69J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAT | sing | 1.53Å | 1.50Å | |
| CAR | CAN | sing | 1.51Å | 1.49Å | |
| CAN | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| FAS | CAO | sing | 1.35Å | 1.33Å | |
| CAO | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | OAA | sing | 1.36Å | 1.37Å | |
| CAB | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | OAD | sing | 1.36Å | 1.39Å | |
| OAD | CAE | sing | 1.36Å | 1.38Å | |
| CAE | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| OAH | NAG | sing | 1.22Å | 1.29Å | |
| CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | NAG | sing | 1.48Å | 1.41Å | |
| CAF | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| NAG | OAM | doub | 1.22Å | 1.29Å | |
| CAQ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAQ | H2 | sing | 1.08Å | 1.08Å | |
| CAP | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| CAT | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| OAA | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAR | CAN | 117.9° | 109.5° |
| CAT | CAR | H6 | 107.3° | 109.5° |
| CAT | CAR | H7 | 107.3° | 109.5° |
| CAR | CAT | H8 | 109.5° | 109.5° |
| CAR | CAT | H9 | 109.5° | 109.5° |
| CAR | CAT | H10 | 109.5° | 109.6° |
| CAR | CAN | CAI | 119.3° | 119.9° |
| CAR | CAN | CAO | 121.3° | 119.9° |
| CAN | CAR | H6 | 107.3° | 109.4° |
| CAN | CAR | H7 | 107.4° | 109.5° |
| CAI | CAN | CAO | 119.5° | 120.2° |
| CAN | CAI | CAB | 120.5° | 120.0° |
| CAN | CAI | H11 | 119.7° | 119.9° |
| CAN | CAO | FAS | 120.0° | 120.0° |
| CAN | CAO | CAJ | 120.3° | 120.1° |
| CAI | CAB | OAA | 117.8° | 120.0° |
| CAI | CAB | CAC | 120.7° | 119.9° |
| CAB | CAI | H11 | 119.8° | 120.0° |
| FAS | CAO | CAJ | 119.8° | 119.9° |
| CAO | CAJ | CAC | 120.4° | 120.0° |
| CAO | CAJ | H5 | 119.8° | 120.0° |
| OAA | CAB | CAC | 121.5° | 120.0° |
| CAB | OAA | H12 | 109.5° | 114.0° |
| CAB | CAC | CAJ | 118.7° | 119.8° |
| CAB | CAC | OAD | 120.5° | 120.1° |
| CAJ | CAC | OAD | 120.8° | 120.1° |
| CAC | CAJ | H5 | 119.8° | 120.0° |
| CAC | OAD | CAE | 114.3° | 118.0° |
| OAD | CAE | CAK | 122.0° | 120.1° |
| OAD | CAE | CAF | 119.2° | 120.1° |
| CAK | CAE | CAF | 118.8° | 119.8° |
| CAE | CAK | CAP | 119.9° | 120.0° |
| CAE | CAK | H4 | 120.1° | 120.0° |
| CAE | CAF | NAG | 119.6° | 120.0° |
| CAE | CAF | CAL | 121.7° | 120.0° |
| CAK | CAP | CAQ | 120.5° | 120.1° |
| CAK | CAP | H3 | 119.7° | 120.0° |
| CAP | CAK | H4 | 120.0° | 120.0° |
| OAH | NAG | CAF | 118.1° | 120.0° |
| OAH | NAG | OAM | 120.3° | 120.0° |
| CAP | CAQ | CAL | 120.0° | 120.1° |
| CAP | CAQ | H2 | 120.0° | 120.0° |
| CAQ | CAP | H3 | 119.7° | 119.9° |
| NAG | CAF | CAL | 118.7° | 120.0° |
| CAF | NAG | OAM | 121.6° | 120.1° |
| CAF | CAL | CAQ | 119.0° | 120.0° |
| CAF | CAL | H1 | 120.5° | 120.0° |
| CAQ | CAL | H1 | 120.5° | 120.0° |
| CAL | CAQ | H2 | 120.0° | 119.9° |
| H6 | CAR | H7 | 109.5° | 109.5° |
| H8 | CAT | H9 | 109.5° | 109.5° |
| H8 | CAT | H10 | 109.5° | 109.4° |
| H9 | CAT | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAR | CAN | H6 | 121.2° | 120.0° |
| CAT | CAR | CAN | H7 | 121.2° | 120.0° |
| CAT | CAR | CAN | CAI | 111.5° | 100.0° |
| CAT | CAR | CAN | CAO | 68.5° | 79.8° |
| CAT | CAR | H6 | H7 | 116.2° | 120.0° |
| CAR | CAT | H8 | H9 | 120.0° | 120.0° |
| CAR | CAT | H8 | H10 | 120.0° | 120.1° |
| CAR | CAT | H9 | H10 | 120.0° | 120.1° |
| CAR | CAN | CAI | CAO | 180.0° | 179.8° |
| CAR | CAN | CAI | CAB | 180.0° | 180.0° |
| CAR | CAN | CAO | FAS | 0.0° | 0.2° |
