AO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.37Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.40Å | 1.34Å | Aromatic |
| CAC | CAD | doub | 1.39Å | 1.33Å | Aromatic |
| CAE | CAD | sing | 1.42Å | 1.33Å | Aromatic |
| CAE | CAI | sing | 1.44Å | 1.33Å | Aromatic |
| OAN | CAM | doub | 1.21Å | 1.23Å | |
| CAD | NAG | sing | 1.37Å | 1.32Å | Aromatic |
| CAS | CAR | sing | 1.53Å | 1.53Å | |
| CAI | CAM | sing | 1.47Å | 1.33Å | |
| CAI | CAH | doub | 1.41Å | 1.35Å | Aromatic |
| CAM | CAL | sing | 1.52Å | 1.39Å | |
| NAG | CAH | sing | 1.36Å | 1.34Å | Aromatic |
| CAH | CAJ | sing | 1.47Å | 1.37Å | |
| CAL | OAO | doub | 1.21Å | 1.23Å | |
| CAL | CAK | sing | 1.47Å | 1.39Å | |
| CAR | CAQ | sing | 1.53Å | 1.49Å | |
| CAR | OAT | sing | 1.43Å | 1.44Å | |
| CAJ | CAK | doub | 1.36Å | 1.40Å | |
| CAJ | CAQ | sing | 1.51Å | 1.43Å | |
| CAK | CAP | sing | 1.51Å | 1.42Å | |
| CAS | H1 | sing | 1.09Å | 1.10Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.09Å | 1.10Å | |
| OAT | H5 | sing | 0.97Å | 0.95Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| NAG | H8 | sing | 0.97Å | 1.00Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAA | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAP | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAF | 118.7° | 122.1° |
| CAA | CAB | CAC | 118.2° | 122.2° |
| CAA | CAB | H10 | 120.9° | 118.9° |
| CAB | CAA | H11 | 120.6° | 119.0° |
| CAA | CAF | CAE | 120.3° | 117.1° |
| CAF | CAA | H11 | 120.7° | 118.9° |
| CAA | CAF | H12 | 119.8° | 121.5° |
| CAB | CAC | CAD | 120.7° | 117.1° |
| CAB | CAC | H9 | 119.7° | 121.4° |
| CAC | CAB | H10 | 120.9° | 118.9° |
| CAF | CAE | CAD | 120.7° | 121.1° |
| CAF | CAE | CAI | 132.0° | 133.1° |
| CAE | CAF | H12 | 119.8° | 121.4° |
| CAC | CAD | CAE | 121.5° | 120.5° |
| CAC | CAD | NAG | 130.6° | 131.2° |
| CAD | CAC | H9 | 119.7° | 121.5° |
| CAD | CAE | CAI | 107.3° | 105.8° |
| CAE | CAD | NAG | 107.9° | 108.3° |
| CAE | CAI | CAM | 129.1° | 132.9° |
| CAE | CAI | CAH | 109.6° | 106.9° |
| OAN | CAM | CAI | 120.4° | 123.2° |
| OAN | CAM | CAL | 119.3° | 123.2° |
| CAD | NAG | CAH | 110.2° | 110.3° |
| CAD | NAG | H8 | 124.9° | 124.9° |
| CAS | CAR | CAQ | 108.7° | 109.4° |
| CAS | CAR | OAT | 109.8° | 109.5° |
| CAR | CAS | H1 | 109.5° | 109.5° |
| CAR | CAS | H2 | 109.5° | 109.4° |
| CAR | CAS | H3 | 109.5° | 109.5° |
| CAS | CAR | H4 | 110.2° | 109.5° |
| CAM | CAI | CAH | 121.3° | 120.2° |
| CAI | CAM | CAL | 120.3° | 113.7° |
| CAI | CAH | NAG | 105.0° | 108.7° |
| CAI | CAH | CAJ | 121.3° | 121.5° |
| CAM | CAL | OAO | 119.6° | 121.2° |
| CAM | CAL | CAK | 119.5° | 117.6° |
| NAG | CAH | CAJ | 133.6° | 129.8° |
| CAH | NAG | H8 | 124.9° | 124.8° |
| CAH | CAJ | CAK | 118.5° | 119.2° |
| CAH | CAJ | CAQ | 127.4° | 120.4° |
| OAO | CAL | CAK | 121.0° | 121.3° |
| CAL | CAK | CAJ | 119.1° | 120.9° |
| CAL | CAK | CAP | 119.4° | 119.5° |
| CAQ | CAR | OAT | 105.5° | 109.5° |
| CAR | CAQ | CAJ | 117.1° | 109.5° |
