CWI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | PBL | doub | 1.48Å | 1.61Å | |
| OAN | PBL | sing | 1.61Å | 1.62Å | |
| PBL | OAA | sing | 1.61Å | 1.48Å | |
| PBL | OAX | sing | 1.61Å | 1.62Å | |
| OAX | CAS | sing | 1.43Å | 1.43Å | |
| CAS | CBE | sing | 1.53Å | 1.54Å | |
| CBE | OAG | sing | 1.43Å | 1.44Å | |
| CBE | CBJ | sing | 1.53Å | 1.55Å | |
| CBJ | OAL | sing | 1.43Å | 1.44Å | |
| CBJ | CBF | sing | 1.53Å | 1.55Å | |
| CBF | OAH | sing | 1.43Å | 1.44Å | |
| CBF | CAU | sing | 1.53Å | 1.53Å | |
| CAU | OAZ | sing | 1.43Å | 1.44Å | |
| OAZ | PBN | sing | 1.61Å | 1.61Å | |
| PBN | OAQ | doub | 1.48Å | 1.60Å | |
| PBN | OAC | sing | 1.61Å | 1.48Å | |
| PBN | OBB | sing | 1.61Å | 1.60Å | |
| OBB | CAW | sing | 1.43Å | 1.43Å | |
| OAJ | CBH | sing | 1.43Å | 1.44Å | |
| CAW | CBH | sing | 1.53Å | 1.54Å | |
| CBH | CBK | sing | 1.53Å | 1.56Å | |
| CBK | OAM | sing | 1.43Å | 1.44Å | |
| CBK | CBG | sing | 1.53Å | 1.57Å | |
| CBG | OAI | sing | 1.43Å | 1.44Å | |
| CBG | CAV | sing | 1.53Å | 1.54Å | |
| CAV | OBA | sing | 1.43Å | 1.44Å | |
| OBA | PBM | sing | 1.61Å | 1.63Å | |
| PBM | OAP | doub | 1.48Å | 1.61Å | |
| PBM | OAY | sing | 1.61Å | 1.61Å | |
| PBM | OAB | sing | 1.61Å | 1.48Å | |
| OAN | H1 | sing | 0.97Å | 0.95Å | |
| OAA | H2 | sing | 0.97Å | 0.95Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CBE | H5 | sing | 1.09Å | 1.10Å | |
| OAG | H6 | sing | 0.97Å | 0.95Å | |
| CBJ | H7 | sing | 1.09Å | 1.10Å | |
| OAL | H8 | sing | 0.97Å | 0.95Å | |
| CBF | H9 | sing | 1.09Å | 1.10Å | |
| OAH | H10 | sing | 0.97Å | 0.95Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å | |
| CAW | H14 | sing | 1.09Å | 1.10Å | |
| CAW | H15 | sing | 1.09Å | 1.10Å | |
| CBH | H16 | sing | 1.09Å | 1.10Å | |
| OAJ | H17 | sing | 0.97Å | 0.95Å | |
| CBK | H18 | sing | 1.09Å | 1.10Å | |
| OAM | H19 | sing | 0.97Å | 0.95Å | |
| CBG | H20 | sing | 1.09Å | 1.10Å | |
| OAI | H21 | sing | 0.97Å | 0.95Å | |
| CAV | H22 | sing | 1.09Å | 1.10Å | |
| CAV | H23 | sing | 1.09Å | 1.10Å | |
| OAB | H24 | sing | 0.97Å | 0.95Å | |
| OAY | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | PBL | OAN | 105.3° | 109.5° |
| OAO | PBL | OAA | 112.4° | 109.5° |
| OAO | PBL | OAX | 106.3° | 109.4° |
