LCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLAA | CAX | sing | 1.74Å | 1.75Å | |
| CAU | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAG | sing | 1.53Å | 1.53Å | |
| CAI | NAF | sing | 1.47Å | 1.48Å | |
| CAL | NAF | sing | 1.47Å | 1.50Å | |
| CAL | CAO | sing | 1.53Å | 1.52Å | |
| OAB | CAO | sing | 1.43Å | 1.44Å | |
| OAB | CAZ | sing | 1.43Å | 1.45Å | |
| CAG | NAE | sing | 1.47Å | 1.49Å | |
| NAF | CAJ | sing | 1.47Å | 1.47Å | |
| CAJ | CAH | sing | 1.53Å | 1.54Å | |
| NAE | CAH | sing | 1.47Å | 1.48Å | |
| NAE | CAK | sing | 1.47Å | 1.51Å | |
| OAC | CBA | doub | 1.21Å | 1.26Å | |
| CAM | CAK | sing | 1.51Å | 1.54Å | |
| CAM | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.51Å | 1.51Å | |
| CAW | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | OAD | sing | 1.34Å | 1.25Å | |
| CAK | CAN | sing | 1.51Å | 1.53Å | |
| CAN | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAZ | H2 | sing | 1.09Å | 1.10Å | |
| CAZ | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å | |
| CAP | H19 | sing | 1.08Å | 1.08Å | |
| CAT | H20 | sing | 1.08Å | 1.08Å | |
| CAU | H21 | sing | 1.08Å | 1.08Å | |
| CAQ | H22 | sing | 1.08Å | 1.08Å | |
| CAR | H23 | sing | 1.08Å | 1.08Å | |
| CAV | H24 | sing | 1.08Å | 1.08Å | |
| CAY | H25 | sing | 1.08Å | 1.08Å | |
| CAW | H26 | sing | 1.08Å | 1.08Å | |
| CAS | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLAA | CAX | CAU | 120.6° | 120.0° |
| CLAA | CAX | CAT | 120.0° | 120.1° |
| CAQ | CAU | CAX | 120.2° | 120.0° |
| CAU | CAQ | CAM | 120.5° | 120.0° |
| CAQ | CAU | H21 | 119.9° | 119.9° |
| CAU | CAQ | H22 | 119.8° | 120.0° |
| CAU | CAX | CAT | 119.4° | 119.9° |
| CAX | CAU | H21 | 119.9° | 120.0° |
| CAQ | CAM | CAK | 121.9° | 120.0° |
| CAQ | CAM | CAP | 119.2° | 120.0° |
| CAM | CAQ | H22 | 119.7° | 120.0° |
| CAX | CAT | CAP | 120.3° | 120.0° |
| CAX | CAT | H20 | 119.8° | 119.9° |
| CAG | CAI | NAF | 111.4° | 109.4° |
| CAI | CAG | NAE | 113.0° | 109.4° |
| CAG | CAI | H13 | 109.0° | 109.5° |
| CAG | CAI | H14 | 109.0° | 109.5° |
| CAI | CAG | H15 | 108.6° | 109.5° |
| CAI | CAG | H16 | 108.6° | 109.5° |
| CAI | NAF | CAL | 111.7° | 111.0° |
| CAI | NAF | CAJ | 108.6° | 110.9° |
| NAF | CAI | H13 | 109.0° | 109.5° |
| NAF | CAI | H14 | 109.0° | 109.5° |
| NAF | CAL | CAO | 108.2° | 109.5° |
| CAL | NAF | CAJ | 111.0° | 111.0° |
| NAF | CAL | H6 | 109.8° | 109.5° |
| NAF | CAL | H7 | 109.8° | 109.5° |
| CAL | CAO | OAB | 110.6° | 109.5° |
| CAL | CAO | H4 | 109.2° | 109.4° |
| CAL | CAO | H5 | 109.2° | 109.5° |
| CAO | CAL | H6 | 109.8° | 109.5° |
