LRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | OAU | sing | 1.36Å | 1.36Å | |
| CAS | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAL | sing | 1.51Å | 1.41Å | |
| CAL | OAK | sing | 1.46Å | 1.42Å | |
| CAL | CAH | sing | 1.51Å | 1.41Å | |
| OAK | CAJ | sing | 1.35Å | 1.34Å | |
| CAH | CAF | sing | 1.47Å | 1.32Å | |
| CAH | CAI | doub | 1.35Å | 1.31Å | |
| CAF | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAF | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.46Å | 1.31Å | |
| CAJ | OAN | doub | 1.22Å | 1.22Å | |
| CAE | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | OAM | sing | 1.36Å | 1.36Å | |
| CAC | BRAG | sing | 1.89Å | 1.84Å | |
| CAT | H1 | sing | 1.08Å | 1.08Å | |
| OAU | H2 | sing | 0.97Å | 0.95Å | |
| CAR | H3 | sing | 1.08Å | 1.08Å | |
| CAQ | H4 | sing | 1.08Å | 1.08Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| OAM | H7 | sing | 0.97Å | 0.95Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAA | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAQ | CAP | 120.0° | 120.0° |
| CAQ | CAR | CAS | 119.8° | 119.9° |
| CAQ | CAR | H3 | 120.2° | 120.0° |
| CAR | CAQ | H4 | 120.0° | 120.0° |
| CAQ | CAP | CAO | 120.7° | 120.2° |
| CAP | CAQ | H4 | 120.0° | 120.0° |
| CAQ | CAP | H5 | 119.6° | 119.9° |
| CAR | CAS | OAU | 121.0° | 120.0° |
| CAR | CAS | CAT | 119.7° | 119.9° |
| CAS | CAR | H3 | 120.1° | 120.1° |
| CAP | CAO | CAT | 118.9° | 120.0° |
| CAP | CAO | CAL | 116.8° | 120.0° |
| CAO | CAP | H5 | 119.7° | 120.0° |
| OAU | CAS | CAT | 119.4° | 120.1° |
| CAS | OAU | H2 | 109.5° | 114.0° |
| CAS | CAT | CAO | 121.0° | 119.9° |
| CAS | CAT | H1 | 119.5° | 120.0° |
| CAT | CAO | CAL | 124.3° | 119.9° |
| CAO | CAT | H1 | 119.5° | 120.1° |
| CAO | CAL | OAK | 106.7° | 110.1° |
| CAO | CAL | CAH | 121.5° | 110.1° |
| CAO | CAL | H6 | 108.1° | 110.2° |
| OAK | CAL | CAH | 103.9° | 106.1° |
| CAL | OAK | CAJ | 104.4° | 108.0° |
| OAK | CAL | H6 | 108.0° | 110.1° |
| CAL | CAH | CAF | 131.5° | 126.6° |
| CAL | CAH | CAI | 110.4° | 106.7° |
| CAH | CAL | H6 | 108.0° | 110.2° |
| OAK | CAJ | CAI | 114.2° | 110.1° |
| OAK | CAJ | OAN | 124.3° | 125.0° |
| CAF | CAH | CAI | 116.4° | 126.7° |
| CAH | CAF | CAE | 117.5° | 120.1° |
| CAH | CAF | CAA | 121.4° | 120.2° |
| CAH | CAI | CAJ | 106.3° | 109.2° |
| CAH | CAI | OAM | 126.7° | 125.4° |
| CAE | CAF | CAA | 121.0° | 119.7° |
| CAF | CAE | CAD | 119.5° | 119.8° |
| CAF | CAE | H8 | 120.2° | 120.1° |