| OAN | PBL | OAA | 111.2° | 109.5° |
| OAN | PBL | OAX | 108.6° | 109.5° |
| PBL | OAN | H1 | 109.5° | 114.0° |
| OAA | PBL | OAX | 112.5° | 109.5° |
| PBL | OAA | H2 | 109.5° | 114.0° |
| PBL | OAX | CAS | 123.0° | 123.0° |
| OAX | CAS | CBE | 109.8° | 109.5° |
| OAX | CAS | H3 | 109.4° | 109.4° |
| OAX | CAS | H4 | 109.4° | 109.4° |
| CAS | CBE | OAG | 108.5° | 109.5° |
| CAS | CBE | CBJ | 110.1° | 109.5° |
| CBE | CAS | H3 | 109.4° | 109.5° |
| CBE | CAS | H4 | 109.4° | 109.5° |
| CAS | CBE | H5 | 108.4° | 109.5° |
| OAG | CBE | CBJ | 111.7° | 109.5° |
| OAG | CBE | H5 | 109.8° | 109.5° |
| CBE | OAG | H6 | 109.5° | 114.0° |
| CBE | CBJ | OAL | 108.8° | 109.5° |
| CBE | CBJ | CBF | 111.5° | 109.5° |
| CBJ | CBE | H5 | 108.3° | 109.5° |
| CBE | CBJ | H7 | 108.0° | 109.5° |
| OAL | CBJ | CBF | 110.9° | 109.5° |
| OAL | CBJ | H7 | 109.5° | 109.5° |
| CBJ | OAL | H8 | 109.5° | 114.0° |
| CBJ | CBF | OAH | 108.8° | 109.5° |
| CBJ | CBF | CAU | 112.8° | 109.5° |
| CBF | CBJ | H7 | 108.0° | 109.4° |
| CBJ | CBF | H9 | 108.4° | 109.5° |
| OAH | CBF | CAU | 108.3° | 109.5° |
| OAH | CBF | H9 | 109.8° | 109.4° |
| CBF | OAH | H10 | 109.5° | 114.0° |
| CBF | CAU | OAZ | 106.2° | 109.5° |
| CAU | CBF | H9 | 108.7° | 109.5° |
| CBF | CAU | H11 | 110.3° | 109.5° |
| CBF | CAU | H12 | 110.3° | 109.5° |
| CAU | OAZ | PBN | 120.2° | 123.0° |
| OAZ | CAU | H11 | 110.3° | 109.5° |
| OAZ | CAU | H12 | 110.3° | 109.5° |
| OAZ | PBN | OAQ | 104.6° | 109.5° |
| OAZ | PBN | OAC | 111.1° | 109.5° |
| OAZ | PBN | OBB | 107.3° | 109.5° |
| OAQ | PBN | OAC | 114.1° | 109.5° |
| OAQ | PBN | OBB | 105.6° | 109.5° |
| OAC | PBN | OBB | 113.5° | 109.5° |
| PBN | OAC | H13 | 109.5° | 114.0° |
| PBN | OBB | CAW | 120.7° | 123.0° |
| OBB | CAW | CBH | 109.2° | 109.5° |
| OBB | CAW | H14 | 109.5° | 109.5° |
| OBB | CAW | H15 | 109.5° | 109.5° |
| OAJ | CBH | CAW | 108.7° | 109.5° |
| OAJ | CBH | CBK | 112.8° | 109.5° |
| OAJ | CBH | H16 | 108.5° | 109.4° |
| CBH | OAJ | H17 | 109.5° | 114.0° |
| CAW | CBH | CBK | 112.2° | 109.5° |
| CBH | CAW | H14 | 109.6° | 109.5° |
| CBH | CAW | H15 | 109.5° | 109.5° |
| CAW | CBH | H16 | 107.3° | 109.5° |
| CBH | CBK | OAM | 107.6° | 109.5° |
| CBH | CBK | CBG | 113.1° | 109.5° |
