8L3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLU | CAT | sing | 1.74Å | 1.73Å | |
| CLS | CAR | sing | 1.74Å | 1.78Å | |
| CAT | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.51Å | 1.40Å | |
| CAN | CAE | sing | 1.53Å | 1.54Å | |
| CAW | CAE | sing | 1.53Å | 1.54Å | |
| CAW | CAA | sing | 1.53Å | 1.51Å | |
| CAE | CAD | sing | 1.53Å | 1.50Å | |
| CAE | CAF | sing | 1.53Å | 1.53Å | |
| CAA | NAB | sing | 1.47Å | 1.47Å | |
| CAD | CAC | sing | 1.53Å | 1.52Å | |
| CAF | OAG | sing | 1.43Å | 1.43Å | |
| NAB | CAC | sing | 1.47Å | 1.47Å | |
| OAG | CAH | sing | 1.36Å | 1.37Å | |
| CAH | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | NAL | doub | 1.32Å | 1.41Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| NAL | CAK | sing | 1.32Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.08Å | 1.08Å | |
| CAQ | H16 | sing | 1.08Å | 1.08Å | |
| CAV | H17 | sing | 1.08Å | 1.08Å | |
| CAW | H18 | sing | 1.09Å | 1.10Å | |
| CAW | H19 | sing | 1.09Å | 1.10Å | |
| NAB | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLU | CAT | CAR | 119.6° | 120.0° |
| CLU | CAT | CAV | 120.1° | 120.0° |
| CLS | CAR | CAT | 118.4° | 120.0° |
| CLS | CAR | CAQ | 121.9° | 120.0° |
| CAR | CAT | CAV | 120.3° | 120.0° |
| CAT | CAR | CAQ | 119.7° | 120.0° |
| CAT | CAV | CAO | 120.5° | 120.0° |
| CAT | CAV | H17 | 119.8° | 120.0° |
| CAR | CAQ | CAP | 119.9° | 120.0° |
| CAR | CAQ | H16 | 120.0° | 120.0° |
| CAV | CAO | CAP | 119.3° | 120.0° |
| CAV | CAO | CAN | 121.0° | 120.0° |
| CAO | CAV | H17 | 119.8° | 120.0° |
| CAQ | CAP | CAO | 120.2° | 120.1° |
| CAQ | CAP | H15 | 119.9° | 120.0° |
| CAP | CAQ | H16 | 120.1° | 120.0° |
| CAP | CAO | CAN | 119.4° | 120.0° |
| CAO | CAP | H15 | 119.9° | 119.9° |
| CAO | CAN | CAE | 120.9° | 109.4° |
| CAO | CAN | H13 | 106.5° | 109.5° |
| CAO | CAN | H14 | 106.5° | 109.5° |
| CAN | CAE | CAW | 110.7° | 109.6° |
| CAN | CAE | CAD | 109.5° | 109.5° |
| CAN | CAE | CAF | 106.6° | 109.5° |
| CAE | CAN | H13 | 106.5° | 109.5° |
| CAE | CAN | H14 | 106.5° | 109.4° |
| CAE | CAW | CAA | 109.2° | 109.2° |
| CAW | CAE | CAD | 108.9° | 109.2° |
| CAW | CAE | CAF | 111.7° | 109.5° |
| CAE | CAW | H18 | 109.6° | 109.5° |
| CAE | CAW | H19 | 109.6° | 109.5° |
| CAW | CAA | NAB | 110.3° | 109.5° |
| CAW | CAA | H1 | 109.2° | 109.4° |
| CAW | CAA | H2 | 109.3° | 109.4° |
| CAA | CAW | H18 | 109.5° | 109.5° |
| CAA | CAW | H19 | 109.5° | 109.5° |
| CAD | CAE | CAF | 109.4° | 109.5° |
| CAE | CAD | CAC | 108.8° | 109.2° |
| CAE | CAD | H5 | 109.7° | 109.5° |
| CAE | CAD | H6 | 109.6° | 109.5° |
| CAE | CAF | OAG | 105.3° | 109.4° |
| CAE | CAF | H7 | 110.5° | 109.5° |
| CAE | CAF | H8 | 110.5° | 109.5° |
| CAA | NAB | CAC | 110.0° | 111.2° |
| NAB | CAA | H1 | 109.3° | 109.5° |
