68W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| OAB | CAT | doub | 1.22Å | 1.23Å | |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAU | sing | 1.39Å | 1.42Å | Aromatic |
| CAJ | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAW | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAY | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | NAQ | sing | 1.35Å | 1.37Å | |
| CAT | NAR | sing | 1.35Å | 1.35Å | |
| CAU | NAQ | sing | 1.40Å | 1.37Å | |
| CAU | CAO | doub | 1.39Å | 1.43Å | Aromatic |
| CAW | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAW | CAS | sing | 1.48Å | 1.42Å | |
| CAV | NAR | sing | 1.40Å | 1.38Å | |
| CAV | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| OAA | CAS | doub | 1.21Å | 1.26Å | |
| CAS | OAC | sing | 1.35Å | 1.25Å | |
| CAY | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAY | CAX | sing | 1.48Å | 1.41Å | |
| CAM | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAX | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.37Å | Aromatic |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAO | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| NAQ | H6 | sing | 0.97Å | 1.00Å | |
| NAR | H7 | sing | 0.97Å | 1.00Å | |
| CAP | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAN | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAD | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAK | 120.9° | 120.2° |
| CAG | CAI | CAU | 120.2° | 120.3° |
| CAI | CAG | H4 | 119.6° | 119.9° |
| CAG | CAI | H5 | 119.9° | 119.9° |
| CAG | CAK | CAW | 120.3° | 120.0° |
| CAG | CAK | H3 | 119.8° | 120.0° |
| CAK | CAG | H4 | 119.5° | 119.8° |
| OAB | CAT | NAQ | 122.9° | 120.0° |
| OAB | CAT | NAR | 122.7° | 120.0° |
| CAJ | CAH | CAN | 121.7° | 120.2° |
| CAH | CAJ | CAV | 120.1° | 120.2° |
| CAH | CAJ | H9 | 120.0° | 120.0° |
| CAJ | CAH | H10 | 119.1° | 119.9° |
| CAH | CAN | CAY | 119.4° | 120.0° |
| CAN | CAH | H10 | 119.2° | 119.9° |
| CAH | CAN | H11 | 120.3° | 120.0° |
| CAI | CAU | NAQ | 124.9° | 120.1° |
| CAI | CAU | CAO | 117.3° | 120.0° |
| CAU | CAI | H5 | 119.9° | 119.9° |
| CAJ | CAV | NAR | 123.8° | 120.0° |
| CAJ | CAV | CAP | 117.9° | 119.9° |
| CAV | CAJ | H9 | 120.0° | 119.8° |
| CAK | CAW | CAO | 118.0° | 119.8° |
| CAK | CAW | CAS | 119.5° | 120.1° |
| CAW | CAK | H3 | 119.8° | 120.0° |
| CAN | CAY | CAP | 118.4° | 119.8° |
| CAN | CAY | CAX | 120.3° | 120.2° |
| CAY | CAN | H11 | 120.3° | 119.9° |
| NAQ | CAT | NAR | 113.7° | 120.0° |
| CAT | NAQ | CAU | 126.2° | 120.0° |
| CAT | NAQ | H6 | 116.9° | 120.0° |
| CAT | NAR | CAV | 125.3° | 120.0° |
| CAT | NAR | H7 | 117.4° | 120.0° |
| NAQ | CAU | CAO | 117.0° | 120.0° |
| CAU | NAQ | H6 | 116.9° | 119.9° |
| CAU | CAO | CAW | 123.0° | 119.8° |
| CAU | CAO | H2 | 118.5° | 120.1° |
| CAO | CAW | CAS | 122.2° | 120.1° |
| CAW | CAO | H2 | 118.5° | 120.1° |
| CAW | CAS | OAA | 120.1° | 120.0° |
| CAW | CAS | OAC | 123.1° | 120.0° |
| NAR | CAV | CAP | 118.2° | 120.0° |
| CAV | NAR | H7 | 117.3° | 120.0° |
