W83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAQ | sing | 1.43Å | 1.45Å | |
| OAQ | CAN | sing | 1.43Å | 1.44Å | |
| CAN | OAR | sing | 1.43Å | 1.43Å | |
| OAR | CAU | sing | 1.36Å | 1.37Å | |
| CAU | CAK | doub | 1.37Å | 1.41Å | Aromatic |
| CAU | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CBA | sing | 1.41Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.36Å | 1.39Å | Aromatic |
| CBA | CAJ | doub | 1.41Å | 1.40Å | Aromatic |
| CBA | CAZ | sing | 1.42Å | 1.40Å | Aromatic |
| CAJ | CAT | sing | 1.36Å | 1.41Å | Aromatic |
| CAI | CAZ | sing | 1.41Å | 1.40Å | Aromatic |
| CAZ | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAT | CAL | sing | 1.51Å | 1.42Å | |
| CAT | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.53Å | 1.54Å | |
| CAH | CAF | sing | 1.36Å | 1.39Å | Aromatic |
| CAM | CAW | sing | 1.51Å | 1.37Å | |
| OAD | CAY | doub | 1.22Å | 1.24Å | |
| CAW | CAY | sing | 1.47Å | 1.39Å | |
| CAW | CAV | doub | 1.36Å | 1.38Å | |
| CAY | NAP | sing | 1.35Å | 1.39Å | |
| OAE | CAS | doub | 1.21Å | 1.27Å | |
| CAS | OAB | sing | 1.35Å | 1.27Å | |
| CAS | CAV | sing | 1.48Å | 1.40Å | |
| CAV | NAO | sing | 1.38Å | 1.38Å | |
| NAP | CAX | sing | 1.34Å | 1.37Å | |
| NAO | CAX | sing | 1.34Å | 1.39Å | |
| CAX | OAC | doub | 1.22Å | 1.24Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| NAO | H2 | sing | 0.97Å | 1.00Å | |
| NAP | H3 | sing | 0.97Å | 1.00Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAG | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAQ | CAN | 111.5° | 114.0° |
| OAQ | CAA | H16 | 109.5° | 109.5° |
| OAQ | CAA | H17 | 109.5° | 109.5° |
| OAQ | CAA | H18 | 109.4° | 109.5° |
| OAQ | CAN | OAR | 107.3° | 109.5° |
| OAQ | CAN | H14 | 110.0° | 109.5° |
| OAQ | CAN | H15 | 110.0° | 109.5° |
| CAN | OAR | CAU | 108.3° | 117.0° |
| OAR | CAN | H14 | 110.0° | 109.5° |
| OAR | CAN | H15 | 110.0° | 109.5° |
| OAR | CAU | CAK | 120.2° | 119.6° |
| OAR | CAU | CAG | 119.5° | 119.5° |
| CAK | CAU | CAG | 120.3° | 120.9° |
| CAU | CAK | CBA | 120.2° | 119.6° |
| CAU | CAK | H9 | 119.9° | 120.2° |
| CAU | CAG | CAI | 119.4° | 120.9° |
| CAU | CAG | H13 | 120.3° | 119.6° |
| CAK | CBA | CAJ | 119.8° | 121.2° |
| CAK | CBA | CAZ | 119.1° | 119.4° |
| CBA | CAK | H9 | 119.9° | 120.2° |
| CAG | CAI | CAZ | 120.3° | 119.7° |
| CAG | CAI | H12 | 119.8° | 120.2° |
| CAI | CAG | H13 | 120.3° | 119.5° |
| CAJ | CBA | CAZ | 121.0° | 119.4° |
| CBA | CAJ | CAT | 119.7° | 119.7° |
| CBA | CAJ | H8 | 120.1° | 120.2° |
| CBA | CAZ | CAI | 120.7° | 119.4° |
| CBA | CAZ | CAH | 119.2° | 119.3° |
