7KP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| OBA | CAI | sing | 1.36Å | 1.35Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| CAH | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| O1 | CAG | sing | 1.36Å | 1.36Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| CAG | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| CAJ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAM | sing | 1.47Å | 1.39Å | |
| CAM | CAN | doub | 1.34Å | 1.53Å | |
| CAN | CAT | sing | 1.47Å | 1.39Å | |
| CAS | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | OBB | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAP | H16 | sing | 1.08Å | 1.08Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å | |
| OBA | H23 | sing | 0.97Å | 0.95Å | |
| OBB | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 109.6° | 109.5° |
| O2 | C2 | C3 | 110.0° | 109.5° |
| O2 | C2 | H2 | 110.7° | 109.6° |
| C2 | O2 | H19 | 109.5° | 114.0° |
| C1 | C2 | C3 | 107.6° | 109.1° |
| C2 | C1 | O5 | 109.9° | 109.4° |
| C2 | C1 | O1 | 108.6° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.6° |
| C2 | C3 | O3 | 110.6° | 109.5° |
| C2 | C3 | C4 | 108.0° | 109.0° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| O3 | C3 | C4 | 109.8° | 109.6° |
| O3 | C3 | H3 | 110.1° | 109.7° |
| C3 | O3 | H20 | 109.5° | 114.0° |
| O5 | C1 | O1 | 108.0° | 109.5° |
| C1 | O5 | C5 | 109.8° | 114.0° |
| O5 | C1 | H1 | 110.4° | 109.4° |
| C1 | O1 | CAG | 111.2° | 117.0° |
| O1 | C1 | H1 | 110.5° | 109.5° |
| OBA | CAI | CAH | 120.6° | 120.0° |
| OBA | CAI | CAJ | 119.4° | 119.9° |
| CAI | OBA | H23 | 109.5° | 114.0° |
| C3 | C4 | C5 | 109.5° | 109.2° |
| C3 | C4 | O4 | 109.0° | 109.5° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| O5 | C5 | C4 | 110.5° | 109.4° |
| O5 | C5 | C6 | 109.8° | 109.5° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| CAI | CAH | CAG | 119.7° | 120.2° |
| CAH | CAI | CAJ | 120.0° | 120.2° |
| CAI | CAH | H8 | 120.1° | 119.9° |
| CAH | CAG | O1 | 120.1° | 119.9° |
| CAH | CAG | CAL | 120.5° | 120.1° |
| CAG | CAH | H8 | 120.2° | 119.9° |
| CAI | CAJ | CAK | 120.2° | 119.8° |
| CAI | CAJ | H9 | 119.9° | 120.1° |
| C5 | C4 | O4 | 109.3° | 109.6° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| O4 | C4 | H4 | 110.5° | 109.6° |
| C4 | O4 | H21 | 109.5° | 114.0° |
| O1 | CAG | CAL | 119.4° | 120.0° |
| O6 | C6 | C5 | 110.2° | 109.5° |
| O6 | C6 | H6 | 109.3° | 109.5° |
| O6 | C6 | H7 | 109.3° | 109.4° |
| C6 | O6 | H22 | 109.5° | 113.9° |
| CAG | CAL | CAK | 119.2° | 119.9° |
| CAG | CAL | H10 | 120.4° | 120.0° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C5 | C6 | H7 | 109.3° | 109.4° |
| CAJ | CAK | CAL | 120.3° | 119.8° |
