HW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| O4 | C4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.58Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.50Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.61Å | |
| C1 | O1 | sing | 1.43Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.48Å | |
| O1 | CAG | sing | 1.36Å | 1.34Å | |
| OAS | CAR | doub | 1.22Å | 1.22Å | |
| CAR | CAG | sing | 1.42Å | 1.40Å | |
| CAR | CAQ | sing | 1.47Å | 1.39Å | |
| CAG | CAH | doub | 1.36Å | 1.39Å | |
| OAP | CAO | sing | 1.36Å | 1.36Å | |
| OAZ | CAY | sing | 1.36Å | 1.37Å | |
| CBA | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAT | sing | 1.40Å | 1.41Å | Aromatic |
| CAY | CAW | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAT | sing | 1.47Å | 1.44Å | |
| CAH | OAI | sing | 1.34Å | 1.39Å | |
| CAQ | CAO | doub | 1.40Å | 1.41Å | Aromatic |
| CAQ | CAJ | sing | 1.41Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.40Å | 1.38Å | Aromatic |
| CAW | OAX | sing | 1.36Å | 1.34Å | |
| CAW | CAV | doub | 1.39Å | 1.37Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| OAI | CAJ | sing | 1.35Å | 1.38Å | |
| CAJ | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | OAM | sing | 1.36Å | 1.37Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| CBA | H6 | sing | 1.08Å | 1.08Å | |
| OAZ | H7 | sing | 0.97Å | 0.95Å | |
| OAX | H8 | sing | 0.97Å | 0.95Å | |
| CAV | H9 | sing | 1.08Å | 1.08Å | |
| CAU | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| OAM | H12 | sing | 0.97Å | 0.95Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| OAP | H14 | sing | 0.97Å | 0.95Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| O6 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 110.3° | 109.4° |
| O6 | C6 | H3 | 109.3° | 109.5° |
| O6 | C6 | H4 | 109.3° | 109.5° |
| C6 | O6 | H16 | 109.5° | 114.0° |
| C6 | C5 | C4 | 103.8° | 109.5° |
| C6 | C5 | O5 | 116.8° | 109.5° |
| C6 | C5 | H2 | 109.1° | 109.5° |
| C5 | C6 | H3 | 109.3° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| O4 | C4 | C5 | 105.4° | 109.5° |
| O4 | C4 | C3 | 112.0° | 109.5° |
| O4 | C4 | H1 | 109.4° | 109.5° |
| C4 | O4 | H17 | 109.5° | 114.0° |
| C5 | C4 | C3 | 113.6° | 109.2° |
| C4 | C5 | O5 | 108.2° | 109.4° |
| C5 | C4 | H1 | 108.7° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.4° |
| C4 | C3 | O3 | 108.0° | 109.6° |
| C4 | C3 | C2 | 116.8° | 109.0° |
| C3 | C4 | H1 | 107.8° | 109.5° |
| C4 | C3 | H5 | 107.6° | 109.5° |
| C5 | O5 | C1 | 110.2° | 114.1° |