| CBK | CBH | H16 | 107.1° | 109.5° |
| CBH | CBK | H18 | 107.1° | 109.4° |
| OAM | CBK | CBG | 113.1° | 109.5° |
| OAM | CBK | H18 | 108.6° | 109.5° |
| CBK | OAM | H19 | 109.5° | 113.9° |
| CBK | CBG | OAI | 109.8° | 109.5° |
| CBK | CBG | CAV | 116.7° | 109.5° |
| CBG | CBK | H18 | 107.1° | 109.5° |
| CBK | CBG | H20 | 107.2° | 109.5° |
| OAI | CBG | CAV | 106.6° | 109.5° |
| OAI | CBG | H20 | 108.7° | 109.4° |
| CBG | OAI | H21 | 109.5° | 114.0° |
| CBG | CAV | OBA | 111.1° | 109.5° |
| CAV | CBG | H20 | 107.6° | 109.5° |
| CBG | CAV | H22 | 109.1° | 109.5° |
| CBG | CAV | H23 | 109.1° | 109.5° |
| CAV | OBA | PBM | 120.9° | 123.0° |
| OBA | CAV | H22 | 109.1° | 109.5° |
| OBA | CAV | H23 | 109.1° | 109.5° |
| OBA | PBM | OAP | 105.8° | 109.5° |
| OBA | PBM | OAY | 105.6° | 109.5° |
| OBA | PBM | OAB | 112.0° | 109.4° |
| OAP | PBM | OAY | 106.1° | 109.5° |
| OAP | PBM | OAB | 113.6° | 109.5° |
| OAY | PBM | OAB | 113.1° | 109.5° |
| PBM | OAY | H25 | 109.5° | 114.0° |
| PBM | OAB | H24 | 109.5° | 113.9° |
| H3 | CAS | H4 | 109.5° | 109.5° |
| H11 | CAU | H12 | 109.5° | 109.5° |
| H14 | CAW | H15 | 109.5° | 109.5° |
| H22 | CAV | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | PBL | OAN | OAA | 122.1° | 120.0° |
| OAO | PBL | OAN | OAX | 113.5° | 120.0° |
| OAO | PBL | OAA | OAX | 120.0° | 120.0° |
| OAO | PBL | OAX | CAS | 93.7° | 55.0° |
| OAO | PBL | OAN | H1 | 0.0° | 180.0° |
| OAO | PBL | OAA | H2 | 0.0° | 60.0° |
| OAN | PBL | OAA | OAX | 122.2° | 120.0° |
| OAN | PBL | OAX | CAS | 19.2° | 64.9° |
| OAN | PBL | OAA | H2 | 117.8° | 60.0° |
| OAA | PBL | OAX | CAS | 142.8° | 175.0° |
| OAA | PBL | OAN | H1 | 122.0° | 60.0° |
| PBL | OAX | CAS | CBE | 113.5° | 179.9° |
| OAX | PBL | OAN | H1 | 113.6° | 60.1° |
| OAX | PBL | OAA | H2 | 120.0° | 180.0° |
| PBL | OAX | CAS | H3 | 126.5° | 59.9° |
| PBL | OAX | CAS | H4 | 6.6° | 60.1° |
| OAX | CAS | CBE | H3 | 120.1° | 120.0° |
| OAX | CAS | CBE | H4 | 120.0° | 120.0° |
| OAX | CAS | CBE | OAG | 149.0° | 65.0° |
| OAX | CAS | CBE | CBJ | 88.4° | 175.0° |
| OAX | CAS | H3 | H4 | 119.8° | 120.0° |
| OAX | CAS | CBE | H5 | 29.9° | 55.0° |
| CAS | CBE | OAG | CBJ | 121.6° | 120.0° |
| CAS | CBE | OAG | H5 | 118.3° | 120.0° |
| CAS | CBE | CBJ | H5 | 118.4° | 120.0° |