| CAJ | CAK | CAM | 116.8° | 120.0° |
| CAK | CAJ | H9 | 119.8° | 120.1° |
| CAL | CAK | CAM | 122.8° | 120.1° |
| CAK | CAL | H10 | 120.4° | 120.1° |
| CAK | CAM | CAN | 120.2° | 120.0° |
| CAK | CAM | H11 | 119.9° | 120.0° |
| CAM | CAN | CAT | 108.4° | 120.0° |
| CAN | CAM | H11 | 119.9° | 120.0° |
| CAM | CAN | H13 | 125.8° | 120.0° |
| CAN | CAT | CAS | 116.3° | 120.1° |
| CAN | CAT | CAO | 123.5° | 120.1° |
| CAT | CAN | H13 | 125.8° | 120.0° |
| CAT | CAS | CAR | 121.1° | 119.9° |
| CAS | CAT | CAO | 120.2° | 119.8° |
| CAT | CAS | H18 | 119.4° | 120.1° |
| CAS | CAR | CAQ | 119.0° | 120.1° |
| CAS | CAR | H17 | 120.5° | 119.9° |
| CAR | CAS | H18 | 119.5° | 120.0° |
| CAT | CAO | CAP | 118.8° | 119.9° |
| CAT | CAO | H15 | 120.6° | 120.1° |
| CAR | CAQ | CAP | 120.2° | 120.3° |
| CAR | CAQ | OBB | 118.9° | 119.8° |
| CAQ | CAR | H17 | 120.5° | 120.0° |
| CAO | CAP | CAQ | 120.7° | 120.1° |
| CAP | CAO | H15 | 120.6° | 120.0° |
| CAO | CAP | H16 | 119.7° | 120.0° |
| CAP | CAQ | OBB | 120.9° | 119.9° |
| CAQ | CAP | H16 | 119.6° | 119.9° |
| CAQ | OBB | H24 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 119.5° | 119.8° |
| O2 | C2 | C1 | H2 | 121.6° | 120.2° |
| O2 | C2 | C3 | H2 | 121.8° | 120.2° |
| O2 | C2 | C3 | O3 | 60.7° | 63.3° |
| O2 | C2 | C1 | O5 | 176.8° | 177.5° |
| O2 | C2 | C1 | O1 | 65.2° | 57.5° |
| O2 | C2 | C3 | C4 | 179.0° | 176.9° |
| O2 | C2 | C1 | H1 | 55.4° | 62.6° |
| O2 | C2 | C3 | H3 | 60.6° | 57.0° |
| C1 | C2 | C3 | H2 | 118.9° | 120.0° |
| C1 | C2 | C3 | O3 | 180.0° | 176.9° |
| C2 | C1 | O5 | O1 | 118.3° | 120.0° |
| C2 | C1 | O5 | H1 | 120.8° | 119.9° |
| C2 | C1 | O1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | C4 | 59.7° | 57.0° |
| C2 | C1 | O5 | C5 | 64.1° | 61.2° |
| C2 | C1 | O1 | CAG | 162.9° | 170.0° |
| C1 | C2 | C3 | H3 | 58.7° | 62.8° |
| C1 | C2 | O2 | H19 | 180.0° | 60.0° |
| C2 | C3 | O3 | C4 | 119.2° | 119.5° |
| C2 | C3 | O3 | H3 | 120.7° | 120.2° |
| C3 | C2 | C1 | O5 | 63.6° | 57.7° |
| C3 | C2 | C1 | O1 | 54.3° | 62.4° |
| C2 | C3 | C4 | H3 | 118.5° | 119.8° |
| C2 | C3 | C4 | C5 | 57.4° | 56.9° |
| C2 | C3 | C4 | O4 | 176.9° | 176.9° |
| C3 | C2 | C1 | H1 | 174.9° | 177.6° |
| C2 | C3 | C4 | H4 | 62.3° | 62.9° |
| C3 | C2 | O2 | H19 | 62.0° | 179.7° |
| C2 | C3 | O3 | H20 | 180.0° | 60.0° |
| O3 | C3 | C4 | H3 | 120.8° | 120.3° |
| O3 | C3 | C4 | C5 | 178.1° | 176.8° |
| O3 | C3 | C4 | O4 | 62.4° | 63.2° |
| O3 | C3 | C2 | H2 | 61.1° | 56.9° |
| O3 | C3 | C4 | H4 | 58.5° | 56.9° |
| O5 | C1 | O1 | H1 | 120.9° | 120.0° |
| C1 | O5 | C5 | C4 | 60.6° | 61.2° |
| O5 | C1 | O1 | CAG | 77.9° | 70.0° |
| C1 | O5 | C5 | C6 | 178.1° | 178.8° |
| O5 | C1 | C2 | H2 | 55.2° | 62.3° |
