LR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| CAM | BR | sing | 1.89Å | 1.99Å | |
| CAM | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAK | sing | 1.51Å | 1.40Å | |
| CAK | NAL | sing | 1.47Å | 1.48Å | |
| NAL | CAS | sing | 1.47Å | 1.48Å | |
| CAS | CAQ | sing | 1.54Å | 1.55Å | |
| CAS | CAR | sing | 1.54Å | 1.52Å | |
| CAQ | OAD | sing | 1.43Å | 1.42Å | |
| CAQ | CAO | sing | 1.55Å | 1.52Å | |
| CAO | OAB | sing | 1.43Å | 1.43Å | |
| CAO | CAP | sing | 1.55Å | 1.53Å | |
| CAP | OAC | sing | 1.43Å | 1.41Å | |
| CAP | CAR | sing | 1.54Å | 1.53Å | |
| CAR | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | OAA | sing | 1.43Å | 1.42Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| NAL | HAL | sing | 1.01Å | 1.00Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| OAA | HAA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAH | CAN | 118.4° | 120.0° |
| CAH | CAF | CAM | 120.8° | 120.0° |
| CAF | CAH | HAH | 120.8° | 120.0° |
| CAH | CAF | HAF | 119.6° | 120.0° |
| CAH | CAN | CAI | 120.5° | 120.0° |
| CAH | CAN | CAK | 119.8° | 120.0° |
| CAN | CAH | HAH | 120.8° | 120.0° |
| CAF | CAM | BR | 120.6° | 120.0° |
| CAF | CAM | CAG | 120.1° | 119.9° |
| CAM | CAF | HAF | 119.6° | 120.0° |
| BR | CAM | CAG | 119.3° | 120.0° |
| CAM | CAG | CAI | 119.6° | 120.0° |
| CAM | CAG | HAG | 120.2° | 120.0° |
| CAG | CAI | CAN | 120.5° | 120.0° |
| CAI | CAG | HAG | 120.2° | 120.0° |
| CAG | CAI | HAI | 119.8° | 120.0° |
| CAI | CAN | CAK | 119.6° | 120.0° |
| CAN | CAI | HAI | 119.7° | 120.0° |
| CAN | CAK | NAL | 116.9° | 109.5° |
| CAN | CAK | HAK1 | 107.6° | 109.5° |
| CAN | CAK | HAK2 | 107.6° | 109.5° |
| CAK | NAL | CAS | 108.1° | 111.0° |
| NAL | CAK | HAK1 | 107.6° | 109.5° |
| NAL | CAK | HAK2 | 107.6° | 109.4° |
| CAK | NAL | HAL | 109.8° | 111.0° |
| NAL | CAS | CAQ | 110.9° | 110.1° |
| NAL | CAS | CAR | 111.1° | 110.0° |
| CAS | NAL | HAL | 109.8° | 111.0° |
| NAL | CAS | HAS | 111.2° | 110.1° |
| CAQ | CAS | CAR | 102.6° | 106.5° |
| CAS | CAQ | OAD | 110.9° | 110.5° |
| CAS | CAQ | CAO | 105.7° | 104.2° |
| CAQ | CAS | HAS | 110.2° | 110.0° |
| CAS | CAQ | HAQ | 110.1° | 110.5° |
| CAS | CAR | CAP | 100.6° | 106.6° |
| CAS | CAR | CAJ | 111.9° | 110.0° |
| CAR | CAS | HAS | 110.5° | 110.1° |
| CAS | CAR | HAR | 110.7° | 110.0° |
| OAD | CAQ | CAO | 107.5° | 110.5° |
| OAD | CAQ | HAQ | 112.0° | 110.4° |
