A1ET9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | CAB | sing | 1.36Å | 1.37Å | |
| CAO | CAN | sing | 1.51Å | 1.43Å | |
| CAO | CAP | sing | 1.53Å | 1.59Å | |
| CAC | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.42Å | Aromatic |
| CAN | CAM | doub | 1.34Å | 1.40Å | |
| CAP | CAQ | sing | 1.53Å | 1.58Å | |
| CAB | CAA | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAD | sing | 1.47Å | 1.42Å | |
| CAD | CAE | doub | 1.42Å | 1.41Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.35Å | Aromatic |
| CAQ | CAR | sing | 1.51Å | 1.43Å | |
| OAS | CAR | doub | 1.21Å | 1.22Å | |
| CAE | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAI | sing | 1.47Å | 1.40Å | |
| CAR | CAT | sing | 1.50Å | 1.43Å | |
| CAF | OAG | sing | 1.36Å | 1.38Å | |
| OAJ | CAI | sing | 1.33Å | 1.36Å | |
| OAJ | CAL | sing | 1.44Å | 1.44Å | |
| CAI | OAK | doub | 1.22Å | 1.21Å | |
| CAT | CAW | sing | 1.53Å | 1.51Å | |
| CAU | CAL | sing | 1.52Å | 1.49Å | |
| CAU | CAW | sing | 1.53Å | 1.58Å | |
| CAL | CAV | sing | 1.53Å | 1.52Å | |
| CAW | OAX | sing | 1.42Å | 1.45Å | |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.10Å | 1.10Å | |
| CAL | H3 | sing | 1.10Å | 1.10Å | |
| CAV | H4 | sing | 1.09Å | 1.10Å | |
| CAV | H5 | sing | 1.09Å | 1.10Å | |
| CAV | H6 | sing | 1.09Å | 1.10Å | |
| OAG | H7 | sing | 0.97Å | 0.95Å | |
| CAA | H8 | sing | 1.08Å | 1.08Å | |
| OAH | H9 | sing | 0.97Å | 0.95Å | |
| CAC | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.07Å | 1.08Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.09Å | 1.10Å | |
| CAP | H16 | sing | 1.09Å | 1.10Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| CAQ | H18 | sing | 1.09Å | 1.10Å | |
| CAT | H19 | sing | 1.09Å | 1.10Å | |
| CAT | H20 | sing | 1.09Å | 1.10Å | |
| CAW | H21 | sing | 1.09Å | 1.10Å | |
| OAX | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAB | CAC | 125.1° | 120.0° |
| OAH | CAB | CAA | 114.8° | 120.1° |
| CAB | OAH | H9 | 109.5° | 114.0° |
| CAN | CAO | CAP | 109.8° | 108.8° |
| CAO | CAN | CAM | 124.7° | 118.8° |
| CAO | CAN | H12 | 117.7° | 120.5° |
| CAN | CAO | H13 | 109.4° | 109.6° |
| CAN | CAO | H14 | 109.4° | 109.6° |
| CAO | CAP | CAQ | 108.5° | 109.7° |
| CAP | CAO | H13 | 109.4° | 109.7° |
| CAP | CAO | H14 | 109.4° | 109.6° |
| CAO | CAP | H15 | 109.7° | 109.1° |
| CAO | CAP | H16 | 109.7° | 109.5° |
| CAB | CAC | CAD | 118.4° | 120.5° |
| CAC | CAB | CAA | 120.0° | 119.9° |
| CAB | CAC | H10 | 120.8° | 119.4° |
| CAC | CAD | CAM | 119.7° | 120.0° |
| CAC | CAD | CAE | 120.1° | 119.9° |
| CAD | CAC | H10 | 120.8° | 120.0° |
| CAN | CAM | CAD | 116.9° | 119.6° |
| CAN | CAM | H11 | 121.5° | 118.1° |
| CAM | CAN | H12 | 117.6° | 120.7° |
| CAP | CAQ | CAR | 114.8° | 110.1° |
| CAQ | CAP | H15 | 109.7° | 109.5° |
| CAQ | CAP | H16 | 109.7° | 109.6° |
| CAP | CAQ | H17 | 108.1° | 109.4° |
| CAP | CAQ | H18 | 108.1° | 109.5° |
| CAB | CAA | CAF | 121.8° | 120.3° |
| CAB | CAA | H8 | 119.1° | 119.6° |
| CAM | CAD | CAE | 120.1° | 120.0° |
| CAD | CAM | H11 | 121.5° | 122.2° |
| CAD | CAE | CAF | 118.7° | 118.6° |
| CAD | CAE | CAI | 125.6° | 119.7° |
| CAA | CAF | CAE | 120.9° | 120.6° |
| CAA | CAF | OAG | 120.3° | 119.2° |
| CAF | CAA | H8 | 119.1° | 120.2° |
| CAQ | CAR | OAS | 119.5° | 119.3° |
| CAQ | CAR | CAT | 122.7° | 121.0° |
| CAR | CAQ | H17 | 108.1° | 109.4° |
| CAR | CAQ | H18 | 108.1° | 109.3° |
| OAS | CAR | CAT | 116.6° | 119.7° |
| CAF | CAE | CAI | 115.6° | 121.7° |
| CAE | CAF | OAG | 118.8° | 120.2° |
| CAE | CAI | OAJ | 118.6° | 123.0° |
| CAE | CAI | OAK | 119.3° | 118.0° |
