0KH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAT | sing | 1.74Å | 1.71Å | |
| CL2 | CAR | sing | 1.74Å | 1.71Å | |
| OAB | PAW | doub | 1.48Å | 1.50Å | |
| OAP | CAN | sing | 1.43Å | 1.46Å | |
| OAP | CAU | sing | 1.36Å | 1.36Å | |
| CAT | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | CAQ | sing | 1.51Å | 1.55Å | |
| CAL | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAL | CAG | sing | 1.38Å | 1.42Å | Aromatic |
| CAU | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAR | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| OAA | CAQ | doub | 1.21Å | 1.23Å | |
| CAQ | NAO | sing | 1.35Å | 1.35Å | |
| CAG | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| PAW | CAV | sing | 1.81Å | 1.85Å | |
| PAW | OAD | sing | 1.61Å | 1.59Å | |
| PAW | OAC | sing | 1.61Å | 1.59Å | |
| CAV | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| NAO | CAS | sing | 1.40Å | 1.37Å | |
| CAH | CAM | sing | 1.38Å | 1.42Å | Aromatic |
| CAS | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| OAD | H2 | sing | 0.97Å | 0.95Å | |
| CAM | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| NAO | H9 | sing | 0.97Å | 1.00Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAT | CAR | 120.6° | 120.0° |
| CL1 | CAT | CAS | 119.3° | 120.1° |
| CL2 | CAR | CAT | 119.5° | 120.0° |
| CL2 | CAR | CAJ | 119.4° | 120.0° |
| OAB | PAW | CAV | 109.4° | 109.5° |
| OAB | PAW | OAD | 115.4° | 109.5° |
| OAB | PAW | OAC | 113.5° | 109.4° |
| CAN | OAP | CAU | 119.7° | 117.0° |
| OAP | CAN | CAQ | 108.1° | 109.5° |
| OAP | CAN | H7 | 109.8° | 109.5° |
| OAP | CAN | H8 | 109.8° | 109.5° |
| OAP | CAU | CAL | 123.5° | 120.0° |
| OAP | CAU | CAV | 114.5° | 120.1° |
| CAR | CAT | CAS | 120.0° | 119.9° |
| CAT | CAR | CAJ | 121.1° | 120.0° |
| CAT | CAS | NAO | 118.0° | 120.0° |
| CAT | CAS | CAK | 118.6° | 119.9° |
| CAN | CAQ | OAA | 119.2° | 120.0° |
| CAN | CAQ | NAO | 115.6° | 120.0° |
| CAQ | CAN | H7 | 109.8° | 109.4° |
| CAQ | CAN | H8 | 109.8° | 109.5° |
| CAU | CAL | CAG | 120.0° | 119.9° |
| CAL | CAU | CAV | 122.0° | 119.9° |
| CAU | CAL | H6 | 120.0° | 120.0° |
| CAL | CAG | CAH | 117.8° | 120.0° |
| CAL | CAG | H5 | 121.1° | 120.0° |
| CAG | CAL | H6 | 120.0° | 120.0° |
| CAU | CAV | PAW | 119.1° | 120.1° |
| CAU | CAV | CAM | 119.5° | 120.0° |
| CAR | CAJ | CAI | 119.4° | 120.1° |
| CAR | CAJ | H10 | 120.3° | 119.9° |
| OAA | CAQ | NAO | 125.2° | 120.0° |
| CAQ | NAO | CAS | 123.3° | 120.0° |
| CAQ | NAO | H9 | 118.4° | 120.0° |
| CAG | CAH | CAM | 121.9° | 120.2° |
| CAG | CAH | H4 | 119.1° | 120.0° |
