27J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | CAW | sing | 1.43Å | 1.35Å | |
| CAO | CAW | sing | 1.53Å | 1.47Å | |
| CAO | CAK | sing | 1.54Å | 1.48Å | |
| CAW | CAN | sing | 1.53Å | 1.50Å | |
| CAK | CAM | sing | 1.53Å | 1.48Å | |
| CAN | CAJ | sing | 1.53Å | 1.56Å | |
| CAM | CAV | sing | 1.52Å | 1.49Å | |
| CAV | CAA | sing | 1.53Å | 1.51Å | |
| CAV | OAP | sing | 1.44Å | 1.47Å | |
| CAJ | CAH | sing | 1.53Å | 1.49Å | |
| OAP | CAQ | sing | 1.34Å | 1.31Å | |
| CAH | CAI | sing | 1.53Å | 1.48Å | |
| OAB | CAQ | doub | 1.22Å | 1.20Å | |
| CAQ | CAU | sing | 1.48Å | 1.41Å | |
| CAI | CAL | sing | 1.53Å | 1.49Å | |
| CAL | CAT | sing | 1.51Å | 1.40Å | |
| CAU | CAT | doub | 1.40Å | 1.40Å | Aromatic |
| CAU | CAS | sing | 1.41Å | 1.38Å | Aromatic |
| OAD | CAS | sing | 1.36Å | 1.30Å | |
| CAT | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAR | doub | 1.39Å | 1.37Å | Aromatic |
| CAF | CAR | sing | 1.39Å | 1.36Å | Aromatic |
| CAR | OAC | sing | 1.36Å | 1.34Å | |
| CAO | H1 | sing | 1.09Å | 1.10Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.10Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAV | H7 | sing | 1.11Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| OAD | H11 | sing | 0.97Å | 0.95Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAI | H17 | sing | 1.09Å | 1.10Å | |
| CAI | H18 | sing | 1.09Å | 1.10Å | |
| CAH | H19 | sing | 1.09Å | 1.10Å | |
| CAH | H20 | sing | 1.09Å | 1.10Å | |
| CAJ | H21 | sing | 1.09Å | 1.10Å | |
| CAJ | H22 | sing | 1.09Å | 1.10Å | |
| CAN | H23 | sing | 1.09Å | 1.10Å | |
| CAN | H24 | sing | 1.09Å | 1.10Å | |
| CAW | H25 | sing | 1.09Å | 1.10Å | |
| OAE | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAW | CAO | 107.4° | 109.4° |
| OAE | CAW | CAN | 108.8° | 109.4° |
| OAE | CAW | H25 | 111.0° | 109.4° |
| CAW | OAE | H26 | 109.5° | 114.0° |
| CAW | CAO | CAK | 115.5° | 109.4° |
| CAO | CAW | CAN | 111.8° | 109.6° |
| CAW | CAO | H1 | 108.0° | 109.8° |
| CAW | CAO | H2 | 108.0° | 109.6° |
| CAO | CAW | H25 | 109.1° | 109.6° |
| CAO | CAK | CAM | 112.7° | 109.1° |
| CAK | CAO | H1 | 107.9° | 109.3° |
| CAK | CAO | H2 | 107.9° | 109.1° |
| CAO | CAK | H3 | 108.6° | 108.4° |
| CAO | CAK | H4 | 108.7° | 108.0° |
| CAW | CAN | CAJ | 110.6° | 109.5° |
| CAW | CAN | H23 | 109.2° | 109.5° |
| CAW | CAN | H24 | 109.2° | 109.5° |
| CAN | CAW | H25 | 108.7° | 109.5° |
| CAK | CAM | CAV | 108.1° | 112.4° |
| CAM | CAK | H3 | 108.7° | 110.8° |
| CAM | CAK | H4 | 108.7° | 110.2° |
| CAK | CAM | H5 | 109.8° | 108.6° |
| CAK | CAM | H6 | 109.8° | 109.4° |
| CAN | CAJ | CAH | 110.6° | 109.5° |
| CAN | CAJ | H21 | 109.2° | 109.5° |