| CAV | CAP | CAY | 122.5° | 119.8° |
| CAV | CAP | H8 | 118.7° | 120.1° |
| OAA | CAS | OAC | 116.8° | 120.0° |
| CAS | OAC | H1 | 109.5° | 117.0° |
| CAP | CAY | CAX | 121.4° | 120.0° |
| CAY | CAP | H8 | 118.8° | 120.1° |
| CAY | CAX | CAM | 121.4° | 120.2° |
| CAY | CAX | CAL | 120.9° | 120.1° |
| CAX | CAM | CAF | 120.7° | 119.9° |
| CAM | CAX | CAL | 117.6° | 119.7° |
| CAX | CAM | H16 | 119.7° | 120.0° |
| CAM | CAF | CAD | 119.8° | 120.1° |
| CAM | CAF | H15 | 120.1° | 119.9° |
| CAF | CAM | H16 | 119.7° | 120.1° |
| CAX | CAL | CAE | 122.4° | 119.9° |
| CAX | CAL | H12 | 118.8° | 120.0° |
| CAF | CAD | CAE | 120.1° | 120.2° |
| CAF | CAD | H14 | 119.9° | 119.9° |
| CAD | CAF | H15 | 120.1° | 120.0° |
| CAL | CAE | CAD | 119.3° | 120.1° |
| CAE | CAL | H12 | 118.8° | 120.0° |
| CAL | CAE | H13 | 120.4° | 120.0° |
| CAD | CAE | H13 | 120.3° | 119.9° |
| CAE | CAD | H14 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAK | H4 | 180.0° | 179.8° |
| CAG | CAI | CAU | H5 | 180.0° | 179.7° |
| CAI | CAG | CAK | CAW | 2.2° | 0.0° |
| CAG | CAI | CAU | NAQ | 174.1° | 180.0° |
| CAG | CAI | CAU | CAO | 4.6° | 0.5° |
| CAI | CAG | CAK | H3 | 177.8° | 180.0° |
| CAK | CAG | CAI | CAU | 3.1° | 0.2° |
| CAG | CAK | CAW | H3 | 180.0° | 180.0° |
| CAG | CAK | CAW | CAO | 2.7° | 0.0° |
| CAG | CAK | CAW | CAS | 177.4° | 179.7° |
| CAK | CAG | CAI | H5 | 176.8° | 180.0° |
| OAB | CAT | NAQ | NAR | 171.1° | 179.9° |
| OAB | CAT | NAQ | CAU | 13.1° | 4.6° |
| OAB | CAT | NAR | CAV | 6.3° | 4.6° |
| OAB | CAT | NAQ | H6 | 166.9° | 175.4° |
| OAB | CAT | NAR | H7 | 173.7° | 175.4° |
| CAJ | CAH | CAN | H10 | 180.0° | 180.0° |
| CAH | CAJ | CAV | H9 | 180.0° | 180.0° |
| CAJ | CAH | CAN | CAY | 3.0° | 0.3° |
| CAH | CAJ | CAV | NAR | 177.9° | 180.0° |
| CAH | CAJ | CAV | CAP | 1.2° | 0.3° |
| CAJ | CAH | CAN | H11 | 177.0° | 179.9° |
| CAN | CAH | CAJ | CAV | 2.1° | 0.0° |
| CAH | CAN | CAY | H11 | 180.0° | 179.7° |
| CAH | CAN | CAY | CAP | 2.9° | 0.2° |
| CAH | CAN | CAY | CAX | 177.3° | 180.0° |
| CAN | CAH | CAJ | H9 | 177.9° | 180.0° |
| CAI | CAU | NAQ | CAT | 17.1° | 145.0° |
| CAI | CAU | NAQ | CAO | 169.6° | 179.5° |
| CAI | CAU | CAO | CAW | 5.4° | 0.6° |
| CAI | CAU | CAO | H2 | 174.6° | 179.4° |
| CAU | CAI | CAG | H4 | 176.9° | 180.0° |
| CAI | CAU | NAQ | H6 | 162.9° | 35.1° |
| CAJ | CAV | NAR | CAT | 39.1° | 35.3° |
| CAJ | CAV | NAR | CAP | 176.7° | 179.7° |
| CAJ | CAV | CAP | CAY | 1.2° | 0.3° |
| CAJ | CAV | NAR | H7 | 140.9° | 144.6° |
| CAJ | CAV | CAP | H8 | 178.8° | 179.8° |
| CAV | CAJ | CAH | H10 | 177.9° | 180.0° |
| CAK | CAW | CAO | CAU | 4.5° | 0.3° |
| CAK | CAW | CAO | CAS | 174.5° | 179.7° |
| CAK | CAW | CAS | OAA | 19.0° | 179.7° |
| CAK | CAW | CAS | OAC | 161.6° | 0.6° |
| CAK | CAW | CAO | H2 | 175.5° | 179.7° |
| CAW | CAK | CAG | H4 | 177.9° | 179.8° |
| CAN | CAY | CAP | CAV | 2.1° | 0.0° |
| CAN | CAY | CAP | CAX | 179.9° | 179.8° |
| CAN | CAY | CAX | CAM | 28.7° | 179.7° |
| CAN | CAY | CAX | CAL | 153.8° | 0.0° |