| CAO | CAL | H7 | 109.8° | 109.4° |
| CAO | OAB | CAZ | 118.8° | 114.0° |
| OAB | CAO | H4 | 109.2° | 109.5° |
| OAB | CAO | H5 | 109.2° | 109.5° |
| OAB | CAZ | CBA | 105.4° | 109.5° |
| OAB | CAZ | H2 | 110.5° | 109.5° |
| OAB | CAZ | H3 | 110.5° | 109.5° |
| CAG | NAE | CAH | 107.3° | 110.9° |
| CAG | NAE | CAK | 110.0° | 111.0° |
| NAE | CAG | H15 | 108.6° | 109.4° |
| NAE | CAG | H16 | 108.6° | 109.5° |
| NAF | CAJ | CAH | 108.4° | 109.4° |
| NAF | CAJ | H9 | 109.7° | 109.5° |
| NAF | CAJ | H10 | 109.7° | 109.5° |
| CAJ | CAH | NAE | 112.8° | 109.4° |
| CAH | CAJ | H9 | 109.8° | 109.5° |
| CAH | CAJ | H10 | 109.7° | 109.5° |
| CAJ | CAH | H11 | 108.6° | 109.5° |
| CAJ | CAH | H12 | 108.6° | 109.4° |
| CAH | NAE | CAK | 111.7° | 111.0° |
| NAE | CAH | H11 | 108.7° | 109.5° |
| NAE | CAH | H12 | 108.6° | 109.5° |
| NAE | CAK | CAM | 111.3° | 109.5° |
| NAE | CAK | CAN | 114.3° | 109.5° |
| NAE | CAK | H18 | 106.0° | 109.5° |
| OAC | CBA | CAZ | 118.1° | 120.0° |
| OAC | CBA | OAD | 125.8° | 120.0° |
| CAK | CAM | CAP | 118.8° | 120.0° |
| CAM | CAK | CAN | 113.0° | 109.5° |
| CAM | CAK | H18 | 105.7° | 109.5° |
| CAM | CAP | CAT | 120.4° | 120.1° |
| CAM | CAP | H19 | 119.8° | 119.9° |
| CAT | CAP | H19 | 119.8° | 120.0° |
| CAP | CAT | H20 | 119.8° | 120.1° |
| CAW | CAS | CAN | 119.9° | 120.0° |
| CAS | CAW | CAY | 120.9° | 120.0° |
| CAS | CAW | H26 | 119.5° | 120.0° |
| CAW | CAS | H27 | 120.1° | 120.0° |
| CAS | CAN | CAK | 122.5° | 120.0° |
| CAS | CAN | CAR | 119.2° | 120.0° |
| CAN | CAS | H27 | 120.0° | 120.0° |
| CAZ | CBA | OAD | 116.1° | 120.0° |
| CBA | CAZ | H2 | 110.5° | 109.4° |
| CBA | CAZ | H3 | 110.5° | 109.5° |
| CAW | CAY | CAV | 119.5° | 120.0° |
| CAW | CAY | H25 | 120.2° | 120.0° |
| CAY | CAW | H26 | 119.6° | 119.9° |
| CBA | OAD | H1 | 109.5° | 116.9° |
| CAK | CAN | CAR | 118.3° | 120.0° |
| CAN | CAK | H18 | 105.7° | 109.5° |
| CAN | CAR | CAV | 120.8° | 119.9° |
| CAN | CAR | H23 | 119.6° | 120.0° |
| CAY | CAV | CAR | 119.7° | 120.0° |
| CAY | CAV | H24 | 120.2° | 120.0° |
| CAV | CAY | H25 | 120.3° | 120.0° |
| CAV | CAR | H23 | 119.6° | 120.0° |
| CAR | CAV | H24 | 120.1° | 120.0° |
| H2 | CAZ | H3 | 109.5° | 109.5° |
| H4 | CAO | H5 | 109.5° | 109.4° |
| H6 | CAL | H7 | 109.5° | 109.5° |
| H9 | CAJ | H10 | 109.5° | 109.6° |
| H11 | CAH | H12 | 109.5° | 109.6° |
| H13 | CAI | H14 | 109.5° | 109.5° |
| H15 | CAG | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLAA | CAX | CAU | CAQ | 179.6° | 179.7° |
| CLAA | CAX | CAU | CAT | 179.5° | 180.0° |
| CLAA | CAX | CAT | CAP | 179.7° | 180.0° |
