W86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAX | doub | 1.22Å | 1.24Å | |
| CAX | NAO | sing | 1.34Å | 1.36Å | |
| CAX | NAP | sing | 1.34Å | 1.39Å | |
| NAO | CAV | sing | 1.38Å | 1.43Å | |
| NAP | CAY | sing | 1.35Å | 1.43Å | |
| CAV | CAR | sing | 1.48Å | 1.46Å | |
| CAV | CAW | doub | 1.36Å | 1.36Å | |
| OAB | CAR | doub | 1.21Å | 1.23Å | |
| OAF | CAR | sing | 1.35Å | 1.32Å | |
| CAY | CAW | sing | 1.47Å | 1.43Å | |
| CAY | OAE | doub | 1.22Å | 1.26Å | |
| CAW | CAN | sing | 1.51Å | 1.47Å | |
| CAN | CAL | sing | 1.53Å | 1.54Å | |
| CAL | CAK | sing | 1.53Å | 1.51Å | |
| CAK | CAM | sing | 1.53Å | 1.56Å | |
| CAA | OAQ | sing | 1.45Å | 1.46Å | |
| CAJ | CAH | doub | 1.38Å | 1.43Å | Aromatic |
| CAJ | CAU | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAT | sing | 1.38Å | 1.37Å | Aromatic |
| OAQ | CAS | sing | 1.35Å | 1.42Å | |
| CAS | CAU | sing | 1.48Å | 1.44Å | |
| CAS | OAC | doub | 1.21Å | 1.25Å | |
| CAU | CAI | doub | 1.40Å | 1.42Å | Aromatic |
| CAT | CAM | sing | 1.51Å | 1.51Å | |
| CAT | CAG | doub | 1.38Å | 1.44Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.44Å | Aromatic |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| NAP | H2 | sing | 0.97Å | 1.00Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| NAO | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAX | NAO | 123.6° | 119.1° |
| OAD | CAX | NAP | 119.7° | 119.1° |
| NAO | CAX | NAP | 116.7° | 121.7° |
| CAX | NAO | CAV | 121.5° | 121.2° |
| CAX | NAO | H19 | 119.3° | 119.4° |
| CAX | NAP | CAY | 124.8° | 120.4° |
| CAX | NAP | H2 | 117.6° | 119.8° |
| NAO | CAV | CAR | 116.3° | 120.3° |
| NAO | CAV | CAW | 121.2° | 119.4° |
| CAV | NAO | H19 | 119.2° | 119.4° |
| NAP | CAY | CAW | 115.5° | 118.9° |
| NAP | CAY | OAE | 118.8° | 120.5° |
| CAY | NAP | H2 | 117.6° | 119.8° |
| CAR | CAV | CAW | 122.0° | 120.3° |
| CAV | CAR | OAB | 121.2° | 120.0° |
| CAV | CAR | OAF | 115.1° | 120.0° |
| CAV | CAW | CAY | 120.0° | 118.4° |
| CAV | CAW | CAN | 123.9° | 120.8° |
| OAB | CAR | OAF | 123.6° | 120.0° |
| CAR | OAF | H1 | 109.5° | 117.0° |
| CAW | CAY | OAE | 125.7° | 120.6° |
| CAY | CAW | CAN | 116.0° | 120.8° |
| CAW | CAN | CAL | 113.8° | 109.5° |
| CAW | CAN | H4 | 108.4° | 109.5° |
| CAW | CAN | H5 | 108.4° | 109.5° |
| CAN | CAL | CAK | 111.0° | 109.5° |
| CAL | CAN | H4 | 108.4° | 109.5° |
| CAL | CAN | H5 | 108.4° | 109.5° |
| CAN | CAL | H6 | 109.1° | 109.5° |
| CAN | CAL | H7 | 109.1° | 109.5° |