| CAQ | OAD | HAD | 109.5° | 114.0° |
| CAQ | CAO | OAB | 109.5° | 110.8° |
| CAQ | CAO | CAP | 99.4° | 102.7° |
| CAO | CAQ | HAQ | 110.5° | 110.6° |
| CAQ | CAO | HAO | 110.6° | 110.7° |
| OAB | CAO | CAP | 114.1° | 110.8° |
| OAB | CAO | HAO | 112.0° | 110.7° |
| CAO | OAB | HAB | 109.5° | 114.0° |
| CAO | CAP | OAC | 112.3° | 110.5° |
| CAO | CAP | CAR | 97.2° | 104.2° |
| CAP | CAO | HAO | 110.5° | 110.9° |
| CAO | CAP | HAP | 112.3° | 110.5° |
| OAC | CAP | CAR | 107.5° | 110.5° |
| OAC | CAP | HAP | 114.1° | 110.5° |
| CAP | OAC | HAC | 109.5° | 114.0° |
| CAP | CAR | CAJ | 112.2° | 110.0° |
| CAP | CAR | HAR | 110.6° | 110.0° |
| CAR | CAP | HAP | 112.2° | 110.6° |
| CAR | CAJ | OAA | 109.3° | 109.5° |
| CAJ | CAR | HAR | 110.5° | 110.0° |
| CAR | CAJ | HAJ1 | 109.5° | 109.5° |
| CAR | CAJ | HAJ2 | 109.5° | 109.5° |
| OAA | CAJ | HAJ1 | 109.5° | 109.4° |
| OAA | CAJ | HAJ2 | 109.5° | 109.5° |
| CAJ | OAA | HAA | 109.5° | 114.1° |
| HAK1 | CAK | HAK2 | 109.4° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAH | CAN | HAH | 180.0° | 179.8° |
| CAH | CAF | CAM | HAF | 180.0° | 179.9° |
| CAH | CAF | CAM | BR | 178.4° | 180.0° |
| CAH | CAF | CAM | CAG | 0.2° | 0.0° |
| CAF | CAH | CAN | CAI | 2.2° | 0.0° |
| CAF | CAH | CAN | CAK | 179.8° | 180.0° |
| CAN | CAH | CAF | CAM | 1.5° | 0.0° |
| CAH | CAN | CAI | CAG | 1.7° | 0.0° |
| CAH | CAN | CAI | CAK | 177.6° | 179.9° |
| CAH | CAN | CAK | NAL | 103.1° | 90.0° |
| CAN | CAH | CAF | HAF | 178.5° | 179.9° |
| CAH | CAN | CAI | HAI | 178.4° | 179.9° |
| CAH | CAN | CAK | HAK1 | 18.0° | 149.9° |
| CAH | CAN | CAK | HAK2 | 135.8° | 29.9° |
| CAF | CAM | BR | CAG | 178.7° | 179.9° |
| CAF | CAM | CAG | CAI | 0.4° | 0.1° |
| CAM | CAF | CAH | HAH | 178.5° | 179.8° |
| CAF | CAM | CAG | HAG | 179.7° | 179.9° |
| BR | CAM | CAG | CAI | 179.1° | 180.0° |
| BR | CAM | CAF | HAF | 1.6° | 0.1° |
| BR | CAM | CAG | HAG | 1.0° | 0.1° |
| CAM | CAG | CAI | HAG | 180.0° | 179.9° |
| CAM | CAG | CAI | CAN | 0.3° | 0.0° |
| CAG | CAM | CAF | HAF | 179.7° | 180.0° |
| CAM | CAG | CAI | HAI | 179.7° | 180.0° |
| CAG | CAI | CAN | HAI | 180.0° | 179.9° |
| CAG | CAI | CAN | CAK | 179.3° | 179.9° |
| CAI | CAN | CAK | NAL | 79.2° | 90.0° |
| CAI | CAN | CAH | HAH | 177.8° | 179.8° |
| CAN | CAI | CAG | HAG | 179.6° | 179.9° |
| CAI | CAN | CAK | HAK1 | 159.7° | 30.0° |
| CAI | CAN | CAK | HAK2 | 41.8° | 150.0° |