| O5 | C5 | H2 | 109.5° | 109.5° |
| O5 | C1 | C2 | 109.1° | 109.4° |
| O5 | C1 | O1 | 113.5° | 109.5° |
| O5 | C1 | H15 | 106.2° | 109.5° |
| O3 | C3 | C2 | 107.0° | 109.6° |
| O3 | C3 | H5 | 109.4° | 109.6° |
| C3 | O3 | H18 | 109.5° | 114.0° |
| C3 | C2 | C1 | 112.9° | 109.2° |
| C3 | C2 | O2 | 106.3° | 109.5° |
| C2 | C3 | H5 | 108.0° | 109.5° |
| C3 | C2 | H19 | 107.5° | 109.5° |
| C2 | C1 | O1 | 116.2° | 109.4° |
| C1 | C2 | O2 | 114.6° | 109.6° |
| C2 | C1 | H15 | 105.1° | 109.4° |
| C1 | C2 | H19 | 106.9° | 109.5° |
| C1 | O1 | CAG | 108.9° | 117.0° |
| O1 | C1 | H15 | 105.8° | 109.5° |
| O2 | C2 | H19 | 108.4° | 109.6° |
| C2 | O2 | H20 | 109.5° | 114.0° |
| O1 | CAG | CAR | 116.2° | 120.3° |
| O1 | CAG | CAH | 119.7° | 120.3° |
| OAS | CAR | CAG | 120.3° | 121.3° |
| OAS | CAR | CAQ | 119.7° | 121.2° |
| CAG | CAR | CAQ | 119.8° | 117.4° |
| CAR | CAG | CAH | 123.0° | 119.5° |
| CAR | CAQ | CAO | 122.3° | 121.2° |
| CAR | CAQ | CAJ | 119.0° | 118.5° |
| CAG | CAH | CAT | 128.8° | 118.8° |
| CAG | CAH | OAI | 114.5° | 122.5° |
| OAP | CAO | CAQ | 117.4° | 120.3° |
| OAP | CAO | CAN | 120.6° | 120.2° |
| CAO | OAP | H14 | 109.5° | 114.0° |
| OAZ | CAY | CBA | 125.0° | 120.1° |
| OAZ | CAY | CAW | 116.1° | 120.0° |
| CAY | OAZ | H7 | 109.5° | 114.0° |
| CAY | CBA | CAT | 120.8° | 119.9° |
| CBA | CAY | CAW | 118.7° | 120.0° |
| CAY | CBA | H6 | 119.6° | 120.1° |
| CBA | CAT | CAH | 123.4° | 120.1° |
| CBA | CAT | CAU | 118.3° | 119.8° |
| CAT | CBA | H6 | 119.6° | 120.1° |
| CAY | CAW | OAX | 118.0° | 119.9° |
| CAY | CAW | CAV | 121.3° | 120.1° |
| CAT | CAH | OAI | 116.7° | 118.8° |
| CAH | CAT | CAU | 117.7° | 120.1° |
| CAH | OAI | CAJ | 124.8° | 122.3° |
| CAO | CAQ | CAJ | 118.7° | 120.3° |
| CAQ | CAO | CAN | 122.0° | 119.5° |
| CAQ | CAJ | OAI | 118.7° | 119.8° |
| CAQ | CAJ | CAK | 119.5° | 119.4° |
| CAO | CAN | CAL | 119.1° | 120.2° |
| CAO | CAN | H13 | 120.5° | 120.0° |
| CAT | CAU | CAV | 120.9° | 120.0° |
| CAT | CAU | H10 | 119.5° | 120.0° |
| OAX | CAW | CAV | 120.7° | 120.0° |
| CAW | OAX | H8 | 109.5° | 114.0° |
| CAW | CAV | CAU | 119.6° | 120.2° |
| CAW | CAV | H9 | 120.2° | 119.9° |
| CAU | CAV | H9 | 120.2° | 119.9° |
| CAV | CAU | H10 | 119.6° | 120.0° |
| OAI | CAJ | CAK | 121.7° | 120.8° |
| CAJ | CAK | CAL | 121.1° | 120.0° |
| CAJ | CAK | H11 | 119.5° | 120.0° |
| CAN | CAL | CAK | 119.7° | 120.6° |
| CAN | CAL | OAM | 119.5° | 119.7° |
| CAL | CAN | H13 | 120.5° | 119.9° |
| CAK | CAL | OAM | 120.9° | 119.7° |
| CAL | CAK | H11 | 119.5° | 120.0° |
