72E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAF | sing | 1.51Å | 1.53Å | |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAG | sing | 1.48Å | 1.54Å | |
| CAA | CAB | doub | 1.39Å | 1.38Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAJ | SAM | sing | 1.76Å | 1.82Å | |
| NAP | SAM | sing | 1.66Å | 1.70Å | |
| OAO | SAM | doub | 1.42Å | 1.63Å | |
| SAM | OAN | doub | 1.42Å | 1.63Å | |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| NAP | H10 | sing | 0.97Å | 1.00Å | |
| NAP | H11 | sing | 0.97Å | 1.00Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAF | CAE | 117.8° | 120.0° |
| CAQ | CAF | CAA | 122.8° | 120.1° |
| CAF | CAQ | H1 | 109.5° | 109.4° |
| CAF | CAQ | H2 | 109.5° | 109.5° |
| CAF | CAQ | H3 | 109.5° | 109.5° |
| CAF | CAE | CAD | 120.8° | 120.1° |
| CAE | CAF | CAA | 119.4° | 119.9° |
| CAF | CAE | H4 | 119.6° | 119.9° |
| CAE | CAD | CAC | 120.0° | 120.3° |
| CAD | CAE | H4 | 119.6° | 120.0° |
| CAE | CAD | H5 | 120.0° | 119.9° |
| CAF | CAA | CAG | 125.8° | 120.1° |
| CAF | CAA | CAB | 119.3° | 119.7° |
| CAD | CAC | CAB | 119.2° | 120.1° |
| CAC | CAD | H5 | 120.0° | 119.8° |
| CAD | CAC | H6 | 120.4° | 120.0° |
| CAG | CAA | CAB | 114.5° | 120.2° |
| CAA | CAG | CAH | 122.8° | 120.1° |
| CAA | CAG | CAL | 118.0° | 120.1° |
| CAA | CAB | CAC | 121.2° | 119.9° |
| CAA | CAB | H7 | 119.4° | 120.0° |
| CAB | CAC | H6 | 120.4° | 119.9° |
| CAC | CAB | H7 | 119.4° | 120.0° |
| CAH | CAG | CAL | 118.9° | 119.8° |
| CAG | CAH | CAI | 119.8° | 119.8° |
| CAG | CAH | H8 | 120.1° | 120.1° |
| CAG | CAL | CAK | 121.2° | 119.9° |
| CAG | CAL | H13 | 119.4° | 120.1° |
| CAH | CAI | CAJ | 120.5° | 120.1° |
| CAI | CAH | H8 | 120.1° | 120.0° |
| CAH | CAI | H9 | 119.7° | 119.9° |
| CAL | CAK | CAJ | 120.0° | 120.1° |
| CAL | CAK | H12 | 120.0° | 120.0° |
| CAK | CAL | H13 | 119.4° | 120.0° |
| CAI | CAJ | CAK | 119.5° | 120.3° |
| CAI | CAJ | SAM | 122.4° | 119.8° |
| CAJ | CAI | H9 | 119.7° | 120.0° |
| CAK | CAJ | SAM | 118.1° | 119.9° |
| CAJ | CAK | H12 | 120.0° | 119.9° |
| CAJ | SAM | NAP | 110.5° | 107.2° |
| CAJ | SAM | OAO | 108.1° | 106.4° |
| CAJ | SAM | OAN | 106.2° | 106.4° |
| NAP | SAM | OAO | 110.5° | 106.4° |
| NAP | SAM | OAN | 110.5° | 106.4° |
| SAM | NAP | H10 | 109.5° | 120.0° |
| SAM | NAP | H11 | 109.5° | 120.0° |
| OAO | SAM | OAN | 110.9° | 123.2° |
| H1 | CAQ | H2 | 109.5° | 109.5° |
| H1 | CAQ | H3 | 109.4° | 109.5° |
| H2 | CAQ | H3 | 109.5° | 109.5° |
| H10 | NAP | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAF | CAE | CAA | 178.1° | 179.8° |
| CAQ | CAF | CAE | CAD | 179.8° | 180.0° |
| CAQ | CAF | CAA | CAG | 5.4° | 0.0° |
| CAQ | CAF | CAA | CAB | 178.2° | 179.7° |
| CAF | CAQ | H1 | H2 | 120.0° | 120.0° |
| CAF | CAQ | H1 | H3 | 120.0° | 120.0° |
| CAF | CAQ | H2 | H3 | 120.0° | 120.0° |
| CAQ | CAF | CAE | H4 | 0.1° | 0.0° |
| CAF | CAE | CAD | H4 | 180.0° | 180.0° |
| CAF | CAE | CAD | CAC | 0.3° | 0.1° |
| CAE | CAF | CAA | CAG | 176.6° | 179.8° |
| CAE | CAF | CAA | CAB | 3.8° | 0.5° |
| CAE | CAF | CAQ | H1 | 90.9° | 89.8° |
| CAE | CAF | CAQ | H2 | 149.1° | 30.3° |
| CAE | CAF | CAQ | H3 | 29.1° | 150.3° |
| CAF | CAE | CAD | H5 | 179.7° | 180.0° |