| CAN | CAK | NAL | HAK1 | 121.1° | 120.0° |
| CAN | CAK | NAL | HAK2 | 121.1° | 120.0° |
| CAN | CAK | NAL | CAS | 169.4° | 180.0° |
| CAK | CAN | CAH | HAH | 0.2° | 0.2° |
| CAK | CAN | CAI | HAI | 0.7° | 0.0° |
| CAN | CAK | HAK1 | HAK2 | 116.6° | 120.0° |
| CAN | CAK | NAL | HAL | 70.8° | 56.0° |
| CAK | NAL | CAS | HAL | 119.8° | 123.9° |
| CAK | NAL | CAS | CAQ | 153.4° | 86.5° |
| CAK | NAL | CAS | CAR | 93.2° | 156.4° |
| NAL | CAK | HAK1 | HAK2 | 116.6° | 119.9° |
| CAK | NAL | CAS | HAS | 30.4° | 34.9° |
| NAL | CAS | CAQ | CAR | 118.7° | 119.3° |
| NAL | CAS | CAQ | HAS | 123.6° | 121.4° |
| NAL | CAS | CAR | HAS | 123.9° | 121.5° |
| NAL | CAS | CAQ | OAD | 126.2° | 98.4° |
| NAL | CAS | CAQ | CAO | 117.6° | 142.9° |
| NAL | CAS | CAR | CAP | 83.8° | 119.2° |
| NAL | CAS | CAR | CAJ | 35.6° | 0.1° |
| CAS | NAL | CAK | HAK1 | 48.4° | 60.0° |
| CAS | NAL | CAK | HAK2 | 69.5° | 60.0° |
| NAL | CAS | CAQ | HAQ | 1.6° | 24.0° |
| NAL | CAS | CAR | HAR | 159.3° | 121.4° |
| CAQ | CAS | CAR | HAS | 117.5° | 119.3° |
| CAS | CAQ | OAD | CAO | 115.1° | 114.8° |
| CAS | CAQ | OAD | HAQ | 123.4° | 122.5° |
| CAS | CAQ | CAO | HAQ | 119.0° | 118.8° |
| CAS | CAQ | CAO | OAB | 152.9° | 156.2° |
| CAS | CAQ | CAO | CAP | 33.0° | 37.9° |
| CAQ | CAS | CAR | CAP | 34.8° | 0.0° |
| CAQ | CAS | CAR | CAJ | 154.1° | 119.3° |
| CAQ | CAS | NAL | HAL | 33.6° | 37.4° |
| CAQ | CAS | CAR | HAR | 82.1° | 119.3° |
| CAS | CAQ | OAD | HAD | 180.0° | 180.0° |
| CAS | CAQ | CAO | HAO | 83.3° | 80.6° |
| CAR | CAS | CAQ | OAD | 115.2° | 142.3° |
| CAR | CAS | CAQ | CAO | 1.0° | 23.6° |
| CAS | CAR | CAP | CAO | 55.7° | 23.6° |
| CAS | CAR | CAP | OAC | 171.8° | 142.3° |
| CAS | CAR | CAP | CAJ | 119.1° | 119.3° |
| CAS | CAR | CAP | HAR | 117.0° | 119.3° |
| CAS | CAR | CAJ | HAR | 123.9° | 121.4° |
| CAS | CAR | CAJ | OAA | 120.3° | 175.0° |
| CAR | CAS | NAL | HAL | 147.0° | 79.7° |
| CAR | CAS | CAQ | HAQ | 120.3° | 95.3° |
| CAS | CAR | CAP | HAP | 61.9° | 95.1° |
| CAS | CAR | CAJ | HAJ1 | 0.3° | 65.0° |
| CAS | CAR | CAJ | HAJ2 | 119.7° | 54.9° |
| OAD | CAQ | CAO | HAQ | 122.5° | 122.5° |
| OAD | CAQ | CAO | OAB | 88.6° | 85.1° |
| OAD | CAQ | CAO | CAP | 151.5° | 156.6° |
| OAD | CAQ | CAS | HAS | 2.6° | 23.0° |
| OAD | CAQ | CAO | HAO | 35.3° | 38.1° |
| CAQ | CAO | OAB | CAP | 110.4° | 113.3° |
| CAQ | CAO | OAB | HAO | 123.1° | 123.2° |
| CAQ | CAO | CAP | HAO | 116.4° | 118.3° |