| CAJ | CAT | CAL | 121.3° | 119.5° |
| CAJ | CAT | CAF | 118.8° | 121.0° |
| CAT | CAJ | H8 | 120.2° | 120.2° |
| CAI | CAZ | CAH | 120.1° | 121.2° |
| CAZ | CAI | H12 | 119.9° | 120.1° |
| CAZ | CAH | CAF | 120.0° | 119.7° |
| CAZ | CAH | H11 | 120.0° | 120.2° |
| CAL | CAT | CAF | 119.9° | 119.5° |
| CAT | CAL | CAM | 105.5° | 109.5° |
| CAT | CAL | H6 | 110.4° | 109.4° |
| CAT | CAL | H7 | 110.5° | 109.5° |
| CAT | CAF | CAH | 121.2° | 121.0° |
| CAT | CAF | H10 | 119.4° | 119.5° |
| CAL | CAM | CAW | 108.6° | 109.5° |
| CAL | CAM | H4 | 109.7° | 109.5° |
| CAL | CAM | H5 | 109.7° | 109.5° |
| CAM | CAL | H6 | 110.4° | 109.5° |
| CAM | CAL | H7 | 110.4° | 109.5° |
| CAH | CAF | H10 | 119.4° | 119.5° |
| CAF | CAH | H11 | 120.0° | 120.1° |
| CAM | CAW | CAY | 124.5° | 120.8° |
| CAM | CAW | CAV | 116.9° | 120.8° |
| CAW | CAM | H4 | 109.7° | 109.4° |
| CAW | CAM | H5 | 109.7° | 109.5° |
| OAD | CAY | CAW | 122.3° | 120.6° |
| OAD | CAY | NAP | 117.2° | 120.6° |
| CAY | CAW | CAV | 118.6° | 118.4° |
| CAW | CAY | NAP | 120.5° | 118.8° |
| CAW | CAV | CAS | 122.0° | 120.3° |
| CAW | CAV | NAO | 119.8° | 119.4° |
| CAY | NAP | CAX | 121.2° | 120.4° |
| CAY | NAP | H3 | 119.4° | 119.8° |
| OAE | CAS | OAB | 121.4° | 120.0° |
| OAE | CAS | CAV | 116.6° | 120.0° |
| OAB | CAS | CAV | 121.9° | 120.0° |
| CAS | OAB | H1 | 109.5° | 117.0° |
| CAS | CAV | NAO | 118.1° | 120.3° |
| CAV | NAO | CAX | 122.6° | 121.2° |
| CAV | NAO | H2 | 118.7° | 119.4° |
| NAP | CAX | NAO | 117.3° | 121.8° |
| NAP | CAX | OAC | 121.7° | 119.2° |
| CAX | NAP | H3 | 119.4° | 119.7° |
| NAO | CAX | OAC | 121.0° | 119.1° |
| CAX | NAO | H2 | 118.7° | 119.5° |
| H4 | CAM | H5 | 109.5° | 109.5° |
| H6 | CAL | H7 | 109.5° | 109.4° |
| H14 | CAN | H15 | 109.5° | 109.4° |
| H16 | CAA | H17 | 109.4° | 109.4° |
| H16 | CAA | H18 | 109.5° | 109.4° |
| H17 | CAA | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAQ | CAN | OAR | 173.1° | 75.0° |
| CAA | OAQ | CAN | H14 | 53.4° | 45.0° |
| CAA | OAQ | CAN | H15 | 67.2° | 165.0° |
| OAQ | CAA | H16 | H17 | 120.0° | 120.0° |
| OAQ | CAA | H16 | H18 | 120.0° | 120.0° |
| OAQ | CAA | H17 | H18 | 120.0° | 120.0° |
| OAQ | CAN | OAR | H14 | 119.7° | 120.0° |
| OAQ | CAN | OAR | H15 | 119.7° | 120.1° |
| OAQ | CAN | OAR | CAU | 146.9° | 75.0° |
| OAQ | CAN | H14 | H15 | 121.0° | 120.0° |
| CAN | OAQ | CAA | H16 | 180.0° | 180.0° |
| CAN | OAQ | CAA | H17 | 60.0° | 60.0° |
| CAN | OAQ | CAA | H18 | 60.0° | 60.0° |
| CAN | OAR | CAU | CAK | 41.0° | 180.0° |
| CAN | OAR | CAU | CAG | 138.0° | 0.0° |
| OAR | CAN | H14 | H15 | 121.0° | 120.0° |