| CAN | CAY | CAP | H8 | 177.9° | 180.0° |
| CAY | CAN | CAH | H10 | 177.0° | 179.7° |
| CAT | NAQ | CAU | H6 | 180.0° | 180.0° |
| CAT | NAQ | CAU | CAO | 173.3° | 35.6° |
| NAQ | CAT | NAR | CAV | 177.4° | 175.4° |
| NAQ | CAT | NAR | H7 | 2.6° | 4.6° |
| NAR | CAT | NAQ | CAU | 175.8° | 175.3° |
| CAT | NAR | CAV | H7 | 180.0° | 180.0° |
| CAT | NAR | CAV | CAP | 144.3° | 144.9° |
| NAR | CAT | NAQ | H6 | 4.2° | 4.7° |
| NAQ | CAU | CAO | CAW | 175.8° | 180.0° |
| NAQ | CAU | CAO | H2 | 4.2° | 0.1° |
| NAQ | CAU | CAI | H5 | 5.9° | 0.3° |
| CAU | CAO | CAW | H2 | 180.0° | 180.0° |
| CAU | CAO | CAW | CAS | 179.0° | 180.0° |
| CAO | CAU | CAI | H5 | 175.4° | 179.7° |
| CAO | CAU | NAQ | H6 | 6.7° | 144.4° |
| CAO | CAW | CAS | OAA | 155.4° | 0.0° |
| CAO | CAW | CAS | OAC | 24.0° | 179.7° |
| CAO | CAW | CAK | H3 | 177.3° | 180.0° |
| CAW | CAS | OAA | OAC | 179.4° | 179.7° |
| CAW | CAS | OAC | H1 | 179.4° | 179.7° |
| CAS | CAW | CAO | H2 | 1.0° | 0.0° |
| CAS | CAW | CAK | H3 | 2.6° | 0.3° |
| NAR | CAV | CAP | CAY | 178.1° | 180.0° |
| NAR | CAV | CAP | H8 | 1.9° | 0.0° |
| NAR | CAV | CAJ | H9 | 2.1° | 0.0° |
| CAV | CAP | CAY | H8 | 180.0° | 179.9° |
| CAV | CAP | CAY | CAX | 178.1° | 179.7° |
| CAP | CAV | NAR | H7 | 35.7° | 35.1° |
| CAP | CAV | CAJ | H9 | 178.8° | 179.7° |
| OAA | CAS | OAC | H1 | 0.0° | 0.0° |
| CAP | CAY | CAX | CAM | 151.4° | 0.1° |
| CAP | CAY | CAX | CAL | 26.1° | 179.8° |
| CAP | CAY | CAN | H11 | 177.1° | 179.9° |
| CAY | CAX | CAM | CAL | 177.6° | 179.7° |
| CAY | CAX | CAM | CAF | 179.3° | 179.6° |
| CAY | CAX | CAL | CAE | 178.6° | 180.0° |
| CAX | CAY | CAP | H8 | 1.9° | 0.2° |
| CAX | CAY | CAN | H11 | 2.7° | 0.3° |
| CAY | CAX | CAL | H12 | 1.4° | 0.0° |
| CAY | CAX | CAM | H16 | 0.7° | 0.1° |
| CAX | CAM | CAF | H16 | 180.0° | 179.7° |
| CAX | CAM | CAF | CAD | 0.7° | 0.7° |
| CAM | CAX | CAL | CAE | 3.8° | 0.3° |
| CAM | CAX | CAL | H12 | 176.2° | 179.8° |
| CAX | CAM | CAF | H15 | 179.3° | 179.7° |
| CAF | CAM | CAX | CAL | 1.8° | 0.6° |
| CAM | CAF | CAD | H15 | 180.0° | 179.6° |
| CAM | CAF | CAD | CAE | 1.3° | 0.4° |
| CAM | CAF | CAD | H14 | 178.7° | 179.7° |
| CAX | CAL | CAE | H12 | 180.0° | 179.9° |
| CAX | CAL | CAE | CAD | 3.3° | 0.0° |
| CAX | CAL | CAE | H13 | 176.8° | 180.0° |
| CAL | CAX | CAM | H16 | 178.3° | 179.7° |
| CAF | CAD | CAE | CAL | 0.6° | 0.0° |
| CAF | CAD | CAE | H14 | 180.0° | 180.0° |
| CAF | CAD | CAE | H13 | 179.4° | 180.0° |
| CAD | CAF | CAM | H16 | 179.2° | 179.6° |
| CAL | CAE | CAD | H13 | 180.0° | 180.0° |
| CAL | CAE | CAD | H14 | 179.4° | 180.0° |
| CAD | CAE | CAL | H12 | 176.7° | 179.9° |
| CAE | CAD | CAF | H15 | 178.7° | 180.0° |
| H3 | CAK | CAG | H4 | 2.1° | 0.2° |
| H4 | CAG | CAI | H5 | 3.2° | 0.2° |
| H9 | CAJ | CAH | H10 | 2.2° | 0.0° |
| H10 | CAH | CAN | H11 | 3.0° | 0.0° |
| H12 | CAL | CAE | H13 | 3.2° | 0.1° |
| H13 | CAE | CAD | H14 | 0.6° | 0.0° |
| H14 | CAD | CAF | H15 | 1.3° | 0.0° |
| H15 | CAF | CAM | H16 | 0.7° | 0.0° |