| CAS | CBE | CBJ | OAL | 72.9° | 55.0° |
| CAS | CBE | CBJ | CBF | 164.4° | 175.0° |
| CBE | CAS | H3 | H4 | 119.9° | 120.1° |
| CAS | CBE | OAG | H6 | 180.0° | 59.9° |
| CAS | CBE | CBJ | H7 | 45.8° | 65.0° |
| OAG | CBE | CBJ | H5 | 121.0° | 120.0° |
| OAG | CBE | CBJ | OAL | 166.4° | 65.0° |
| OAG | CBE | CBJ | CBF | 43.8° | 55.0° |
| OAG | CBE | CAS | H3 | 90.9° | 175.0° |
| OAG | CBE | CAS | H4 | 29.0° | 55.0° |
| OAG | CBE | CBJ | H7 | 74.8° | 175.0° |
| CBE | CBJ | OAL | CBF | 123.0° | 120.0° |
| CBE | CBJ | OAL | H7 | 117.8° | 120.0° |
| CBE | CBJ | CBF | H7 | 118.6° | 120.0° |
| CBE | CBJ | CBF | OAH | 101.1° | 55.0° |
| CBE | CBJ | CBF | CAU | 138.6° | 175.0° |
| CBJ | CBE | CAS | H3 | 31.6° | 55.1° |
| CBJ | CBE | CAS | H4 | 151.6° | 65.0° |
| CBJ | CBE | OAG | H6 | 58.5° | 60.0° |
| CBE | CBJ | OAL | H8 | 180.0° | 60.0° |
| CBE | CBJ | CBF | H9 | 18.3° | 65.0° |
| OAL | CBJ | CBF | H7 | 120.0° | 120.0° |
| OAL | CBJ | CBF | OAH | 137.4° | 65.0° |
| OAL | CBJ | CBF | CAU | 17.2° | 55.0° |
| OAL | CBJ | CBE | H5 | 45.5° | 175.0° |
| OAL | CBJ | CBF | H9 | 103.2° | 175.0° |
| CBJ | CBF | OAH | CAU | 123.0° | 120.0° |
| CBJ | CBF | OAH | H9 | 118.5° | 120.0° |
| CBJ | CBF | CAU | H9 | 120.2° | 120.0° |
| CBJ | CBF | CAU | OAZ | 117.3° | 175.0° |
| CBF | CBJ | CBE | H5 | 77.2° | 65.0° |
| CBF | CBJ | OAL | H8 | 56.9° | 60.0° |
| CBJ | CBF | OAH | H10 | 180.0° | 60.0° |
| CBJ | CBF | CAU | H11 | 2.2° | 55.0° |
| CBJ | CBF | CAU | H12 | 123.2° | 65.0° |
| OAH | CBF | CAU | H9 | 119.3° | 120.0° |
| OAH | CBF | CAU | OAZ | 122.2° | 65.0° |
| OAH | CBF | CBJ | H7 | 17.4° | 175.0° |
| OAH | CBF | CAU | H11 | 118.3° | 175.0° |
| OAH | CBF | CAU | H12 | 2.7° | 55.0° |
| CBF | CAU | OAZ | H11 | 119.5° | 120.0° |
| CBF | CAU | OAZ | H12 | 119.5° | 120.0° |
| CBF | CAU | OAZ | PBN | 133.7° | 180.0° |
| CAU | CBF | CBJ | H7 | 102.8° | 65.0° |
| CAU | CBF | OAH | H10 | 57.1° | 60.0° |
| CBF | CAU | H11 | H12 | 121.5° | 120.0° |
| CAU | OAZ | PBN | OAQ | 148.7° | 55.0° |
| CAU | OAZ | PBN | OAC | 87.8° | 65.0° |
| CAU | OAZ | PBN | OBB | 36.8° | 175.0° |
| OAZ | CAU | CBF | H9 | 2.9° | 55.0° |
| OAZ | CAU | H11 | H12 | 121.5° | 120.0° |
| OAZ | PBN | OAQ | OAC | 121.6° | 120.0° |