| NAB | CAA | H2 | 109.3° | 109.5° |
| CAA | NAB | H20 | 109.3° | 111.1° |
| CAD | CAC | NAB | 111.2° | 109.5° |
| CAD | CAC | H3 | 109.0° | 109.5° |
| CAD | CAC | H4 | 109.0° | 109.5° |
| CAC | CAD | H5 | 109.6° | 109.5° |
| CAC | CAD | H6 | 109.7° | 109.5° |
| CAF | OAG | CAH | 114.7° | 116.9° |
| OAG | CAF | H7 | 110.5° | 109.5° |
| OAG | CAF | H8 | 110.5° | 109.5° |
| NAB | CAC | H3 | 109.1° | 109.5° |
| NAB | CAC | H4 | 109.1° | 109.4° |
| CAC | NAB | H20 | 109.4° | 111.0° |
| OAG | CAH | CAI | 118.9° | 120.4° |
| OAG | CAH | CAM | 121.6° | 120.5° |
| CAI | CAH | CAM | 119.3° | 119.0° |
| CAH | CAI | CAJ | 120.7° | 118.4° |
| CAH | CAI | H9 | 119.6° | 120.8° |
| CAH | CAM | NAL | 120.0° | 120.7° |
| CAH | CAM | H12 | 120.0° | 119.6° |
| CAI | CAJ | CAK | 120.5° | 119.2° |
| CAJ | CAI | H9 | 119.6° | 120.9° |
| CAI | CAJ | H10 | 119.8° | 120.4° |
| CAM | NAL | CAK | 120.4° | 121.8° |
| NAL | CAM | H12 | 120.0° | 119.7° |
| CAJ | CAK | NAL | 119.0° | 120.9° |
| CAK | CAJ | H10 | 119.7° | 120.4° |
| CAJ | CAK | H11 | 120.5° | 119.6° |
| NAL | CAK | H11 | 120.5° | 119.6° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H3 | CAC | H4 | 109.5° | 109.4° |
| H5 | CAD | H6 | 109.4° | 109.6° |
| H7 | CAF | H8 | 109.5° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.5° |
| H18 | CAW | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLU | CAT | CAR | CLS | 0.0° | 0.0° |
| CLU | CAT | CAR | CAV | 179.6° | 179.8° |
| CLU | CAT | CAR | CAQ | 179.4° | 180.0° |
| CLU | CAT | CAV | CAO | 177.9° | 179.7° |
| CLU | CAT | CAV | H17 | 2.1° | 0.3° |
| CLS | CAR | CAT | CAQ | 179.4° | 180.0° |
| CLS | CAR | CAT | CAV | 179.6° | 179.8° |
| CLS | CAR | CAQ | CAP | 179.9° | 180.0° |
| CLS | CAR | CAQ | H16 | 0.1° | 0.0° |
| CAR | CAT | CAV | CAO | 2.5° | 0.6° |
| CAT | CAR | CAQ | CAP | 0.5° | 0.0° |
| CAT | CAR | CAQ | H16 | 179.5° | 180.0° |
| CAR | CAT | CAV | H17 | 177.5° | 180.0° |
| CAV | CAT | CAR | CAQ | 1.0° | 0.2° |
| CAT | CAV | CAO | H17 | 180.0° | 179.4° |
| CAT | CAV | CAO | CAP | 3.5° | 0.6° |
| CAT | CAV | CAO | CAN | 177.7° | 179.7° |
| CAR | CAQ | CAP | H16 | 180.0° | 180.0° |
| CAR | CAQ | CAP | CAO | 1.5° | 0.0° |
| CAR | CAQ | CAP | H15 | 178.5° | 180.0° |
| CAV | CAO | CAP | CAQ | 3.0° | 0.3° |
| CAV | CAO | CAP | CAN | 174.3° | 179.7° |
| CAV | CAO | CAN | CAE | 79.5° | 90.3° |
| CAV | CAO | CAN | H13 | 42.1° | 149.7° |
| CAV | CAO | CAN | H14 | 158.9° | 29.6° |
| CAV | CAO | CAP | H15 | 177.0° | 179.6° |
| CAQ | CAP | CAO | H15 | 180.0° | 180.0° |
| CAQ | CAP | CAO | CAN | 177.3° | 180.0° |
| CAP | CAO | CAN | CAE | 106.3° | 90.1° |
| CAP | CAO | CAN | H13 | 132.1° | 30.0° |
| CAP | CAO | CAN | H14 | 15.3° | 150.0° |
| CAO | CAP | CAQ | H16 | 178.5° | 180.0° |