| CAF | CAA | CAB | 119.7° | 119.9° |
| CAF | CAA | H11 | 120.1° | 120.0° |
| CAI | CAJ | OAN | 121.4° | 124.9° |
| CAJ | CAI | OAM | 126.9° | 125.4° |
| CAE | CAD | CAC | 119.2° | 120.1° |
| CAD | CAE | H8 | 120.2° | 120.1° |
| CAE | CAD | H9 | 120.4° | 119.9° |
| CAA | CAB | CAC | 119.3° | 120.1° |
| CAA | CAB | H10 | 120.4° | 119.9° |
| CAB | CAA | H11 | 120.2° | 120.1° |
| CAD | CAC | CAB | 121.3° | 120.4° |
| CAD | CAC | BRAG | 120.2° | 119.8° |
| CAC | CAD | H9 | 120.4° | 119.9° |
| CAB | CAC | BRAG | 118.5° | 119.8° |
| CAC | CAB | H10 | 120.4° | 119.9° |
| CAI | OAM | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAQ | CAP | H4 | 180.0° | 179.9° |
| CAQ | CAR | CAS | H3 | 180.0° | 179.9° |
| CAR | CAQ | CAP | CAO | 0.5° | 0.3° |
| CAQ | CAR | CAS | OAU | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.1° | 0.0° |
| CAR | CAQ | CAP | H5 | 179.5° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.3° | 0.0° |
| CAQ | CAP | CAO | H5 | 180.0° | 179.7° |
| CAQ | CAP | CAO | CAT | 0.3° | 0.5° |
| CAQ | CAP | CAO | CAL | 179.3° | 180.0° |
| CAP | CAQ | CAR | H3 | 179.7° | 180.0° |
| CAR | CAS | OAU | CAT | 179.9° | 179.9° |
| CAR | CAS | CAT | CAO | 0.0° | 0.2° |
| CAR | CAS | CAT | H1 | 179.9° | 180.0° |
| CAR | CAS | OAU | H2 | 180.0° | 90.0° |
| CAS | CAR | CAQ | H4 | 179.7° | 179.9° |
| CAP | CAO | CAT | CAS | 0.1° | 0.5° |
| CAP | CAO | CAT | CAL | 179.6° | 179.5° |
| CAP | CAO | CAL | OAK | 50.7° | 33.5° |
| CAP | CAO | CAL | CAH | 169.2° | 83.1° |
| CAP | CAO | CAT | H1 | 179.9° | 179.7° |
| CAO | CAP | CAQ | H4 | 179.6° | 179.8° |
| CAP | CAO | CAL | H6 | 65.2° | 155.1° |
| OAU | CAS | CAT | CAO | 179.9° | 179.7° |
| OAU | CAS | CAT | H1 | 0.2° | 0.1° |
| OAU | CAS | CAR | H3 | 0.0° | 0.1° |
| CAS | CAT | CAO | H1 | 180.0° | 179.8° |
| CAS | CAT | CAO | CAL | 179.5° | 180.0° |
| CAT | CAS | OAU | H2 | 0.1° | 89.9° |
| CAT | CAS | CAR | H3 | 179.9° | 180.0° |
| CAT | CAO | CAL | OAK | 129.7° | 146.0° |
| CAT | CAO | CAL | CAH | 11.2° | 97.4° |
| CAT | CAO | CAP | H5 | 179.7° | 179.8° |
| CAT | CAO | CAL | H6 | 114.4° | 24.4° |
| CAO | CAL | OAK | CAH | 129.5° | 119.1° |
| CAO | CAL | OAK | H6 | 116.0° | 121.6° |
| CAO | CAL | CAH | H6 | 125.6° | 121.7° |
| CAO | CAL | OAK | CAJ | 136.2° | 119.1° |
| CAO | CAL | CAH | CAF | 66.9° | 60.9° |
| CAO | CAL | CAH | CAI | 128.6° | 119.1° |
| CAL | CAO | CAT | H1 | 0.5° | 0.3° |
| CAL | CAO | CAP | H5 | 0.7° | 0.3° |
