CJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | sing | 1.53Å | 1.53Å | |
| CAG | OAF | sing | 1.45Å | 1.44Å | |
| OAF | CAD | sing | 1.34Å | 1.38Å | |
| CAI | CAC | sing | 1.53Å | 1.52Å | |
| CAD | CAC | sing | 1.51Å | 1.55Å | |
| CAD | OAE | doub | 1.21Å | 1.24Å | |
| CAC | CAB | sing | 1.51Å | 1.55Å | |
| CAB | OAJ | doub | 1.21Å | 1.24Å | |
| CAB | CAA | sing | 1.51Å | 1.54Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | OAF | 110.6° | 109.5° |
| CAG | CAH | H1 | 109.5° | 109.4° |
| CAG | CAH | H2 | 109.5° | 109.5° |
| CAG | CAH | H3 | 109.4° | 109.5° |
| CAH | CAG | H4 | 109.2° | 109.5° |
| CAH | CAG | H5 | 109.2° | 109.4° |
| CAG | OAF | CAD | 113.4° | 117.0° |
| OAF | CAG | H4 | 109.2° | 109.5° |
| OAF | CAG | H5 | 109.2° | 109.5° |
| OAF | CAD | CAC | 113.7° | 120.0° |
| OAF | CAD | OAE | 123.7° | 120.0° |
| CAI | CAC | CAD | 109.9° | 109.4° |
| CAI | CAC | CAB | 110.9° | 109.5° |
| CAI | CAC | H6 | 106.9° | 109.5° |
| CAC | CAI | H7 | 109.5° | 109.4° |
| CAC | CAI | H8 | 109.5° | 109.5° |
| CAC | CAI | H9 | 109.5° | 109.5° |
| CAC | CAD | OAE | 122.5° | 120.0° |
| CAD | CAC | CAB | 115.7° | 109.4° |
| CAD | CAC | H6 | 106.4° | 109.5° |
| CAC | CAB | OAJ | 122.4° | 120.0° |
| CAC | CAB | CAA | 116.3° | 120.0° |
| CAB | CAC | H6 | 106.5° | 109.5° |
| OAJ | CAB | CAA | 120.6° | 120.0° |
| CAB | CAA | H10 | 109.5° | 109.4° |
| CAB | CAA | H11 | 109.5° | 109.4° |
| CAB | CAA | H12 | 109.5° | 109.5° |
| H1 | CAH | H2 | 109.4° | 109.5° |
| H1 | CAH | H3 | 109.5° | 109.5° |
| H2 | CAH | H3 | 109.5° | 109.5° |
| H4 | CAG | H5 | 109.5° | 109.4° |
| H7 | CAI | H8 | 109.4° | 109.5° |
| H7 | CAI | H9 | 109.5° | 109.5° |
| H8 | CAI | H9 | 109.5° | 109.5° |
| H10 | CAA | H11 | 109.5° | 109.4° |
| H10 | CAA | H12 | 109.4° | 109.5° |
| H11 | CAA | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | OAF | H4 | 120.2° | 120.0° |
| CAH | CAG | OAF | H5 | 120.2° | 120.0° |
| CAH | CAG | OAF | CAD | 177.5° | 180.0° |
| CAG | CAH | H1 | H2 | 120.0° | 120.0° |
| CAG | CAH | H1 | H3 | 120.0° | 120.0° |
| CAG | CAH | H2 | H3 | 120.0° | 120.0° |
| CAH | CAG | H4 | H5 | 119.5° | 119.9° |
| CAG | OAF | CAD | CAC | 148.6° | 180.0° |
| CAG | OAF | CAD | OAE | 34.9° | 0.0° |
| OAF | CAG | CAH | H1 | 180.0° | 60.0° |
