W85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAO | sing | 1.45Å | 1.48Å | |
| OAO | CAQ | sing | 1.35Å | 1.38Å | |
| CAQ | OAC | doub | 1.21Å | 1.24Å | |
| CAQ | CAS | sing | 1.48Å | 1.43Å | |
| CAS | CAJ | doub | 1.40Å | 1.43Å | Aromatic |
| CAS | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAK | sing | 1.51Å | 1.40Å | |
| CAR | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAL | sing | 1.53Å | 1.58Å | |
| CAH | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAL | CAU | sing | 1.51Å | 1.45Å | |
| OAE | CAW | doub | 1.22Å | 1.23Å | |
| CAU | CAW | sing | 1.47Å | 1.42Å | |
| CAU | CAT | doub | 1.36Å | 1.40Å | |
| CAW | NAN | sing | 1.35Å | 1.40Å | |
| CAT | CAP | sing | 1.48Å | 1.46Å | |
| CAT | NAM | sing | 1.38Å | 1.43Å | |
| OAF | CAP | doub | 1.21Å | 1.30Å | |
| NAN | CAV | sing | 1.34Å | 1.39Å | |
| CAP | OAB | sing | 1.35Å | 1.30Å | |
| NAM | CAV | sing | 1.34Å | 1.39Å | |
| CAV | OAD | doub | 1.22Å | 1.23Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| NAN | H2 | sing | 0.97Å | 1.00Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| NAM | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAO | CAQ | 114.4° | 117.0° |
| OAO | CAA | H12 | 109.5° | 109.5° |
| OAO | CAA | H13 | 109.5° | 109.5° |
| OAO | CAA | H14 | 109.5° | 109.5° |
| OAO | CAQ | OAC | 121.8° | 120.0° |
| OAO | CAQ | CAS | 116.6° | 120.0° |
| OAC | CAQ | CAS | 121.6° | 120.0° |
| CAQ | CAS | CAJ | 121.8° | 120.2° |
| CAQ | CAS | CAI | 118.8° | 120.1° |
| CAJ | CAS | CAI | 119.3° | 119.7° |
| CAS | CAJ | CAR | 121.5° | 119.9° |
| CAS | CAJ | H8 | 119.3° | 120.0° |
| CAS | CAI | CAG | 120.5° | 119.8° |
| CAS | CAI | H11 | 119.8° | 120.1° |
| CAJ | CAR | CAK | 123.1° | 119.9° |
| CAJ | CAR | CAH | 117.0° | 120.2° |
| CAR | CAJ | H8 | 119.2° | 120.1° |
| CAI | CAG | CAH | 118.9° | 120.2° |
| CAI | CAG | H10 | 120.5° | 119.9° |
| CAG | CAI | H11 | 119.7° | 120.1° |
| CAK | CAR | CAH | 119.8° | 119.9° |
| CAR | CAK | CAL | 112.2° | 109.4° |
| CAR | CAK | H6 | 108.8° | 109.4° |
| CAR | CAK | H7 | 108.8° | 109.4° |
| CAR | CAH | CAG | 122.7° | 120.3° |
| CAR | CAH | H9 | 118.6° | 119.9° |
| CAK | CAL | CAU | 113.1° | 109.5° |
| CAK | CAL | H4 | 108.6° | 109.5° |
| CAK | CAL | H5 | 108.5° | 109.4° |
| CAL | CAK | H6 | 108.8° | 109.5° |
| CAL | CAK | H7 | 108.8° | 109.5° |
| CAG | CAH | H9 | 118.6° | 119.8° |
| CAH | CAG | H10 | 120.5° | 119.9° |
| CAL | CAU | CAW | 119.1° | 120.8° |
| CAL | CAU | CAT | 122.0° | 120.8° |
| CAU | CAL | H4 | 108.6° | 109.5° |
| CAU | CAL | H5 | 108.6° | 109.5° |
| OAE | CAW | CAU | 120.2° | 120.5° |
| OAE | CAW | NAN | 117.9° | 120.6° |
| CAW | CAU | CAT | 118.9° | 118.4° |
| CAU | CAW | NAN | 121.9° | 118.9° |
| CAU | CAT | CAP | 124.7° | 120.3° |