| CAL | OAM | H12 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H3 | 120.1° | 120.0° |
| O6 | C6 | C5 | H4 | 120.1° | 120.0° |
| O6 | C6 | C5 | C4 | 122.8° | 175.0° |
| O6 | C6 | C5 | O5 | 118.3° | 65.1° |
| O6 | C6 | C5 | H2 | 6.5° | 55.0° |
| O6 | C6 | H3 | H4 | 119.6° | 120.0° |
| C6 | C5 | C4 | O4 | 58.7° | 62.4° |
| C6 | C5 | C4 | O5 | 124.7° | 120.0° |
| C6 | C5 | C4 | H2 | 116.3° | 120.0° |
| C6 | C5 | C4 | C3 | 178.4° | 177.6° |
| C6 | C5 | O5 | H2 | 124.5° | 120.1° |
| C6 | C5 | O5 | C1 | 171.2° | 178.8° |
| C6 | C5 | C4 | H1 | 58.5° | 57.7° |
| C5 | C6 | H3 | H4 | 119.7° | 120.0° |
| C5 | C6 | O6 | H16 | 180.0° | 179.9° |
| O4 | C4 | C5 | C3 | 122.9° | 119.9° |
| O4 | C4 | C5 | H1 | 117.1° | 120.2° |
| O4 | C4 | C3 | H1 | 120.3° | 120.1° |
| O4 | C4 | C5 | O5 | 176.6° | 177.5° |
| O4 | C4 | C3 | O3 | 85.6° | 63.2° |
| O4 | C4 | C3 | C2 | 153.9° | 176.9° |
| O4 | C4 | C5 | H2 | 57.6° | 57.6° |
| O4 | C4 | C3 | H5 | 32.4° | 57.1° |
| C5 | C4 | C3 | H1 | 120.5° | 119.9° |
| C4 | C5 | O5 | H2 | 118.9° | 119.9° |
| C4 | C5 | O5 | C1 | 72.2° | 61.2° |
| C5 | C4 | C3 | O3 | 155.1° | 176.8° |
| C5 | C4 | C3 | C2 | 34.6° | 56.9° |
| C4 | C5 | C6 | H3 | 117.1° | 55.0° |
| C4 | C5 | C6 | H4 | 2.7° | 65.0° |
| C5 | C4 | C3 | H5 | 86.9° | 62.9° |
| C5 | C4 | O4 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | O5 | 53.7° | 57.6° |
| C4 | C3 | O3 | C2 | 126.5° | 119.6° |
| C4 | C3 | O3 | H5 | 116.8° | 120.2° |
| C4 | C3 | C2 | H5 | 121.3° | 119.8° |
| C4 | C3 | C2 | C1 | 29.0° | 56.9° |
| C4 | C3 | C2 | O2 | 155.4° | 176.9° |
| C3 | C4 | C5 | H2 | 65.3° | 62.4° |
| C3 | C4 | O4 | H17 | 56.0° | 60.3° |
| C4 | C3 | O3 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | H19 | 88.6° | 62.9° |
| C5 | O5 | C1 | C2 | 66.3° | 61.2° |
| C5 | O5 | C1 | O1 | 162.4° | 178.9° |
| O5 | C5 | C4 | H1 | 66.2° | 62.3° |
| O5 | C5 | C6 | H3 | 1.9° | 174.9° |
| O5 | C5 | C6 | H4 | 121.6° | 54.9° |
| C5 | O5 | C1 | H15 | 46.5° | 58.8° |
| O5 | C1 | C2 | C3 | 43.4° | 57.6° |
| O5 | C1 | C2 | O1 | 129.9° | 120.0° |
| O5 | C1 | C2 | H15 | 113.6° | 120.0° |
| O5 | C1 | O1 | H15 | 116.1° | 120.1° |
| O5 | C1 | C2 | O2 | 165.3° | 177.5° |
| O5 | C1 | O1 | CAG | 155.7° | 71.0° |
| C1 | O5 | C5 | H2 | 46.7° | 58.7° |
| O5 | C1 | C2 | H19 | 74.6° | 62.2° |
| O3 | C3 | C2 | H5 | 117.6° | 120.3° |
| O3 | C3 | C2 | C1 | 150.0° | 176.8° |
| O3 | C3 | C2 | O2 | 83.5° | 63.2° |
| O3 | C3 | C4 | H1 | 34.7° | 56.9° |
| O3 | C3 | C2 | H19 | 32.4° | 57.0° |
| C3 | C2 | C1 | O2 | 121.9° | 119.9° |
