2OK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAR | sing | 1.51Å | 1.38Å | |
| CAR | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | CAJ | sing | 1.38Å | 1.42Å | Aromatic |
| OAO | CAT | sing | 1.36Å | 1.36Å | |
| OAO | CAA | sing | 1.43Å | 1.44Å | |
| CAI | CAU | sing | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAV | doub | 1.39Å | 1.43Å | Aromatic |
| CAE | CAT | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAF | sing | 1.39Å | 1.41Å | Aromatic |
| CAG | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.37Å | Aromatic |
| CAU | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAU | OAP | sing | 1.36Å | 1.36Å | |
| CAV | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | OAQ | sing | 1.36Å | 1.39Å | |
| CAX | CAH | sing | 1.39Å | 1.37Å | Aromatic |
| CAX | CAY | sing | 1.48Å | 1.37Å | |
| CAM | CAY | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAW | sing | 1.39Å | 1.37Å | Aromatic |
| OAP | CAB | sing | 1.43Å | 1.45Å | |
| CAY | NAN | sing | 1.33Å | 1.35Å | Aromatic |
| OAQ | CAW | sing | 1.36Å | 1.38Å | |
| CAW | CAK | doub | 1.39Å | 1.42Å | Aromatic |
| NAN | CAS | doub | 1.32Å | 1.34Å | Aromatic |
| CAK | CAS | sing | 1.38Å | 1.42Å | Aromatic |
| CAS | CAD | sing | 1.51Å | 1.41Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAD | H12 | sing | 1.09Å | 1.10Å | |
| CAD | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| CAA | H19 | sing | 1.09Å | 1.10Å | |
| CAF | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAR | CAI | 117.3° | 120.0° |
| CAC | CAR | CAJ | 123.3° | 119.9° |
| CAR | CAC | H6 | 109.5° | 109.5° |
| CAR | CAC | H7 | 109.5° | 109.5° |
| CAR | CAC | H8 | 109.5° | 109.5° |
| CAI | CAR | CAJ | 119.4° | 120.1° |
| CAR | CAI | CAU | 120.4° | 120.1° |
| CAR | CAI | H5 | 119.8° | 120.0° |
| CAR | CAJ | CAV | 119.4° | 120.1° |
| CAR | CAJ | H9 | 120.3° | 120.0° |
| CAT | OAO | CAA | 114.6° | 117.0° |
| OAO | CAT | CAE | 118.4° | 119.9° |
| OAO | CAT | CAF | 120.2° | 119.9° |
| OAO | CAA | H17 | 109.5° | 109.5° |
| OAO | CAA | H18 | 109.5° | 109.5° |
| OAO | CAA | H19 | 109.4° | 109.5° |
| CAI | CAU | CAL | 120.0° | 119.9° |
| CAI | CAU | OAP | 123.5° | 120.1° |
| CAU | CAI | H5 | 119.8° | 119.9° |
| CAJ | CAV | CAL | 119.3° | 119.9° |
| CAJ | CAV | OAQ | 125.0° | 120.1° |
| CAV | CAJ | H9 | 120.3° | 119.9° |
| CAT | CAE | CAG | 117.4° | 120.0° |
| CAE | CAT | CAF | 121.4° | 120.2° |
| CAT | CAE | H16 | 121.3° | 120.0° |
| CAE | CAG | CAX | 120.8° | 119.9° |
| CAE | CAG | H15 | 119.6° | 120.0° |
