8IW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBE | CAX | sing | 1.36Å | 1.42Å | |
| CBC | CAW | sing | 1.47Å | 1.55Å | |
| CAX | CAW | doub | 1.41Å | 1.43Å | Aromatic |
| CAX | CAY | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAU | doub | 1.39Å | 1.38Å | Aromatic |
| CAZ | CAU | sing | 1.40Å | 1.45Å | Aromatic |
| CAZ | OBA | sing | 1.36Å | 1.44Å | |
| CAU | CAT | sing | 1.48Å | 1.51Å | |
| OBA | CBB | sing | 1.43Å | 1.44Å | |
| CAT | CAS | doub | 1.35Å | 1.42Å | Aromatic |
| CAT | CAP | sing | 1.47Å | 1.48Å | Aromatic |
| CAS | NAR | sing | 1.37Å | 1.30Å | Aromatic |
| CAQ | CAP | doub | 1.39Å | 1.48Å | Aromatic |
| CAQ | CAL | sing | 1.39Å | 1.44Å | Aromatic |
| CAP | CAO | sing | 1.41Å | 1.36Å | Aromatic |
| OAK | CAG | doub | 1.21Å | 1.27Å | |
| CAD | NAC | doub | 1.32Å | 1.32Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| NAC | CAB | sing | 1.32Å | 1.31Å | Aromatic |
| NAR | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAE | sing | 1.48Å | 1.54Å | |
| CAL | CAM | doub | 1.40Å | 1.38Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAB | CAA | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | NAN | doub | 1.33Å | 1.37Å | Aromatic |
| CAF | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAG | sing | 1.48Å | 1.56Å | |
| CAG | NAH | sing | 1.35Å | 1.43Å | |
| CAM | NAN | sing | 1.31Å | 1.36Å | Aromatic |
| NAH | CAJ | sing | 1.47Å | 1.45Å | |
| NAH | CAI | sing | 1.47Å | 1.41Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAS | H12 | sing | 1.08Å | 1.08Å | |
| CAV | H13 | sing | 1.08Å | 1.08Å | |
| CAY | H14 | sing | 1.08Å | 1.08Å | |
| NAR | H15 | sing | 0.97Å | 1.00Å | |
| CBB | H16 | sing | 1.09Å | 1.10Å | |
| CBB | H17 | sing | 1.09Å | 1.10Å | |
| CBB | H18 | sing | 1.09Å | 1.10Å | |
| CBC | H21 | sing | 1.08Å | 1.08Å | |
| OBE | H22 | sing | 0.97Å | 0.95Å | |
| CBC | O1 | doub | 1.21Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBE | CAX | CAW | 119.8° | 120.0° |
| OBE | CAX | CAY | 120.7° | 120.0° |
| CAX | OBE | H22 | 109.5° | 114.0° |
| CBC | CAW | CAX | 120.3° | 120.1° |
| CBC | CAW | CAV | 119.5° | 120.2° |
| CAW | CBC | H21 | 118.6° | 120.1° |
| CAW | CBC | O1 | 122.8° | 120.0° |
| CAW | CAX | CAY | 119.5° | 120.0° |
| CAX | CAW | CAV | 120.1° | 119.8° |
| CAX | CAY | CAZ | 119.9° | 120.2° |
| CAX | CAY | H14 | 120.0° | 119.9° |
| CAW | CAV | CAU | 120.9° | 119.8° |