| C3 | C2 | C1 | H19 | 118.0° | 119.9° |
| C3 | C2 | C1 | O1 | 173.3° | 177.6° |
| C3 | C2 | O2 | H19 | 115.3° | 120.1° |
| C2 | C3 | C4 | H1 | 85.8° | 63.0° |
| C3 | C2 | C1 | H15 | 70.2° | 62.4° |
| C2 | C3 | O3 | H18 | 53.5° | 60.4° |
| C3 | C2 | O2 | H20 | 180.0° | 180.0° |
| C2 | C1 | O1 | H15 | 116.2° | 120.0° |
| C1 | C2 | O2 | H19 | 119.3° | 120.2° |
| C2 | C1 | O1 | CAG | 27.9° | 169.1° |
| C1 | C2 | C3 | H5 | 92.3° | 62.9° |
| C1 | C2 | O2 | H20 | 54.6° | 60.3° |
| O1 | C1 | C2 | O2 | 64.9° | 62.5° |
| C1 | O1 | CAG | CAR | 96.0° | 65.4° |
| C1 | O1 | CAG | CAH | 72.9° | 114.0° |
| O1 | C1 | C2 | H19 | 55.3° | 57.7° |
| O2 | C2 | C3 | H5 | 34.1° | 57.1° |
| O2 | C2 | C1 | H15 | 51.7° | 57.5° |
| O1 | CAG | CAR | OAS | 5.6° | 0.5° |
| O1 | CAG | CAR | CAH | 168.5° | 179.5° |
| O1 | CAG | CAR | CAQ | 169.8° | 180.0° |
| O1 | CAG | CAH | CAT | 13.2° | 0.3° |
| O1 | CAG | CAH | OAI | 165.9° | 180.0° |
| CAG | O1 | C1 | H15 | 88.2° | 49.1° |
| OAS | CAR | CAG | CAQ | 175.4° | 179.5° |
| OAS | CAR | CAG | CAH | 174.1° | 180.0° |
| OAS | CAR | CAQ | CAO | 7.7° | 0.2° |
| OAS | CAR | CAQ | CAJ | 172.1° | 179.8° |
| CAR | CAG | CAH | CAT | 178.7° | 179.7° |
| CAR | CAG | CAH | OAI | 2.2° | 0.6° |
| CAG | CAR | CAQ | CAO | 176.9° | 179.7° |
| CAG | CAR | CAQ | CAJ | 3.4° | 0.3° |
| CAQ | CAR | CAG | CAH | 1.3° | 0.6° |
| CAR | CAQ | CAO | OAP | 0.7° | 0.0° |
| CAR | CAQ | CAO | CAJ | 179.7° | 180.0° |
| CAR | CAQ | CAO | CAN | 179.9° | 180.0° |
| CAR | CAQ | CAJ | OAI | 1.8° | 0.0° |
| CAR | CAQ | CAJ | CAK | 179.4° | 179.9° |
| CAG | CAH | CAT | CBA | 28.7° | 48.0° |
| CAG | CAH | CAT | OAI | 179.1° | 179.7° |
| CAG | CAH | CAT | CAU | 160.4° | 132.0° |
| CAG | CAH | OAI | CAJ | 3.9° | 0.3° |
| OAP | CAO | CAQ | CAN | 179.4° | 180.0° |
| OAP | CAO | CAQ | CAJ | 179.6° | 180.0° |
| OAP | CAO | CAN | CAL | 179.7° | 180.0° |
| OAP | CAO | CAN | H13 | 0.3° | 0.0° |
| OAZ | CAY | CBA | CAW | 176.1° | 180.0° |
| OAZ | CAY | CBA | CAT | 176.2° | 180.0° |
| OAZ | CAY | CAW | OAX | 2.3° | 0.0° |
| OAZ | CAY | CAW | CAV | 179.7° | 180.0° |
| OAZ | CAY | CBA | H6 | 3.8° | 0.3° |
| CAY | CBA | CAT | H6 | 180.0° | 179.7° |
| CAY | CBA | CAT | CAH | 179.3° | 180.0° |
| CAY | CBA | CAT | CAU | 8.5° | 0.0° |
| CBA | CAY | CAW | OAX | 178.7° | 179.9° |
| CBA | CAY | CAW | CAV | 3.9° | 0.0° |
| CBA | CAY | OAZ | H7 | 180.0° | 90.0° |
| CAT | CBA | CAY | CAW | 7.7° | 0.0° |
| CBA | CAT | CAH | CAU | 170.9° | 180.0° |
| CBA | CAT | CAH | OAI | 152.2° | 131.7° |
| CBA | CAT | CAU | CAV | 5.3° | 0.0° |