| CAN | CAJ | H22 | 109.2° | 109.3° |
| CAJ | CAN | H23 | 109.2° | 109.4° |
| CAJ | CAN | H24 | 109.2° | 109.5° |
| CAM | CAV | CAA | 110.2° | 111.8° |
| CAM | CAV | OAP | 110.0° | 112.0° |
| CAV | CAM | H5 | 109.8° | 108.9° |
| CAV | CAM | H6 | 109.8° | 109.9° |
| CAM | CAV | H7 | 107.7° | 107.7° |
| CAA | CAV | OAP | 113.6° | 110.1° |
| CAA | CAV | H7 | 107.4° | 107.4° |
| CAV | CAA | H8 | 109.5° | 109.5° |
| CAV | CAA | H9 | 109.5° | 109.5° |
| CAV | CAA | H10 | 109.5° | 109.5° |
| CAV | OAP | CAQ | 113.6° | 121.7° |
| OAP | CAV | H7 | 107.8° | 107.5° |
| CAJ | CAH | CAI | 112.9° | 109.7° |
| CAJ | CAH | H19 | 108.6° | 109.5° |
| CAJ | CAH | H20 | 108.6° | 109.4° |
| CAH | CAJ | H21 | 109.2° | 109.7° |
| CAH | CAJ | H22 | 109.2° | 109.4° |
| OAP | CAQ | OAB | 121.3° | 120.6° |
| OAP | CAQ | CAU | 117.2° | 120.0° |
| CAH | CAI | CAL | 113.4° | 109.4° |
| CAH | CAI | H17 | 108.5° | 109.8° |
| CAH | CAI | H18 | 108.5° | 109.2° |
| CAI | CAH | H19 | 108.6° | 109.4° |
| CAI | CAH | H20 | 108.6° | 109.4° |
| OAB | CAQ | CAU | 121.2° | 119.3° |
| CAQ | CAU | CAT | 123.0° | 121.0° |
| CAQ | CAU | CAS | 119.4° | 119.6° |
| CAI | CAL | CAT | 115.6° | 109.9° |
| CAI | CAL | H15 | 107.9° | 109.0° |
| CAI | CAL | H16 | 107.9° | 110.1° |
| CAL | CAI | H17 | 108.5° | 109.8° |
| CAL | CAI | H18 | 108.5° | 109.3° |
| CAL | CAT | CAU | 124.8° | 121.3° |
| CAL | CAT | CAG | 116.1° | 118.8° |
| CAT | CAL | H15 | 107.9° | 109.0° |
| CAT | CAL | H16 | 107.9° | 110.1° |
| CAT | CAU | CAS | 117.6° | 119.4° |
| CAU | CAT | CAG | 119.1° | 120.0° |
| CAU | CAS | OAD | 120.6° | 120.6° |
| CAU | CAS | CAF | 122.0° | 120.0° |
| OAD | CAS | CAF | 117.4° | 119.4° |
| CAS | OAD | H11 | 109.5° | 114.0° |
| CAT | CAG | CAR | 122.1° | 120.5° |
| CAT | CAG | H14 | 119.0° | 119.6° |
| CAS | CAF | CAR | 120.3° | 120.0° |
| CAS | CAF | H12 | 119.8° | 120.0° |
| CAG | CAR | CAF | 118.8° | 120.0° |
| CAG | CAR | OAC | 121.5° | 120.0° |
| CAR | CAG | H14 | 118.9° | 119.9° |
| CAF | CAR | OAC | 119.7° | 119.9° |
| CAR | CAF | H12 | 119.8° | 120.0° |
| CAR | OAC | H13 | 109.5° | 114.0° |
| H1 | CAO | H2 | 109.5° | 109.7° |
| H3 | CAK | H4 | 109.5° | 110.3° |
| H5 | CAM | H6 | 109.4° | 107.4° |
| H8 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H10 | 109.5° | 109.5° |
| H9 | CAA | H10 | 109.4° | 109.4° |
| H15 | CAL | H16 | 109.4° | 108.7° |
| H17 | CAI | H18 | 109.5° | 109.3° |
| H19 | CAH | H20 | 109.5° | 109.4° |
| H21 | CAJ | H22 | 109.5° | 109.4° |
| H23 | CAN | H24 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAW | CAO | CAN | 119.4° | 119.9° |
| OAE | CAW | CAO | H25 | 120.4° | 119.9° |
