CAF | CAE | CAG | CAK | 0.1° | 0.0° |
| CAF | CAE | CAG | H8 | 179.9° | 180.0° |
| CAE | CAF | CAH | H11 | 174.3° | 180.0° |
| CAH | CAF | CAE | CAG | 3.1° | 0.0° |
| CAF | CAH | CAL | H11 | 180.0° | 180.0° |
| CAF | CAH | CAL | OAC | 179.6° | 180.0° |
| CAF | CAH | CAL | CAJ | 3.4° | 0.3° |
| CAH | CAF | CAE | H9 | 176.9° | 180.0° |
| CAE | CAG | CAK | H8 | 180.0° | 180.0° |
| CAE | CAG | CAK | CAJ | 1.1° | 0.3° |
| CAE | CAG | CAK | CAI | 179.7° | 180.0° |
| CAG | CAE | CAF | H10 | 176.9° | 180.0° |
| CAH | CAL | OAC | CAJ | 177.4° | 179.7° |
| CAH | CAL | CAJ | CAK | 1.9° | 0.7° |
| CAH | CAL | CAJ | OAD | 178.3° | 179.9° |
| CAL | CAH | CAF | H10 | 174.3° | 180.0° |
| CAG | CAK | CAJ | CAL | 3.7° | 0.7° |
| CAG | CAK | CAJ | CAI | 179.2° | 179.7° |
| CAG | CAK | CAJ | OAD | 176.5° | 179.9° |
| CAG | CAK | CAI | CAA | 4.0° | 60.0° |
| CAG | CAK | CAI | CAB | 178.8° | 120.0° |
| CAK | CAG | CAE | H9 | 179.9° | 179.9° |
| OAC | CAL | CAJ | CAK | 175.1° | 179.7° |
| OAC | CAL | CAJ | OAD | 4.7° | 0.2° |
| OAC | CAL | CAH | H11 | 0.4° | 0.1° |
| CAL | CAJ | CAK | OAD | 179.8° | 179.4° |
| CAL | CAJ | CAK | CAI | 177.1° | 179.7° |
| CAJ | CAL | CAH | H11 | 176.7° | 179.7° |
| CAL | CAJ | OAD | H12 | 2.3° | 0.1° |
| CAJ | CAK | CAI | CAA | 175.2° | 120.3° |
| CAJ | CAK | CAI | CAB | 0.4° | 59.8° |
| CAJ | CAK | CAG | H8 | 178.9° | 179.7° |
| CAK | CAJ | OAD | H12 | 177.5° | 179.4° |
| OAD | CAJ | CAK | CAI | 2.7° | 0.2° |
| CAK | CAI | CAA | CAB | 175.4° | 179.9° |
| CAK | CAI | CAB | H1 | 175.2° | 0.1° |
| CAK | CAI | CAB | H2 | 4.8° | 179.7° |
| CAK | CAI | CAA | H5 | 180.0° | 180.0° |
| CAK | CAI | CAA | H6 | 60.0° | 60.0° |
| CAK | CAI | CAA | H7 | 60.0° | 60.0° |
| CAI | CAK | CAG | H8 | 0.3° | 0.0° |
| CAA | CAI | CAB | H1 | 0.0° | 180.0° |
| CAA | CAI | CAB | H2 | 180.0° | 0.2° |
| CAI | CAA | H5 | H6 | 120.0° | 120.0° |
| CAI | CAA | H5 | H7 | 120.0° | 119.9° |
| CAI | CAA | H6 | H7 | 120.0° | 119.9° |
| CAI | CAB | H1 | H2 | 180.0° | 179.8° |
| CAB | CAI | CAA | H5 | 4.7° | 0.0° |
| CAB | CAI | CAA | H6 | 115.4° | 120.0° |
| CAB | CAI | CAA | H7 | 124.6° | 120.0° |
| H5 | CAA | H6 | H7 | 120.0° | 120.0° |
| H8 | CAG | CAE | H9 | 0.1° | 0.0° |
| H9 | CAE | CAF | H10 | 3.1° | 0.0° |
| H10 | CAF | CAH | H11 | 5.7° | 0.0° |