| C1 | O5 | C5 | H5 | 59.0° | 58.8° |
| O1 | C1 | O5 | C5 | 54.3° | 58.8° |
| C1 | O1 | CAG | CAH | 12.1° | 0.3° |
| C1 | O1 | CAG | CAL | 168.2° | 180.0° |
| O1 | C1 | C2 | H2 | 173.2° | 177.7° |
| OBA | CAI | CAH | CAJ | 179.2° | 179.9° |
| OBA | CAI | CAH | CAG | 179.6° | 180.0° |
| OBA | CAI | CAJ | CAK | 179.9° | 180.0° |
| OBA | CAI | CAH | H8 | 0.4° | 0.0° |
| OBA | CAI | CAJ | H9 | 0.1° | 0.0° |
| C3 | C4 | C5 | O5 | 57.9° | 57.6° |
| C3 | C4 | C5 | O4 | 119.3° | 119.9° |
| C3 | C4 | C5 | H4 | 119.7° | 119.9° |
| C3 | C4 | O4 | H4 | 120.2° | 120.1° |
| C3 | C4 | C5 | C6 | 179.1° | 177.6° |
| C4 | C3 | C2 | H2 | 59.1° | 63.0° |
| C3 | C4 | C5 | H5 | 62.5° | 62.4° |
| C4 | C3 | O3 | H20 | 60.8° | 179.6° |
| C3 | C4 | O4 | H21 | 180.0° | 60.0° |
| O5 | C5 | C4 | C6 | 121.3° | 120.0° |
| O5 | C5 | C4 | H5 | 120.3° | 120.0° |
| O5 | C5 | C4 | O4 | 177.2° | 177.6° |
| O5 | C5 | C6 | O6 | 61.9° | 65.0° |
| O5 | C5 | C6 | H5 | 119.8° | 120.1° |
| C5 | O5 | C1 | H1 | 175.2° | 178.8° |
| O5 | C5 | C4 | H4 | 61.8° | 62.3° |
| O5 | C5 | C6 | H6 | 178.0° | 174.9° |
| O5 | C5 | C6 | H7 | 58.2° | 54.9° |
| CAI | CAH | CAG | H8 | 180.0° | 179.9° |
| CAI | CAH | CAG | O1 | 180.0° | 179.7° |
| CAI | CAH | CAG | CAL | 0.2° | 0.1° |
| CAH | CAI | CAJ | CAK | 0.7° | 0.0° |
| CAH | CAI | CAJ | H9 | 179.3° | 179.9° |
| CAH | CAI | OBA | H23 | 180.0° | 90.0° |
| CAG | CAH | CAI | CAJ | 0.4° | 0.0° |
| CAH | CAG | O1 | CAL | 179.7° | 179.6° |
| CAH | CAG | CAL | CAK | 0.3° | 0.1° |
| CAH | CAG | CAL | H10 | 179.7° | 180.0° |
| CAI | CAJ | CAK | H9 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.8° | 0.0° |
| CAI | CAJ | CAK | CAM | 179.8° | 179.9° |
| CAJ | CAI | CAH | H8 | 179.6° | 179.9° |
| CAJ | CAI | OBA | H23 | 0.8° | 90.0° |
| C5 | C4 | O4 | H4 | 120.2° | 120.1° |
| C4 | C5 | C6 | O6 | 59.9° | 175.0° |
| C4 | C5 | C6 | H5 | 118.5° | 120.0° |
| C5 | C4 | C3 | H3 | 61.1° | 62.9° |
| C4 | C5 | C6 | H6 | 60.3° | 54.9° |
| C4 | C5 | C6 | H7 | 180.0° | 65.1° |
| C5 | C4 | O4 | H21 | 60.3° | 179.7° |
| O4 | C4 | C5 | C6 | 61.5° | 62.4° |
| O4 | C4 | C3 | H3 | 58.4° | 57.1° |
| O4 | C4 | C5 | H5 | 56.9° | 57.5° |
| O1 | CAG | CAL | CAK | 179.9° | 179.8° |
| CAG | O1 | C1 | H1 | 43.0° | 50.0° |
| O1 | CAG | CAH | H8 | 0.0° | 0.4° |
| O1 | CAG | CAL | H10 | 0.0° | 0.4° |
| O6 | C6 | C5 | H6 | 120.1° | 120.1° |
| O6 | C6 | C5 | H7 | 120.1° | 119.9° |
| O6 | C6 | C5 | H5 | 178.3° | 55.0° |
| O6 | C6 | H6 | H7 | 119.7° | 120.0° |
| CAG | CAL | CAK | CAJ | 0.6° | 0.1° |
| CAG | CAL | CAK | H10 | 180.0° | 179.9° |
| CAG | CAL | CAK | CAM | 179.5° | 180.0° |
| CAL | CAG | CAH | H8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 59.5° | 57.7° |