| OAE | CAW | CAO | CAK | 178.9° | 153.5° |
| OAE | CAW | CAN | H25 | 120.9° | 119.8° |
| OAE | CAW | CAN | CAJ | 87.3° | 104.6° |
| OAE | CAW | CAO | H1 | 58.0° | 86.5° |
| OAE | CAW | CAO | H2 | 60.3° | 34.0° |
| OAE | CAW | CAN | H23 | 152.5° | 15.4° |
| OAE | CAW | CAN | H24 | 32.8° | 135.3° |
| CAW | CAO | CAK | H1 | 120.9° | 120.2° |
| CAW | CAO | CAK | H2 | 120.9° | 119.8° |
| CAO | CAW | CAN | H25 | 120.6° | 120.2° |
| CAW | CAO | CAK | CAM | 81.2° | 135.7° |
| CAO | CAW | CAN | CAJ | 154.2° | 135.4° |
| CAW | CAO | H1 | H2 | 117.3° | 120.4° |
| CAW | CAO | CAK | H3 | 158.3° | 14.9° |
| CAW | CAO | CAK | H4 | 39.2° | 104.6° |
| CAO | CAW | CAN | H23 | 34.0° | 104.6° |
| CAO | CAW | CAN | H24 | 85.7° | 15.3° |
| CAO | CAW | OAE | H26 | 180.0° | 180.0° |
| CAK | CAO | CAW | CAN | 61.8° | 86.6° |
| CAO | CAK | CAM | H3 | 120.5° | 119.3° |
| CAO | CAK | CAM | H4 | 120.5° | 118.4° |
| CAO | CAK | CAM | CAV | 167.8° | 171.1° |
| CAK | CAO | H1 | H2 | 117.2° | 119.6° |
| CAO | CAK | H3 | H4 | 118.5° | 118.0° |
| CAO | CAK | CAM | H5 | 48.0° | 68.3° |
| CAO | CAK | CAM | H6 | 72.4° | 48.8° |
| CAK | CAO | CAW | H25 | 58.5° | 33.6° |
| CAW | CAN | CAJ | H23 | 120.2° | 120.0° |
| CAW | CAN | CAJ | H24 | 120.2° | 120.1° |
| CAW | CAN | CAJ | CAH | 70.9° | 175.2° |
| CAN | CAW | CAO | H1 | 177.3° | 33.4° |
| CAN | CAW | CAO | H2 | 59.1° | 153.9° |
| CAW | CAN | CAJ | H21 | 169.0° | 54.9° |
| CAW | CAN | CAJ | H22 | 49.3° | 65.0° |
| CAW | CAN | H23 | H24 | 119.5° | 120.0° |
| CAN | CAW | OAE | H26 | 58.8° | 60.0° |
| CAK | CAM | CAV | H5 | 119.8° | 120.4° |
| CAK | CAM | CAV | H6 | 119.8° | 122.1° |
| CAK | CAM | CAV | CAA | 167.9° | 16.7° |
| CAK | CAM | CAV | OAP | 66.1° | 107.5° |
| CAM | CAK | CAO | H1 | 39.7° | 15.4° |
| CAM | CAK | CAO | H2 | 157.9° | 104.5° |
| CAM | CAK | H3 | H4 | 118.6° | 122.2° |
| CAK | CAM | H5 | H6 | 120.6° | 118.3° |
| CAK | CAM | CAV | H7 | 51.1° | 134.4° |
| CAN | CAJ | CAH | H21 | 120.2° | 120.3° |
| CAN | CAJ | CAH | H22 | 120.2° | 119.8° |
| CAN | CAJ | CAH | CAI | 70.4° | 98.6° |
| CAN | CAJ | CAH | H19 | 169.0° | 141.3° |
| CAN | CAJ | CAH | H20 | 50.1° | 21.5° |
| CAN | CAJ | H21 | H22 | 119.5° | 119.8° |
| CAJ | CAN | H23 | H24 | 119.5° | 120.0° |
| CAJ | CAN | CAW | H25 | 33.6° | 15.3° |
| CAM | CAV | CAA | OAP | 123.9° | 125.2° |
| CAM | CAV | CAA | H7 | 117.0° | 117.9° |
| CAM | CAV | OAP | H7 | 117.2° | 118.1° |
| CAM | CAV | OAP | CAQ | 157.2° | 41.2° |
| CAV | CAM | CAK | H3 | 71.8° | 51.8° |
| CAV | CAM | CAK | H4 | 47.3° | 70.5° |
| CAV | CAM | H5 | H6 | 120.6° | 119.0° |
| CAM | CAV | CAA | H8 | 180.0° | 60.0° |
| CAM | CAV | CAA | H9 | 60.0° | 180.0° |
