LRO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAO | doub | 1.38Å | 1.44Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.44Å | Aromatic |
| CAA | CAO | sing | 1.51Å | 1.48Å | |
| CAO | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAP | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAH | sing | 1.38Å | 1.43Å | Aromatic |
| CAP | CAJ | sing | 1.51Å | 1.44Å | |
| CAF | CAH | doub | 1.38Å | 1.43Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.55Å | |
| CAK | CAR | sing | 1.51Å | 1.40Å | |
| OAD | CAT | doub | 1.22Å | 1.26Å | |
| CAR | CAT | sing | 1.47Å | 1.43Å | |
| CAR | CAQ | doub | 1.36Å | 1.39Å | |
| CAT | NAM | sing | 1.35Å | 1.42Å | |
| OAE | CAN | doub | 1.21Å | 1.23Å | |
| CAN | CAQ | sing | 1.48Å | 1.45Å | |
| CAN | OAB | sing | 1.35Å | 1.22Å | |
| CAQ | NAL | sing | 1.38Å | 1.40Å | |
| NAM | CAS | sing | 1.34Å | 1.41Å | |
| NAL | CAS | sing | 1.34Å | 1.44Å | |
| CAS | OAC | doub | 1.22Å | 1.23Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| NAM | H2 | sing | 0.97Å | 1.00Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H13 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| NAL | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAG | CAI | 124.8° | 120.0° |
| CAG | CAO | CAA | 126.6° | 120.0° |
| CAG | CAO | CAF | 117.6° | 120.0° |
| CAO | CAG | H13 | 117.6° | 120.0° |
| CAG | CAI | CAP | 117.3° | 120.0° |
| CAI | CAG | H13 | 117.6° | 120.1° |
| CAG | CAI | H14 | 121.4° | 120.0° |
| CAA | CAO | CAF | 115.6° | 120.0° |
| CAO | CAA | H10 | 109.5° | 109.5° |
| CAO | CAA | H11 | 109.5° | 109.4° |
| CAO | CAA | H12 | 109.5° | 109.5° |
| CAO | CAF | CAH | 116.8° | 120.0° |
| CAO | CAF | H9 | 121.6° | 120.0° |
| CAI | CAP | CAH | 116.7° | 120.0° |
| CAI | CAP | CAJ | 125.8° | 120.0° |
| CAP | CAI | H14 | 121.3° | 120.0° |
| CAH | CAP | CAJ | 117.5° | 120.0° |
| CAP | CAH | CAF | 126.7° | 120.0° |
| CAP | CAH | H8 | 116.7° | 120.1° |
| CAP | CAJ | CAK | 111.8° | 109.5° |
| CAP | CAJ | H6 | 108.9° | 109.4° |
| CAP | CAJ | H7 | 108.9° | 109.5° |
| CAF | CAH | H8 | 116.7° | 120.0° |
| CAH | CAF | H9 | 121.6° | 120.0° |
| CAJ | CAK | CAR | 112.0° | 109.5° |
| CAJ | CAK | H4 | 108.9° | 109.5° |
| CAJ | CAK | H5 | 108.9° | 109.4° |
| CAK | CAJ | H6 | 108.9° | 109.5° |
| CAK | CAJ | H7 | 108.9° | 109.5° |
| CAK | CAR | CAT | 119.6° | 120.7° |
| CAK | CAR | CAQ | 120.9° | 120.8° |
| CAR | CAK | H4 | 108.9° | 109.5° |
| CAR | CAK | H5 | 108.8° | 109.5° |
| OAD | CAT | CAR | 123.0° | 120.6° |
| OAD | CAT | NAM | 118.9° | 120.6° |
| CAT | CAR | CAQ | 119.5° | 118.4° |
| CAR | CAT | NAM | 118.1° | 118.8° |
| CAR | CAQ | CAN | 123.3° | 120.3° |