| OAZ | PBN | OAQ | OBB | 113.1° | 120.0° |
| OAZ | PBN | OAC | OBB | 121.1° | 120.0° |
| OAZ | PBN | OBB | CAW | 172.5° | 175.0° |
| PBN | OAZ | CAU | H11 | 106.8° | 60.0° |
| PBN | OAZ | CAU | H12 | 14.2° | 60.0° |
| OAZ | PBN | OAC | H13 | 117.9° | 60.0° |
| OAQ | PBN | OAC | OBB | 121.0° | 120.0° |
| OAQ | PBN | OBB | CAW | 76.3° | 55.0° |
| OAQ | PBN | OAC | H13 | 0.0° | 180.0° |
| OAC | PBN | OBB | CAW | 49.4° | 65.0° |
| PBN | OBB | CAW | CBH | 116.6° | 180.0° |
| OBB | PBN | OAC | H13 | 121.0° | 60.0° |
| PBN | OBB | CAW | H14 | 3.4° | 60.0° |
| PBN | OBB | CAW | H15 | 123.4° | 60.0° |
| OBB | CAW | CBH | OAJ | 50.3° | 65.0° |
| OBB | CAW | CBH | H14 | 120.0° | 120.0° |
| OBB | CAW | CBH | H15 | 120.0° | 120.0° |
| OBB | CAW | CBH | CBK | 175.8° | 175.0° |
| OBB | CAW | H14 | H15 | 120.1° | 120.0° |
| OBB | CAW | CBH | H16 | 66.9° | 55.0° |
| OAJ | CBH | CAW | CBK | 125.5° | 120.0° |
| OAJ | CBH | CAW | H16 | 117.2° | 120.0° |
| OAJ | CBH | CBK | H16 | 119.3° | 120.0° |
| OAJ | CBH | CBK | OAM | 65.8° | 65.0° |
| OAJ | CBH | CBK | CBG | 59.8° | 55.0° |
| OAJ | CBH | CAW | H14 | 170.2° | 175.0° |
| OAJ | CBH | CAW | H15 | 69.7° | 55.0° |
| OAJ | CBH | CBK | H18 | 177.5° | 175.0° |
| CAW | CBH | CBK | H16 | 117.5° | 120.0° |
| CAW | CBH | CBK | OAM | 171.0° | 55.0° |
| CAW | CBH | CBK | CBG | 63.4° | 175.0° |
| CBH | CAW | H14 | H15 | 120.1° | 120.0° |
| CAW | CBH | OAJ | H17 | 180.0° | 60.0° |
| CAW | CBH | CBK | H18 | 54.4° | 65.0° |
| CBH | CBK | OAM | CBG | 125.6° | 120.0° |
| CBH | CBK | OAM | H18 | 115.7° | 120.0° |
| CBH | CBK | CBG | H18 | 117.8° | 120.0° |
| CBH | CBK | CBG | OAI | 87.9° | 55.0° |
| CBH | CBK | CBG | CAV | 150.7° | 175.0° |
| CBK | CBH | CAW | H14 | 64.3° | 55.0° |
| CBK | CBH | CAW | H15 | 55.8° | 65.0° |
| CBK | CBH | OAJ | H17 | 54.9° | 60.0° |
| CBH | CBK | OAM | H19 | 180.0° | 60.0° |
| CBH | CBK | CBG | H20 | 30.1° | 65.0° |
| OAM | CBK | CBG | H18 | 119.6° | 120.0° |
| OAM | CBK | CBG | OAI | 149.5° | 65.0° |
| OAM | CBK | CBG | CAV | 28.1° | 55.0° |
| OAM | CBK | CBH | H16 | 53.5° | 175.0° |
| OAM | CBK | CBG | H20 | 92.5° | 175.0° |
| CBK | CBG | OAI | CAV | 127.3° | 120.0° |
| CBK | CBG | OAI | H20 | 117.0° | 120.0° |
| CBK | CBG | CAV | H20 | 120.4° | 120.0° |