| CAD | CAE | CAF | CAA | 1.8° | 0.2° |
| CAE | CAD | CAC | H5 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.2° | 0.0° |
| CAE | CAD | CAC | H6 | 179.8° | 179.9° |
| CAF | CAA | CAG | CAB | 173.1° | 179.7° |
| CAF | CAA | CAB | CAC | 4.0° | 0.6° |
| CAF | CAA | CAG | CAH | 128.6° | 130.0° |
| CAF | CAA | CAG | CAL | 57.2° | 50.3° |
| CAA | CAF | CAQ | H1 | 91.1° | 90.0° |
| CAA | CAF | CAQ | H2 | 28.9° | 150.0° |
| CAA | CAF | CAQ | H3 | 148.9° | 30.0° |
| CAA | CAF | CAE | H4 | 178.2° | 179.8° |
| CAF | CAA | CAB | H7 | 176.0° | 179.8° |
| CAD | CAC | CAB | CAA | 1.9° | 0.3° |
| CAD | CAC | CAB | H6 | 180.0° | 180.0° |
| CAC | CAD | CAE | H4 | 179.7° | 180.0° |
| CAD | CAC | CAB | H7 | 178.0° | 180.0° |
| CAG | CAA | CAB | CAC | 177.5° | 179.7° |
| CAA | CAG | CAH | CAL | 174.1° | 179.7° |
| CAA | CAG | CAH | CAI | 176.6° | 180.0° |
| CAA | CAG | CAL | CAK | 177.5° | 179.8° |
| CAG | CAA | CAB | H7 | 2.4° | 0.0° |
| CAA | CAG | CAH | H8 | 3.3° | 0.1° |
| CAA | CAG | CAL | H13 | 2.5° | 0.1° |
| CAA | CAB | CAC | H7 | 180.0° | 179.7° |
| CAB | CAA | CAG | CAH | 58.3° | 49.7° |
| CAB | CAA | CAG | CAL | 115.9° | 130.0° |
| CAA | CAB | CAC | H6 | 178.0° | 179.8° |
| CAB | CAC | CAD | H5 | 179.8° | 180.0° |
| CAG | CAH | CAI | H8 | 180.0° | 179.9° |
| CAH | CAG | CAL | CAK | 3.1° | 0.6° |
| CAG | CAH | CAI | CAJ | 1.0° | 0.0° |
| CAG | CAH | CAI | H9 | 179.0° | 180.0° |
| CAH | CAG | CAL | H13 | 176.9° | 179.7° |
| CAL | CAG | CAH | CAI | 2.5° | 0.3° |
| CAG | CAL | CAK | H13 | 180.0° | 179.7° |
| CAG | CAL | CAK | CAJ | 2.1° | 0.5° |
| CAL | CAG | CAH | H8 | 177.4° | 179.8° |
| CAG | CAL | CAK | H12 | 177.9° | 179.7° |
| CAH | CAI | CAJ | H9 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.1° | 0.0° |
| CAH | CAI | CAJ | SAM | 179.3° | 180.0° |
| CAL | CAK | CAJ | CAI | 0.5° | 0.2° |
| CAL | CAK | CAJ | H12 | 180.0° | 179.7° |
| CAL | CAK | CAJ | SAM | 178.8° | 179.7° |
| CAI | CAJ | CAK | SAM | 179.3° | 180.0° |
| CAI | CAJ | SAM | NAP | 129.2° | 90.0° |
| CAI | CAJ | SAM | OAO | 8.2° | 23.5° |
| CAI | CAJ | SAM | OAN | 110.9° | 156.5° |
| CAJ | CAI | CAH | H8 | 179.0° | 179.9° |
| CAI | CAJ | CAK | H12 | 179.5° | 180.0° |
| CAK | CAJ | SAM | NAP | 51.6° | 90.0° |
| CAK | CAJ | SAM | OAO | 172.6° | 156.5° |
| CAK | CAJ | SAM | OAN | 68.4° | 23.5° |
| CAK | CAJ | CAI | H9 | 179.9° | 180.0° |
| CAJ | CAK | CAL | H13 | 177.9° | 179.8° |
| CAJ | SAM | NAP | OAO | 119.6° | 113.6° |
| CAJ | SAM | NAP | OAN | 117.3° | 113.5° |
| CAJ | SAM | OAO | OAN | 116.1° | 123.0° |
| SAM | CAJ | CAI | H9 | 0.7° | 0.0° |
| CAJ | SAM | NAP | H10 | 180.0° | 150.0° |
| CAJ | SAM | NAP | H11 | 60.0° | 30.0° |
| SAM | CAJ | CAK | H12 | 1.2° | 0.0° |
| NAP | SAM | OAO | OAN | 122.9° | 122.9° |
| SAM | NAP | H10 | H11 | 120.0° | 180.0° |
| OAO | SAM | NAP | H10 | 60.4° | 96.5° |
| OAO | SAM | NAP | H11 | 59.5° | 83.5° |
| OAN | SAM | NAP | H10 | 62.7° | 36.4° |
| OAN | SAM | NAP | H11 | 177.3° | 143.6° |
| H1 | CAQ | H2 | H3 | 120.0° | 120.0° |
| H4 | CAE | CAD | H5 | 0.3° | 0.0° |
| H5 | CAD | CAC | H6 | 0.2° | 0.0° |
| H6 | CAC | CAB | H7 | 2.0° | 0.1° |
| H8 | CAH | CAI | H9 | 1.0° | 0.0° |
| H12 | CAK | CAL | H13 | 2.1° | 0.1° |
