0P8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAS | sing | 1.43Å | 1.40Å | |
| BR2 | CAT | sing | 1.89Å | 1.92Å | |
| CAI | CAT | doub | 1.38Å | 1.37Å | Aromatic |
| CAI | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| BR1 | CAU | sing | 1.89Å | 1.88Å | |
| CAT | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | OAS | sing | 1.36Å | 1.38Å | |
| CAW | CAO | sing | 1.51Å | 1.54Å | |
| CAO | NAP | sing | 1.47Å | 1.46Å | |
| NAP | CAM | sing | 1.47Å | 1.47Å | |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAN | sing | 1.53Å | 1.53Å | |
| CAN | NAQ | sing | 1.46Å | 1.47Å | |
| NAQ | CAV | sing | 1.37Å | 1.33Å | |
| CAV | CAK | doub | 1.38Å | 1.39Å | |
| CAV | NAR | sing | 1.36Å | 1.39Å | |
| CAK | CAY | sing | 1.40Å | 1.40Å | |
| NAR | CAZ | sing | 1.38Å | 1.39Å | |
| CAY | OAB | doub | 1.22Å | 1.24Å | |
| CAY | CBA | sing | 1.48Å | 1.41Å | |
| CAZ | CBA | doub | 1.40Å | 1.40Å | Aromatic |
| CAZ | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CBA | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| NAP | H8 | sing | 1.01Å | 1.00Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| NAQ | H16 | sing | 0.97Å | 1.00Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAF | H20 | sing | 1.08Å | 1.08Å | |
| CAE | H21 | sing | 1.08Å | 1.08Å | |
| CAG | H22 | sing | 1.08Å | 1.08Å | |
| NAR | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAS | CAX | 116.2° | 117.0° |
| OAS | CAA | H1 | 109.5° | 109.4° |
| OAS | CAA | H2 | 109.4° | 109.5° |
| OAS | CAA | H3 | 109.5° | 109.5° |
| BR2 | CAT | CAI | 117.5° | 120.0° |
| BR2 | CAT | CAJ | 124.7° | 120.0° |
| CAT | CAI | CAU | 120.5° | 120.0° |
| CAI | CAT | CAJ | 117.9° | 120.1° |
| CAT | CAI | H4 | 119.7° | 120.0° |
| CAI | CAU | BR1 | 119.1° | 120.0° |
| CAI | CAU | CAX | 122.6° | 119.9° |
| CAU | CAI | H4 | 119.7° | 120.0° |
| BR1 | CAU | CAX | 118.4° | 120.1° |
| CAT | CAJ | CAW | 122.1° | 120.1° |
| CAT | CAJ | H5 | 118.9° | 119.9° |
| CAU | CAX | CAW | 118.3° | 119.9° |
| CAU | CAX | OAS | 115.7° | 120.0° |
| CAJ | CAW | CAX | 118.6° | 120.0° |
| CAJ | CAW | CAO | 117.1° | 120.0° |
| CAW | CAJ | H5 | 118.9° | 120.0° |
| CAW | CAX | OAS | 126.0° | 120.1° |
| CAX | CAW | CAO | 124.3° | 120.0° |
| CAW | CAO | NAP | 104.4° | 109.5° |
| CAW | CAO | H6 | 110.7° | 109.4° |
| CAW | CAO | H7 | 110.7° | 109.4° |
| CAO | NAP | CAM | 110.9° | 111.0° |
| NAP | CAO | H6 | 110.7° | 109.5° |
| NAP | CAO | H7 | 110.7° | 109.5° |
| CAO | NAP | H8 | 109.1° | 111.0° |
| NAP | CAM | CAL | 107.1° | 109.5° |
| CAM | NAP | H8 | 109.1° | 111.1° |
| NAP | CAM | H10 | 110.1° | 109.5° |
| NAP | CAM | H11 | 110.1° | 109.5° |
| CAM | CAL | CAN | 112.2° | 109.5° |
| CAL | CAM | H10 | 110.0° | 109.5° |
| CAL | CAM | H11 | 110.1° | 109.5° |
| CAM | CAL | H12 | 108.8° | 109.5° |
| CAM | CAL | H13 | 108.8° | 109.5° |