| CBA | CAT | CAU | H10 | 174.7° | 180.0° |
| CAY | CAW | OAX | CAV | 177.4° | 179.9° |
| CAY | CAW | CAV | CAU | 0.9° | 0.0° |
| CAW | CAY | CBA | H6 | 172.3° | 179.7° |
| CAW | CAY | OAZ | H7 | 3.9° | 90.0° |
| CAY | CAW | OAX | H8 | 180.0° | 90.0° |
| CAY | CAW | CAV | H9 | 179.1° | 180.0° |
| CAH | CAT | CAU | CAV | 176.7° | 180.0° |
| CAT | CAH | OAI | CAJ | 176.8° | 180.0° |
| CAH | CAT | CBA | H6 | 0.7° | 0.3° |
| CAH | CAT | CAU | H10 | 3.3° | 0.0° |
| CAH | OAI | CAJ | CAQ | 2.1° | 0.0° |
| OAI | CAH | CAT | CAU | 18.7° | 48.3° |
| CAH | OAI | CAJ | CAK | 176.8° | 179.9° |
| CAO | CAQ | CAJ | OAI | 178.5° | 180.0° |
| CAO | CAQ | CAJ | CAK | 0.4° | 0.1° |
| CAQ | CAO | CAN | CAL | 0.3° | 0.0° |
| CAQ | CAO | CAN | H13 | 179.7° | 180.0° |
| CAQ | CAO | OAP | H14 | 3.9° | 90.0° |
| CAJ | CAQ | CAO | CAN | 0.2° | 0.0° |
| CAQ | CAJ | OAI | CAK | 178.8° | 179.9° |
| CAQ | CAJ | CAK | CAL | 0.8° | 0.1° |
| CAQ | CAJ | CAK | H11 | 179.2° | 180.0° |
| CAO | CAN | CAL | H13 | 180.0° | 180.0° |
| CAO | CAN | CAL | CAK | 0.1° | 0.0° |
| CAO | CAN | CAL | OAM | 179.2° | 180.0° |
| CAN | CAO | OAP | H14 | 176.7° | 90.0° |
| CAT | CAU | CAV | CAW | 1.7° | 0.0° |
| CAT | CAU | CAV | H10 | 180.0° | 180.0° |
| CAU | CAT | CBA | H6 | 171.6° | 179.7° |
| CAT | CAU | CAV | H9 | 178.4° | 180.0° |
| OAX | CAW | CAV | CAU | 178.2° | 179.9° |
| OAX | CAW | CAV | H9 | 1.8° | 0.1° |
| CAW | CAV | CAU | H9 | 180.0° | 180.0° |
| CAV | CAW | OAX | H8 | 2.6° | 90.0° |
| CAW | CAV | CAU | H10 | 178.3° | 180.0° |
| OAI | CAJ | CAK | CAL | 178.0° | 180.0° |
| OAI | CAJ | CAK | H11 | 2.0° | 0.1° |
| CAJ | CAK | CAL | CAN | 0.7° | 0.1° |
| CAJ | CAK | CAL | H11 | 180.0° | 179.9° |
| CAJ | CAK | CAL | OAM | 179.8° | 180.0° |
| CAN | CAL | CAK | OAM | 179.1° | 180.0° |
| CAN | CAL | CAK | H11 | 179.3° | 180.0° |
| CAN | CAL | OAM | H12 | 180.0° | 89.9° |
| CAK | CAL | OAM | H12 | 0.9° | 90.0° |
| CAK | CAL | CAN | H13 | 179.9° | 180.0° |
| OAM | CAL | CAK | H11 | 0.2° | 0.1° |
| OAM | CAL | CAN | H13 | 0.8° | 0.0° |
| H1 | C4 | C5 | H2 | 174.7° | 177.7° |
| H1 | C4 | C3 | H5 | 152.7° | 177.2° |
| H1 | C4 | O4 | H17 | 63.4° | 59.8° |
| H2 | C5 | C6 | H3 | 126.6° | 65.0° |
| H2 | C5 | C6 | H4 | 113.6° | 175.0° |
| H3 | C6 | O6 | H16 | 59.9° | 60.0° |
| H4 | C6 | O6 | H16 | 59.9° | 60.0° |
| H5 | C3 | O3 | H18 | 63.2° | 59.8° |
| H5 | C3 | C2 | H19 | 150.1° | 177.3° |
| H9 | CAV | CAU | H10 | 1.6° | 0.0° |
| H15 | C1 | C2 | H19 | 171.9° | 177.7° |
| H19 | C2 | O2 | H20 | 64.7° | 59.8° |