| CAW | CAV | H13 | 119.6° | 120.1° |
| CAY | CAZ | CAU | 120.4° | 120.2° |
| CAY | CAZ | OBA | 119.3° | 119.9° |
| CAZ | CAY | H14 | 120.1° | 119.9° |
| CAV | CAU | CAZ | 119.1° | 120.0° |
| CAV | CAU | CAT | 117.6° | 120.0° |
| CAU | CAV | H13 | 119.5° | 120.1° |
| CAU | CAZ | OBA | 120.3° | 119.9° |
| CAZ | CAU | CAT | 123.3° | 120.0° |
| CAZ | OBA | CBB | 114.6° | 117.0° |
| CAU | CAT | CAS | 124.8° | 126.7° |
| CAU | CAT | CAP | 129.9° | 126.7° |
| OBA | CBB | H16 | 109.5° | 109.5° |
| OBA | CBB | H17 | 109.5° | 109.4° |
| OBA | CBB | H18 | 109.5° | 109.5° |
| CAS | CAT | CAP | 105.3° | 106.6° |
| CAT | CAS | NAR | 109.5° | 109.8° |
| CAT | CAS | H12 | 125.3° | 125.1° |
| CAT | CAP | CAQ | 134.4° | 134.1° |
| CAT | CAP | CAO | 105.8° | 106.2° |
| CAS | NAR | CAO | 110.3° | 110.3° |
| NAR | CAS | H12 | 125.2° | 125.1° |
| CAS | NAR | H15 | 124.8° | 124.9° |
| CAP | CAQ | CAL | 116.0° | 117.9° |
| CAQ | CAP | CAO | 119.8° | 119.7° |
| CAP | CAQ | H11 | 122.0° | 121.0° |
| CAQ | CAL | CAE | 120.7° | 120.4° |
| CAQ | CAL | CAM | 120.6° | 119.1° |
| CAL | CAQ | H11 | 122.0° | 121.0° |
| CAP | CAO | NAR | 109.1° | 107.2° |
| CAP | CAO | NAN | 121.1° | 120.0° |
| OAK | CAG | CAA | 117.5° | 120.0° |
| OAK | CAG | NAH | 119.6° | 120.0° |
| NAC | CAD | CAE | 120.9° | 120.9° |
| CAD | NAC | CAB | 122.2° | 122.0° |
| NAC | CAD | H2 | 119.6° | 119.5° |
| CAD | CAE | CAL | 122.3° | 120.5° |
| CAD | CAE | CAF | 118.9° | 119.1° |
| CAE | CAD | H2 | 119.5° | 119.6° |
| NAC | CAB | CAA | 120.4° | 120.8° |
| NAC | CAB | H1 | 119.8° | 119.6° |
| NAR | CAO | NAN | 129.8° | 132.8° |
| CAO | NAR | H15 | 124.8° | 124.8° |
| CAE | CAL | CAM | 118.7° | 120.5° |
| CAL | CAE | CAF | 118.8° | 120.5° |
| CAL | CAM | NAN | 120.7° | 121.4° |
| CAL | CAM | H10 | 119.7° | 119.3° |
| CAE | CAF | CAA | 117.8° | 118.2° |
| CAE | CAF | H3 | 121.1° | 120.9° |
| CAB | CAA | CAF | 119.7° | 119.0° |
| CAB | CAA | CAG | 121.1° | 120.5° |
| CAA | CAB | H1 | 119.8° | 119.6° |
| CAO | NAN | CAM | 121.7° | 121.9° |
| CAF | CAA | CAG | 119.1° | 120.5° |
| CAA | CAF | H3 | 121.1° | 120.9° |
| CAA | CAG | NAH | 122.9° | 120.0° |
| CAG | NAH | CAJ | 120.1° | 120.0° |
| CAG | NAH | CAI | 121.1° | 120.0° |
| NAN | CAM | H10 | 119.6° | 119.4° |
| CAJ | NAH | CAI | 118.8° | 120.0° |
| NAH | CAJ | H7 | 109.5° | 109.5° |
| NAH | CAJ | H8 | 109.4° | 109.5° |