| CAH | CAG | H5 | 121.1° | 120.0° |
| CAV | PAW | OAD | 104.8° | 109.5° |
| CAV | PAW | OAC | 107.6° | 109.5° |
| PAW | CAV | CAM | 121.2° | 120.0° |
| OAD | PAW | OAC | 105.5° | 109.5° |
| PAW | OAD | H2 | 109.5° | 114.0° |
| PAW | OAC | H1 | 109.5° | 114.0° |
| CAV | CAM | CAH | 118.6° | 120.0° |
| CAV | CAM | H3 | 120.7° | 120.0° |
| NAO | CAS | CAK | 123.2° | 120.0° |
| CAS | NAO | H9 | 118.4° | 120.0° |
| CAH | CAM | H3 | 120.7° | 120.0° |
| CAM | CAH | H4 | 119.0° | 119.9° |
| CAS | CAK | CAI | 121.6° | 119.9° |
| CAS | CAK | H12 | 119.2° | 120.0° |
| CAJ | CAI | CAK | 119.2° | 120.1° |
| CAI | CAJ | H10 | 120.3° | 120.0° |
| CAJ | CAI | H11 | 120.4° | 119.9° |
| CAK | CAI | H11 | 120.4° | 120.0° |
| CAI | CAK | H12 | 119.2° | 120.0° |
| H7 | CAN | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAT | CAR | CL2 | 0.1° | 0.0° |
| CL1 | CAT | CAR | CAS | 176.0° | 180.0° |
| CL1 | CAT | CAR | CAJ | 179.9° | 180.0° |
| CL1 | CAT | CAS | NAO | 4.9° | 0.0° |
| CL1 | CAT | CAS | CAK | 180.0° | 179.7° |
| CL2 | CAR | CAT | CAJ | 180.0° | 180.0° |
| CL2 | CAR | CAT | CAS | 176.2° | 180.0° |
| CL2 | CAR | CAJ | CAI | 177.4° | 180.0° |
| CL2 | CAR | CAJ | H10 | 2.6° | 0.0° |
| OAB | PAW | CAV | CAU | 63.4° | 149.7° |
| OAB | PAW | CAV | OAD | 124.3° | 120.0° |
| OAB | PAW | CAV | OAC | 123.7° | 120.0° |
| OAB | PAW | OAD | OAC | 126.2° | 119.9° |
| OAB | PAW | CAV | CAM | 112.0° | 30.1° |
| OAB | PAW | OAC | H1 | 0.0° | 60.0° |
| OAB | PAW | OAD | H2 | 0.0° | 179.9° |
| OAP | CAN | CAQ | H7 | 119.8° | 120.0° |
| OAP | CAN | CAQ | H8 | 119.8° | 120.0° |
| CAN | OAP | CAU | CAL | 25.8° | 0.1° |
| CAN | OAP | CAU | CAV | 154.0° | 179.4° |
| OAP | CAN | CAQ | OAA | 164.0° | 0.0° |
| OAP | CAN | CAQ | NAO | 16.4° | 180.0° |
| OAP | CAN | H7 | H8 | 120.6° | 120.0° |
| CAU | OAP | CAN | CAQ | 152.8° | 180.0° |
| OAP | CAU | CAL | CAV | 179.7° | 179.3° |
| OAP | CAU | CAL | CAG | 178.2° | 180.0° |
| OAP | CAU | CAV | PAW | 0.8° | 0.3° |
| OAP | CAU | CAV | CAM | 176.3° | 179.9° |
| OAP | CAU | CAL | H6 | 1.8° | 0.7° |
| CAU | OAP | CAN | H7 | 87.4° | 60.1° |
| CAU | OAP | CAN | H8 | 33.0° | 60.0° |
| CAR | CAT | CAS | NAO | 179.0° | 180.0° |
| CAR | CAT | CAS | CAK | 3.9° | 0.3° |
| CAT | CAR | CAJ | CAI | 2.6° | 0.0° |
| CAT | CAR | CAJ | H10 | 177.4° | 180.0° |
| CAS | CAT | CAR | CAJ | 3.9° | 0.0° |
| CAT | CAS | NAO | CAQ | 75.9° | 145.0° |
| CAT | CAS | NAO | CAK | 174.9° | 179.7° |
| CAT | CAS | CAK | CAI | 2.9° | 0.6° |
| CAT | CAS | NAO | H9 | 104.1° | 35.0° |
| CAT | CAS | CAK | H12 | 177.1° | 179.7° |