| CAR | CAN | CAO | CAJ | 179.7° | 179.8° |
| CAN | CAR | H6 | H7 | 116.2° | 120.0° |
| CAN | CAR | CAT | H8 | 180.0° | 180.0° |
| CAN | CAR | CAT | H9 | 60.0° | 60.0° |
| CAN | CAR | CAT | H10 | 60.0° | 60.0° |
| CAR | CAN | CAI | H11 | 0.0° | 0.2° |
| CAN | CAI | CAB | H11 | 180.0° | 179.7° |
| CAI | CAN | CAO | FAS | 180.0° | 180.0° |
| CAI | CAN | CAO | CAJ | 0.3° | 0.0° |
| CAN | CAI | CAB | OAA | 179.7° | 180.0° |
| CAN | CAI | CAB | CAC | 0.4° | 0.6° |
| CAI | CAN | CAR | H6 | 127.3° | 140.0° |
| CAI | CAN | CAR | H7 | 9.7° | 20.0° |
| CAO | CAN | CAI | CAB | 0.0° | 0.3° |
| CAN | CAO | FAS | CAJ | 179.7° | 180.0° |
| CAN | CAO | CAJ | CAC | 1.0° | 0.0° |
| CAN | CAO | CAJ | H5 | 179.0° | 179.9° |
| CAO | CAN | CAR | H6 | 52.7° | 40.2° |
| CAO | CAN | CAR | H7 | 170.3° | 160.2° |
| CAO | CAN | CAI | H11 | 180.0° | 180.0° |
| CAI | CAB | OAA | CAC | 179.3° | 179.5° |
| CAI | CAB | CAC | CAJ | 1.0° | 0.6° |
| CAI | CAB | CAC | OAD | 178.9° | 179.8° |
| CAI | CAB | OAA | H12 | 180.0° | 90.1° |
| FAS | CAO | CAJ | CAC | 179.3° | 180.0° |
| FAS | CAO | CAJ | H5 | 0.7° | 0.0° |
| CAO | CAJ | CAC | CAB | 1.4° | 0.3° |
| CAO | CAJ | CAC | H5 | 180.0° | 179.9° |
| CAO | CAJ | CAC | OAD | 179.2° | 180.0° |
| OAA | CAB | CAC | CAJ | 179.7° | 179.9° |
| OAA | CAB | CAC | OAD | 1.8° | 0.3° |
| OAA | CAB | CAI | H11 | 0.3° | 0.2° |
| CAB | CAC | CAJ | OAD | 177.9° | 179.6° |
| CAB | CAC | OAD | CAE | 89.1° | 85.4° |
| CAB | CAC | CAJ | H5 | 178.6° | 179.8° |
| CAC | CAB | CAI | H11 | 179.6° | 179.7° |
| CAC | CAB | OAA | H12 | 0.7° | 90.5° |
| CAJ | CAC | OAD | CAE | 93.1° | 94.2° |
| CAC | OAD | CAE | CAK | 18.2° | 5.4° |
| CAC | OAD | CAE | CAF | 162.6° | 175.3° |
| OAD | CAC | CAJ | H5 | 0.8° | 0.1° |
| OAD | CAE | CAK | CAF | 179.2° | 179.3° |
| OAD | CAE | CAK | CAP | 179.7° | 180.0° |
| OAD | CAE | CAF | NAG | 1.8° | 0.4° |
| OAD | CAE | CAF | CAL | 180.0° | 179.9° |
| OAD | CAE | CAK | H4 | 0.3° | 0.3° |
| CAE | CAK | CAP | H4 | 180.0° | 179.7° |
| CAE | CAK | CAP | CAQ | 0.3° | 0.4° |
| CAK | CAE | CAF | NAG | 178.9° | 179.7° |
| CAK | CAE | CAF | CAL | 0.8° | 0.6° |
| CAE | CAK | CAP | H3 | 179.7° | 179.7° |
| CAF | CAE | CAK | CAP | 0.5° | 0.7° |
| CAE | CAF | NAG | OAH | 104.5° | 179.7° |
| CAE | CAF | NAG | CAL | 178.2° | 179.7° |
| CAE | CAF | NAG | OAM | 75.2° | 0.6° |
| CAE | CAF | CAL | CAQ | 0.3° | 0.3° |
| CAE | CAF | CAL | H1 | 179.7° | 179.8° |
| CAF | CAE | CAK | H4 | 179.5° | 179.7° |
| CAK | CAP | CAQ | H3 | 180.0° | 179.8° |
| CAK | CAP | CAQ | CAL | 0.9° | 0.1° |
| CAK | CAP | CAQ | H2 | 179.2° | 180.0° |
| OAH | NAG | CAF | OAM | 179.6° | 179.7° |
| OAH | NAG | CAF | CAL | 73.7° | 0.0° |
| CAP | CAQ | CAL | CAF | 0.5° | 0.0° |
| CAP | CAQ | CAL | H2 | 180.0° | 179.9° |
| CAP | CAQ | CAL | H1 | 179.4° | 180.0° |
| CAQ | CAP | CAK | H4 | 179.7° | 179.9° |
| NAG | CAF | CAL | CAQ | 178.4° | 180.0° |
| NAG | CAF | CAL | H1 | 1.6° | 0.1° |
| CAL | CAF | NAG | OAM | 106.7° | 179.7° |
| CAF | CAL | CAQ | H1 | 180.0° | 179.9° |
| CAF | CAL | CAQ | H2 | 179.5° | 180.0° |
| CAL | CAQ | CAP | H3 | 179.2° | 179.9° |
| H1 | CAL | CAQ | H2 | 0.5° | 0.1° |
| H2 | CAQ | CAP | H3 | 0.8° | 0.1° |
| H3 | CAP | CAK | H4 | 0.3° | 0.1° |
| H6 | CAR | CAT | H8 | 58.8° | 60.0° |
| H6 | CAR | CAT | H9 | 61.2° | 180.0° |
| H6 | CAR | CAT | H10 | 178.8° | 60.0° |
| H7 | CAR | CAT | H8 | 58.8° | 60.0° |
| H7 | CAR | CAT | H9 | 178.8° | 60.0° |
| H7 | CAR | CAT | H10 | 61.2° | 180.0° |
| H8 | CAT | H9 | H10 | 120.0° | 119.9° |