| NAH | CAJ | H9 | 109.5° | 109.5° |
| NAH | CAI | H4 | 109.5° | 109.5° |
| NAH | CAI | H5 | 109.5° | 109.5° |
| NAH | CAI | H6 | 109.5° | 109.4° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H4 | CAI | H6 | 109.5° | 109.5° |
| H5 | CAI | H6 | 109.5° | 109.5° |
| H7 | CAJ | H8 | 109.5° | 109.5° |
| H7 | CAJ | H9 | 109.5° | 109.5° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
| H16 | CBB | H17 | 109.5° | 109.5° |
| H16 | CBB | H18 | 109.4° | 109.5° |
| H17 | CBB | H18 | 109.5° | 109.5° |
| H21 | CBC | O1 | 118.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBE | CAX | CAW | CBC | 0.2° | 0.0° |
| OBE | CAX | CAW | CAY | 179.9° | 179.9° |
| OBE | CAX | CAW | CAV | 179.4° | 180.0° |
| OBE | CAX | CAY | CAZ | 179.3° | 179.8° |
| OBE | CAX | CAY | H14 | 0.6° | 0.0° |
| CBC | CAW | CAX | CAV | 179.3° | 180.0° |
| CBC | CAW | CAX | CAY | 180.0° | 180.0° |
| CBC | CAW | CAV | CAU | 179.4° | 180.0° |
| CBC | CAW | CAV | H13 | 0.6° | 0.0° |
| CAW | CBC | H21 | O1 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAZ | 0.5° | 0.3° |
| CAX | CAW | CAV | CAU | 1.3° | 0.0° |
| CAX | CAW | CAV | H13 | 178.7° | 180.0° |
| CAW | CAX | CAY | H14 | 179.5° | 179.9° |
| CAX | CAW | CBC | H21 | 163.9° | 0.0° |
| CAW | CAX | OBE | H22 | 6.3° | 90.0° |
| CAX | CAW | CBC | O1 | 16.1° | 180.0° |
| CAY | CAX | CAW | CAV | 0.7° | 0.0° |
| CAX | CAY | CAZ | H14 | 180.0° | 179.8° |
| CAX | CAY | CAZ | CAU | 1.2° | 0.5° |
| CAX | CAY | CAZ | OBA | 179.7° | 179.9° |
| CAY | CAX | OBE | H22 | 173.6° | 90.0° |
| CAW | CAV | CAU | H13 | 180.0° | 180.0° |
| CAW | CAV | CAU | CAZ | 0.6° | 0.3° |
| CAW | CAV | CAU | CAT | 179.0° | 180.0° |
| CAV | CAW | CBC | H21 | 15.4° | 180.0° |
| CAV | CAW | CBC | O1 | 164.6° | 0.0° |
| CAY | CAZ | CAU | CAV | 0.6° | 0.5° |
| CAY | CAZ | CAU | OBA | 179.1° | 179.6° |
| CAY | CAZ | CAU | CAT | 179.8° | 179.8° |
| CAY | CAZ | OBA | CBB | 27.4° | 0.1° |
| CAV | CAU | CAZ | CAT | 179.6° | 179.7° |
| CAV | CAU | CAZ | OBA | 179.7° | 179.9° |
| CAV | CAU | CAT | CAS | 41.2° | 65.0° |
| CAV | CAU | CAT | CAP | 137.7° | 115.2° |
| CAU | CAZ | OBA | CBB | 153.5° | 179.5° |
| CAZ | CAU | CAT | CAS | 138.4° | 115.3° |
| CAZ | CAU | CAT | CAP | 42.7° | 64.5° |
| CAZ | CAU | CAV | H13 | 179.4° | 179.8° |
| CAU | CAZ | CAY | H14 | 178.8° | 179.7° |
| OBA | CAZ | CAU | CAT | 0.7° | 0.2° |