| OAR | CAU | CAK | CAG | 179.0° | 180.0° |
| OAR | CAU | CAK | CBA | 179.3° | 180.0° |
| OAR | CAU | CAG | CAI | 179.0° | 180.0° |
| OAR | CAU | CAK | H9 | 0.8° | 0.1° |
| OAR | CAU | CAG | H13 | 1.0° | 0.0° |
| CAU | OAR | CAN | H14 | 27.3° | 165.0° |
| CAU | OAR | CAN | H15 | 93.4° | 45.0° |
| CAU | CAK | CBA | H9 | 180.0° | 179.9° |
| CAK | CAU | CAG | CAI | 0.0° | 0.0° |
| CAU | CAK | CBA | CAJ | 179.1° | 179.9° |
| CAU | CAK | CBA | CAZ | 0.2° | 0.0° |
| CAK | CAU | CAG | H13 | 180.0° | 179.9° |
| CAG | CAU | CAK | CBA | 0.3° | 0.0° |
| CAU | CAG | CAI | H13 | 180.0° | 180.0° |
| CAU | CAG | CAI | CAZ | 0.3° | 0.0° |
| CAG | CAU | CAK | H9 | 179.7° | 180.0° |
| CAU | CAG | CAI | H12 | 179.7° | 180.0° |
| CAK | CBA | CAJ | CAZ | 179.3° | 179.9° |
| CAK | CBA | CAJ | CAT | 179.9° | 180.0° |
| CAK | CBA | CAZ | CAI | 0.2° | 0.0° |
| CAK | CBA | CAZ | CAH | 179.2° | 179.8° |
| CAK | CBA | CAJ | H8 | 0.1° | 0.1° |
| CAG | CAI | CAZ | CBA | 0.5° | 0.0° |
| CAG | CAI | CAZ | H12 | 180.0° | 180.0° |
| CAG | CAI | CAZ | CAH | 178.9° | 179.8° |
| CBA | CAJ | CAT | H8 | 180.0° | 180.0° |
| CAJ | CBA | CAZ | CAI | 179.5° | 179.9° |
| CAJ | CBA | CAZ | CAH | 0.1° | 0.3° |
| CBA | CAJ | CAT | CAL | 179.4° | 179.9° |
| CBA | CAJ | CAT | CAF | 0.9° | 0.2° |
| CAJ | CBA | CAK | H9 | 0.9° | 0.0° |
| CAZ | CBA | CAJ | CAT | 0.8° | 0.1° |
| CBA | CAZ | CAI | CAH | 179.4° | 179.7° |
| CBA | CAZ | CAH | CAF | 0.9° | 0.3° |
| CAZ | CBA | CAJ | H8 | 179.2° | 180.0° |
| CAZ | CBA | CAK | H9 | 179.8° | 179.9° |
| CBA | CAZ | CAH | H11 | 179.1° | 179.7° |
| CBA | CAZ | CAI | H12 | 179.5° | 180.0° |
| CAJ | CAT | CAL | CAF | 179.7° | 179.7° |
| CAJ | CAT | CAL | CAM | 98.8° | 89.7° |
| CAJ | CAT | CAF | CAH | 0.1° | 0.2° |
| CAJ | CAT | CAL | H6 | 141.8° | 150.2° |
| CAJ | CAT | CAL | H7 | 20.5° | 30.3° |
| CAJ | CAT | CAF | H10 | 179.9° | 179.7° |
| CAI | CAZ | CAH | CAF | 179.7° | 180.0° |
| CAI | CAZ | CAH | H11 | 0.3° | 0.1° |
| CAZ | CAI | CAG | H13 | 179.7° | 180.0° |
| CAZ | CAH | CAF | CAT | 0.8° | 0.0° |
| CAZ | CAH | CAF | H11 | 180.0° | 180.0° |
| CAZ | CAH | CAF | H10 | 179.2° | 180.0° |
| CAH | CAZ | CAI | H12 | 1.1° | 0.3° |
| CAT | CAL | CAM | H6 | 119.3° | 120.0° |
| CAT | CAL | CAM | H7 | 119.4° | 120.0° |
| CAL | CAT | CAF | CAH | 179.8° | 179.9° |
| CAT | CAL | CAM | CAW | 78.9° | 180.0° |
| CAT | CAL | CAM | H4 | 161.3° | 60.0° |
| CAT | CAL | CAM | H5 | 41.0° | 60.0° |
| CAT | CAL | H6 | H7 | 121.9° | 120.0° |
| CAL | CAT | CAJ | H8 | 0.6° | 0.0° |
| CAL | CAT | CAF | H10 | 0.2° | 0.0° |
| CAF | CAT | CAL | CAM | 80.9° | 90.0° |
| CAT | CAF | CAH | H10 | 180.0° | 179.9° |
