A3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAB | sing | 1.43Å | 1.39Å | |
| CAA | CAD | sing | 1.53Å | 1.58Å | |
| OAB | CAC | sing | 1.43Å | 1.39Å | |
| CAC | CAF | sing | 1.53Å | 1.57Å | |
| CAD | NAE | sing | 1.47Å | 1.49Å | |
| NAE | CAF | sing | 1.47Å | 1.48Å | |
| NAE | CAM | sing | 1.38Å | 1.43Å | |
| CAM | NAR | doub | 1.33Å | 1.40Å | Aromatic |
| CAM | NAL | sing | 1.33Å | 1.38Å | Aromatic |
| NAR | CAQ | sing | 1.33Å | 1.38Å | Aromatic |
| NAL | CAK | doub | 1.33Å | 1.36Å | Aromatic |
| CAT | NAY | doub | 1.32Å | 1.35Å | Aromatic |
| CAT | CAU | sing | 1.39Å | 1.42Å | Aromatic |
| NAY | CAZ | sing | 1.33Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.53Å | 1.54Å | |
| CAN | OAG | sing | 1.43Å | 1.40Å | |
| CAQ | CAU | sing | 1.48Å | 1.59Å | |
| CAQ | NAP | doub | 1.33Å | 1.39Å | Aromatic |
| CAK | NAP | sing | 1.33Å | 1.39Å | Aromatic |
| CAK | NAJ | sing | 1.38Å | 1.46Å | |
| CAO | NAJ | sing | 1.47Å | 1.49Å | |
| CAU | CAV | doub | 1.40Å | 1.42Å | Aromatic |
| NAJ | CAI | sing | 1.47Å | 1.49Å | |
| CAZ | NBC | sing | 1.39Å | 1.40Å | |
| CAZ | CBA | doub | 1.39Å | 1.41Å | Aromatic |
| OAG | CAH | sing | 1.43Å | 1.42Å | |
| CAH | CAI | sing | 1.53Å | 1.58Å | |
| CAV | CBA | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAW | sing | 1.51Å | 1.52Å | |
| FBB | CAW | sing | 1.40Å | 1.35Å | |
| CAW | FAX | sing | 1.40Å | 1.36Å | |
| CAW | FAS | sing | 1.40Å | 1.31Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAT | H17 | sing | 1.08Å | 1.08Å | |
| NBC | H18 | sing | 0.97Å | 1.00Å | |
| NBC | H19 | sing | 0.97Å | 1.00Å | |
| CBA | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAA | CAD | 108.1° | 109.2° |
| CAA | OAB | CAC | 111.0° | 113.7° |
| OAB | CAA | H3 | 109.8° | 109.5° |
| OAB | CAA | H4 | 109.8° | 109.5° |
| CAA | CAD | NAE | 118.6° | 109.2° |
| CAA | CAD | H1 | 107.1° | 109.5° |
| CAA | CAD | H2 | 107.1° | 109.6° |
| CAD | CAA | H3 | 109.8° | 109.5° |
| CAD | CAA | H4 | 109.8° | 109.5° |
| OAB | CAC | CAF | 114.1° | 109.3° |
| OAB | CAC | H5 | 108.3° | 109.5° |
| OAB | CAC | H6 | 108.3° | 109.5° |
| CAC | CAF | NAE | 112.3° | 109.3° |
| CAF | CAC | H5 | 108.3° | 109.5° |
| CAF | CAC | H6 | 108.3° | 109.5° |
| CAC | CAF | H7 | 108.8° | 109.5° |
| CAC | CAF | H8 | 108.8° | 109.5° |
| CAD | NAE | CAF | 110.8° | 110.8° |
| CAD | NAE | CAM | 125.6° | 111.0° |
| NAE | CAD | H1 | 107.1° | 109.5° |
| NAE | CAD | H2 | 107.1° | 109.5° |
| CAF | NAE | CAM | 123.4° | 111.0° |
| NAE | CAF | H7 | 108.7° | 109.5° |