| OAK | CAL | CAH | H6 | 114.5° | 119.1° |
| OAK | CAL | CAH | CAF | 173.3° | 180.0° |
| OAK | CAL | CAH | CAI | 8.8° | 0.0° |
| CAL | OAK | CAJ | CAI | 2.9° | 0.0° |
| CAL | OAK | CAJ | OAN | 179.4° | 180.0° |
| CAH | CAL | OAK | CAJ | 6.7° | 0.0° |
| CAL | CAH | CAF | CAI | 163.8° | 180.0° |
| CAL | CAH | CAF | CAE | 95.3° | 115.0° |
| CAL | CAH | CAF | CAA | 89.3° | 64.7° |
| CAL | CAH | CAI | CAJ | 7.1° | 0.0° |
| CAL | CAH | CAI | OAM | 176.7° | 180.0° |
| OAK | CAJ | CAI | CAH | 2.5° | 0.0° |
| OAK | CAJ | CAI | OAN | 177.7° | 180.0° |
| OAK | CAJ | CAI | OAM | 178.7° | 180.0° |
| CAJ | OAK | CAL | H6 | 107.8° | 119.3° |
| CAH | CAF | CAE | CAA | 175.4° | 179.8° |
| CAF | CAH | CAI | CAJ | 174.2° | 180.0° |
| CAH | CAF | CAE | CAD | 178.0° | 180.0° |
| CAH | CAF | CAA | CAB | 178.1° | 179.7° |
| CAF | CAH | CAI | OAM | 9.7° | 0.0° |
| CAF | CAH | CAL | H6 | 58.7° | 60.8° |
| CAH | CAF | CAE | H8 | 2.0° | 0.0° |
| CAH | CAF | CAA | H11 | 1.9° | 0.0° |
| CAI | CAH | CAF | CAE | 68.4° | 65.0° |
| CAI | CAH | CAF | CAA | 107.0° | 115.3° |
| CAH | CAI | CAJ | OAM | 176.1° | 180.0° |
| CAH | CAI | CAJ | OAN | 175.2° | 180.0° |
| CAI | CAH | CAL | H6 | 105.8° | 119.1° |
| CAH | CAI | OAM | H7 | 174.9° | 180.0° |
| CAF | CAE | CAD | H8 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 2.9° | 0.5° |
| CAF | CAE | CAD | CAC | 1.2° | 0.0° |
| CAF | CAE | CAD | H9 | 178.8° | 180.0° |
| CAE | CAF | CAA | H11 | 177.1° | 179.7° |
| CAA | CAF | CAE | CAD | 2.6° | 0.3° |
| CAF | CAA | CAB | H11 | 180.0° | 179.8° |
| CAF | CAA | CAB | CAC | 1.7° | 0.5° |
| CAA | CAF | CAE | H8 | 177.4° | 179.8° |
| CAF | CAA | CAB | H10 | 178.3° | 179.7° |
| CAJ | CAI | OAM | H7 | 0.5° | 0.1° |
| OAN | CAJ | CAI | OAM | 0.9° | 0.0° |
| CAE | CAD | CAC | H9 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.0° |
| CAE | CAD | CAC | BRAG | 179.9° | 179.9° |
| CAA | CAB | CAC | CAD | 0.3° | 0.2° |
| CAA | CAB | CAC | H10 | 180.0° | 179.8° |
| CAA | CAB | CAC | BRAG | 179.6° | 179.7° |
| CAD | CAC | CAB | BRAG | 179.9° | 179.9° |
| CAC | CAD | CAE | H8 | 178.8° | 180.0° |
| CAD | CAC | CAB | H10 | 179.7° | 180.0° |
| CAB | CAC | CAD | H9 | 180.0° | 180.0° |
| CAC | CAB | CAA | H11 | 178.3° | 179.7° |
| BRAG | CAC | CAD | H9 | 0.1° | 0.0° |
| BRAG | CAC | CAB | H10 | 0.4° | 0.1° |
| H3 | CAR | CAQ | H4 | 0.3° | 0.0° |
| H4 | CAQ | CAP | H5 | 0.4° | 0.1° |
| H8 | CAE | CAD | H9 | 1.2° | 0.0° |
| H10 | CAB | CAA | H11 | 1.7° | 0.1° |