| C5 | C6 | H6 | H7 | 119.6° | 120.0° |
| C5 | C6 | O6 | H22 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 178.9° | 179.9° |
| CAJ | CAK | CAM | CAN | 144.3° | 0.1° |
| CAJ | CAK | CAL | H10 | 179.4° | 180.0° |
| CAJ | CAK | CAM | H11 | 35.7° | 180.0° |
| CAL | CAK | CAM | CAN | 36.7° | 180.0° |
| CAL | CAK | CAJ | H9 | 179.2° | 180.0° |
| CAL | CAK | CAM | H11 | 143.3° | 0.1° |
| CAK | CAM | CAN | H11 | 180.0° | 179.9° |
| CAK | CAM | CAN | CAT | 179.1° | 180.0° |
| CAM | CAK | CAJ | H9 | 0.2° | 0.1° |
| CAM | CAK | CAL | H10 | 0.5° | 0.1° |
| CAK | CAM | CAN | H13 | 1.0° | 0.1° |
| CAM | CAN | CAT | H13 | 180.0° | 180.0° |
| CAM | CAN | CAT | CAS | 10.2° | 179.9° |
| CAM | CAN | CAT | CAO | 168.9° | 0.5° |
| CAN | CAT | CAS | CAO | 179.1° | 179.4° |
| CAN | CAT | CAS | CAR | 179.5° | 180.0° |
| CAN | CAT | CAO | CAP | 179.4° | 180.0° |
| CAT | CAN | CAM | H11 | 0.9° | 0.0° |
| CAN | CAT | CAO | H15 | 0.6° | 0.3° |
| CAN | CAT | CAS | H18 | 0.5° | 0.6° |
| CAT | CAS | CAR | H18 | 180.0° | 179.4° |
| CAT | CAS | CAR | CAQ | 0.2° | 0.3° |
| CAS | CAT | CAO | CAP | 0.3° | 0.6° |
| CAS | CAT | CAN | H13 | 169.7° | 0.0° |
| CAS | CAT | CAO | H15 | 179.7° | 179.7° |
| CAT | CAS | CAR | H17 | 179.8° | 179.7° |
| CAR | CAS | CAT | CAO | 0.4° | 0.6° |
| CAS | CAR | CAQ | H17 | 180.0° | 179.9° |
| CAS | CAR | CAQ | CAP | 0.0° | 0.0° |
| CAS | CAR | CAQ | OBB | 180.0° | 179.9° |
| CAT | CAO | CAP | H15 | 180.0° | 179.6° |
| CAT | CAO | CAP | CAQ | 0.0° | 0.3° |
| CAO | CAT | CAN | H13 | 11.1° | 179.4° |
| CAT | CAO | CAP | H16 | 180.0° | 179.7° |
| CAO | CAT | CAS | H18 | 179.6° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.1° | 0.0° |
| CAR | CAQ | CAP | OBB | 180.0° | 180.0° |
| CAR | CAQ | CAP | H16 | 179.8° | 180.0° |
| CAQ | CAR | CAS | H18 | 179.8° | 179.7° |
| CAR | CAQ | OBB | H24 | 180.0° | 90.0° |
| CAO | CAP | CAQ | H16 | 180.0° | 179.9° |
| CAO | CAP | CAQ | OBB | 179.9° | 179.9° |
| CAQ | CAP | CAO | H15 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H17 | 179.9° | 180.0° |
| CAP | CAQ | OBB | H24 | 0.0° | 90.0° |
| OBB | CAQ | CAP | H16 | 0.1° | 0.0° |
| OBB | CAQ | CAR | H17 | 0.1° | 0.0° |
| H1 | C1 | C2 | H2 | 66.2° | 57.7° |
| H2 | C2 | C3 | H3 | 177.6° | 177.2° |
| H2 | C2 | O2 | H19 | 59.1° | 60.2° |
| H3 | C3 | C4 | H4 | 179.3° | 177.2° |
| H3 | C3 | O3 | H20 | 59.3° | 60.2° |
| H4 | C4 | C5 | H5 | 177.8° | 177.7° |
| H4 | C4 | O4 | H21 | 59.8° | 60.1° |
| H5 | C5 | C6 | H6 | 58.2° | 65.1° |
| H5 | C5 | C6 | H7 | 61.6° | 174.9° |
| H6 | C6 | O6 | H22 | 59.9° | 60.0° |
| H7 | C6 | O6 | H22 | 59.9° | 60.1° |
| H11 | CAM | CAN | H13 | 179.1° | 180.0° |
| H15 | CAO | CAP | H16 | 0.0° | 0.1° |
| H17 | CAR | CAS | H18 | 0.2° | 0.3° |