| NAE | CAF | H8 | 108.8° | 109.6° |
| NAE | CAM | NAR | 118.3° | 120.0° |
| NAE | CAM | NAL | 115.9° | 120.0° |
| NAR | CAM | NAL | 125.7° | 120.1° |
| CAM | NAR | CAQ | 114.8° | 120.0° |
| CAM | NAL | CAK | 115.5° | 120.0° |
| NAR | CAQ | CAU | 119.6° | 120.0° |
| NAR | CAQ | NAP | 122.4° | 120.0° |
| NAL | CAK | NAP | 123.0° | 120.1° |
| NAL | CAK | NAJ | 116.3° | 120.0° |
| NAY | CAT | CAU | 129.4° | 120.6° |
| CAT | NAY | CAZ | 121.2° | 121.8° |
| NAY | CAT | H17 | 115.3° | 119.7° |
| CAT | CAU | CAQ | 122.3° | 120.4° |
| CAT | CAU | CAV | 107.6° | 119.1° |
| CAU | CAT | H17 | 115.3° | 119.7° |
| NAY | CAZ | NBC | 121.1° | 119.6° |
| NAY | CAZ | CBA | 114.9° | 120.9° |
| CAO | CAN | OAG | 105.8° | 109.2° |
| CAN | CAO | NAJ | 108.6° | 109.2° |
| CAO | CAN | H13 | 110.4° | 109.5° |
| CAO | CAN | H14 | 110.4° | 109.4° |
| CAN | CAO | H15 | 109.7° | 109.5° |
| CAN | CAO | H16 | 109.7° | 109.5° |
| CAN | OAG | CAH | 110.1° | 113.8° |
| OAG | CAN | H13 | 110.4° | 109.5° |
| OAG | CAN | H14 | 110.4° | 109.6° |
| CAU | CAQ | NAP | 117.9° | 120.0° |
| CAQ | CAU | CAV | 130.1° | 120.4° |
| CAQ | NAP | CAK | 118.3° | 120.0° |
| NAP | CAK | NAJ | 120.6° | 120.0° |
| CAK | NAJ | CAO | 117.4° | 111.0° |
| CAK | NAJ | CAI | 127.1° | 111.0° |
| CAO | NAJ | CAI | 113.1° | 110.8° |
| NAJ | CAO | H15 | 109.7° | 109.5° |
| NAJ | CAO | H16 | 109.7° | 109.5° |
| CAU | CAV | CBA | 125.6° | 118.4° |
| CAU | CAV | CAW | 117.7° | 120.8° |
| NAJ | CAI | CAH | 112.8° | 109.2° |
| NAJ | CAI | H9 | 108.6° | 109.6° |
| NAJ | CAI | H10 | 108.6° | 109.6° |
| NBC | CAZ | CBA | 124.0° | 119.6° |
| CAZ | NBC | H18 | 109.5° | 120.0° |
| CAZ | NBC | H19 | 109.5° | 120.0° |
| CAZ | CBA | CAV | 121.4° | 119.2° |
| CAZ | CBA | H20 | 119.3° | 120.4° |
| OAG | CAH | CAI | 114.6° | 109.2° |
| OAG | CAH | H11 | 108.2° | 109.5° |
| OAG | CAH | H12 | 108.2° | 109.5° |
| CAH | CAI | H9 | 108.6° | 109.5° |
| CAH | CAI | H10 | 108.6° | 109.5° |
| CAI | CAH | H11 | 108.2° | 109.5° |
| CAI | CAH | H12 | 108.2° | 109.5° |
| CBA | CAV | CAW | 116.7° | 120.8° |
| CAV | CBA | H20 | 119.3° | 120.4° |
| CAV | CAW | FBB | 113.7° | 109.5° |
| CAV | CAW | FAX | 108.9° | 109.5° |
| CAV | CAW | FAS | 119.2° | 109.5° |
| FBB | CAW | FAX | 104.5° | 109.5° |
| FBB | CAW | FAS | 99.7° | 109.4° |
| FAX | CAW | FAS | 109.7° | 109.4° |
| H1 | CAD | H2 | 109.4° | 109.6° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H7 | CAF | H8 | 109.4° | 109.5° |
| H9 | CAI | H10 | 109.5° | 109.5° |