| CAP | CAO | CAV | H17 | 176.5° | 180.0° |
| CAO | CAN | CAE | H13 | 121.6° | 120.0° |
| CAO | CAN | CAE | H14 | 121.6° | 119.9° |
| CAO | CAN | CAE | CAW | 62.6° | 60.2° |
| CAO | CAN | CAE | CAD | 177.4° | 180.0° |
| CAO | CAN | CAE | CAF | 59.2° | 59.9° |
| CAO | CAN | H13 | H14 | 114.8° | 120.0° |
| CAN | CAO | CAP | H15 | 2.7° | 0.0° |
| CAN | CAO | CAV | H17 | 2.3° | 0.3° |
| CAN | CAE | CAW | CAD | 120.4° | 120.0° |
| CAN | CAE | CAW | CAF | 118.6° | 120.1° |
| CAN | CAE | CAW | CAA | 179.7° | 62.3° |
| CAN | CAE | CAD | CAF | 116.5° | 120.1° |
| CAN | CAE | CAD | CAC | 179.7° | 62.3° |
| CAN | CAE | CAF | OAG | 53.5° | 59.9° |
| CAN | CAE | CAD | H5 | 59.8° | 177.8° |
| CAN | CAE | CAD | H6 | 60.4° | 57.6° |
| CAN | CAE | CAF | H7 | 65.8° | 179.9° |
| CAN | CAE | CAF | H8 | 172.8° | 60.1° |
| CAE | CAN | H13 | H14 | 114.9° | 120.0° |
| CAN | CAE | CAW | H18 | 60.3° | 57.7° |
| CAN | CAE | CAW | H19 | 59.7° | 177.8° |
| CAE | CAW | CAA | H18 | 120.0° | 120.0° |
| CAE | CAW | CAA | H19 | 120.0° | 119.9° |
| CAW | CAE | CAD | CAF | 122.4° | 119.9° |
| CAE | CAW | CAA | NAB | 59.6° | 59.2° |
| CAW | CAE | CAD | CAC | 58.5° | 57.7° |
| CAW | CAE | CAF | OAG | 174.6° | 60.3° |
| CAE | CAW | CAA | H1 | 60.5° | 179.2° |
| CAE | CAW | CAA | H2 | 179.7° | 60.9° |
| CAW | CAE | CAD | H5 | 61.4° | 62.2° |
| CAW | CAE | CAD | H6 | 178.4° | 177.6° |
| CAW | CAE | CAF | H7 | 55.2° | 59.7° |
| CAW | CAE | CAF | H8 | 66.1° | 179.7° |
| CAW | CAE | CAN | H13 | 59.0° | 179.7° |
| CAW | CAE | CAN | H14 | 175.9° | 59.7° |
| CAE | CAW | H18 | H19 | 120.1° | 120.1° |
| CAA | CAW | CAE | CAD | 59.3° | 57.7° |
| CAA | CAW | CAE | CAF | 61.7° | 177.5° |
| CAW | CAA | NAB | H1 | 120.1° | 120.0° |
| CAW | CAA | NAB | H2 | 120.1° | 120.0° |
| CAW | CAA | NAB | CAC | 59.7° | 61.8° |
| CAW | CAA | H1 | H2 | 119.6° | 119.9° |
| CAA | CAW | H18 | H19 | 120.1° | 120.1° |
| CAW | CAA | NAB | H20 | 179.8° | 62.4° |
| CAE | CAD | CAC | H5 | 119.9° | 119.9° |
| CAE | CAD | CAC | H6 | 119.9° | 119.9° |
| CAD | CAE | CAF | OAG | 64.8° | 180.0° |
| CAE | CAD | CAC | NAB | 59.6° | 59.2° |
| CAE | CAD | CAC | H3 | 179.8° | 60.9° |
| CAE | CAD | CAC | H4 | 60.7° | 179.2° |
| CAE | CAD | H5 | H6 | 120.3° | 120.1° |
| CAD | CAE | CAF | H7 | 175.8° | 60.1° |
| CAD | CAE | CAF | H8 | 54.5° | 60.0° |
| CAD | CAE | CAN | H13 | 61.0° | 60.0° |
| CAD | CAE | CAN | H14 | 55.8° | 60.1° |
| CAD | CAE | CAW | H18 | 179.2° | 177.6° |
| CAD | CAE | CAW | H19 | 60.7° | 62.2° |
| CAF | CAE | CAD | CAC | 63.8° | 177.6° |
| CAE | CAF | OAG | H7 | 119.4° | 120.0° |
| CAE | CAF | OAG | H8 | 119.3° | 120.0° |
| CAE | CAF | OAG | CAH | 172.0° | 180.0° |
| CAF | CAE | CAD | H5 | 176.2° | 57.7° |
| CAF | CAE | CAD | H6 | 56.1° | 62.5° |