| CAQ | CAR | H4 | 110.9° | 109.5° |
| CAR | CAQ | H6 | 107.5° | 109.5° |
| CAR | CAQ | H7 | 107.5° | 109.4° |
| OAT | CAR | H4 | 111.6° | 109.5° |
| CAR | OAT | H5 | 109.5° | 114.0° |
| CAK | CAJ | CAQ | 114.0° | 120.4° |
| CAJ | CAK | CAP | 121.5° | 119.6° |
| CAJ | CAQ | H6 | 107.5° | 109.5° |
| CAJ | CAQ | H7 | 107.5° | 109.5° |
| CAK | CAP | H13 | 109.5° | 109.5° |
| CAK | CAP | H14 | 109.4° | 109.5° |
| CAK | CAP | H15 | 109.5° | 109.4° |
| H1 | CAS | H2 | 109.5° | 109.5° |
| H1 | CAS | H3 | 109.5° | 109.5° |
| H2 | CAS | H3 | 109.4° | 109.4° |
| H6 | CAQ | H7 | 109.5° | 109.5° |
| H13 | CAP | H14 | 109.5° | 109.4° |
| H13 | CAP | H15 | 109.5° | 109.5° |
| H14 | CAP | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAF | H11 | 180.0° | 180.0° |
| CAA | CAB | CAC | H10 | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.0° | 0.0° |
| CAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAA | CAB | CAC | H9 | 179.5° | 180.0° |
| CAB | CAA | CAF | H12 | 179.9° | 179.9° |
| CAF | CAA | CAB | CAC | 0.4° | 0.0° |
| CAA | CAF | CAE | H12 | 180.0° | 179.9° |
| CAA | CAF | CAE | CAD | 0.4° | 0.0° |
| CAA | CAF | CAE | CAI | 179.7° | 179.9° |
| CAF | CAA | CAB | H10 | 179.6° | 180.0° |
| CAB | CAC | CAD | H9 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.2° | 0.1° |
| CAB | CAC | CAD | NAG | 179.8° | 180.0° |
| CAC | CAB | CAA | H11 | 179.6° | 180.0° |
| CAF | CAE | CAD | CAC | 0.3° | 0.1° |
| CAF | CAE | CAD | CAI | 179.5° | 180.0° |
| CAF | CAE | CAD | NAG | 179.4° | 180.0° |
| CAF | CAE | CAI | CAM | 0.3° | 0.3° |
| CAF | CAE | CAI | CAH | 179.5° | 179.8° |
| CAE | CAF | CAA | H11 | 180.0° | 180.0° |
| CAC | CAD | CAE | NAG | 179.7° | 179.9° |
| CAC | CAD | CAE | CAI | 179.8° | 179.9° |
| CAC | CAD | NAG | CAH | 179.9° | 179.9° |
| CAC | CAD | NAG | H8 | 0.1° | 0.1° |
| CAD | CAC | CAB | H10 | 179.5° | 180.0° |
| CAD | CAE | CAI | CAM | 179.7° | 179.7° |
| CAD | CAE | CAI | CAH | 0.1° | 0.2° |
| CAE | CAD | NAG | CAH | 0.2° | 0.2° |
| CAE | CAD | NAG | H8 | 179.8° | 179.8° |
| CAE | CAD | CAC | H9 | 179.8° | 179.9° |
| CAD | CAE | CAF | H12 | 179.6° | 179.9° |
| CAE | CAI | CAM | OAN | 0.1° | 19.7° |
| CAI | CAE | CAD | NAG | 0.1° | 0.0° |
| CAE | CAI | CAM | CAH | 179.8° | 179.9° |
| CAE | CAI | CAM | CAL | 180.0° | 160.2° |
| CAE | CAI | CAH | NAG | 0.2° | 0.3° |
| CAE | CAI | CAH | CAJ | 178.9° | 179.7° |
| CAI | CAE | CAF | H12 | 0.2° | 0.1° |
| OAN | CAM | CAI | CAL | 179.9° | 179.9° |
| OAN | CAM | CAI | CAH | 179.9° | 160.4° |
| OAN | CAM | CAL | OAO | 0.5° | 30.6° |
| OAN | CAM | CAL | CAK | 179.9° | 149.3° |
| CAD | NAG | CAH | CAI | 0.3° | 0.3° |
| CAD | NAG | CAH | H8 | 180.0° | 180.0° |
| CAD | NAG | CAH | CAJ | 178.7° | 179.7° |
| NAG | CAD | CAC | H9 | 0.2° | 0.0° |
| CAS | CAR | CAQ | OAT | 117.7° | 120.0° |
| CAS | CAR | CAQ | H4 | 121.3° | 120.0° |
| CAS | CAR | OAT | H4 | 122.5° | 120.0° |
| CAS | CAR | CAQ | CAJ | 108.1° | 175.0° |
| CAR | CAS | H1 | H2 | 120.0° | 120.0° |