| CAU | CAT | NAM | 118.7° | 119.4° |
| CAW | NAN | CAV | 119.0° | 120.4° |
| CAW | NAN | H2 | 120.5° | 119.8° |
| CAP | CAT | NAM | 116.6° | 120.3° |
| CAT | CAP | OAF | 120.8° | 120.0° |
| CAT | CAP | OAB | 116.6° | 120.0° |
| CAT | NAM | CAV | 121.1° | 121.2° |
| CAT | NAM | H15 | 119.5° | 119.4° |
| OAF | CAP | OAB | 122.6° | 120.0° |
| NAN | CAV | NAM | 120.4° | 121.8° |
| NAN | CAV | OAD | 120.2° | 119.1° |
| CAV | NAN | H2 | 120.5° | 119.8° |
| CAP | OAB | H1 | 109.5° | 117.0° |
| NAM | CAV | OAD | 119.4° | 119.1° |
| CAV | NAM | H15 | 119.4° | 119.4° |
| H4 | CAL | H5 | 109.5° | 109.4° |
| H6 | CAK | H7 | 109.5° | 109.5° |
| H12 | CAA | H13 | 109.4° | 109.4° |
| H12 | CAA | H14 | 109.5° | 109.4° |
| H13 | CAA | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAO | CAQ | OAC | 1.0° | 0.0° |
| CAA | OAO | CAQ | CAS | 178.6° | 180.0° |
| OAO | CAA | H12 | H13 | 120.0° | 120.0° |
| OAO | CAA | H12 | H14 | 120.0° | 120.1° |
| OAO | CAA | H13 | H14 | 120.0° | 120.0° |
| OAO | CAQ | OAC | CAS | 179.6° | 180.0° |
| OAO | CAQ | CAS | CAJ | 6.5° | 180.0° |
| OAO | CAQ | CAS | CAI | 174.2° | 0.0° |
| CAQ | OAO | CAA | H12 | 180.0° | 60.0° |
| CAQ | OAO | CAA | H13 | 60.0° | 180.0° |
| CAQ | OAO | CAA | H14 | 60.0° | 60.0° |
| OAC | CAQ | CAS | CAJ | 173.1° | 0.0° |
| OAC | CAQ | CAS | CAI | 6.1° | 180.0° |
| CAQ | CAS | CAJ | CAI | 179.3° | 180.0° |
| CAQ | CAS | CAJ | CAR | 179.0° | 180.0° |
| CAQ | CAS | CAI | CAG | 179.1° | 179.8° |
| CAQ | CAS | CAJ | H8 | 0.9° | 0.0° |
| CAQ | CAS | CAI | H11 | 0.9° | 0.0° |
| CAS | CAJ | CAR | H8 | 180.0° | 180.0° |
| CAJ | CAS | CAI | CAG | 0.2° | 0.2° |
| CAS | CAJ | CAR | CAK | 179.6° | 180.0° |
| CAS | CAJ | CAR | CAH | 2.7° | 0.3° |
| CAJ | CAS | CAI | H11 | 179.8° | 180.0° |
| CAI | CAS | CAJ | CAR | 1.7° | 0.0° |
| CAS | CAI | CAG | H11 | 180.0° | 179.7° |
| CAS | CAI | CAG | CAH | 1.0° | 0.2° |
| CAI | CAS | CAJ | H8 | 178.3° | 180.0° |
| CAS | CAI | CAG | H10 | 179.0° | 179.8° |
| CAJ | CAR | CAK | CAH | 176.9° | 179.8° |
| CAJ | CAR | CAK | CAL | 117.4° | 89.7° |
| CAJ | CAR | CAH | CAG | 1.9° | 0.2° |
| CAJ | CAR | CAK | H6 | 3.0° | 150.3° |
| CAJ | CAR | CAK | H7 | 122.2° | 30.3° |
| CAJ | CAR | CAH | H9 | 178.1° | 179.7° |
| CAI | CAG | CAH | CAR | 0.0° | 0.0° |
| CAI | CAG | CAH | H10 | 180.0° | 180.0° |
| CAI | CAG | CAH | H9 | 180.0° | 180.0° |
| CAR | CAK | CAL | H6 | 120.4° | 120.0° |
| CAR | CAK | CAL | H7 | 120.4° | 119.9° |
| CAK | CAR | CAH | CAG | 178.9° | 180.0° |
| CAR | CAK | CAL | CAU | 60.4° | 180.0° |
| CAR | CAK | CAL | H4 | 179.1° | 59.9° |
| CAR | CAK | CAL | H5 | 60.2° | 60.0° |
| CAR | CAK | H6 | H7 | 118.7° | 120.0° |
| CAK | CAR | CAJ | H8 | 0.4° | 0.0° |
| CAK | CAR | CAH | H9 | 1.1° | 0.0° |