| CAR | CAQ | NAL | 123.1° | 119.4° |
| CAT | NAM | CAS | 122.2° | 120.4° |
| CAT | NAM | H2 | 118.9° | 119.8° |
| OAE | CAN | CAQ | 123.3° | 119.9° |
| OAE | CAN | OAB | 120.8° | 120.0° |
| CAQ | CAN | OAB | 115.9° | 120.0° |
| CAN | CAQ | NAL | 113.6° | 120.3° |
| CAN | OAB | H1 | 109.5° | 117.0° |
| CAQ | NAL | CAS | 118.3° | 121.1° |
| CAQ | NAL | H15 | 120.8° | 119.4° |
| NAM | CAS | NAL | 118.7° | 121.8° |
| NAM | CAS | OAC | 121.1° | 119.1° |
| CAS | NAM | H2 | 118.9° | 119.8° |
| NAL | CAS | OAC | 120.1° | 119.1° |
| CAS | NAL | H15 | 120.9° | 119.4° |
| H4 | CAK | H5 | 109.4° | 109.5° |
| H6 | CAJ | H7 | 109.5° | 109.5° |
| H10 | CAA | H11 | 109.4° | 109.5° |
| H10 | CAA | H12 | 109.5° | 109.5° |
| H11 | CAA | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAG | CAI | H13 | 180.0° | 179.8° |
| CAG | CAO | CAA | CAF | 175.6° | 180.0° |
| CAO | CAG | CAI | CAP | 2.2° | 0.5° |
| CAG | CAO | CAF | CAH | 2.5° | 0.1° |
| CAG | CAO | CAF | H9 | 177.5° | 180.0° |
| CAG | CAO | CAA | H10 | 92.7° | 90.0° |
| CAG | CAO | CAA | H11 | 147.4° | 30.0° |
| CAG | CAO | CAA | H12 | 27.3° | 150.0° |
| CAO | CAG | CAI | H14 | 177.7° | 180.0° |
| CAI | CAG | CAO | CAA | 179.3° | 179.8° |
| CAI | CAG | CAO | CAF | 3.8° | 0.2° |
| CAG | CAI | CAP | H14 | 180.0° | 179.5° |
| CAG | CAI | CAP | CAH | 0.4° | 0.5° |
| CAG | CAI | CAP | CAJ | 179.0° | 179.7° |
| CAA | CAO | CAF | CAH | 178.5° | 180.0° |
| CAA | CAO | CAF | H9 | 1.5° | 0.0° |
| CAO | CAA | H10 | H11 | 120.0° | 120.0° |
| CAO | CAA | H10 | H12 | 120.0° | 120.0° |
| CAO | CAA | H11 | H12 | 120.0° | 120.0° |
| CAA | CAO | CAG | H13 | 0.7° | 0.0° |
| CAO | CAF | CAH | CAP | 0.1° | 0.0° |
| CAO | CAF | CAH | H9 | 180.0° | 180.0° |
| CAO | CAF | CAH | H8 | 180.0° | 180.0° |
| CAF | CAO | CAA | H10 | 91.7° | 90.0° |
| CAF | CAO | CAA | H11 | 28.3° | 150.0° |
| CAF | CAO | CAA | H12 | 148.3° | 30.0° |
| CAF | CAO | CAG | H13 | 176.2° | 180.0° |
| CAI | CAP | CAH | CAJ | 178.7° | 179.7° |
| CAI | CAP | CAH | CAF | 1.6° | 0.3° |
| CAI | CAP | CAJ | CAK | 78.0° | 90.3° |
| CAI | CAP | CAJ | H6 | 161.7° | 149.7° |
| CAI | CAP | CAJ | H7 | 42.4° | 29.7° |
| CAI | CAP | CAH | H8 | 178.4° | 179.7° |
| CAP | CAI | CAG | H13 | 177.8° | 179.7° |
| CAP | CAH | CAF | H8 | 180.0° | 180.0° |
| CAH | CAP | CAJ | CAK | 100.6° | 90.0° |
| CAH | CAP | CAJ | H6 | 19.8° | 30.0° |
| CAH | CAP | CAJ | H7 | 139.1° | 150.0° |
| CAP | CAH | CAF | H9 | 179.9° | 180.0° |
| CAH | CAP | CAI | H14 | 179.6° | 179.9° |
| CAJ | CAP | CAH | CAF | 179.8° | 180.0° |
| CAP | CAJ | CAK | H6 | 120.4° | 120.0° |
| CAP | CAJ | CAK | H7 | 120.3° | 120.0° |