| CBK | CBG | CAV | OBA | 30.7° | 175.0° |
| CBG | CBK | CBH | H16 | 179.1° | 65.0° |
| CBG | CBK | OAM | H19 | 54.4° | 60.0° |
| CBK | CBG | OAI | H21 | 180.0° | 60.0° |
| CBK | CBG | CAV | H22 | 151.0° | 55.0° |
| CBK | CBG | CAV | H23 | 89.5° | 65.0° |
| OAI | CBG | CAV | H20 | 116.5° | 120.0° |
| OAI | CBG | CAV | OBA | 92.4° | 65.0° |
| OAI | CBG | CBK | H18 | 29.9° | 175.0° |
| OAI | CBG | CAV | H22 | 27.8° | 175.0° |
| OAI | CBG | CAV | H23 | 147.4° | 55.0° |
| CBG | CAV | OBA | H22 | 120.3° | 120.0° |
| CBG | CAV | OBA | H23 | 120.2° | 120.0° |
| CBG | CAV | OBA | PBM | 161.9° | 180.0° |
| CAV | CBG | CBK | H18 | 91.5° | 65.0° |
| CAV | CBG | OAI | H21 | 52.7° | 60.0° |
| CBG | CAV | H22 | H23 | 119.3° | 120.0° |
| CAV | OBA | PBM | OAP | 59.1° | 55.1° |
| CAV | OBA | PBM | OAY | 171.3° | 65.0° |
| CAV | OBA | PBM | OAB | 65.1° | 175.0° |
| OBA | CAV | CBG | H20 | 151.1° | 55.0° |
| OBA | CAV | H22 | H23 | 119.2° | 120.0° |
| OBA | PBM | OAP | OAY | 111.8° | 120.0° |
| OBA | PBM | OAP | OAB | 123.2° | 119.9° |
| OBA | PBM | OAY | OAB | 122.8° | 119.9° |
| PBM | OBA | CAV | H22 | 41.6° | 59.9° |
| PBM | OBA | CAV | H23 | 77.9° | 60.0° |
| OBA | PBM | OAB | H24 | 119.7° | 180.0° |
| OBA | PBM | OAY | H25 | 111.9° | 60.0° |
| OAP | PBM | OAY | OAB | 125.2° | 120.0° |
| OAP | PBM | OAB | H24 | 0.0° | 60.0° |
| OAP | PBM | OAY | H25 | 0.0° | 180.0° |
| OAY | PBM | OAB | H24 | 121.0° | 60.0° |
| OAB | PBM | OAY | H25 | 125.2° | 59.9° |
| H3 | CAS | CBE | H5 | 149.9° | 65.0° |
| H4 | CAS | CBE | H5 | 90.1° | 175.0° |
| H5 | CBE | OAG | H6 | 61.7° | 179.9° |
| H5 | CBE | CBJ | H7 | 164.2° | 55.0° |
| H7 | CBJ | OAL | H8 | 62.2° | 180.0° |
| H7 | CBJ | CBF | H9 | 136.8° | 55.0° |
| H9 | CBF | OAH | H10 | 61.5° | 180.0° |
| H9 | CBF | CAU | H11 | 122.4° | 65.0° |
| H9 | CBF | CAU | H12 | 116.6° | 175.0° |
| H14 | CAW | CBH | H16 | 53.1° | 65.0° |
| H15 | CAW | CBH | H16 | 173.2° | 175.0° |
| H16 | CBH | OAJ | H17 | 63.6° | 180.0° |
| H16 | CBH | CBK | H18 | 63.1° | 55.0° |
| H18 | CBK | OAM | H19 | 64.4° | 180.0° |
| H18 | CBK | CBG | H20 | 147.9° | 55.0° |
| H20 | CBG | OAI | H21 | 63.0° | 180.0° |
| H20 | CBG | CAV | H22 | 88.7° | 65.0° |
| H20 | CBG | CAV | H23 | 30.9° | 175.0° |