| CLAA | CAX | CAT | H20 | 0.3° | 0.0° |
| CLAA | CAX | CAU | H21 | 0.4° | 0.3° |
| CAQ | CAU | CAX | H21 | 180.0° | 179.5° |
| CAU | CAQ | CAM | H22 | 180.0° | 179.5° |
| CAQ | CAU | CAX | CAT | 0.1° | 0.3° |
| CAU | CAQ | CAM | CAK | 177.6° | 179.7° |
| CAU | CAQ | CAM | CAP | 1.5° | 0.5° |
| CAX | CAU | CAQ | CAM | 0.8° | 0.5° |
| CAU | CAX | CAT | CAP | 0.2° | 0.0° |
| CAU | CAX | CAT | H20 | 179.8° | 180.0° |
| CAX | CAU | CAQ | H22 | 179.2° | 180.0° |
| CAQ | CAM | CAK | NAE | 48.4° | 39.8° |
| CAQ | CAM | CAK | CAP | 176.1° | 179.8° |
| CAQ | CAM | CAP | CAT | 1.3° | 0.2° |
| CAQ | CAM | CAK | CAN | 81.8° | 80.3° |
| CAQ | CAM | CAK | H18 | 163.0° | 159.8° |
| CAQ | CAM | CAP | H19 | 178.6° | 179.8° |
| CAM | CAQ | CAU | H21 | 179.2° | 180.0° |
| CAX | CAT | CAP | CAM | 0.5° | 0.0° |
| CAX | CAT | CAP | H20 | 180.0° | 180.0° |
| CAX | CAT | CAP | H19 | 179.5° | 180.0° |
| CAT | CAX | CAU | H21 | 179.9° | 179.7° |
| CAG | CAI | NAF | H13 | 120.3° | 120.0° |
| CAG | CAI | NAF | H14 | 120.3° | 120.0° |
| CAG | CAI | NAF | CAL | 178.2° | 176.8° |
| CAI | CAG | NAE | H15 | 120.5° | 119.9° |
| CAI | CAG | NAE | H16 | 120.5° | 120.0° |
| CAG | CAI | NAF | CAJ | 59.0° | 59.3° |
| CAI | CAG | NAE | CAH | 53.1° | 59.3° |
| CAI | CAG | NAE | CAK | 174.8° | 176.8° |
| CAG | CAI | H13 | H14 | 119.1° | 120.1° |
| CAI | CAG | H15 | H16 | 118.4° | 120.1° |
| CAI | NAF | CAL | CAJ | 121.4° | 123.8° |
| CAI | NAF | CAL | CAO | 126.2° | 66.2° |
| NAF | CAI | CAG | NAE | 56.3° | 58.3° |
| CAI | NAF | CAJ | CAH | 60.6° | 59.3° |
| CAI | NAF | CAL | H6 | 114.0° | 53.8° |
| CAI | NAF | CAL | H7 | 6.4° | 173.9° |
| CAI | NAF | CAJ | H9 | 59.3° | 60.7° |
| CAI | NAF | CAJ | H10 | 179.6° | 179.3° |
| NAF | CAI | H13 | H14 | 119.1° | 120.0° |
| NAF | CAI | CAG | H15 | 64.2° | 61.6° |
| NAF | CAI | CAG | H16 | 176.9° | 178.4° |
| NAF | CAL | CAO | H6 | 119.8° | 120.0° |
| NAF | CAL | CAO | H7 | 119.8° | 120.0° |
| NAF | CAL | CAO | OAB | 176.3° | 65.0° |
| CAL | NAF | CAJ | CAH | 176.2° | 176.8° |
| NAF | CAL | CAO | H4 | 63.5° | 55.0° |
| NAF | CAL | CAO | H5 | 56.2° | 174.9° |
| NAF | CAL | H6 | H7 | 120.6° | 120.0° |
| CAL | NAF | CAJ | H9 | 63.9° | 63.2° |
| CAL | NAF | CAJ | H10 | 56.4° | 56.9° |
| CAL | NAF | CAI | H13 | 61.5° | 56.8° |
| CAL | NAF | CAI | H14 | 57.9° | 63.2° |
| CAL | CAO | OAB | H4 | 120.2° | 120.0° |
| CAL | CAO | OAB | H5 | 120.2° | 120.0° |
| CAL | CAO | OAB | CAZ | 167.7° | 180.0° |
| CAO | CAL | NAF | CAJ | 112.3° | 170.0° |
| CAL | CAO | H4 | H5 | 119.5° | 120.0° |
| CAO | CAL | H6 | H7 | 120.5° | 119.9° |