| CAL | CAK | CAM | 115.2° | 109.5° |
| CAK | CAL | H6 | 109.1° | 109.5° |
| CAK | CAL | H7 | 109.1° | 109.5° |
| CAL | CAK | H8 | 108.0° | 109.5° |
| CAL | CAK | H9 | 108.0° | 109.5° |
| CAK | CAM | CAT | 109.1° | 109.5° |
| CAM | CAK | H8 | 108.0° | 109.5° |
| CAM | CAK | H9 | 108.0° | 109.5° |
| CAK | CAM | H10 | 109.6° | 109.5° |
| CAK | CAM | H11 | 109.6° | 109.5° |
| CAA | OAQ | CAS | 131.1° | 117.0° |
| OAQ | CAA | H16 | 109.5° | 109.5° |
| OAQ | CAA | H17 | 109.5° | 109.5° |
| OAQ | CAA | H18 | 109.5° | 109.5° |
| CAH | CAJ | CAU | 120.2° | 119.9° |
| CAJ | CAH | CAT | 126.1° | 120.1° |
| CAJ | CAH | H12 | 116.9° | 119.9° |
| CAH | CAJ | H13 | 119.9° | 120.1° |
| CAJ | CAU | CAS | 122.1° | 120.2° |
| CAJ | CAU | CAI | 115.8° | 119.7° |
| CAU | CAJ | H13 | 119.9° | 120.0° |
| CAH | CAT | CAM | 124.6° | 119.9° |
| CAH | CAT | CAG | 114.3° | 120.3° |
| CAT | CAH | H12 | 117.0° | 119.9° |
| OAQ | CAS | CAU | 118.9° | 120.0° |
| OAQ | CAS | OAC | 117.7° | 120.0° |
| CAU | CAS | OAC | 123.4° | 120.0° |
| CAS | CAU | CAI | 122.1° | 120.1° |
| CAU | CAI | CAG | 122.9° | 119.8° |
| CAU | CAI | H15 | 118.6° | 120.1° |
| CAM | CAT | CAG | 121.1° | 119.8° |
| CAT | CAM | H10 | 109.6° | 109.5° |
| CAT | CAM | H11 | 109.6° | 109.5° |
| CAT | CAG | CAI | 120.6° | 120.2° |
| CAT | CAG | H14 | 119.7° | 120.0° |
| CAI | CAG | H14 | 119.7° | 119.9° |
| CAG | CAI | H15 | 118.5° | 120.1° |
| H4 | CAN | H5 | 109.4° | 109.5° |
| H6 | CAL | H7 | 109.5° | 109.4° |
| H8 | CAK | H9 | 109.5° | 109.5° |
| H10 | CAM | H11 | 109.5° | 109.5° |
| H16 | CAA | H17 | 109.4° | 109.5° |
| H16 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAX | NAO | NAP | 178.3° | 180.0° |
| OAD | CAX | NAO | CAV | 179.4° | 180.0° |
| OAD | CAX | NAP | CAY | 176.1° | 179.9° |
| OAD | CAX | NAP | H2 | 3.9° | 0.0° |
| OAD | CAX | NAO | H19 | 0.6° | 0.0° |
| CAX | NAO | CAV | H19 | 180.0° | 180.0° |
| NAO | CAX | NAP | CAY | 2.3° | 0.0° |
| CAX | NAO | CAV | CAR | 177.4° | 180.0° |
| CAX | NAO | CAV | CAW | 5.2° | 0.2° |
| NAO | CAX | NAP | H2 | 177.8° | 180.0° |
| NAP | CAX | NAO | CAV | 2.3° | 0.0° |
| CAX | NAP | CAY | H2 | 180.0° | 180.0° |
| CAX | NAP | CAY | CAW | 3.9° | 0.2° |
| CAX | NAP | CAY | OAE | 174.9° | 179.9° |
| NAP | CAX | NAO | H19 | 177.7° | 180.0° |
| NAO | CAV | CAR | CAW | 172.2° | 179.7° |
| NAO | CAV | CAR | OAB | 131.6° | 174.0° |
| NAO | CAV | CAR | OAF | 44.8° | 6.2° |
| NAO | CAV | CAW | CAY | 3.3° | 0.4° |
| NAO | CAV | CAW | CAN | 179.5° | 179.7° |