| CAG | CAE | H16 | 121.3° | 120.0° |
| CAT | CAF | CAH | 120.7° | 120.0° |
| CAT | CAF | H20 | 119.6° | 120.0° |
| CAG | CAX | CAH | 122.1° | 119.9° |
| CAG | CAX | CAY | 119.7° | 120.1° |
| CAX | CAG | H15 | 119.6° | 120.1° |
| CAF | CAH | CAX | 117.6° | 119.9° |
| CAH | CAF | H20 | 119.6° | 119.9° |
| CAF | CAH | H21 | 121.2° | 120.0° |
| CAL | CAU | OAP | 116.5° | 120.0° |
| CAU | CAL | CAV | 121.5° | 119.9° |
| CAU | CAL | H4 | 119.2° | 120.1° |
| CAU | OAP | CAB | 111.5° | 117.0° |
| CAL | CAV | OAQ | 115.6° | 120.0° |
| CAV | CAL | H4 | 119.2° | 120.1° |
| CAV | OAQ | CAW | 120.3° | 118.0° |
| CAH | CAX | CAY | 118.2° | 120.1° |
| CAX | CAH | H21 | 121.2° | 120.1° |
| CAX | CAY | CAM | 119.1° | 119.7° |
| CAX | CAY | NAN | 117.6° | 119.7° |
| CAY | CAM | CAW | 119.5° | 119.0° |
| CAM | CAY | NAN | 123.3° | 120.6° |
| CAY | CAM | H10 | 120.3° | 120.5° |
| CAM | CAW | OAQ | 114.9° | 120.8° |
| CAM | CAW | CAK | 116.7° | 118.4° |
| CAW | CAM | H10 | 120.2° | 120.5° |
| OAP | CAB | H1 | 109.5° | 109.4° |
| OAP | CAB | H2 | 109.5° | 109.5° |
| OAP | CAB | H3 | 109.5° | 109.5° |
| CAY | NAN | CAS | 120.8° | 121.7° |
| OAQ | CAW | CAK | 128.4° | 120.8° |
| CAW | CAK | CAS | 122.1° | 119.3° |
| CAW | CAK | H11 | 119.0° | 120.3° |
| NAN | CAS | CAK | 117.7° | 121.0° |
| NAN | CAS | CAD | 118.4° | 119.5° |
| CAK | CAS | CAD | 123.9° | 119.5° |
| CAS | CAK | H11 | 118.9° | 120.4° |
| CAS | CAD | H12 | 109.5° | 109.5° |
| CAS | CAD | H13 | 109.5° | 109.5° |
| CAS | CAD | H14 | 109.5° | 109.5° |
| H1 | CAB | H2 | 109.5° | 109.4° |
| H1 | CAB | H3 | 109.5° | 109.6° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H6 | CAC | H7 | 109.4° | 109.5° |
| H6 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.4° |
| H12 | CAD | H13 | 109.5° | 109.5° |
| H12 | CAD | H14 | 109.4° | 109.4° |
| H13 | CAD | H14 | 109.5° | 109.4° |
| H17 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H19 | 109.5° | 109.4° |
| H18 | CAA | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAR | CAI | CAJ | 179.2° | 179.9° |
| CAC | CAR | CAI | CAU | 179.9° | 179.9° |
| CAC | CAR | CAJ | CAV | 179.0° | 179.7° |
| CAC | CAR | CAI | H5 | 0.1° | 0.1° |
| CAR | CAC | H6 | H7 | 120.0° | 120.1° |
| CAR | CAC | H6 | H8 | 120.0° | 120.0° |
| CAR | CAC | H7 | H8 | 120.0° | 120.0° |
| CAC | CAR | CAJ | H9 | 1.0° | 0.1° |
| CAR | CAI | CAU | H5 | 180.0° | 179.9° |
| CAI | CAR | CAJ | CAV | 0.2° | 0.2° |
| CAR | CAI | CAU | CAL | 0.1° | 0.0° |
| CAR | CAI | CAU | OAP | 179.6° | 179.7° |
| CAI | CAR | CAC | H6 | 89.7° | 90.0° |