| CAO | OAB | CAZ | CBA | 124.7° | 180.0° |
| CAO | OAB | CAZ | H2 | 115.9° | 60.0° |
| CAO | OAB | CAZ | H3 | 5.4° | 60.0° |
| OAB | CAO | H4 | H5 | 119.5° | 120.0° |
| OAB | CAO | CAL | H6 | 56.5° | 175.0° |
| OAB | CAO | CAL | H7 | 63.8° | 55.0° |
| OAB | CAZ | CBA | OAC | 103.3° | 0.0° |
| OAB | CAZ | CBA | H2 | 119.4° | 120.0° |
| OAB | CAZ | CBA | H3 | 119.4° | 120.0° |
| OAB | CAZ | CBA | OAD | 78.3° | 179.7° |
| OAB | CAZ | H2 | H3 | 121.9° | 120.0° |
| CAZ | OAB | CAO | H4 | 47.6° | 60.0° |
| CAZ | OAB | CAO | H5 | 72.1° | 60.0° |
| CAG | NAE | CAH | CAJ | 56.4° | 59.3° |
| CAG | NAE | CAH | CAK | 120.6° | 123.9° |
| CAG | NAE | CAK | CAM | 57.3° | 60.0° |
| CAG | NAE | CAK | CAN | 173.2° | 180.0° |
| CAG | NAE | CAH | H11 | 176.9° | 179.2° |
| CAG | NAE | CAH | H12 | 64.1° | 60.6° |
| NAE | CAG | CAI | H13 | 64.0° | 178.4° |
| NAE | CAG | CAI | H14 | 176.6° | 61.6° |
| NAE | CAG | H15 | H16 | 118.4° | 120.0° |
| CAG | NAE | CAK | H18 | 57.1° | 60.1° |
| NAF | CAJ | CAH | H9 | 119.8° | 119.9° |
| NAF | CAJ | CAH | H10 | 119.8° | 119.9° |
| NAF | CAJ | CAH | NAE | 62.1° | 58.4° |
| CAJ | NAF | CAL | H6 | 7.5° | 70.0° |
| CAJ | NAF | CAL | H7 | 127.9° | 50.0° |
| NAF | CAJ | H9 | H10 | 120.5° | 120.0° |
| NAF | CAJ | CAH | H11 | 177.4° | 178.3° |
| NAF | CAJ | CAH | H12 | 58.4° | 61.6° |
| CAJ | NAF | CAI | H13 | 61.3° | 179.3° |
| CAJ | NAF | CAI | H14 | 179.3° | 60.7° |
| CAJ | CAH | NAE | H11 | 120.5° | 119.9° |
| CAJ | CAH | NAE | H12 | 120.5° | 119.9° |
| CAJ | CAH | NAE | CAK | 177.0° | 176.8° |
| CAH | CAJ | H9 | H10 | 120.5° | 120.1° |
| CAJ | CAH | H11 | H12 | 118.5° | 120.0° |
| CAH | NAE | CAK | CAM | 176.3° | 176.2° |
| CAH | NAE | CAK | CAN | 54.2° | 56.2° |
| NAE | CAH | CAJ | H9 | 57.7° | 61.6° |
| NAE | CAH | CAJ | H10 | 178.1° | 178.3° |
| NAE | CAH | H11 | H12 | 118.5° | 120.1° |
| CAH | NAE | CAG | H15 | 67.4° | 60.7° |
| CAH | NAE | CAG | H16 | 173.7° | 179.3° |
| CAH | NAE | CAK | H18 | 61.9° | 63.8° |
| NAE | CAK | CAM | CAN | 130.2° | 120.0° |
| NAE | CAK | CAM | H18 | 114.6° | 120.0° |
| NAE | CAK | CAM | CAP | 127.8° | 140.0° |
| NAE | CAK | CAN | CAS | 69.4° | 40.3° |
| NAE | CAK | CAN | H18 | 116.2° | 120.0° |
| NAE | CAK | CAN | CAR | 108.9° | 140.0° |
| CAK | NAE | CAH | H11 | 62.5° | 56.8° |
| CAK | NAE | CAH | H12 | 56.5° | 63.3° |
| CAK | NAE | CAG | H15 | 54.3° | 63.3° |
| CAK | NAE | CAG | H16 | 64.7° | 56.8° |
| OAC | CBA | CAZ | OAD | 178.3° | 179.7° |
| OAC | CBA | OAD | H1 | 0.0° | 0.0° |
| OAC | CBA | CAZ | H2 | 16.0° | 120.0° |
| OAC | CBA | CAZ | H3 | 137.3° | 120.0° |