| CAQ | CAO | CAP | OAC | 166.3° | 156.6° |
| CAQ | CAO | CAP | CAR | 54.0° | 37.9° |
| CAO | CAQ | CAS | HAS | 118.8° | 95.7° |
| CAO | CAQ | OAD | HAD | 64.9° | 65.2° |
| CAQ | CAO | OAB | HAB | 180.0° | 61.5° |
| CAQ | CAO | CAP | HAP | 63.5° | 80.9° |
| OAB | CAO | CAP | HAO | 127.3° | 123.4° |
| OAB | CAO | CAP | OAC | 77.3° | 85.1° |
| OAB | CAO | CAP | CAR | 170.4° | 156.2° |
| OAB | CAO | CAQ | HAQ | 33.8° | 37.5° |
| OAB | CAO | CAP | HAP | 52.9° | 37.4° |
| CAO | CAP | OAC | CAR | 105.7° | 114.7° |
| CAO | CAP | OAC | HAP | 129.2° | 122.5° |
| CAO | CAP | CAR | HAP | 117.6° | 118.7° |
| CAO | CAP | CAR | CAJ | 174.8° | 142.9° |
| CAP | CAO | CAQ | HAQ | 86.0° | 80.8° |
| CAO | CAP | CAR | HAR | 61.3° | 95.7° |
| CAP | CAO | OAB | HAB | 69.6° | 174.8° |
| CAO | CAP | OAC | HAC | 180.0° | 61.5° |
| OAC | CAP | CAR | HAP | 126.2° | 122.7° |
| OAC | CAP | CAR | CAJ | 69.0° | 98.4° |
| OAC | CAP | CAR | HAR | 54.8° | 23.0° |
| OAC | CAP | CAO | HAO | 49.9° | 38.2° |
| CAP | CAR | CAJ | HAR | 123.9° | 121.4° |
| CAP | CAR | CAJ | OAA | 8.0° | 67.8° |
| CAP | CAR | CAS | HAS | 152.3° | 119.3° |
| CAR | CAP | CAO | HAO | 62.3° | 80.4° |
| CAR | CAP | OAC | HAC | 74.3° | 176.2° |
| CAP | CAR | CAJ | HAJ1 | 112.0° | 52.2° |
| CAP | CAR | CAJ | HAJ2 | 128.0° | 172.1° |
| CAR | CAJ | OAA | HAJ1 | 120.0° | 120.0° |
| CAR | CAJ | OAA | HAJ2 | 120.0° | 120.1° |
| CAJ | CAR | CAS | HAS | 88.4° | 121.4° |
| CAJ | CAR | CAP | HAP | 57.2° | 24.2° |
| CAR | CAJ | HAJ1 | HAJ2 | 120.0° | 120.0° |
| CAR | CAJ | OAA | HAA | 180.0° | 180.0° |
| OAA | CAJ | CAR | HAR | 115.9° | 53.6° |
| OAA | CAJ | HAJ1 | HAJ2 | 120.1° | 120.0° |
| HAH | CAH | CAF | HAF | 1.5° | 0.3° |
| HAG | CAG | CAI | HAI | 0.4° | 0.1° |
| HAK1 | CAK | NAL | HAL | 168.1° | 176.1° |
| HAK2 | CAK | NAL | HAL | 50.3° | 64.0° |
| HAL | NAL | CAS | HAS | 89.4° | 158.8° |
| HAS | CAS | CAQ | HAQ | 121.9° | 145.4° |
| HAS | CAS | CAR | HAR | 35.4° | 0.0° |
| HAQ | CAQ | OAD | HAD | 56.6° | 57.5° |
| HAQ | CAQ | CAO | HAO | 157.7° | 160.7° |
| HAR | CAR | CAP | HAP | 179.0° | 145.6° |
| HAR | CAR | CAJ | HAJ1 | 124.1° | 173.6° |
| HAR | CAR | CAJ | HAJ2 | 4.1° | 66.5° |
| HAO | CAO | OAB | HAB | 56.9° | 61.7° |
| HAO | CAO | CAP | HAP | 179.9° | 160.8° |
| HAP | CAP | OAC | HAC | 50.8° | 61.1° |
| HAJ1 | CAJ | OAA | HAA | 60.0° | 60.0° |
| HAJ2 | CAJ | OAA | HAA | 60.0° | 60.0° |