| CAI | CAR | CAC | H7 | 150.3° | 150.0° |
| CAI | CAR | CAC | H8 | 30.4° | 30.1° |
| CAI | CAR | CAJ | H9 | 179.8° | 180.0° |
| CAJ | CAR | CAI | CAU | 0.8° | 0.0° |
| CAR | CAJ | CAV | H9 | 180.0° | 179.8° |
| CAR | CAJ | CAV | CAL | 1.9° | 0.5° |
| CAR | CAJ | CAV | OAQ | 177.8° | 180.0° |
| CAJ | CAR | CAI | H5 | 179.2° | 180.0° |
| CAJ | CAR | CAC | H6 | 89.5° | 90.0° |
| CAJ | CAR | CAC | H7 | 30.5° | 30.1° |
| CAJ | CAR | CAC | H8 | 150.4° | 150.0° |
| OAO | CAT | CAE | CAF | 180.0° | 179.9° |
| OAO | CAT | CAE | CAG | 179.8° | 180.0° |
| OAO | CAT | CAF | CAH | 179.6° | 180.0° |
| OAO | CAT | CAE | H16 | 0.2° | 0.0° |
| CAT | OAO | CAA | H17 | 180.0° | 60.0° |
| CAT | OAO | CAA | H18 | 60.0° | 60.0° |
| CAT | OAO | CAA | H19 | 60.0° | 179.9° |
| OAO | CAT | CAF | H20 | 0.4° | 0.0° |
| CAA | OAO | CAT | CAE | 152.3° | 180.0° |
| CAA | OAO | CAT | CAF | 27.8° | 0.0° |
| OAO | CAA | H17 | H18 | 120.0° | 120.0° |
| OAO | CAA | H17 | H19 | 120.0° | 120.0° |
| OAO | CAA | H18 | H19 | 120.0° | 120.0° |
| CAI | CAU | CAL | OAP | 179.5° | 179.8° |
| CAI | CAU | CAL | CAV | 1.7° | 0.2° |
| CAI | CAU | OAP | CAB | 119.8° | 179.7° |
| CAI | CAU | CAL | H4 | 178.3° | 179.8° |
| CAJ | CAV | CAL | CAU | 2.7° | 0.5° |
| CAJ | CAV | CAL | OAQ | 176.2° | 179.5° |
| CAJ | CAV | OAQ | CAW | 120.2° | 67.5° |
| CAJ | CAV | CAL | H4 | 177.3° | 179.5° |
| CAT | CAE | CAG | H16 | 180.0° | 180.0° |
| CAT | CAE | CAG | CAX | 0.5° | 0.0° |
| CAE | CAT | CAF | CAH | 0.5° | 0.1° |
| CAT | CAE | CAG | H15 | 179.5° | 180.0° |
| CAE | CAT | CAF | H20 | 179.5° | 180.0° |
| CAG | CAE | CAT | CAF | 0.2° | 0.0° |
| CAE | CAG | CAX | H15 | 180.0° | 180.0° |
| CAE | CAG | CAX | CAH | 0.2° | 0.0° |
| CAE | CAG | CAX | CAY | 177.6° | 179.7° |
| CAT | CAF | CAH | H20 | 180.0° | 180.0° |
| CAT | CAF | CAH | CAX | 0.8° | 0.0° |
| CAF | CAT | CAE | H16 | 179.8° | 179.9° |
| CAT | CAF | CAH | H21 | 179.3° | 179.7° |
| CAG | CAX | CAH | CAF | 0.4° | 0.0° |
| CAG | CAX | CAH | CAY | 177.8° | 179.7° |
| CAG | CAX | CAY | CAM | 130.4° | 0.3° |
| CAG | CAX | CAY | NAN | 51.8° | 179.7° |
| CAX | CAG | CAE | H16 | 179.5° | 180.0° |
| CAG | CAX | CAH | H21 | 179.6° | 179.7° |
| CAF | CAH | CAX | H21 | 180.0° | 179.7° |
| CAF | CAH | CAX | CAY | 178.3° | 179.7° |
| CAU | CAL | CAV | H4 | 180.0° | 180.0° |
| CAU | CAL | CAV | OAQ | 178.9° | 180.0° |
| CAL | CAU | OAP | CAB | 59.7° | 0.1° |
| CAL | CAU | CAI | H5 | 179.9° | 180.0° |
| OAP | CAU | CAL | CAV | 177.8° | 180.0° |