| H11 | CAH | H12 | 109.5° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.6° |
| H15 | CAO | H16 | 109.4° | 109.5° |
| H18 | NBC | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAA | CAD | H3 | 119.8° | 119.9° |
| OAB | CAA | CAD | H4 | 119.8° | 119.9° |
| CAA | OAB | CAC | CAF | 64.9° | 58.7° |
| OAB | CAA | CAD | NAE | 48.9° | 56.9° |
| OAB | CAA | CAD | H1 | 170.2° | 176.7° |
| OAB | CAA | CAD | H2 | 72.4° | 63.1° |
| OAB | CAA | H3 | H4 | 120.6° | 120.1° |
| CAA | OAB | CAC | H5 | 174.4° | 178.6° |
| CAA | OAB | CAC | H6 | 55.7° | 61.3° |
| CAD | CAA | OAB | CAC | 59.4° | 58.7° |
| CAA | CAD | NAE | H1 | 121.3° | 119.8° |
| CAA | CAD | NAE | H2 | 121.3° | 120.0° |
| CAA | CAD | NAE | CAF | 38.6° | 58.6° |
| CAA | CAD | NAE | CAM | 147.1° | 177.6° |
| CAA | CAD | H1 | H2 | 115.8° | 120.2° |
| CAD | CAA | H3 | H4 | 120.7° | 120.2° |
| OAB | CAC | CAF | H5 | 120.7° | 119.9° |
| OAB | CAC | CAF | H6 | 120.7° | 120.0° |
| OAB | CAC | CAF | NAE | 52.5° | 56.9° |
| CAC | OAB | CAA | H3 | 60.4° | 178.6° |
| CAC | OAB | CAA | H4 | 179.2° | 61.3° |
| OAB | CAC | H5 | H6 | 117.9° | 120.1° |
| OAB | CAC | CAF | H7 | 67.9° | 63.0° |
| OAB | CAC | CAF | H8 | 173.0° | 176.9° |
| CAC | CAF | NAE | CAD | 37.5° | 58.6° |
| CAC | CAF | NAE | H7 | 120.5° | 119.9° |
| CAC | CAF | NAE | H8 | 120.5° | 120.0° |
| CAC | CAF | NAE | CAM | 148.0° | 177.6° |
| CAF | CAC | H5 | H6 | 117.9° | 120.1° |
| CAC | CAF | H7 | H8 | 118.7° | 120.1° |
| CAD | NAE | CAF | CAM | 174.5° | 123.8° |
| CAD | NAE | CAM | NAR | 13.0° | 0.0° |
| CAD | NAE | CAM | NAL | 163.5° | 179.7° |
| NAE | CAD | H1 | H2 | 115.8° | 120.1° |
| NAE | CAD | CAA | H3 | 70.9° | 176.8° |
| NAE | CAD | CAA | H4 | 168.7° | 63.1° |
| CAD | NAE | CAF | H7 | 82.9° | 61.3° |
| CAD | NAE | CAF | H8 | 158.0° | 178.6° |
| CAF | NAE | CAM | NAR | 160.7° | 123.7° |
| CAF | NAE | CAM | NAL | 22.8° | 56.1° |
| CAF | NAE | CAD | H1 | 159.9° | 178.5° |
| CAF | NAE | CAD | H2 | 82.8° | 61.4° |
| NAE | CAF | CAC | H5 | 173.2° | 176.8° |
| NAE | CAF | CAC | H6 | 68.1° | 63.1° |
| NAE | CAF | H7 | H8 | 118.7° | 120.1° |
| NAE | CAM | NAR | NAL | 176.1° | 179.8° |
| NAE | CAM | NAR | CAQ | 179.7° | 180.0° |
| NAE | CAM | NAL | CAK | 177.8° | 180.0° |
| CAM | NAE | CAD | H1 | 25.8° | 57.7° |
| CAM | NAE | CAD | H2 | 91.6° | 62.4° |
| CAM | NAE | CAF | H7 | 91.6° | 62.5° |
| CAM | NAE | CAF | H8 | 27.5° | 57.7° |
| NAR | CAM | NAL | CAK | 1.6° | 0.2° |
| CAM | NAR | CAQ | CAU | 180.0° | 180.0° |
| CAM | NAR | CAQ | NAP | 2.6° | 0.0° |
| NAL | CAM | NAR | CAQ | 3.6° | 0.2° |