| CAL | CAN | NAQ | 110.0° | 109.5° |
| CAN | CAL | H12 | 108.8° | 109.5° |
| CAN | CAL | H13 | 108.8° | 109.4° |
| CAL | CAN | H14 | 109.3° | 109.5° |
| CAL | CAN | H15 | 109.3° | 109.4° |
| CAN | NAQ | CAV | 123.5° | 120.0° |
| NAQ | CAN | H14 | 109.3° | 109.5° |
| NAQ | CAN | H15 | 109.4° | 109.5° |
| CAN | NAQ | H16 | 105.9° | 120.0° |
| NAQ | CAV | CAK | 121.6° | 119.0° |
| NAQ | CAV | NAR | 118.0° | 119.0° |
| CAV | NAQ | H16 | 105.9° | 120.0° |
| CAK | CAV | NAR | 120.4° | 122.0° |
| CAV | CAK | CAY | 120.5° | 120.0° |
| CAV | CAK | H17 | 119.8° | 120.0° |
| CAV | NAR | CAZ | 119.9° | 121.5° |
| CAV | NAR | H9 | 120.0° | 119.2° |
| CAK | CAY | OAB | 119.2° | 121.0° |
| CAK | CAY | CBA | 119.0° | 118.0° |
| CAY | CAK | H17 | 119.7° | 120.0° |
| NAR | CAZ | CBA | 119.9° | 119.7° |
| NAR | CAZ | CAG | 119.0° | 120.9° |
| CAZ | NAR | H9 | 120.0° | 119.2° |
| OAB | CAY | CBA | 121.8° | 121.0° |
| CAY | CBA | CAZ | 120.3° | 118.8° |
| CAY | CBA | CAH | 121.2° | 121.2° |
| CBA | CAZ | CAG | 121.0° | 119.4° |
| CAZ | CBA | CAH | 118.5° | 120.1° |
| CAZ | CAG | CAE | 120.2° | 119.9° |
| CAZ | CAG | H22 | 119.9° | 120.1° |
| CBA | CAH | CAF | 120.3° | 119.6° |
| CBA | CAH | H19 | 119.9° | 120.2° |
| CAG | CAE | CAF | 119.1° | 120.7° |
| CAG | CAE | H21 | 120.5° | 119.7° |
| CAE | CAG | H22 | 119.9° | 120.1° |
| CAH | CAF | CAE | 121.0° | 120.3° |
| CAF | CAH | H19 | 119.9° | 120.2° |
| CAH | CAF | H20 | 119.5° | 119.8° |
| CAE | CAF | H20 | 119.5° | 119.8° |
| CAF | CAE | H21 | 120.5° | 119.6° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H6 | CAO | H7 | 109.4° | 109.5° |
| H10 | CAM | H11 | 109.4° | 109.4° |
| H12 | CAL | H13 | 109.5° | 109.5° |
| H14 | CAN | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAS | CAX | CAU | 153.1° | 89.7° |
| CAA | OAS | CAX | CAW | 27.1° | 90.0° |
| OAS | CAA | H1 | H2 | 120.0° | 120.0° |
| OAS | CAA | H1 | H3 | 120.0° | 120.0° |
| OAS | CAA | H2 | H3 | 119.9° | 120.1° |
| BR2 | CAT | CAI | CAJ | 179.9° | 180.0° |
| BR2 | CAT | CAI | CAU | 179.9° | 180.0° |
| BR2 | CAT | CAJ | CAW | 179.0° | 180.0° |
| BR2 | CAT | CAI | H4 | 0.1° | 0.1° |
| BR2 | CAT | CAJ | H5 | 1.0° | 0.1° |
| CAT | CAI | CAU | H4 | 180.0° | 180.0° |
| CAT | CAI | CAU | BR1 | 179.4° | 180.0° |
| CAT | CAI | CAU | CAX | 0.4° | 0.0° |
| CAI | CAT | CAJ | CAW | 0.9° | 0.0° |
| CAI | CAT | CAJ | H5 | 179.1° | 180.0° |
| CAI | CAU | BR1 | CAX | 179.0° | 180.0° |
| CAU | CAI | CAT | CAJ | 0.0° | 0.0° |
| CAI | CAU | CAX | CAW | 0.2° | 0.0° |
| CAI | CAU | CAX | OAS | 179.6° | 179.7° |
| BR1 | CAU | CAX | CAW | 178.8° | 180.0° |
| BR1 | CAU | CAX | OAS | 1.4° | 0.3° |
| BR1 | CAU | CAI | H4 | 0.6° | 0.0° |
| CAT | CAJ | CAW | H5 | 180.0° | 179.9° |
| CAT | CAJ | CAW | CAX | 1.4° | 0.0° |
| CAT | CAJ | CAW | CAO | 179.3° | 179.7° |