| CAR | CAS | H1 | H3 | 120.0° | 120.0° |
| CAR | CAS | H2 | H3 | 120.0° | 120.0° |
| CAS | CAR | OAT | H5 | 180.0° | 60.0° |
| CAS | CAR | CAQ | H6 | 130.8° | 65.0° |
| CAS | CAR | CAQ | H7 | 13.0° | 55.0° |
| CAM | CAI | CAH | NAG | 179.6° | 179.6° |
| CAM | CAI | CAH | CAJ | 0.9° | 0.4° |
| CAI | CAM | CAL | OAO | 179.4° | 149.3° |
| CAI | CAM | CAL | CAK | 0.2° | 30.8° |
| CAH | CAI | CAM | CAL | 0.2° | 19.7° |
| CAI | CAH | NAG | CAJ | 178.5° | 180.0° |
| CAI | CAH | CAJ | CAK | 1.9° | 10.6° |
| CAI | CAH | CAJ | CAQ | 177.7° | 169.7° |
| CAI | CAH | NAG | H8 | 179.7° | 179.7° |
| CAM | CAL | OAO | CAK | 179.6° | 180.0° |
| CAM | CAL | CAK | CAJ | 0.8° | 22.5° |
| CAM | CAL | CAK | CAP | 179.8° | 157.6° |
| NAG | CAH | CAJ | CAK | 179.8° | 169.3° |
| NAG | CAH | CAJ | CAQ | 4.0° | 10.3° |
| CAH | CAJ | CAK | CAL | 1.8° | 1.4° |
| CAH | CAJ | CAQ | CAR | 32.8° | 84.7° |
| CAH | CAJ | CAK | CAQ | 176.4° | 179.7° |
| CAH | CAJ | CAK | CAP | 178.8° | 178.8° |
| CAH | CAJ | CAQ | H6 | 88.3° | 155.2° |
| CAH | CAJ | CAQ | H7 | 153.9° | 35.2° |
| CAJ | CAH | NAG | H8 | 1.3° | 0.3° |
| OAO | CAL | CAK | CAJ | 179.6° | 157.5° |
| OAO | CAL | CAK | CAP | 0.1° | 22.3° |
| CAL | CAK | CAJ | CAP | 179.4° | 179.8° |
| CAL | CAK | CAJ | CAQ | 178.2° | 178.2° |
| CAL | CAK | CAP | H13 | 180.0° | 90.2° |
| CAL | CAK | CAP | H14 | 60.0° | 29.7° |
| CAL | CAK | CAP | H15 | 60.0° | 149.7° |
| CAQ | CAR | OAT | H4 | 120.5° | 120.0° |
| CAR | CAQ | CAJ | CAK | 151.2° | 95.0° |
| CAR | CAQ | CAJ | H6 | 121.1° | 120.0° |
| CAR | CAQ | CAJ | H7 | 121.1° | 120.0° |
| CAQ | CAR | CAS | H1 | 180.0° | 60.0° |
| CAQ | CAR | CAS | H2 | 60.0° | 180.0° |
| CAQ | CAR | CAS | H3 | 60.0° | 60.0° |
| CAQ | CAR | OAT | H5 | 63.0° | 60.0° |
| CAR | CAQ | H6 | H7 | 116.5° | 120.0° |
| OAT | CAR | CAQ | CAJ | 134.2° | 65.0° |
| OAT | CAR | CAS | H1 | 65.0° | 60.0° |
| OAT | CAR | CAS | H2 | 174.9° | 60.0° |
| OAT | CAR | CAS | H3 | 55.0° | 179.9° |
| OAT | CAR | CAQ | H6 | 13.1° | 55.0° |
| OAT | CAR | CAQ | H7 | 104.7° | 175.0° |
| CAK | CAJ | CAQ | H6 | 87.7° | 25.1° |
| CAK | CAJ | CAQ | H7 | 30.1° | 145.1° |
| CAJ | CAK | CAP | H13 | 0.6° | 89.9° |
| CAJ | CAK | CAP | H14 | 119.4° | 150.1° |
| CAJ | CAK | CAP | H15 | 120.6° | 30.1° |
| CAQ | CAJ | CAK | CAP | 2.4° | 1.6° |
| CAJ | CAQ | CAR | H4 | 13.3° | 55.0° |
| CAJ | CAQ | H6 | H7 | 116.5° | 120.0° |
| CAK | CAP | H13 | H14 | 120.0° | 120.0° |
| CAK | CAP | H13 | H15 | 120.0° | 120.0° |
| CAK | CAP | H14 | H15 | 120.0° | 119.9° |
| H1 | CAS | H2 | H3 | 120.0° | 120.0° |
| H1 | CAS | CAR | H4 | 58.3° | 180.0° |
| H2 | CAS | CAR | H4 | 61.8° | 60.0° |
| H3 | CAS | CAR | H4 | 178.3° | 59.9° |
| H4 | CAR | OAT | H5 | 57.5° | 180.0° |
| H4 | CAR | CAQ | H6 | 107.8° | 175.0° |
| H4 | CAR | CAQ | H7 | 134.3° | 65.0° |
| H9 | CAC | CAB | H10 | 0.5° | 0.0° |
| H10 | CAB | CAA | H11 | 0.4° | 0.0° |
| H11 | CAA | CAF | H12 | 0.0° | 0.1° |
| H13 | CAP | H14 | H15 | 120.0° | 120.0° |
