3GZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | sing | 1.53Å | 1.54Å | |
| CAJ | CAI | sing | 1.53Å | 1.54Å | |
| CAK | CAL | sing | 1.51Å | 1.54Å | |
| CAI | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAG | sing | 1.53Å | 1.54Å | |
| CAE | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAA | sing | 1.53Å | 1.54Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| CAB | H16 | sing | 1.08Å | 1.08Å | |
| CAD | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | CAI | 113.0° | 109.5° |
| CAJ | CAK | CAL | 110.9° | 109.5° |
| CAK | CAJ | H10 | 108.6° | 109.5° |
| CAK | CAJ | H11 | 108.6° | 109.5° |
| CAJ | CAK | H12 | 109.1° | 109.4° |
| CAJ | CAK | H13 | 109.1° | 109.4° |
| CAJ | CAI | CAH | 113.0° | 109.5° |
| CAJ | CAI | H8 | 108.6° | 109.5° |
| CAJ | CAI | H9 | 108.6° | 109.5° |
| CAI | CAJ | H10 | 108.6° | 109.5° |
| CAI | CAJ | H11 | 108.6° | 109.4° |
| CAK | CAL | CAE | 120.7° | 120.0° |
| CAK | CAL | CAF | 119.5° | 120.0° |
| CAL | CAK | H12 | 109.1° | 109.5° |
| CAL | CAK | H13 | 109.1° | 109.5° |
| CAI | CAH | CAG | 111.7° | 109.5° |
| CAI | CAH | H6 | 108.9° | 109.5° |
| CAI | CAH | H7 | 108.9° | 109.5° |
| CAH | CAI | H8 | 108.6° | 109.5° |
| CAH | CAI | H9 | 108.6° | 109.5° |
| CAH | CAG | CAA | 110.8° | 109.5° |
| CAH | CAG | H4 | 109.1° | 109.4° |
| CAH | CAG | H5 | 109.1° | 109.5° |
| CAG | CAH | H6 | 108.9° | 109.4° |
| CAG | CAH | H7 | 108.9° | 109.5° |
| CAL | CAE | CAC | 120.0° | 120.0° |
| CAE | CAL | CAF | 119.9° | 120.1° |
| CAL | CAE | H14 | 120.0° | 120.0° |
| CAE | CAC | CAB | 120.1° | 120.0° |
| CAC | CAE | H14 | 120.0° | 120.0° |
| CAE | CAC | H15 | 119.9° | 120.0° |
| CAL | CAF | CAD | 120.2° | 119.9° |
| CAL | CAF | H18 | 119.9° | 120.1° |
| CAG | CAA | H1 | 109.5° | 109.5° |
| CAG | CAA | H2 | 109.5° | 109.5° |
| CAG | CAA | H3 | 109.4° | 109.4° |
| CAA | CAG | H4 | 109.1° | 109.5° |
| CAA | CAG | H5 | 109.1° | 109.5° |
| CAC | CAB | CAD | 119.9° | 120.0° |
| CAB | CAC | H15 | 120.0° | 120.0° |
| CAC | CAB | H16 | 120.0° | 120.0° |
| CAF | CAD | CAB | 120.0° | 120.0° |
| CAF | CAD | H17 | 120.0° | 120.0° |
| CAD | CAF | H18 | 119.9° | 120.0° |
| CAD | CAB | H16 | 120.0° | 120.0° |
| CAB | CAD | H17 | 120.0° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAG | H5 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.4° |
| H8 | CAI | H9 | 109.4° | 109.4° |
| H10 | CAJ | H11 | 109.5° | 109.4° |
| H12 | CAK | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | CAI | H10 | 120.5° | 120.1° |
| CAK | CAJ | CAI | H11 | 120.5° | 120.0° |
| CAJ | CAK | CAL | H12 | 120.2° | 120.0° |
| CAJ | CAK | CAL | H13 | 120.2° | 119.9° |
| CAK | CAJ | CAI | CAH | 62.1° | 180.0° |
| CAJ | CAK | CAL | CAE | 80.2° | 89.7° |
| CAJ | CAK | CAL | CAF | 99.2° | 90.0° |
| CAK | CAJ | CAI | H8 | 177.3° | 59.9° |
| CAK | CAJ | CAI | H9 | 58.4° | 60.0° |
| CAK | CAJ | H10 | H11 | 118.4° | 120.0° |
| CAJ | CAK | H12 | H13 | 119.4° | 119.9° |
| CAI | CAJ | CAK | CAL | 60.2° | 180.0° |
| CAJ | CAI | CAH | H8 | 120.5° | 120.0° |
| CAJ | CAI | CAH | H9 | 120.6° | 120.1° |
| CAJ | CAI | CAH | CAG | 179.0° | 180.0° |
| CAJ | CAI | CAH | H6 | 58.7° | 60.0° |
| CAJ | CAI | CAH | H7 | 60.7° | 59.9° |
| CAJ | CAI | H8 | H9 | 118.4° | 120.0° |
| CAI | CAJ | H10 | H11 | 118.4° | 119.9° |
| CAI | CAJ | CAK | H12 | 179.6° | 60.0° |
| CAI | CAJ | CAK | H13 | 60.0° | 60.0° |
| CAK | CAL | CAE | CAF | 179.4° | 179.8° |
| CAK | CAL | CAE | CAC | 179.4° | 180.0° |