| CAK | CAM | CAP | CAT | 177.6° | 180.0° |
| CAM | CAK | CAN | CAS | 59.2° | 79.8° |
| CAM | CAK | CAN | H18 | 115.2° | 120.0° |
| CAM | CAK | CAN | CAR | 122.5° | 100.0° |
| CAK | CAM | CAP | H19 | 2.4° | 0.0° |
| CAK | CAM | CAQ | H22 | 2.4° | 0.2° |
| CAM | CAP | CAT | H19 | 180.0° | 180.0° |
| CAP | CAM | CAK | CAN | 102.1° | 100.0° |
| CAP | CAM | CAK | H18 | 13.1° | 20.0° |
| CAM | CAP | CAT | H20 | 179.4° | 180.0° |
| CAP | CAM | CAQ | H22 | 178.5° | 180.0° |
| CAW | CAS | CAN | H27 | 180.0° | 179.5° |
| CAS | CAW | CAY | H26 | 180.0° | 179.8° |
| CAW | CAS | CAN | CAK | 178.9° | 179.7° |
| CAW | CAS | CAN | CAR | 0.5° | 0.5° |
| CAS | CAW | CAY | CAV | 0.6° | 0.3° |
| CAS | CAW | CAY | H25 | 179.4° | 179.8° |
| CAN | CAS | CAW | CAY | 0.6° | 0.5° |
| CAS | CAN | CAK | CAR | 178.3° | 179.8° |
| CAS | CAN | CAR | CAV | 0.5° | 0.3° |
| CAS | CAN | CAK | H18 | 174.4° | 160.3° |
| CAS | CAN | CAR | H23 | 179.5° | 179.8° |
| CAN | CAS | CAW | H26 | 179.4° | 179.7° |
| CAZ | CBA | OAD | H1 | 178.2° | 179.7° |
| CBA | CAZ | H2 | H3 | 121.9° | 120.0° |
| CAW | CAY | CAV | H25 | 180.0° | 179.9° |
| CAW | CAY | CAV | CAR | 0.5° | 0.0° |
| CAW | CAY | CAV | H24 | 179.4° | 180.0° |
| CAY | CAW | CAS | H27 | 179.4° | 179.9° |
| OAD | CBA | CAZ | H2 | 162.3° | 60.3° |
| OAD | CBA | CAZ | H3 | 41.0° | 59.7° |
| CAK | CAN | CAR | CAV | 178.9° | 180.0° |
| CAK | CAN | CAR | H23 | 1.1° | 0.0° |
| CAK | CAN | CAS | H27 | 1.1° | 0.2° |
| CAN | CAR | CAV | CAY | 0.5° | 0.0° |
| CAN | CAR | CAV | H23 | 180.0° | 180.0° |
| CAR | CAN | CAK | H18 | 7.3° | 20.0° |
| CAN | CAR | CAV | H24 | 179.5° | 180.0° |
| CAR | CAN | CAS | H27 | 179.4° | 180.0° |
| CAY | CAV | CAR | H24 | 180.0° | 180.0° |
| CAY | CAV | CAR | H23 | 179.5° | 180.0° |
| CAV | CAY | CAW | H26 | 179.4° | 179.9° |
| CAR | CAV | CAY | H25 | 179.5° | 179.9° |
| H4 | CAO | CAL | H6 | 176.7° | 65.0° |
| H4 | CAO | CAL | H7 | 56.3° | 175.0° |
| H5 | CAO | CAL | H6 | 63.7° | 55.0° |
| H5 | CAO | CAL | H7 | 176.0° | 65.0° |
| H9 | CAJ | CAH | H11 | 62.8° | 58.4° |
| H9 | CAJ | CAH | H12 | 178.2° | 178.5° |
| H10 | CAJ | CAH | H11 | 57.5° | 61.7° |
| H10 | CAJ | CAH | H12 | 61.5° | 58.4° |
| H13 | CAI | CAG | H15 | 175.5° | 58.4° |
| H13 | CAI | CAG | H16 | 56.6° | 61.6° |
| H14 | CAI | CAG | H15 | 56.1° | 178.5° |
| H14 | CAI | CAG | H16 | 62.8° | 58.4° |
| H19 | CAP | CAT | H20 | 0.6° | 0.0° |
| H21 | CAU | CAQ | H22 | 0.8° | 0.5° |
| H23 | CAR | CAV | H24 | 0.5° | 0.0° |
| H24 | CAV | CAY | H25 | 0.6° | 0.1° |
| H25 | CAY | CAW | H26 | 0.6° | 0.0° |
| H26 | CAW | CAS | H27 | 0.6° | 0.2° |