| OBA | CAZ | CAY | H14 | 0.3° | 0.1° |
| CAZ | OBA | CBB | H16 | 180.0° | 59.9° |
| CAZ | OBA | CBB | H17 | 60.0° | 60.0° |
| CAZ | OBA | CBB | H18 | 60.0° | 180.0° |
| CAU | CAT | CAS | CAP | 179.2° | 179.9° |
| CAU | CAT | CAS | NAR | 179.4° | 179.9° |
| CAU | CAT | CAP | CAQ | 0.8° | 0.2° |
| CAU | CAT | CAP | CAO | 179.3° | 179.8° |
| CAU | CAT | CAS | H12 | 0.6° | 0.3° |
| CAT | CAU | CAV | H13 | 1.0° | 0.1° |
| OBA | CBB | H16 | H17 | 120.0° | 119.9° |
| OBA | CBB | H16 | H18 | 120.0° | 120.1° |
| OBA | CBB | H17 | H18 | 120.0° | 120.0° |
| CAT | CAS | NAR | H12 | 180.0° | 179.6° |
| CAS | CAT | CAP | CAQ | 180.0° | 179.6° |
| CAS | CAT | CAP | CAO | 0.2° | 0.0° |
| CAT | CAS | NAR | CAO | 0.1° | 0.3° |
| CAT | CAS | NAR | H15 | 179.9° | 180.0° |
| CAP | CAT | CAS | NAR | 0.2° | 0.2° |
| CAT | CAP | CAQ | CAO | 179.8° | 179.6° |
| CAT | CAP | CAQ | CAL | 179.7° | 179.6° |
| CAT | CAP | CAO | NAR | 0.2° | 0.2° |
| CAT | CAP | CAO | NAN | 179.6° | 179.9° |
| CAT | CAP | CAQ | H11 | 0.3° | 0.5° |
| CAP | CAT | CAS | H12 | 179.8° | 179.8° |
| CAS | NAR | CAO | CAP | 0.1° | 0.3° |
| CAS | NAR | CAO | H15 | 180.0° | 179.7° |
| CAS | NAR | CAO | NAN | 179.7° | 179.8° |
| CAP | CAQ | CAL | H11 | 180.0° | 179.9° |
| CAQ | CAP | CAO | NAR | 180.0° | 179.9° |
| CAP | CAQ | CAL | CAE | 179.9° | 180.0° |
| CAP | CAQ | CAL | CAM | 0.1° | 0.2° |
| CAQ | CAP | CAO | NAN | 0.3° | 0.2° |
| CAL | CAQ | CAP | CAO | 0.1° | 0.0° |
| CAQ | CAL | CAE | CAD | 45.4° | 0.3° |
| CAQ | CAL | CAE | CAM | 180.0° | 179.7° |
| CAQ | CAL | CAE | CAF | 135.4° | 179.5° |
| CAQ | CAL | CAM | NAN | 0.2° | 0.3° |
| CAQ | CAL | CAM | H10 | 179.8° | 179.8° |
| CAP | CAO | NAR | NAN | 179.7° | 179.8° |
| CAP | CAO | NAN | CAM | 0.4° | 0.2° |
| CAO | CAP | CAQ | H11 | 179.9° | 180.0° |
| CAP | CAO | NAR | H15 | 180.0° | 180.0° |
| OAK | CAG | CAA | CAB | 72.2° | 38.0° |
| OAK | CAG | CAA | CAF | 106.1° | 141.6° |
| OAK | CAG | CAA | NAH | 179.4° | 179.9° |
| OAK | CAG | NAH | CAJ | 0.3° | 4.8° |
| OAK | CAG | NAH | CAI | 180.0° | 175.2° |
| NAC | CAD | CAE | H2 | 180.0° | 179.8° |
| NAC | CAD | CAE | CAL | 179.3° | 180.0° |
| NAC | CAD | CAE | CAF | 0.2° | 0.2° |
| CAD | NAC | CAB | CAA | 0.3° | 0.0° |
| CAD | NAC | CAB | H1 | 179.7° | 180.0° |
| CAE | CAD | NAC | CAB | 0.1° | 0.3° |
| CAD | CAE | CAL | CAF | 179.2° | 179.8° |
| CAD | CAE | CAL | CAM | 134.6° | 180.0° |