| CAN | CAQ | OAA | NAO | 179.6° | 180.0° |
| CAN | CAQ | NAO | CAS | 177.9° | 175.5° |
| CAQ | CAN | H7 | H8 | 120.6° | 120.0° |
| CAN | CAQ | NAO | H9 | 2.1° | 4.5° |
| CAU | CAL | CAG | H6 | 180.0° | 179.4° |
| CAU | CAL | CAG | CAH | 0.5° | 0.3° |
| CAL | CAU | CAV | PAW | 179.5° | 179.7° |
| CAL | CAU | CAV | CAM | 4.0° | 0.6° |
| CAU | CAL | CAG | H5 | 179.5° | 179.7° |
| CAG | CAL | CAU | CAV | 2.1° | 0.6° |
| CAL | CAG | CAH | H5 | 180.0° | 180.0° |
| CAL | CAG | CAH | CAM | 0.9° | 0.0° |
| CAL | CAG | CAH | H4 | 179.1° | 180.0° |
| CAU | CAV | PAW | CAM | 175.4° | 179.8° |
| CAU | CAV | PAW | OAD | 172.3° | 90.3° |
| CAU | CAV | PAW | OAC | 60.4° | 29.7° |
| CAU | CAV | CAM | CAH | 4.2° | 0.2° |
| CAU | CAV | CAM | H3 | 175.8° | 179.7° |
| CAV | CAU | CAL | H6 | 177.9° | 180.0° |
| CAR | CAJ | CAI | H10 | 180.0° | 180.0° |
| CAR | CAJ | CAI | CAK | 1.5° | 0.2° |
| CAR | CAJ | CAI | H11 | 178.5° | 180.0° |
| OAA | CAQ | NAO | CAS | 1.7° | 4.5° |
| OAA | CAQ | CAN | H7 | 44.2° | 120.0° |
| OAA | CAQ | CAN | H8 | 76.3° | 120.0° |
| OAA | CAQ | NAO | H9 | 178.3° | 175.5° |
| CAQ | NAO | CAS | H9 | 180.0° | 180.0° |
| CAQ | NAO | CAS | CAK | 109.2° | 34.7° |
| NAO | CAQ | CAN | H7 | 136.2° | 60.0° |
| NAO | CAQ | CAN | H8 | 103.4° | 60.1° |
| CAG | CAH | CAM | CAV | 2.7° | 0.0° |
| CAG | CAH | CAM | H4 | 180.0° | 180.0° |
| CAG | CAH | CAM | H3 | 177.2° | 180.0° |
| CAH | CAG | CAL | H6 | 179.5° | 179.7° |
| CAV | PAW | OAD | OAC | 113.4° | 120.0° |
| PAW | CAV | CAM | CAH | 179.6° | 180.0° |
| CAV | PAW | OAC | H1 | 121.2° | 180.0° |
| CAV | PAW | OAD | H2 | 120.4° | 60.0° |
| PAW | CAV | CAM | H3 | 0.4° | 0.0° |
| OAD | PAW | CAV | CAM | 12.3° | 90.0° |
| OAD | PAW | OAC | H1 | 127.4° | 60.0° |
| OAC | PAW | CAV | CAM | 124.2° | 150.0° |
| OAC | PAW | OAD | H2 | 126.2° | 60.0° |
| CAV | CAM | CAH | H3 | 180.0° | 180.0° |
| CAV | CAM | CAH | H4 | 177.2° | 180.0° |
| NAO | CAS | CAK | CAI | 177.8° | 179.8° |
| NAO | CAS | CAK | H12 | 2.2° | 0.0° |
| CAM | CAH | CAG | H5 | 179.1° | 180.0° |
| CAS | CAK | CAI | CAJ | 1.7° | 0.5° |
| CAS | CAK | CAI | H12 | 180.0° | 179.7° |
| CAK | CAS | NAO | H9 | 70.8° | 145.4° |
| CAS | CAK | CAI | H11 | 178.3° | 179.7° |
| CAJ | CAI | CAK | H11 | 180.0° | 179.7° |
| CAJ | CAI | CAK | H12 | 178.3° | 179.7° |
| CAK | CAI | CAJ | H10 | 178.5° | 179.8° |
| H3 | CAM | CAH | H4 | 2.8° | 0.0° |
| H4 | CAH | CAG | H5 | 0.9° | 0.0° |
| H5 | CAG | CAL | H6 | 0.5° | 0.3° |
| H10 | CAJ | CAI | H11 | 1.6° | 0.0° |
| H11 | CAI | CAK | H12 | 1.7° | 0.0° |