| CAM | CAV | CAA | H10 | 60.0° | 60.0° |
| CAA | CAV | OAP | H7 | 118.8° | 116.8° |
| CAA | CAV | OAP | CAQ | 78.8° | 83.9° |
| CAA | CAV | CAM | H5 | 72.3° | 103.7° |
| CAA | CAV | CAM | H6 | 48.1° | 138.8° |
| CAV | CAA | H8 | H9 | 120.0° | 120.0° |
| CAV | CAA | H8 | H10 | 120.0° | 120.0° |
| CAV | CAA | H9 | H10 | 120.0° | 120.0° |
| CAV | OAP | CAQ | OAB | 8.4° | 3.4° |
| CAV | OAP | CAQ | CAU | 166.1° | 175.4° |
| OAP | CAV | CAM | H5 | 53.7° | 132.1° |
| OAP | CAV | CAM | H6 | 174.1° | 14.6° |
| OAP | CAV | CAA | H8 | 56.1° | 174.8° |
| OAP | CAV | CAA | H9 | 63.9° | 54.7° |
| OAP | CAV | CAA | H10 | 176.1° | 65.2° |
| CAJ | CAH | CAI | H19 | 120.5° | 120.1° |
| CAJ | CAH | CAI | H20 | 120.5° | 120.1° |
| CAJ | CAH | CAI | CAL | 171.4° | 105.9° |
| CAJ | CAH | CAI | H17 | 50.8° | 14.6° |
| CAJ | CAH | CAI | H18 | 68.0° | 134.5° |
| CAJ | CAH | H19 | H20 | 118.4° | 119.9° |
| CAH | CAJ | H21 | H22 | 119.5° | 119.9° |
| CAH | CAJ | CAN | H23 | 49.3° | 64.8° |
| CAH | CAJ | CAN | H24 | 169.0° | 55.1° |
| OAP | CAQ | OAB | CAU | 174.2° | 178.8° |
| OAP | CAQ | CAU | CAT | 1.6° | 165.0° |
| OAP | CAQ | CAU | CAS | 178.0° | 15.4° |
| CAQ | OAP | CAV | H7 | 40.1° | 159.3° |
| CAH | CAI | CAL | H17 | 120.6° | 120.5° |
| CAH | CAI | CAL | H18 | 120.6° | 119.6° |
| CAH | CAI | CAL | CAT | 179.5° | 174.4° |
| CAH | CAI | CAL | H15 | 58.6° | 66.2° |
| CAH | CAI | CAL | H16 | 59.6° | 52.9° |
| CAH | CAI | H17 | H18 | 118.2° | 119.8° |
| CAI | CAH | H19 | H20 | 118.4° | 119.8° |
| CAI | CAH | CAJ | H21 | 49.7° | 21.7° |
| CAI | CAH | CAJ | H22 | 169.4° | 141.7° |
| OAB | CAQ | CAU | CAT | 176.1° | 16.2° |
| OAB | CAQ | CAU | CAS | 3.6° | 163.4° |
| CAQ | CAU | CAT | CAL | 0.2° | 3.0° |
| CAQ | CAU | CAT | CAS | 179.7° | 179.6° |
| CAQ | CAU | CAS | OAD | 0.3° | 1.1° |
| CAQ | CAU | CAT | CAG | 178.0° | 178.2° |
| CAQ | CAU | CAS | CAF | 178.0° | 178.7° |
| CAI | CAL | CAT | H15 | 120.9° | 119.3° |
| CAI | CAL | CAT | H16 | 120.9° | 121.5° |
| CAI | CAL | CAT | CAU | 89.7° | 89.3° |
| CAI | CAL | CAT | CAG | 92.4° | 92.0° |
| CAI | CAL | H15 | H16 | 117.2° | 120.0° |
| CAL | CAI | H17 | H18 | 118.2° | 119.9° |
| CAL | CAI | CAH | H19 | 68.1° | 134.0° |
| CAL | CAI | CAH | H20 | 50.9° | 14.2° |
| CAL | CAT | CAU | CAG | 177.8° | 178.8° |
| CAL | CAT | CAU | CAS | 179.5° | 177.4° |
| CAL | CAT | CAG | CAR | 178.7° | 177.9° |
| CAL | CAT | CAG | H14 | 1.3° | 2.3° |
| CAT | CAL | H15 | H16 | 117.2° | 120.0° |
| CAT | CAL | CAI | H17 | 59.9° | 53.9° |
| CAT | CAL | CAI | H18 | 58.9° | 66.0° |
| CAT | CAU | CAS | OAD | 180.0° | 179.3° |
| CAT | CAU | CAS | CAF | 1.7° | 0.9° |
