1XX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAI | sing | 1.53Å | 1.52Å | |
| OAC | CAG | doub | 1.22Å | 1.25Å | |
| CAG | CAI | sing | 1.52Å | 1.43Å | |
| CAG | CAH | sing | 1.41Å | 1.37Å | |
| CAI | OAE | sing | 1.43Å | 1.44Å | |
| CAH | OAD | sing | 1.36Å | 1.32Å | |
| CAH | CAF | doub | 1.34Å | 1.36Å | |
| OAE | CAF | sing | 1.34Å | 1.38Å | |
| CAF | CAA | sing | 1.51Å | 1.48Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| OAD | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAI | CAG | 113.0° | 110.5° |
| CAB | CAI | OAE | 109.7° | 110.5° |
| CAB | CAI | H4 | 109.1° | 110.4° |
| CAI | CAB | H5 | 109.5° | 109.4° |
| CAI | CAB | H6 | 109.4° | 109.5° |
| CAI | CAB | H7 | 109.5° | 109.5° |
| OAC | CAG | CAI | 123.2° | 127.6° |
| OAC | CAG | CAH | 126.3° | 127.6° |
| CAI | CAG | CAH | 110.2° | 104.8° |
| CAG | CAI | OAE | 104.5° | 104.5° |
| CAG | CAI | H4 | 110.2° | 110.4° |
| CAG | CAH | OAD | 125.8° | 125.3° |
| CAG | CAH | CAF | 106.8° | 109.4° |
| CAI | OAE | CAF | 106.7° | 108.7° |
| OAE | CAI | H4 | 110.2° | 110.4° |
| OAD | CAH | CAF | 127.4° | 125.3° |
| CAH | OAD | H8 | 109.5° | 114.0° |
| CAH | CAF | OAE | 111.6° | 112.6° |
| CAH | CAF | CAA | 127.9° | 123.7° |
| OAE | CAF | CAA | 120.6° | 123.7° |
| CAF | CAA | H1 | 109.5° | 109.5° |
| CAF | CAA | H2 | 109.5° | 109.4° |
| CAF | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.4° |
| H6 | CAB | H7 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAI | CAG | OAC | 62.0° | 61.2° |
| CAB | CAI | CAG | OAE | 119.2° | 118.9° |
| CAB | CAI | CAG | H4 | 122.4° | 122.4° |
| CAB | CAI | CAG | CAH | 124.1° | 119.1° |
| CAB | CAI | OAE | H4 | 120.1° | 122.4° |
| CAB | CAI | OAE | CAF | 126.0° | 118.9° |
| CAI | CAB | H5 | H6 | 120.0° | 120.0° |
| CAI | CAB | H5 | H7 | 120.0° | 119.9° |
| CAI | CAB | H6 | H7 | 120.0° | 120.0° |
| OAC | CAG | CAI | CAH | 173.9° | 179.7° |
| OAC | CAG | CAI | OAE | 178.8° | 179.9° |
| OAC | CAG | CAH | OAD | 1.6° | 0.3° |
| OAC | CAG | CAH | CAF | 177.0° | 179.9° |
| OAC | CAG | CAI | H4 | 60.4° | 61.2° |
| CAG | CAI | OAE | H4 | 118.4° | 118.7° |
| CAI | CAG | CAH | OAD | 175.3° | 180.0° |
| CAI | CAG | CAH | CAF | 3.4° | 0.4° |
| CAG | CAI | OAE | CAF | 4.5° | 0.0° |
| CAG | CAI | CAB | H5 | 180.0° | 176.6° |
| CAG | CAI | CAB | H6 | 60.0° | 63.4° |
| CAG | CAI | CAB | H7 | 60.0° | 56.7° |
| CAH | CAG | CAI | OAE | 4.9° | 0.2° |
| CAG | CAH | OAD | CAF | 178.4° | 179.5° |
| CAG | CAH | CAF | OAE | 0.4° | 0.5° |
| CAG | CAH | CAF | CAA | 177.9° | 179.8° |
| CAH | CAG | CAI | H4 | 113.5° | 118.5° |
| CAG | CAH | OAD | H8 | 0.7° | 0.0° |
| CAI | OAE | CAF | CAH | 2.7° | 0.3° |
| CAI | OAE | CAF | CAA | 178.9° | 180.0° |
| OAE | CAI | CAB | H5 | 63.8° | 61.4° |
| OAE | CAI | CAB | H6 | 176.2° | 178.6° |
| OAE | CAI | CAB | H7 | 56.3° | 58.5° |
| OAD | CAH | CAF | OAE | 178.2° | 180.0° |
| OAD | CAH | CAF | CAA | 3.5° | 0.2° |
| CAH | CAF | OAE | CAA | 178.4° | 179.7° |
| CAH | CAF | CAA | H1 | 178.2° | 179.7° |
| CAH | CAF | CAA | H2 | 58.1° | 60.3° |
| CAH | CAF | CAA | H3 | 61.8° | 59.7° |
| CAF | CAH | OAD | H8 | 177.7° | 179.6° |
| OAE | CAF | CAA | H1 | 0.0° | 0.0° |
| OAE | CAF | CAA | H2 | 120.0° | 120.0° |
| OAE | CAF | CAA | H3 | 120.0° | 120.0° |
| CAF | OAE | CAI | H4 | 113.9° | 118.7° |
| CAF | CAA | H1 | H2 | 120.0° | 120.0° |
| CAF | CAA | H1 | H3 | 120.0° | 120.0° |
| CAF | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H4 | CAI | CAB | H5 | 57.0° | 61.0° |
| H4 | CAI | CAB | H6 | 63.0° | 59.0° |
| H4 | CAI | CAB | H7 | 177.0° | 179.1° |
| H5 | CAB | H6 | H7 | 120.0° | 120.0° |