| CAE | CAF | H7 | H8 | 121.9° | 120.0° |
| CAF | CAE | CAN | H13 | 179.2° | 60.1° |
| CAF | CAE | CAN | H14 | 62.4° | 179.8° |
| CAF | CAE | CAW | H18 | 58.3° | 62.5° |
| CAF | CAE | CAW | H19 | 178.4° | 57.7° |
| CAA | NAB | CAC | CAD | 59.7° | 61.8° |
| CAA | NAB | CAC | H20 | 120.1° | 124.2° |
| NAB | CAA | H1 | H2 | 119.6° | 120.1° |
| CAA | NAB | CAC | H3 | 180.0° | 58.3° |
| CAA | NAB | CAC | H4 | 60.5° | 178.2° |
| NAB | CAA | CAW | H18 | 179.6° | 179.1° |
| NAB | CAA | CAW | H19 | 60.4° | 60.7° |
| CAD | CAC | NAB | H3 | 120.2° | 120.1° |
| CAD | CAC | NAB | H4 | 120.3° | 120.0° |
| CAD | CAC | H3 | H4 | 119.2° | 120.0° |
| CAC | CAD | H5 | H6 | 120.3° | 120.1° |
| CAD | CAC | NAB | H20 | 179.8° | 62.4° |
| CAF | OAG | CAH | CAI | 175.4° | 180.0° |
| CAF | OAG | CAH | CAM | 0.5° | 0.2° |
| OAG | CAF | H7 | H8 | 121.9° | 120.0° |
| CAC | NAB | CAA | H1 | 60.4° | 178.3° |
| CAC | NAB | CAA | H2 | 179.9° | 58.2° |
| NAB | CAC | H3 | H4 | 119.3° | 119.9° |
| NAB | CAC | CAD | H5 | 60.3° | 60.7° |
| NAB | CAC | CAD | H6 | 179.5° | 179.1° |
| OAG | CAH | CAI | CAM | 176.0° | 179.8° |
| OAG | CAH | CAI | CAJ | 178.4° | 179.7° |
| OAG | CAH | CAM | NAL | 179.1° | 179.7° |
| CAH | OAG | CAF | H7 | 52.6° | 60.0° |
| CAH | OAG | CAF | H8 | 68.7° | 60.1° |
| OAG | CAH | CAI | H9 | 1.6° | 0.3° |
| OAG | CAH | CAM | H12 | 0.8° | 0.2° |
| CAH | CAI | CAJ | H9 | 180.0° | 180.0° |
| CAI | CAH | CAM | NAL | 3.3° | 0.0° |
| CAH | CAI | CAJ | CAK | 0.9° | 0.0° |
| CAH | CAI | CAJ | H10 | 179.1° | 179.9° |
| CAI | CAH | CAM | H12 | 176.7° | 180.0° |
| CAM | CAH | CAI | CAJ | 2.5° | 0.0° |
| CAH | CAM | NAL | H12 | 180.0° | 179.9° |
| CAH | CAM | NAL | CAK | 2.6° | 0.0° |
| CAM | CAH | CAI | H9 | 177.5° | 179.9° |
| CAI | CAJ | CAK | H10 | 180.0° | 179.9° |
| CAI | CAJ | CAK | NAL | 0.2° | 0.0° |
| CAI | CAJ | CAK | H11 | 179.8° | 179.9° |
| CAM | NAL | CAK | CAJ | 1.0° | 0.0° |
| CAM | NAL | CAK | H11 | 179.0° | 179.9° |
| CAJ | CAK | NAL | H11 | 180.0° | 179.9° |
| CAK | CAJ | CAI | H9 | 179.1° | 180.0° |
| NAL | CAK | CAJ | H10 | 179.8° | 179.9° |
| CAK | NAL | CAM | H12 | 177.4° | 180.0° |
| H1 | CAA | CAW | H18 | 59.4° | 60.8° |
| H1 | CAA | CAW | H19 | 179.5° | 59.3° |
| H1 | CAA | NAB | H20 | 59.7° | 57.6° |
| H2 | CAA | CAW | H18 | 60.3° | 59.1° |
| H2 | CAA | CAW | H19 | 59.7° | 179.2° |
| H2 | CAA | NAB | H20 | 60.1° | 177.6° |
| H3 | CAC | CAD | H5 | 59.9° | 179.2° |
| H3 | CAC | CAD | H6 | 60.3° | 59.1° |
| H3 | CAC | NAB | H20 | 59.9° | 177.5° |
| H4 | CAC | CAD | H5 | 179.4° | 59.3° |
| H4 | CAC | CAD | H6 | 59.2° | 60.9° |
| H4 | CAC | NAB | H20 | 59.6° | 57.6° |
| H9 | CAI | CAJ | H10 | 1.0° | 0.0° |
| H10 | CAJ | CAK | H11 | 0.2° | 0.0° |
| H15 | CAP | CAQ | H16 | 1.5° | 0.1° |