| NAP | CAY | CAW | CAV | 1.0° | 0.5° |
| NAP | CAY | CAW | OAE | 178.7° | 179.7° |
| NAP | CAY | CAW | CAN | 176.5° | 179.7° |
| CAV | CAR | OAB | OAF | 176.1° | 179.8° |
| CAR | CAV | CAW | CAY | 175.1° | 179.8° |
| CAR | CAV | CAW | CAN | 7.7° | 0.0° |
| CAV | CAR | OAF | H1 | 176.3° | 179.7° |
| CAR | CAV | NAO | H19 | 2.6° | 0.1° |
| CAW | CAV | CAR | OAB | 56.3° | 6.3° |
| CAW | CAV | CAR | OAF | 127.3° | 173.5° |
| CAV | CAW | CAY | CAN | 177.4° | 179.9° |
| CAV | CAW | CAY | OAE | 177.7° | 179.8° |
| CAV | CAW | CAN | CAL | 102.5° | 91.4° |
| CAV | CAW | CAN | H4 | 18.2° | 148.6° |
| CAV | CAW | CAN | H5 | 136.8° | 28.6° |
| CAW | CAV | NAO | H19 | 174.8° | 179.8° |
| OAB | CAR | OAF | H1 | 0.0° | 0.0° |
| CAY | CAW | CAN | CAL | 80.2° | 88.4° |
| CAW | CAY | NAP | H2 | 176.1° | 179.8° |
| CAY | CAW | CAN | H4 | 159.2° | 31.6° |
| CAY | CAW | CAN | H5 | 40.5° | 151.6° |
| OAE | CAY | CAW | CAN | 4.9° | 0.0° |
| OAE | CAY | NAP | H2 | 5.1° | 0.1° |
| CAW | CAN | CAL | H4 | 120.6° | 120.0° |
| CAW | CAN | CAL | H5 | 120.7° | 120.0° |
| CAW | CAN | CAL | CAK | 69.5° | 180.0° |
| CAW | CAN | H4 | H5 | 118.0° | 120.0° |
| CAW | CAN | CAL | H6 | 170.3° | 60.0° |
| CAW | CAN | CAL | H7 | 50.8° | 60.0° |
| CAN | CAL | CAK | H6 | 120.2° | 120.0° |
| CAN | CAL | CAK | H7 | 120.2° | 120.0° |
| CAN | CAL | CAK | CAM | 173.5° | 180.0° |
| CAL | CAN | H4 | H5 | 118.0° | 120.0° |
| CAN | CAL | H6 | H7 | 119.3° | 120.0° |
| CAN | CAL | CAK | H8 | 65.6° | 60.0° |
| CAN | CAL | CAK | H9 | 52.7° | 60.0° |
| CAL | CAK | CAM | H8 | 120.9° | 120.0° |
| CAL | CAK | CAM | H9 | 120.8° | 120.0° |
| CAL | CAK | CAM | CAT | 166.2° | 180.0° |
| CAK | CAL | CAN | H4 | 51.2° | 60.0° |
| CAK | CAL | CAN | H5 | 169.9° | 60.0° |
| CAK | CAL | H6 | H7 | 119.3° | 120.0° |
| CAL | CAK | H8 | H9 | 117.4° | 120.0° |
| CAL | CAK | CAM | H10 | 46.2° | 60.0° |
| CAL | CAK | CAM | H11 | 73.9° | 60.0° |
| CAK | CAM | CAT | CAH | 62.3° | 89.7° |
| CAK | CAM | CAT | H10 | 119.9° | 120.0° |
| CAK | CAM | CAT | H11 | 119.9° | 120.0° |
| CAK | CAM | CAT | CAG | 118.6° | 90.0° |
| CAM | CAK | CAL | H6 | 53.3° | 60.0° |
| CAM | CAK | CAL | H7 | 66.2° | 60.0° |
| CAM | CAK | H8 | H9 | 117.4° | 120.0° |
| CAK | CAM | H10 | H11 | 120.2° | 120.0° |
| CAA | OAQ | CAS | CAU | 8.0° | 180.0° |
| CAA | OAQ | CAS | OAC | 171.8° | 0.0° |
| OAQ | CAA | H16 | H17 | 120.0° | 120.0° |
| OAQ | CAA | H16 | H18 | 120.1° | 120.0° |
| OAQ | CAA | H17 | H18 | 120.0° | 120.0° |