| CAU | CAT | CAG | CAR | 0.7° | 0.9° |
| CAU | CAT | CAG | H14 | 179.3° | 178.9° |
| CAU | CAT | CAL | H15 | 149.4° | 151.4° |
| CAU | CAT | CAL | H16 | 31.2° | 32.3° |
| CAU | CAS | OAD | CAF | 178.3° | 179.8° |
| CAS | CAU | CAT | CAG | 1.7° | 1.4° |
| CAU | CAS | CAF | CAR | 0.7° | 0.1° |
| CAU | CAS | OAD | H11 | 1.8° | 90.0° |
| CAU | CAS | CAF | H12 | 179.3° | 179.9° |
| OAD | CAS | CAF | CAR | 179.0° | 179.7° |
| OAD | CAS | CAF | H12 | 1.0° | 0.3° |
| CAT | CAG | CAR | H14 | 180.0° | 179.8° |
| CAT | CAG | CAR | CAF | 0.4° | 0.1° |
| CAT | CAG | CAR | OAC | 178.6° | 179.9° |
| CAG | CAT | CAL | H15 | 28.5° | 27.4° |
| CAG | CAT | CAL | H16 | 146.6° | 146.5° |
| CAS | CAF | CAR | CAG | 0.4° | 0.6° |
| CAS | CAF | CAR | H12 | 180.0° | 180.0° |
| CAS | CAF | CAR | OAC | 178.6° | 179.7° |
| CAF | CAS | OAD | H11 | 176.6° | 90.2° |
| CAG | CAR | CAF | OAC | 178.2° | 179.8° |
| CAG | CAR | CAF | H12 | 179.6° | 179.4° |
| CAG | CAR | OAC | H13 | 180.0° | 89.8° |
| CAF | CAR | OAC | H13 | 1.8° | 90.0° |
| CAF | CAR | CAG | H14 | 179.6° | 180.0° |
| OAC | CAR | CAF | H12 | 1.4° | 0.4° |
| OAC | CAR | CAG | H14 | 1.5° | 0.3° |
| H1 | CAO | CAK | H3 | 80.8° | 105.4° |
| H1 | CAO | CAK | H4 | 160.1° | 135.2° |
| H1 | CAO | CAW | H25 | 62.4° | 153.6° |
| H2 | CAO | CAK | H3 | 37.4° | 134.7° |
| H2 | CAO | CAK | H4 | 81.6° | 15.2° |
| H2 | CAO | CAW | H25 | 179.4° | 85.9° |
| H3 | CAK | CAM | H5 | 168.4° | 172.4° |
| H3 | CAK | CAM | H6 | 48.0° | 70.6° |
| H4 | CAK | CAM | H5 | 72.5° | 50.1° |
| H4 | CAK | CAM | H6 | 167.1° | 167.1° |
| H5 | CAM | CAV | H7 | 170.9° | 14.0° |
| H6 | CAM | CAV | H7 | 68.7° | 103.4° |
| H7 | CAV | CAA | H8 | 63.0° | 57.9° |
| H7 | CAV | CAA | H9 | 177.0° | 62.1° |
| H7 | CAV | CAA | H10 | 57.0° | 178.0° |
| H8 | CAA | H9 | H10 | 120.0° | 120.0° |
| H15 | CAL | CAI | H17 | 179.2° | 173.3° |
| H15 | CAL | CAI | H18 | 62.0° | 53.3° |
| H16 | CAL | CAI | H17 | 61.0° | 67.6° |
| H16 | CAL | CAI | H18 | 179.8° | 172.5° |
| H17 | CAI | CAH | H19 | 171.3° | 105.5° |
| H17 | CAI | CAH | H20 | 69.7° | 134.7° |
| H18 | CAI | CAH | H19 | 52.5° | 14.3° |
| H18 | CAI | CAH | H20 | 171.5° | 105.5° |
| H19 | CAH | CAJ | H21 | 70.8° | 98.4° |
| H19 | CAH | CAJ | H22 | 48.9° | 21.5° |
| H20 | CAH | CAJ | H21 | 170.2° | 141.7° |
| H20 | CAH | CAJ | H22 | 70.1° | 98.3° |
| H21 | CAJ | CAN | H23 | 70.8° | 174.9° |
| H21 | CAJ | CAN | H24 | 48.8° | 65.2° |
| H22 | CAJ | CAN | H23 | 169.4° | 55.0° |
| H22 | CAJ | CAN | H24 | 70.9° | 174.9° |
| H23 | CAN | CAW | H25 | 86.6° | 135.2° |
| H24 | CAN | CAW | H25 | 153.8° | 104.9° |
| H25 | CAW | OAE | H26 | 60.8° | 60.0° |