| CAM | NAL | CAK | NAP | 1.6° | 0.0° |
| CAM | NAL | CAK | NAJ | 178.0° | 180.0° |
| NAR | CAQ | CAU | CAT | 41.8° | 0.2° |
| NAR | CAQ | CAU | NAP | 177.6° | 180.0° |
| NAR | CAQ | NAP | CAK | 0.2° | 0.3° |
| NAR | CAQ | CAU | CAV | 139.3° | 180.0° |
| NAL | CAK | NAP | CAQ | 2.5° | 0.3° |
| NAL | CAK | NAP | NAJ | 176.2° | 179.9° |
| NAL | CAK | NAJ | CAO | 2.9° | 56.4° |
| NAL | CAK | NAJ | CAI | 158.0° | 180.0° |
| NAY | CAT | CAU | H17 | 180.0° | 179.9° |
| NAY | CAT | CAU | CAQ | 179.2° | 179.9° |
| NAY | CAT | CAU | CAV | 0.1° | 0.2° |
| CAT | NAY | CAZ | NBC | 179.1° | 179.9° |
| CAT | NAY | CAZ | CBA | 0.9° | 0.1° |
| CAU | CAT | NAY | CAZ | 0.6° | 0.1° |
| CAT | CAU | CAQ | CAV | 178.9° | 179.8° |
| CAT | CAU | CAQ | NAP | 135.8° | 179.8° |
| CAT | CAU | CAV | CBA | 0.4° | 0.4° |
| CAT | CAU | CAV | CAW | 179.4° | 179.8° |
| NAY | CAZ | NBC | CBA | 180.0° | 180.0° |
| NAY | CAZ | CBA | CAV | 0.7° | 0.2° |
| CAZ | NAY | CAT | H17 | 179.5° | 180.0° |
| NAY | CAZ | NBC | H18 | 0.0° | 0.0° |
| NAY | CAZ | NBC | H19 | 120.0° | 179.9° |
| NAY | CAZ | CBA | H20 | 179.3° | 180.0° |
| CAO | CAN | OAG | H13 | 119.4° | 119.9° |
| CAO | CAN | OAG | H14 | 119.4° | 119.9° |
| CAN | CAO | NAJ | CAK | 143.6° | 177.6° |
| CAN | CAO | NAJ | H15 | 119.9° | 119.9° |
| CAN | CAO | NAJ | H16 | 119.9° | 119.9° |
| CAN | CAO | NAJ | CAI | 52.9° | 58.7° |
| CAO | CAN | OAG | CAH | 70.3° | 58.7° |
| CAO | CAN | H13 | H14 | 121.7° | 120.0° |
| CAN | CAO | H15 | H16 | 120.4° | 120.2° |
| OAG | CAN | CAO | NAJ | 69.6° | 56.8° |
| CAN | OAG | CAH | CAI | 55.0° | 58.7° |
| CAN | OAG | CAH | H11 | 175.8° | 61.3° |
| CAN | OAG | CAH | H12 | 65.7° | 178.7° |
| OAG | CAN | H13 | H14 | 121.7° | 120.2° |
| OAG | CAN | CAO | H15 | 170.5° | 63.0° |
| OAG | CAN | CAO | H16 | 50.3° | 176.8° |
| CAU | CAQ | NAP | CAK | 177.3° | 179.8° |
| CAQ | CAU | CAV | CBA | 179.4° | 179.8° |
| CAQ | CAU | CAV | CAW | 1.5° | 0.0° |
| CAQ | CAU | CAT | H17 | 0.8° | 0.1° |
| CAQ | NAP | CAK | NAJ | 178.7° | 179.8° |
| NAP | CAQ | CAU | CAV | 43.2° | 0.0° |
| NAP | CAK | NAJ | CAO | 179.3° | 123.7° |
| NAP | CAK | NAJ | CAI | 18.4° | 0.1° |
| CAK | NAJ | CAO | CAI | 163.5° | 123.7° |
| CAK | NAJ | CAI | CAH | 161.8° | 177.6° |
| CAK | NAJ | CAI | H9 | 41.3° | 57.7° |
| CAK | NAJ | CAI | H10 | 77.7° | 62.4° |
| CAK | NAJ | CAO | H15 | 23.7° | 62.4° |
| CAK | NAJ | CAO | H16 | 96.5° | 57.7° |
| CAO | NAJ | CAI | CAH | 36.6° | 58.7° |
| CAO | NAJ | CAI | H9 | 157.1° | 178.6° |