| CAD | CAE | CAF | CAA | 0.3° | 0.1° |
| CAD | CAE | CAF | H3 | 179.7° | 180.0° |
| NAC | CAB | CAA | H1 | 180.0° | 179.9° |
| NAC | CAB | CAA | CAF | 0.8° | 0.3° |
| NAC | CAB | CAA | CAG | 179.1° | 180.0° |
| CAB | NAC | CAD | H2 | 179.9° | 180.0° |
| NAR | CAO | NAN | CAM | 179.9° | 180.0° |
| CAO | NAR | CAS | H12 | 179.9° | 180.0° |
| CAL | CAE | CAF | CAA | 178.9° | 179.7° |
| CAE | CAL | CAM | NAN | 179.8° | 180.0° |
| CAL | CAE | CAD | H2 | 0.7° | 0.2° |
| CAL | CAE | CAF | H3 | 1.1° | 0.3° |
| CAE | CAL | CAM | H10 | 0.2° | 0.0° |
| CAE | CAL | CAQ | H11 | 0.0° | 0.0° |
| CAM | CAL | CAE | CAF | 44.6° | 0.3° |
| CAL | CAM | NAN | CAO | 0.4° | 0.1° |
| CAL | CAM | NAN | H10 | 180.0° | 179.9° |
| CAM | CAL | CAQ | H11 | 180.0° | 179.7° |
| CAE | CAF | CAA | CAB | 0.8° | 0.3° |
| CAE | CAF | CAA | H3 | 180.0° | 179.9° |
| CAE | CAF | CAA | CAG | 179.1° | 180.0° |
| CAF | CAE | CAD | H2 | 179.8° | 180.0° |
| CAB | CAA | CAF | CAG | 178.4° | 179.7° |
| CAB | CAA | CAG | NAH | 108.4° | 141.9° |
| CAB | CAA | CAF | H3 | 179.2° | 179.7° |
| CAO | NAN | CAM | H10 | 179.6° | 180.0° |
| NAN | CAO | NAR | H15 | 0.3° | 0.1° |
| CAF | CAA | CAG | NAH | 73.3° | 38.4° |
| CAF | CAA | CAB | H1 | 179.2° | 179.6° |
| CAA | CAG | NAH | CAJ | 179.7° | 175.2° |
| CAA | CAG | NAH | CAI | 0.6° | 4.8° |
| CAG | CAA | CAB | H1 | 0.9° | 0.0° |
| CAG | CAA | CAF | H3 | 0.9° | 0.1° |
| CAG | NAH | CAJ | CAI | 179.7° | 180.0° |
| CAG | NAH | CAI | H4 | 180.0° | 84.8° |
| CAG | NAH | CAI | H5 | 60.0° | 155.1° |
| CAG | NAH | CAI | H6 | 60.0° | 35.1° |
| CAG | NAH | CAJ | H7 | 180.0° | 0.0° |
| CAG | NAH | CAJ | H8 | 60.0° | 120.0° |
| CAG | NAH | CAJ | H9 | 60.0° | 120.0° |
| CAJ | NAH | CAI | H4 | 0.3° | 95.1° |
| CAJ | NAH | CAI | H5 | 120.3° | 24.9° |
| CAJ | NAH | CAI | H6 | 119.7° | 144.9° |
| NAH | CAJ | H7 | H8 | 120.0° | 120.0° |
| NAH | CAJ | H7 | H9 | 120.0° | 120.0° |
| NAH | CAJ | H8 | H9 | 120.0° | 120.0° |
| NAH | CAI | H4 | H5 | 120.0° | 120.0° |
| NAH | CAI | H4 | H6 | 120.0° | 119.9° |
| NAH | CAI | H5 | H6 | 120.0° | 120.0° |
| CAI | NAH | CAJ | H7 | 0.3° | 180.0° |
| CAI | NAH | CAJ | H8 | 119.7° | 60.0° |
| CAI | NAH | CAJ | H9 | 120.3° | 60.0° |
| H4 | CAI | H5 | H6 | 120.0° | 120.0° |
| H7 | CAJ | H8 | H9 | 120.0° | 120.0° |
| H12 | CAS | NAR | H15 | 0.1° | 0.3° |
| H16 | CBB | H17 | H18 | 120.0° | 120.0° |
