3XX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAG | sing | 1.51Å | 1.52Å | |
| OAD | CAH | sing | 1.36Å | 1.33Å | |
| CAG | CAH | doub | 1.35Å | 1.35Å | |
| CAG | OAF | sing | 1.34Å | 1.41Å | |
| CAH | CAI | sing | 1.42Å | 1.39Å | |
| CAI | OAC | doub | 1.22Å | 1.29Å | |
| CAI | CAJ | sing | 1.48Å | 1.38Å | |
| OAF | CAJ | sing | 1.36Å | 1.37Å | |
| CAJ | CAE | doub | 1.34Å | 1.32Å | |
| CAE | CAA | sing | 1.51Å | 1.42Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAG | CAH | 126.9° | 124.3° |
| CAB | CAG | OAF | 126.3° | 124.3° |
| CAG | CAB | H2 | 109.5° | 109.5° |
| CAG | CAB | H3 | 109.5° | 109.5° |
| CAG | CAB | H4 | 109.4° | 109.5° |
| OAD | CAH | CAG | 121.3° | 126.2° |
| OAD | CAH | CAI | 127.6° | 126.2° |
| CAH | OAD | H1 | 109.5° | 114.0° |
| CAH | CAG | OAF | 106.8° | 111.4° |
| CAG | CAH | CAI | 110.5° | 107.6° |
| CAG | OAF | CAJ | 107.5° | 110.1° |
| CAH | CAI | OAC | 124.6° | 127.6° |
| CAH | CAI | CAJ | 105.9° | 104.9° |
| OAC | CAI | CAJ | 129.4° | 127.5° |
| CAI | CAJ | OAF | 109.2° | 106.0° |
| CAI | CAJ | CAE | 138.1° | 127.0° |
| OAF | CAJ | CAE | 112.5° | 127.0° |
| CAJ | CAE | CAA | 131.2° | 120.0° |
| CAJ | CAE | H5 | 114.4° | 120.0° |
| CAA | CAE | H5 | 114.4° | 120.0° |
| CAE | CAA | H6 | 109.5° | 109.5° |
| CAE | CAA | H7 | 109.5° | 109.5° |
| CAE | CAA | H8 | 109.5° | 109.5° |
| H2 | CAB | H3 | 109.4° | 109.4° |
| H2 | CAB | H4 | 109.5° | 109.5° |
| H3 | CAB | H4 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAG | CAH | OAD | 5.3° | 0.0° |
| CAB | CAG | CAH | OAF | 179.3° | 180.0° |
| CAB | CAG | CAH | CAI | 177.2° | 180.0° |
| CAB | CAG | OAF | CAJ | 177.2° | 179.8° |
| CAG | CAB | H2 | H3 | 120.0° | 120.0° |
| CAG | CAB | H2 | H4 | 120.0° | 120.1° |
| CAG | CAB | H3 | H4 | 120.0° | 120.0° |
| OAD | CAH | CAG | CAI | 171.9° | 180.0° |
| OAD | CAH | CAG | OAF | 175.4° | 180.0° |
| OAD | CAH | CAI | OAC | 2.8° | 0.0° |
| OAD | CAH | CAI | CAJ | 173.3° | 179.8° |
| CAG | CAH | CAI | OAC | 174.1° | 180.0° |
| CAG | CAH | CAI | CAJ | 2.1° | 0.2° |
| CAH | CAG | OAF | CAJ | 3.5° | 0.2° |
| CAG | CAH | OAD | H1 | 171.7° | 180.0° |
| CAH | CAG | CAB | H2 | 179.1° | 90.0° |
| CAH | CAG | CAB | H3 | 59.2° | 150.0° |
| CAH | CAG | CAB | H4 | 60.8° | 30.0° |
| OAF | CAG | CAH | CAI | 3.5° | 0.0° |
| CAG | OAF | CAJ | CAI | 2.3° | 0.3° |
| CAG | OAF | CAJ | CAE | 177.7° | 179.7° |
| OAF | CAG | CAB | H2 | 0.0° | 89.9° |
| OAF | CAG | CAB | H3 | 120.0° | 30.0° |
| OAF | CAG | CAB | H4 | 120.0° | 150.0° |
| CAH | CAI | OAC | CAJ | 175.2° | 179.7° |
| CAH | CAI | CAJ | OAF | 0.2° | 0.3° |
| CAH | CAI | CAJ | CAE | 173.9° | 179.7° |
| CAI | CAH | OAD | H1 | 1.3° | 0.0° |
| OAC | CAI | CAJ | OAF | 176.1° | 179.9° |
| OAC | CAI | CAJ | CAE | 10.2° | 0.1° |
| CAI | CAJ | OAF | CAE | 175.4° | 180.0° |
| CAI | CAJ | CAE | CAA | 10.5° | 0.1° |
| CAI | CAJ | CAE | H5 | 169.5° | 180.0° |
| OAF | CAJ | CAE | CAA | 176.0° | 179.9° |
| OAF | CAJ | CAE | H5 | 4.0° | 0.0° |
| CAJ | CAE | CAA | H5 | 180.0° | 179.9° |
| CAJ | CAE | CAA | H6 | 180.0° | 180.0° |
| CAJ | CAE | CAA | H7 | 60.0° | 60.1° |
| CAJ | CAE | CAA | H8 | 60.0° | 59.9° |
| CAE | CAA | H6 | H7 | 120.0° | 120.0° |
| CAE | CAA | H6 | H8 | 120.0° | 120.1° |
| CAE | CAA | H7 | H8 | 120.0° | 120.1° |
| H2 | CAB | H3 | H4 | 120.0° | 120.0° |
| H5 | CAE | CAA | H6 | 0.0° | 0.1° |
| H5 | CAE | CAA | H7 | 120.0° | 120.1° |
| H5 | CAE | CAA | H8 | 120.0° | 119.9° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