| CAP | CAJ | CAK | CAR | 71.0° | 180.0° |
| CAP | CAJ | CAK | H4 | 168.6° | 60.0° |
| CAP | CAJ | CAK | H5 | 49.3° | 60.0° |
| CAP | CAJ | H6 | H7 | 118.9° | 120.0° |
| CAJ | CAP | CAH | H8 | 0.2° | 0.1° |
| CAJ | CAP | CAI | H14 | 1.1° | 0.2° |
| CAJ | CAK | CAR | H4 | 120.4° | 120.0° |
| CAJ | CAK | CAR | H5 | 120.4° | 120.0° |
| CAJ | CAK | CAR | CAT | 64.2° | 88.2° |
| CAJ | CAK | CAR | CAQ | 113.8° | 91.3° |
| CAJ | CAK | H4 | H5 | 118.9° | 119.9° |
| CAK | CAJ | H6 | H7 | 119.0° | 120.0° |
| CAK | CAR | CAT | OAD | 1.3° | 0.2° |
| CAK | CAR | CAT | CAQ | 178.0° | 179.5° |
| CAK | CAR | CAT | NAM | 179.9° | 180.0° |
| CAK | CAR | CAQ | CAN | 1.9° | 0.3° |
| CAK | CAR | CAQ | NAL | 179.9° | 180.0° |
| CAR | CAK | H4 | H5 | 118.8° | 120.0° |
| CAR | CAK | CAJ | H6 | 49.3° | 60.0° |
| CAR | CAK | CAJ | H7 | 168.6° | 60.0° |
| OAD | CAT | CAR | NAM | 178.9° | 179.8° |
| OAD | CAT | CAR | CAQ | 179.3° | 179.8° |
| OAD | CAT | NAM | CAS | 179.9° | 180.0° |
| OAD | CAT | NAM | H2 | 0.1° | 0.0° |
| CAT | CAR | CAQ | CAN | 176.0° | 179.8° |
| CAT | CAR | CAQ | NAL | 2.1° | 0.5° |
| CAR | CAT | NAM | CAS | 1.2° | 0.2° |
| CAR | CAT | NAM | H2 | 178.8° | 179.8° |
| CAT | CAR | CAK | H4 | 56.2° | 31.8° |
| CAT | CAR | CAK | H5 | 175.4° | 151.8° |
| CAQ | CAR | CAT | NAM | 1.9° | 0.5° |
| CAR | CAQ | CAN | OAE | 53.6° | 6.3° |
| CAR | CAQ | CAN | NAL | 178.3° | 179.7° |
| CAR | CAQ | CAN | OAB | 125.9° | 173.7° |
| CAR | CAQ | NAL | CAS | 1.5° | 0.3° |
| CAQ | CAR | CAK | H4 | 125.8° | 148.7° |
| CAQ | CAR | CAK | H5 | 6.6° | 28.7° |
| CAR | CAQ | NAL | H15 | 178.5° | 179.7° |
| CAT | NAM | CAS | H2 | 180.0° | 180.0° |
| CAT | NAM | CAS | NAL | 0.6° | 0.0° |
| CAT | NAM | CAS | OAC | 178.0° | 180.0° |
| OAE | CAN | CAQ | OAB | 179.5° | 180.0° |
| OAE | CAN | CAQ | NAL | 128.1° | 174.0° |
| OAE | CAN | OAB | H1 | 0.0° | 0.0° |
| CAN | CAQ | NAL | CAS | 176.8° | 180.0° |
| CAQ | CAN | OAB | H1 | 179.4° | 180.0° |
| CAN | CAQ | NAL | H15 | 3.2° | 0.0° |
| OAB | CAN | CAQ | NAL | 52.4° | 6.0° |
| CAQ | NAL | CAS | NAM | 0.7° | 0.0° |
| CAQ | NAL | CAS | H15 | 180.0° | 180.0° |
| CAQ | NAL | CAS | OAC | 177.9° | 180.0° |
| NAM | CAS | NAL | OAC | 178.6° | 180.0° |
| NAM | CAS | NAL | H15 | 179.3° | 180.0° |
| NAL | CAS | NAM | H2 | 179.4° | 180.0° |
| OAC | CAS | NAM | H2 | 2.0° | 0.0° |
| OAC | CAS | NAL | H15 | 2.1° | 0.0° |
| H4 | CAK | CAJ | H6 | 71.1° | 180.0° |
| H4 | CAK | CAJ | H7 | 48.2° | 60.0° |
| H5 | CAK | CAJ | H6 | 169.7° | 60.0° |
| H5 | CAK | CAJ | H7 | 71.0° | 180.0° |
| H8 | CAH | CAF | H9 | 0.1° | 0.0° |
| H10 | CAA | H11 | H12 | 120.0° | 120.0° |
| H13 | CAG | CAI | H14 | 2.3° | 0.2° |