| CAF | CAT | CAL | H6 | 38.5° | 30.0° |
| CAF | CAT | CAL | H7 | 159.8° | 150.0° |
| CAF | CAT | CAJ | H8 | 179.1° | 179.8° |
| CAT | CAF | CAH | H11 | 179.2° | 179.9° |
| CAL | CAM | CAW | H4 | 119.8° | 120.1° |
| CAL | CAM | CAW | H5 | 119.8° | 120.0° |
| CAL | CAM | CAW | CAY | 64.6° | 88.2° |
| CAL | CAM | CAW | CAV | 113.5° | 91.3° |
| CAL | CAM | H4 | H5 | 120.4° | 120.0° |
| CAM | CAL | H6 | H7 | 121.8° | 120.0° |
| CAM | CAW | CAY | OAD | 1.3° | 0.2° |
| CAM | CAW | CAY | CAV | 178.0° | 179.5° |
| CAM | CAW | CAY | NAP | 178.4° | 180.0° |
| CAM | CAW | CAV | CAS | 1.0° | 0.3° |
| CAM | CAW | CAV | NAO | 178.0° | 180.0° |
| CAW | CAM | H4 | H5 | 120.4° | 120.0° |
| CAW | CAM | CAL | H6 | 40.5° | 60.0° |
| CAW | CAM | CAL | H7 | 161.8° | 60.0° |
| OAD | CAY | CAW | NAP | 179.7° | 179.8° |
| OAD | CAY | CAW | CAV | 179.3° | 179.7° |
| OAD | CAY | NAP | CAX | 178.9° | 180.0° |
| OAD | CAY | NAP | H3 | 1.1° | 0.0° |
| CAY | CAW | CAV | CAS | 177.2° | 179.8° |
| CAY | CAW | CAV | NAO | 0.1° | 0.5° |
| CAW | CAY | NAP | CAX | 0.8° | 0.2° |
| CAW | CAY | NAP | H3 | 179.2° | 179.8° |
| CAY | CAW | CAM | H4 | 55.2° | 31.9° |
| CAY | CAW | CAM | H5 | 175.6° | 151.8° |
| CAV | CAW | CAY | NAP | 0.4° | 0.4° |
| CAW | CAV | CAS | OAE | 117.1° | 6.3° |
| CAW | CAV | CAS | OAB | 59.4° | 173.7° |
| CAW | CAV | CAS | NAO | 177.1° | 179.7° |
| CAW | CAV | NAO | CAX | 0.3° | 0.4° |
| CAW | CAV | NAO | H2 | 179.7° | 179.8° |
| CAV | CAW | CAM | H4 | 126.7° | 148.6° |
| CAV | CAW | CAM | H5 | 6.4° | 28.7° |
| CAY | NAP | CAX | H3 | 180.0° | 180.0° |
| CAY | NAP | CAX | NAO | 0.6° | 0.0° |
| CAY | NAP | CAX | OAC | 179.4° | 179.9° |
| OAE | CAS | OAB | CAV | 176.3° | 180.0° |
| OAE | CAS | CAV | NAO | 60.0° | 174.0° |
| OAE | CAS | OAB | H1 | 0.0° | 0.0° |
| OAB | CAS | CAV | NAO | 123.5° | 6.0° |
| CAS | CAV | NAO | CAX | 177.4° | 180.0° |
| CAV | CAS | OAB | H1 | 176.3° | 180.0° |
| CAS | CAV | NAO | H2 | 2.6° | 0.1° |
| CAV | NAO | CAX | NAP | 0.1° | 0.1° |
| CAV | NAO | CAX | H2 | 180.0° | 179.9° |
| CAV | NAO | CAX | OAC | 180.0° | 180.0° |
| NAP | CAX | NAO | OAC | 179.9° | 179.9° |
| NAP | CAX | NAO | H2 | 179.9° | 180.0° |
| NAO | CAX | NAP | H3 | 179.4° | 180.0° |
| OAC | CAX | NAO | H2 | 0.1° | 0.1° |
| OAC | CAX | NAP | H3 | 0.6° | 0.1° |
| H4 | CAM | CAL | H6 | 79.4° | NaN° |
| H4 | CAM | CAL | H7 | 41.9° | 60.0° |
| H5 | CAM | CAL | H6 | 160.3° | 60.0° |
| H5 | CAM | CAL | H7 | 78.4° | 180.0° |
| H10 | CAF | CAH | H11 | 0.8° | 0.0° |
| H12 | CAI | CAG | H13 | 0.3° | 0.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