| CAH | CAJ | CAU | H13 | 180.0° | 179.9° |
| CAJ | CAH | CAT | H12 | 180.0° | 179.9° |
| CAH | CAJ | CAU | CAS | 179.3° | 179.9° |
| CAH | CAJ | CAU | CAI | 2.0° | 0.3° |
| CAJ | CAH | CAT | CAM | 179.7° | 180.0° |
| CAJ | CAH | CAT | CAG | 0.6° | 0.2° |
| CAU | CAJ | CAH | CAT | 0.7° | 0.0° |
| CAJ | CAU | CAS | OAQ | 8.2° | 180.0° |
| CAJ | CAU | CAS | CAI | 178.6° | 179.8° |
| CAJ | CAU | CAS | OAC | 171.9° | 0.0° |
| CAJ | CAU | CAI | CAG | 3.5° | 0.3° |
| CAU | CAJ | CAH | H12 | 179.3° | 180.0° |
| CAJ | CAU | CAI | H15 | 176.5° | 179.6° |
| CAH | CAT | CAM | CAG | 179.0° | 179.8° |
| CAH | CAT | CAG | CAI | 1.9° | 0.2° |
| CAH | CAT | CAM | H10 | 177.8° | 150.3° |
| CAH | CAT | CAM | H11 | 57.6° | 30.2° |
| CAT | CAH | CAJ | H13 | 179.3° | 180.0° |
| CAH | CAT | CAG | H14 | 178.1° | 179.8° |
| OAQ | CAS | CAU | OAC | 179.8° | 180.0° |
| OAQ | CAS | CAU | CAI | 173.2° | 0.3° |
| CAS | OAQ | CAA | H16 | 180.0° | 59.9° |
| CAS | OAQ | CAA | H17 | 60.0° | 180.0° |
| CAS | OAQ | CAA | H18 | 60.0° | 60.0° |
| CAS | CAU | CAI | CAG | 177.8° | 179.9° |
| CAS | CAU | CAJ | H13 | 0.7° | 0.0° |
| CAS | CAU | CAI | H15 | 2.2° | 0.1° |
| OAC | CAS | CAU | CAI | 6.6° | 179.7° |
| CAU | CAI | CAG | CAT | 3.6° | 0.0° |
| CAU | CAI | CAG | H15 | 180.0° | 179.9° |
| CAI | CAU | CAJ | H13 | 177.9° | 179.8° |
| CAU | CAI | CAG | H14 | 176.4° | 180.0° |
| CAM | CAT | CAG | CAI | 178.9° | 180.0° |
| CAT | CAM | CAK | H8 | 73.0° | 60.0° |
| CAT | CAM | CAK | H9 | 45.3° | 60.0° |
| CAT | CAM | H10 | H11 | 120.2° | 120.0° |
| CAM | CAT | CAH | H12 | 0.3° | 0.1° |
| CAM | CAT | CAG | H14 | 1.0° | 0.0° |
| CAT | CAG | CAI | H14 | 180.0° | 180.0° |
| CAG | CAT | CAM | H10 | 1.3° | 30.0° |
| CAG | CAT | CAM | H11 | 121.4° | 150.0° |
| CAG | CAT | CAH | H12 | 179.4° | 179.7° |
| CAT | CAG | CAI | H15 | 176.4° | 179.9° |
| H4 | CAN | CAL | H6 | 69.0° | 179.9° |
| H4 | CAN | CAL | H7 | 171.4° | 60.0° |
| H5 | CAN | CAL | H6 | 49.7° | 60.0° |
| H5 | CAN | CAL | H7 | 69.9° | 180.0° |
| H6 | CAL | CAK | H8 | 174.2° | 180.0° |
| H6 | CAL | CAK | H9 | 67.5° | 60.0° |
| H7 | CAL | CAK | H8 | 54.6° | 60.0° |
| H7 | CAL | CAK | H9 | 172.9° | NaN° |
| H8 | CAK | CAM | H10 | 167.1° | 180.0° |
| H8 | CAK | CAM | H11 | 47.0° | 60.0° |
| H9 | CAK | CAM | H10 | 74.6° | 60.0° |
| H9 | CAK | CAM | H11 | 165.3° | 180.0° |
| H12 | CAH | CAJ | H13 | 0.7° | 0.1° |
| H14 | CAG | CAI | H15 | 3.5° | 0.1° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