| CAU | OAP | CAB | H1 | 180.0° | 60.1° |
| CAU | OAP | CAB | H2 | 60.0° | 180.0° |
| CAU | OAP | CAB | H3 | 60.0° | 60.0° |
| OAP | CAU | CAL | H4 | 2.2° | 0.0° |
| OAP | CAU | CAI | H5 | 0.4° | 0.2° |
| CAL | CAV | OAQ | CAW | 63.8° | 113.0° |
| CAL | CAV | CAJ | H9 | 178.1° | 179.7° |
| CAV | OAQ | CAW | CAM | 114.0° | 173.6° |
| CAV | OAQ | CAW | CAK | 66.9° | 6.2° |
| OAQ | CAV | CAL | H4 | 1.1° | 0.0° |
| OAQ | CAV | CAJ | H9 | 2.2° | 0.2° |
| CAH | CAX | CAY | CAM | 51.7° | 180.0° |
| CAH | CAX | CAY | NAN | 126.1° | 0.0° |
| CAH | CAX | CAG | H15 | 179.8° | 180.0° |
| CAX | CAH | CAF | H20 | 179.2° | 180.0° |
| CAX | CAY | CAM | NAN | 177.6° | 180.0° |
| CAX | CAY | CAM | CAW | 179.7° | 180.0° |
| CAX | CAY | NAN | CAS | 179.9° | 179.7° |
| CAX | CAY | CAM | H10 | 0.4° | 0.0° |
| CAY | CAX | CAG | H15 | 2.4° | 0.3° |
| CAY | CAX | CAH | H21 | 1.8° | 0.0° |
| CAY | CAM | CAW | H10 | 180.0° | 180.0° |
| CAY | CAM | CAW | OAQ | 179.6° | 180.0° |
| CAY | CAM | CAW | CAK | 1.1° | 0.2° |
| CAM | CAY | NAN | CAS | 2.2° | 0.3° |
| CAW | CAM | CAY | NAN | 2.0° | 0.0° |
| CAM | CAW | OAQ | CAK | 179.1° | 179.8° |
| CAM | CAW | CAK | CAS | 0.6° | 0.2° |
| CAM | CAW | CAK | H11 | 179.4° | 179.7° |
| OAP | CAB | H1 | H2 | 120.0° | 119.9° |
| OAP | CAB | H1 | H3 | 120.0° | 120.0° |
| OAP | CAB | H2 | H3 | 120.0° | 120.0° |
| CAY | NAN | CAS | CAK | 1.5° | 0.3° |
| CAY | NAN | CAS | CAD | 179.6° | 179.8° |
| NAN | CAY | CAM | H10 | 178.0° | 180.0° |
| OAQ | CAW | CAK | CAS | 179.7° | 180.0° |
| OAQ | CAW | CAM | H10 | 0.3° | 0.0° |
| OAQ | CAW | CAK | H11 | 0.3° | 0.1° |
| CAW | CAK | CAS | NAN | 0.7° | 0.1° |
| CAW | CAK | CAS | H11 | 180.0° | 179.9° |
| CAW | CAK | CAS | CAD | 179.6° | 180.0° |
| CAK | CAW | CAM | H10 | 178.9° | 179.8° |
| NAN | CAS | CAK | CAD | 178.9° | 179.9° |
| NAN | CAS | CAK | H11 | 179.3° | 180.0° |
| NAN | CAS | CAD | H12 | 0.0° | 90.0° |
| NAN | CAS | CAD | H13 | 120.0° | 30.1° |
| NAN | CAS | CAD | H14 | 120.0° | 150.1° |
| CAK | CAS | CAD | H12 | 178.9° | 89.9° |
| CAK | CAS | CAD | H13 | 61.1° | 150.0° |
| CAK | CAS | CAD | H14 | 58.9° | 30.0° |
| CAD | CAS | CAK | H11 | 0.4° | 0.1° |
| CAS | CAD | H12 | H13 | 120.0° | 120.1° |
| CAS | CAD | H12 | H14 | 120.0° | 120.0° |
| CAS | CAD | H13 | H14 | 120.0° | 120.0° |
| H1 | CAB | H2 | H3 | 120.0° | 120.1° |
| H6 | CAC | H7 | H8 | 120.0° | 119.9° |
| H12 | CAD | H13 | H14 | 120.0° | 119.9° |
| H15 | CAG | CAE | H16 | 0.5° | 0.0° |
| H17 | CAA | H18 | H19 | 120.0° | 119.9° |
| H20 | CAF | CAH | H21 | 0.7° | 0.3° |