| OAF | CAG | CAH | H2 | 60.0° | 60.0° |
| OAF | CAG | CAH | H3 | 60.0° | 180.0° |
| OAF | CAG | H4 | H5 | 119.5° | 120.0° |
| OAF | CAD | CAC | CAI | 75.8° | 60.0° |
| OAF | CAD | CAC | OAE | 176.5° | 180.0° |
| OAF | CAD | CAC | CAB | 157.6° | 180.0° |
| CAD | OAF | CAG | H4 | 57.3° | 60.0° |
| CAD | OAF | CAG | H5 | 62.3° | 60.0° |
| OAF | CAD | CAC | H6 | 39.5° | 60.0° |
| CAI | CAC | CAD | CAB | 126.6° | 120.0° |
| CAI | CAC | CAD | H6 | 115.4° | 120.0° |
| CAI | CAC | CAD | OAE | 107.6° | 120.0° |
| CAI | CAC | CAB | H6 | 115.9° | 120.1° |
| CAI | CAC | CAB | OAJ | 15.7° | 89.9° |
| CAI | CAC | CAB | CAA | 173.6° | 90.0° |
| CAC | CAI | H7 | H8 | 120.0° | 120.0° |
| CAC | CAI | H7 | H9 | 120.0° | 120.0° |
| CAC | CAI | H8 | H9 | 120.0° | 120.0° |
| CAD | CAC | CAB | H6 | 118.0° | 120.0° |
| CAD | CAC | CAB | OAJ | 141.8° | 30.0° |
| CAD | CAC | CAB | CAA | 47.5° | 150.0° |
| CAD | CAC | CAI | H7 | 180.0° | 180.0° |
| CAD | CAC | CAI | H8 | 60.0° | 60.0° |
| CAD | CAC | CAI | H9 | 60.0° | 60.0° |
| OAE | CAD | CAC | CAB | 18.9° | 0.0° |
| OAE | CAD | CAC | H6 | 137.0° | 120.0° |
| CAC | CAB | OAJ | CAA | 170.3° | 179.9° |
| CAB | CAC | CAI | H7 | 50.8° | 60.0° |
| CAB | CAC | CAI | H8 | 69.2° | 60.0° |
| CAB | CAC | CAI | H9 | 170.8° | 180.0° |
| CAC | CAB | CAA | H10 | 170.9° | 0.1° |
| CAC | CAB | CAA | H11 | 50.9° | 120.0° |
| CAC | CAB | CAA | H12 | 69.1° | 119.9° |
| OAJ | CAB | CAC | H6 | 100.2° | 150.0° |
| OAJ | CAB | CAA | H10 | 0.0° | 180.0° |
| OAJ | CAB | CAA | H11 | 120.0° | 60.1° |
| OAJ | CAB | CAA | H12 | 120.0° | 60.0° |
| CAA | CAB | CAC | H6 | 70.5° | 30.1° |
| CAB | CAA | H10 | H11 | 120.0° | 119.9° |
| CAB | CAA | H10 | H12 | 120.0° | 120.1° |
| CAB | CAA | H11 | H12 | 120.0° | 120.1° |
| H1 | CAH | H2 | H3 | 120.0° | 120.0° |
| H1 | CAH | CAG | H4 | 59.8° | 60.0° |
| H1 | CAH | CAG | H5 | 59.9° | 179.9° |
| H2 | CAH | CAG | H4 | 60.2° | 180.0° |
| H2 | CAH | CAG | H5 | 179.8° | 60.1° |
| H3 | CAH | CAG | H4 | 179.8° | 59.9° |
| H3 | CAH | CAG | H5 | 60.2° | 60.0° |
| H6 | CAC | CAI | H7 | 64.9° | 60.0° |
| H6 | CAC | CAI | H8 | 175.1° | 180.0° |
| H6 | CAC | CAI | H9 | 55.1° | 60.0° |
| H7 | CAI | H8 | H9 | 120.0° | 120.0° |
| H10 | CAA | H11 | H12 | 119.9° | 120.0° |