| CAH | CAR | CAK | CAL | 59.4° | 90.0° |
| CAR | CAH | CAG | H9 | 180.0° | 180.0° |
| CAH | CAR | CAK | H6 | 179.8° | 30.0° |
| CAH | CAR | CAK | H7 | 61.0° | 150.0° |
| CAH | CAR | CAJ | H8 | 177.3° | 179.8° |
| CAR | CAH | CAG | H10 | 179.9° | 180.0° |
| CAK | CAL | CAU | H4 | 120.5° | 120.0° |
| CAK | CAL | CAU | H5 | 120.5° | 120.0° |
| CAK | CAL | CAU | CAW | 69.9° | 88.1° |
| CAK | CAL | CAU | CAT | 111.7° | 91.3° |
| CAK | CAL | H4 | H5 | 118.3° | 120.0° |
| CAL | CAK | H6 | H7 | 118.7° | 120.1° |
| CAH | CAG | CAI | H11 | 179.0° | 180.0° |
| CAL | CAU | CAW | OAE | 0.5° | 0.3° |
| CAL | CAU | CAW | CAT | 178.5° | 179.5° |
| CAL | CAU | CAW | NAN | 179.1° | 180.0° |
| CAL | CAU | CAT | CAP | 2.3° | 0.3° |
| CAL | CAU | CAT | NAM | 179.8° | 180.0° |
| CAU | CAL | H4 | H5 | 118.4° | 120.0° |
| CAU | CAL | CAK | H6 | 60.1° | 60.1° |
| CAU | CAL | CAK | H7 | 179.2° | 60.0° |
| OAE | CAW | CAU | NAN | 178.6° | 179.8° |
| OAE | CAW | CAU | CAT | 179.0° | 179.8° |
| OAE | CAW | NAN | CAV | 179.5° | 180.0° |
| OAE | CAW | NAN | H2 | 0.5° | 0.0° |
| CAW | CAU | CAT | CAP | 179.2° | 179.8° |
| CAW | CAU | CAT | NAM | 1.4° | 0.5° |
| CAU | CAW | NAN | CAV | 1.9° | 0.2° |
| CAU | CAW | NAN | H2 | 178.2° | 179.7° |
| CAW | CAU | CAL | H4 | 50.7° | 31.9° |
| CAW | CAU | CAL | H5 | 169.6° | 151.9° |
| CAT | CAU | CAW | NAN | 2.4° | 0.5° |
| CAU | CAT | CAP | NAM | 177.9° | 179.7° |
| CAU | CAT | CAP | OAF | 54.3° | 6.3° |
| CAU | CAT | CAP | OAB | 127.1° | 173.7° |
| CAU | CAT | NAM | CAV | 0.1° | 0.3° |
| CAT | CAU | CAL | H4 | 127.8° | 148.6° |
| CAT | CAU | CAL | H5 | 8.8° | 28.6° |
| CAU | CAT | NAM | H15 | 179.9° | 179.7° |
| CAW | NAN | CAV | H2 | 180.0° | 180.0° |
| CAW | NAN | CAV | NAM | 0.4° | 0.0° |
| CAW | NAN | CAV | OAD | 179.1° | 180.0° |
| CAT | CAP | OAF | OAB | 178.5° | 180.0° |
| CAP | CAT | NAM | CAV | 178.0° | 180.0° |
| CAT | CAP | OAB | H1 | 178.5° | 180.0° |
| CAP | CAT | NAM | H15 | 2.0° | 0.0° |
| NAM | CAT | CAP | OAF | 127.8° | 174.0° |
| CAT | NAM | CAV | NAN | 0.6° | 0.0° |
| NAM | CAT | CAP | OAB | 50.8° | 6.0° |
| CAT | NAM | CAV | H15 | 180.0° | 179.9° |
| CAT | NAM | CAV | OAD | 178.2° | 180.0° |
| OAF | CAP | OAB | H1 | 0.0° | 0.0° |
| NAN | CAV | NAM | OAD | 178.8° | 180.0° |
| NAN | CAV | NAM | H15 | 179.4° | 180.0° |
| NAM | CAV | NAN | H2 | 179.7° | 180.0° |
| OAD | CAV | NAN | H2 | 0.9° | 0.0° |
| OAD | CAV | NAM | H15 | 1.8° | 0.0° |
| H4 | CAL | CAK | H6 | 60.5° | 179.9° |
| H4 | CAL | CAK | H7 | 58.7° | 60.0° |
| H5 | CAL | CAK | H6 | 179.4° | 59.9° |
| H5 | CAL | CAK | H7 | 60.2° | 180.0° |
| H9 | CAH | CAG | H10 | 0.0° | 0.0° |
| H10 | CAG | CAI | H11 | 1.0° | 0.0° |
| H12 | CAA | H13 | H14 | 120.0° | 119.9° |