| CAK | CAL | CAF | CAD | 179.5° | 179.8° |
| CAL | CAK | CAJ | H10 | 179.3° | 60.0° |
| CAL | CAK | CAJ | H11 | 60.3° | 60.0° |
| CAL | CAK | H12 | H13 | 119.4° | 120.1° |
| CAK | CAL | CAE | H14 | 0.6° | 0.0° |
| CAK | CAL | CAF | H18 | 0.6° | 0.0° |
| CAI | CAH | CAG | H6 | 120.3° | 120.0° |
| CAI | CAH | CAG | H7 | 120.3° | 120.1° |
| CAI | CAH | CAG | CAA | 179.9° | 180.0° |
| CAI | CAH | CAG | H4 | 59.9° | 60.0° |
| CAI | CAH | CAG | H5 | 59.7° | 60.0° |
| CAI | CAH | H6 | H7 | 119.0° | 120.0° |
| CAH | CAI | H8 | H9 | 118.4° | 120.0° |
| CAH | CAI | CAJ | H10 | 58.4° | 60.0° |
| CAH | CAI | CAJ | H11 | 177.4° | 60.0° |
| CAH | CAG | CAA | H4 | 120.2° | 119.9° |
| CAH | CAG | CAA | H5 | 120.2° | 120.0° |
| CAH | CAG | CAA | H1 | 180.0° | 180.0° |
| CAH | CAG | CAA | H2 | 60.0° | 59.9° |
| CAH | CAG | CAA | H3 | 60.0° | 60.1° |
| CAH | CAG | H4 | H5 | 119.4° | 120.0° |
| CAG | CAH | H6 | H7 | 119.0° | 120.0° |
| CAG | CAH | CAI | H8 | 60.4° | 60.0° |
| CAG | CAH | CAI | H9 | 58.5° | 59.9° |
| CAL | CAE | CAC | H14 | 180.0° | 180.0° |
| CAL | CAE | CAC | CAB | 0.2° | 0.0° |
| CAE | CAL | CAF | CAD | 0.1° | 0.4° |
| CAE | CAL | CAK | H12 | 40.0° | 150.3° |
| CAE | CAL | CAK | H13 | 159.6° | 30.2° |
| CAL | CAE | CAC | H15 | 179.8° | 180.0° |
| CAE | CAL | CAF | H18 | 180.0° | 179.7° |
| CAC | CAE | CAL | CAF | 0.0° | 0.2° |
| CAE | CAC | CAB | H15 | 180.0° | 180.0° |
| CAE | CAC | CAB | CAD | 0.4° | 0.0° |
| CAE | CAC | CAB | H16 | 179.7° | 179.9° |
| CAL | CAF | CAD | H18 | 180.0° | 179.8° |
| CAL | CAF | CAD | CAB | 0.1° | 0.4° |
| CAF | CAL | CAK | H12 | 140.6° | 30.0° |
| CAF | CAL | CAK | H13 | 21.1° | 150.0° |
| CAF | CAL | CAE | H14 | 179.9° | 179.7° |
| CAL | CAF | CAD | H17 | 179.9° | 179.7° |
| CAG | CAA | H1 | H2 | 120.0° | 120.0° |
| CAG | CAA | H1 | H3 | 120.0° | 119.9° |
| CAG | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | CAG | H4 | H5 | 119.4° | 120.0° |
| CAA | CAG | CAH | H6 | 59.6° | 60.0° |
| CAA | CAG | CAH | H7 | 59.8° | 59.9° |
| CAC | CAB | CAD | CAF | 0.3° | 0.2° |
| CAC | CAB | CAD | H16 | 180.0° | 179.9° |
| CAB | CAC | CAE | H14 | 179.8° | 180.0° |
| CAC | CAB | CAD | H17 | 179.7° | 180.0° |
| CAF | CAD | CAB | H17 | 180.0° | 179.8° |
| CAF | CAD | CAB | H16 | 179.7° | 179.9° |
| CAD | CAB | CAC | H15 | 179.6° | 180.0° |
| CAB | CAD | CAF | H18 | 179.9° | 179.8° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAG | H4 | 59.8° | 60.0° |
| H1 | CAA | CAG | H5 | 59.8° | 60.0° |
| H2 | CAA | CAG | H4 | 179.8° | 60.0° |
| H2 | CAA | CAG | H5 | 60.2° | 180.0° |
| H3 | CAA | CAG | H4 | 60.2° | 180.0° |
| H3 | CAA | CAG | H5 | 179.8° | 60.0° |
| H4 | CAG | CAH | H6 | 179.8° | 180.0° |
| H4 | CAG | CAH | H7 | 60.4° | 60.0° |
| H5 | CAG | CAH | H6 | 60.6° | 60.0° |
| H5 | CAG | CAH | H7 | 180.0° | 180.0° |
| H6 | CAH | CAI | H8 | 179.2° | 180.0° |
| H6 | CAH | CAI | H9 | 61.9° | 60.1° |
| H7 | CAH | CAI | H8 | 59.9° | 60.1° |
| H7 | CAH | CAI | H9 | 178.8° | 180.0° |
| H8 | CAI | CAJ | H10 | 62.1° | 180.0° |
| H8 | CAI | CAJ | H11 | 56.8° | 60.1° |
| H9 | CAI | CAJ | H10 | 179.0° | 60.1° |
| H9 | CAI | CAJ | H11 | 62.1° | 180.0° |
| H10 | CAJ | CAK | H12 | 59.1° | 180.0° |
| H10 | CAJ | CAK | H13 | 60.5° | 60.0° |
| H11 | CAJ | CAK | H12 | 59.9° | 60.0° |
| H11 | CAJ | CAK | H13 | 179.4° | 180.0° |
| H14 | CAE | CAC | H15 | 0.2° | 0.0° |
| H15 | CAC | CAB | H16 | 0.3° | 0.1° |
| H16 | CAB | CAD | H17 | 0.3° | 0.0° |
| H17 | CAD | CAF | H18 | 0.1° | 0.1° |