| CAJ | CAT | CAI | H4 | 179.9° | 180.0° |
| CAU | CAX | CAW | CAJ | 1.0° | 0.0° |
| CAU | CAX | CAW | OAS | 179.8° | 179.7° |
| CAU | CAX | CAW | CAO | 178.8° | 179.7° |
| CAX | CAU | CAI | H4 | 179.6° | 180.0° |
| CAJ | CAW | CAX | CAO | 177.7° | 179.7° |
| CAJ | CAW | CAX | OAS | 178.7° | 179.7° |
| CAJ | CAW | CAO | NAP | 91.5° | 100.3° |
| CAJ | CAW | CAO | H6 | 149.3° | 19.7° |
| CAJ | CAW | CAO | H7 | 27.7° | 139.7° |
| CAX | CAW | CAO | NAP | 86.3° | 80.0° |
| CAX | CAW | CAJ | H5 | 178.5° | 180.0° |
| CAX | CAW | CAO | H6 | 32.9° | 160.0° |
| CAX | CAW | CAO | H7 | 154.5° | 40.0° |
| OAS | CAX | CAW | CAO | 1.0° | 0.0° |
| CAX | OAS | CAA | H1 | 180.0° | 60.0° |
| CAX | OAS | CAA | H2 | 60.0° | 59.9° |
| CAX | OAS | CAA | H3 | 60.0° | 180.0° |
| CAW | CAO | NAP | H6 | 119.2° | 120.0° |
| CAW | CAO | NAP | H7 | 119.2° | 120.0° |
| CAW | CAO | NAP | CAM | 141.1° | 180.0° |
| CAO | CAW | CAJ | H5 | 0.7° | 0.3° |
| CAW | CAO | H6 | H7 | 122.3° | 119.9° |
| CAW | CAO | NAP | H8 | 98.7° | 56.0° |
| CAO | NAP | CAM | H8 | 120.2° | 123.9° |
| CAO | NAP | CAM | CAL | 176.3° | 180.0° |
| NAP | CAO | H6 | H7 | 122.3° | 120.1° |
| CAO | NAP | CAM | H10 | 56.7° | 60.0° |
| CAO | NAP | CAM | H11 | 64.0° | 60.0° |
| NAP | CAM | CAL | H10 | 119.7° | 120.0° |
| NAP | CAM | CAL | H11 | 119.7° | 120.0° |
| NAP | CAM | CAL | CAN | 98.2° | 180.0° |
| CAM | NAP | CAO | H6 | 21.9° | 60.0° |
| CAM | NAP | CAO | H7 | 99.7° | 60.0° |
| NAP | CAM | H10 | H11 | 121.1° | 120.0° |
| NAP | CAM | CAL | H12 | 141.4° | 60.0° |
| NAP | CAM | CAL | H13 | 22.2° | 60.0° |
| CAM | CAL | CAN | H12 | 120.4° | 120.0° |
| CAM | CAL | CAN | H13 | 120.4° | 120.0° |
| CAM | CAL | CAN | NAQ | 126.6° | 180.0° |
| CAL | CAM | NAP | H8 | 63.5° | 56.1° |
| CAL | CAM | H10 | H11 | 121.1° | 120.0° |
| CAM | CAL | H12 | H13 | 118.8° | 120.0° |
| CAM | CAL | CAN | H14 | 6.6° | 60.0° |
| CAM | CAL | CAN | H15 | 113.3° | 60.0° |
| CAL | CAN | NAQ | H14 | 120.1° | 120.0° |
| CAL | CAN | NAQ | H15 | 120.1° | 120.0° |
| CAL | CAN | NAQ | CAV | 169.3° | 180.0° |
| CAN | CAL | CAM | H10 | 21.5° | 60.0° |
| CAN | CAL | CAM | H11 | 142.1° | 60.0° |
| CAN | CAL | H12 | H13 | 118.7° | 120.0° |
| CAL | CAN | H14 | H15 | 119.8° | 119.9° |
| CAL | CAN | NAQ | H16 | 47.4° | 0.0° |
| CAN | NAQ | CAV | H16 | 121.9° | 179.9° |
| CAN | NAQ | CAV | CAK | 23.7° | 180.0° |
| CAN | NAQ | CAV | NAR | 156.7° | 0.3° |
| NAQ | CAN | CAL | H12 | 113.0° | 60.0° |
| NAQ | CAN | CAL | H13 | 6.2° | 60.0° |
| NAQ | CAN | H14 | H15 | 119.8° | 120.0° |
| NAQ | CAV | CAK | NAR | 179.6° | 179.6° |
| NAQ | CAV | CAK | CAY | 179.8° | 180.0° |
| NAQ | CAV | NAR | CAZ | 180.0° | 179.7° |
| CAV | NAQ | CAN | H14 | 70.6° | 60.0° |
| CAV | NAQ | CAN | H15 | 49.2° | 60.0° |
| NAQ | CAV | CAK | H17 | 0.2° | 0.1° |
| NAQ | CAV | NAR | H9 | 0.1° | 0.1° |