| CAO | NAJ | CAI | H10 | 83.9° | 61.3° |
| NAJ | CAO | CAN | H13 | 171.0° | 63.1° |
| NAJ | CAO | CAN | H14 | 49.8° | 176.8° |
| NAJ | CAO | H15 | H16 | 120.4° | 120.1° |
| CAU | CAV | CBA | CAZ | 0.0° | 0.5° |
| CAU | CAV | CBA | CAW | 179.1° | 179.8° |
| CAU | CAV | CAW | FBB | 64.7° | 60.0° |
| CAU | CAV | CAW | FAX | 51.4° | 180.0° |
| CAU | CAV | CAW | FAS | 178.2° | 60.0° |
| CAV | CAU | CAT | H17 | 179.9° | 179.7° |
| CAU | CAV | CBA | H20 | 180.0° | 179.8° |
| NAJ | CAI | CAH | OAG | 36.7° | 56.9° |
| NAJ | CAI | CAH | H9 | 120.5° | 120.0° |
| NAJ | CAI | CAH | H10 | 120.5° | 120.0° |
| NAJ | CAI | H9 | H10 | 118.5° | 120.2° |
| NAJ | CAI | CAH | H11 | 157.5° | 63.1° |
| NAJ | CAI | CAH | H12 | 84.0° | 176.8° |
| CAI | NAJ | CAO | H15 | 172.7° | 61.3° |
| CAI | NAJ | CAO | H16 | 67.0° | 178.6° |
| NBC | CAZ | CBA | CAV | 179.3° | 179.7° |
| CAZ | NBC | H18 | H19 | 120.0° | 179.9° |
| NBC | CAZ | CBA | H20 | 0.7° | 0.0° |
| CAZ | CBA | CAV | H20 | 180.0° | 179.7° |
| CAZ | CBA | CAV | CAW | 179.1° | 179.7° |
| CBA | CAZ | NBC | H18 | 180.0° | 180.0° |
| CBA | CAZ | NBC | H19 | 59.9° | 0.1° |
| OAG | CAH | CAI | H11 | 120.8° | 119.9° |
| OAG | CAH | CAI | H12 | 120.7° | 119.9° |
| OAG | CAH | CAI | H9 | 157.2° | 176.8° |
| OAG | CAH | CAI | H10 | 83.7° | 63.1° |
| OAG | CAH | H11 | H12 | 117.7° | 120.1° |
| CAH | OAG | CAN | H13 | 170.3° | 61.2° |
| CAH | OAG | CAN | H14 | 49.1° | 178.6° |
| CAH | CAI | H9 | H10 | 118.5° | 120.1° |
| CAI | CAH | H11 | H12 | 117.6° | 120.1° |
| CBA | CAV | CAW | FBB | 116.2° | 120.3° |
| CBA | CAV | CAW | FAX | 127.8° | 0.2° |
| CBA | CAV | CAW | FAS | 0.9° | 119.8° |
| CAV | CAW | FBB | FAX | 118.6° | 120.1° |
| CAV | CAW | FBB | FAS | 128.0° | 120.0° |
| CAV | CAW | FAX | FAS | 132.0° | 120.0° |
| CAW | CAV | CBA | H20 | 0.9° | 0.0° |
| FBB | CAW | FAX | FAS | 106.1° | 119.9° |
| H1 | CAD | CAA | H3 | 50.5° | 63.4° |
| H1 | CAD | CAA | H4 | 70.0° | 56.8° |
| H2 | CAD | CAA | H3 | 167.8° | 56.8° |
| H2 | CAD | CAA | H4 | 47.4° | 177.0° |
| H5 | CAC | CAF | H7 | 52.8° | 56.9° |
| H5 | CAC | CAF | H8 | 66.3° | 63.2° |
| H6 | CAC | CAF | H7 | 171.4° | 177.0° |
| H6 | CAC | CAF | H8 | 52.3° | 56.9° |
| H9 | CAI | CAH | H11 | 82.0° | 56.9° |
| H9 | CAI | CAH | H12 | 36.5° | 63.2° |
| H10 | CAI | CAH | H11 | 37.0° | 176.9° |
| H10 | CAI | CAH | H12 | 155.5° | 56.8° |
| H13 | CAN | CAO | H15 | 51.1° | 177.0° |
| H13 | CAN | CAO | H16 | 69.1° | 56.8° |
| H14 | CAN | CAO | H15 | 70.1° | 56.9° |
| H14 | CAN | CAO | H16 | 169.7° | 63.3° |