| CAV | CAK | CAY | H17 | 180.0° | 179.9° |
| CAK | CAV | NAR | CAZ | 0.4° | 0.6° |
| CAV | CAK | CAY | OAB | 180.0° | 180.0° |
| CAV | CAK | CAY | CBA | 0.3° | 0.0° |
| CAK | CAV | NAQ | H16 | 98.2° | 0.1° |
| CAK | CAV | NAR | H9 | 179.6° | 179.7° |
| NAR | CAV | CAK | CAY | 0.5° | 0.3° |
| CAV | NAR | CAZ | H9 | 180.0° | 179.7° |
| CAV | NAR | CAZ | CBA | 0.0° | 0.6° |
| CAV | NAR | CAZ | CAG | 179.5° | 179.7° |
| NAR | CAV | NAQ | H16 | 81.4° | 179.7° |
| NAR | CAV | CAK | H17 | 179.4° | 179.7° |
| CAK | CAY | OAB | CBA | 179.7° | 180.0° |
| CAK | CAY | CBA | CAZ | 0.0° | 0.0° |
| CAK | CAY | CBA | CAH | 179.9° | 180.0° |
| NAR | CAZ | CBA | CAY | 0.2° | 0.2° |
| NAR | CAZ | CBA | CAG | 179.5° | 179.8° |
| NAR | CAZ | CBA | CAH | 179.9° | 179.7° |
| NAR | CAZ | CAG | CAE | 179.5° | 179.7° |
| NAR | CAZ | CAG | H22 | 0.5° | 0.2° |
| OAB | CAY | CBA | CAZ | 179.7° | 180.0° |
| OAB | CAY | CBA | CAH | 0.2° | 0.1° |
| OAB | CAY | CAK | H17 | 0.1° | 0.0° |
| CAY | CBA | CAZ | CAH | 179.9° | 179.9° |
| CAY | CBA | CAZ | CAG | 179.7° | 180.0° |
| CAY | CBA | CAH | CAF | 179.5° | 179.9° |
| CBA | CAY | CAK | H17 | 179.7° | 179.9° |
| CAY | CBA | CAH | H19 | 0.5° | 0.1° |
| CBA | CAZ | CAG | CAE | 0.0° | 0.1° |
| CAZ | CBA | CAH | CAF | 0.6° | 0.0° |
| CAZ | CBA | CAH | H19 | 179.4° | 180.0° |
| CBA | CAZ | CAG | H22 | 180.0° | 180.0° |
| CBA | CAZ | NAR | H9 | 179.9° | 179.8° |
| CAG | CAZ | CBA | CAH | 0.4° | 0.1° |
| CAZ | CAG | CAE | H22 | 180.0° | 179.9° |
| CAZ | CAG | CAE | CAF | 0.4° | 0.1° |
| CAZ | CAG | CAE | H21 | 179.6° | 180.0° |
| CAG | CAZ | NAR | H9 | 0.6° | 0.0° |
| CBA | CAH | CAF | H19 | 180.0° | 180.0° |
| CBA | CAH | CAF | CAE | 0.3° | 0.0° |
| CBA | CAH | CAF | H20 | 179.7° | 180.0° |
| CAG | CAE | CAF | CAH | 0.2° | 0.0° |
| CAG | CAE | CAF | H21 | 180.0° | 179.9° |
| CAG | CAE | CAF | H20 | 179.8° | 179.9° |
| CAH | CAF | CAE | H20 | 180.0° | 179.9° |
| CAH | CAF | CAE | H21 | 179.8° | 179.9° |
| CAE | CAF | CAH | H19 | 179.7° | 180.0° |
| CAF | CAE | CAG | H22 | 179.7° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAO | NAP | H8 | 142.1° | 176.0° |
| H7 | CAO | NAP | H8 | 20.5° | 64.0° |
| H8 | NAP | CAM | H10 | 176.9° | 176.1° |
| H8 | NAP | CAM | H11 | 56.2° | 63.9° |
| H10 | CAM | CAL | H12 | 98.9° | 180.0° |
| H10 | CAM | CAL | H13 | 141.9° | 60.0° |
| H11 | CAM | CAL | H12 | 21.7° | 60.0° |
| H11 | CAM | CAL | H13 | 97.4° | NaN° |
| H12 | CAL | CAN | H14 | 127.0° | 180.0° |
| H12 | CAL | CAN | H15 | 7.1° | 60.0° |
| H13 | CAL | CAN | H14 | 113.9° | 60.1° |
| H13 | CAL | CAN | H15 | 126.3° | 180.0° |
| H14 | CAN | NAQ | H16 | 167.5° | 120.0° |
| H15 | CAN | NAQ | H16 | 72.7° | 120.0° |
| H19 | CAH | CAF | H20 | 0.3° | 0.0° |
| H20 | CAF | CAE | H21 | 0.2° | 0.0° |
| H21 | CAE | CAG | H22 | 0.3° | 0.1° |