| CAR | CAT | CAW | 121.7° | 110.4° |
| CAR | CAT | H19 | 106.3° | 109.4° |
| CAR | CAT | H20 | 106.4° | 109.4° |
| CAF | OAG | H7 | 109.5° | 114.0° |
| CAI | OAJ | CAL | 116.0° | 121.6° |
| OAJ | CAI | OAK | 121.2° | 119.0° |
| OAJ | CAL | CAU | 102.7° | 113.6° |
| OAJ | CAL | CAV | 112.8° | 109.3° |
| OAJ | CAL | H3 | 110.3° | 108.0° |
| CAT | CAW | CAU | 120.7° | 109.3° |
| CAT | CAW | OAX | 109.3° | 109.4° |
| CAW | CAT | H19 | 106.3° | 109.2° |
| CAW | CAT | H20 | 106.3° | 109.1° |
| CAT | CAW | H21 | 106.5° | 108.2° |
| CAL | CAU | CAW | 98.6° | 112.2° |
| CAU | CAL | CAV | 112.1° | 109.9° |
| CAL | CAU | H1 | 112.1° | 110.4° |
| CAL | CAU | H2 | 112.1° | 108.4° |
| CAU | CAL | H3 | 109.6° | 108.3° |
| CAU | CAW | OAX | 106.6° | 111.0° |
| CAW | CAU | H1 | 112.1° | 109.9° |
| CAW | CAU | H2 | 112.1° | 108.2° |
| CAU | CAW | H21 | 105.8° | 109.9° |
| CAV | CAL | H3 | 109.3° | 107.6° |
| CAL | CAV | H4 | 109.5° | 109.5° |
| CAL | CAV | H5 | 109.5° | 109.5° |
| CAL | CAV | H6 | 109.5° | 109.4° |
| OAX | CAW | H21 | 107.1° | 109.0° |
| CAW | OAX | H22 | 109.5° | 114.1° |
| H1 | CAU | H2 | 109.5° | 107.6° |
| H4 | CAV | H5 | 109.5° | 109.5° |
| H4 | CAV | H6 | 109.5° | 109.4° |
| H5 | CAV | H6 | 109.4° | 109.4° |
| H13 | CAO | H14 | 109.4° | 109.5° |
| H15 | CAP | H16 | 109.4° | 109.5° |
| H17 | CAQ | H18 | 109.5° | 109.1° |
| H19 | CAT | H20 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAB | CAC | CAA | 179.5° | 179.7° |
| OAH | CAB | CAC | CAD | 179.2° | 180.0° |
| OAH | CAB | CAA | CAF | 179.1° | 179.1° |
| OAH | CAB | CAA | H8 | 0.9° | 1.2° |
| OAH | CAB | CAC | H10 | 0.8° | 0.0° |
| CAN | CAO | CAP | H13 | 120.0° | 119.9° |
| CAN | CAO | CAP | H14 | 120.1° | 119.8° |
| CAO | CAN | CAM | H12 | 180.0° | 178.3° |
| CAN | CAO | CAP | CAQ | 62.9° | 93.3° |
| CAO | CAN | CAM | CAD | 179.3° | 177.0° |
| CAO | CAN | CAM | H11 | 0.7° | 0.6° |
| CAN | CAO | H13 | H14 | 119.8° | 120.3° |
| CAN | CAO | CAP | H15 | 177.2° | 26.6° |
| CAN | CAO | CAP | H16 | 56.9° | 146.4° |
| CAP | CAO | CAN | CAM | 131.3° | 76.9° |
| CAO | CAP | CAQ | H15 | 119.9° | 119.7° |
| CAO | CAP | CAQ | H16 | 119.9° | 120.2° |
| CAO | CAP | CAQ | CAR | 69.5° | 154.0° |
| CAP | CAO | CAN | H12 | 48.7° | 101.4° |
| CAP | CAO | H13 | H14 | 119.9° | 120.4° |
| CAO | CAP | H15 | H16 | 120.5° | 119.9° |
| CAO | CAP | CAQ | H17 | 169.7° | 85.7° |
| CAO | CAP | CAQ | H18 | 51.3° | 33.8° |
| CAB | CAC | CAD | H10 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAM | 177.7° | 175.0° |
| CAB | CAC | CAD | CAE | 0.5° | 2.3° |
| CAC | CAB | CAA | CAF | 0.4° | 1.2° |
| CAC | CAB | CAA | H8 | 179.6° | 178.4° |
| CAC | CAB | OAH | H9 | 180.0° | 90.3° |
| CAC | CAD | CAM | CAN | 64.8° | 31.0° |
| CAD | CAC | CAB | CAA | 0.3° | 0.4° |
| CAC | CAD | CAM | CAE | 178.2° | 177.3° |
| CAC | CAD | CAE | CAF | 1.1° | 4.1° |
| CAC | CAD | CAE | CAI | 178.5° | 177.7° |
| CAC | CAD | CAM | H11 | 115.1° | 151.5° |
| CAN | CAM | CAD | H11 | 180.0° | 177.5° |
| CAN | CAM | CAD | CAE | 113.4° | 146.3° |
| CAM | CAN | CAO | H13 | 11.2° | 163.2° |
| CAM | CAN | CAO | H14 | 108.6° | 42.9° |
| CAP | CAQ | CAR | H17 | 120.8° | 120.2° |
| CAP | CAQ | CAR | H18 | 120.8° | 120.3° |
| CAP | CAQ | CAR | OAS | 10.1° | 18.6° |
| CAP | CAQ | CAR | CAT | 177.4° | 162.1° |
| CAQ | CAP | CAO | H13 | 57.1° | 146.8° |
| CAQ | CAP | CAO | H14 | 177.0° | 26.5° |
| CAQ | CAP | H15 | H16 | 120.4° | 120.1° |
| CAP | CAQ | H17 | H18 | 117.6° | 119.8° |
| CAB | CAA | CAF | H8 | 180.0° | 179.6° |
| CAB | CAA | CAF | CAE | 0.2° | 0.7° |
| CAB | CAA | CAF | OAG | 178.3° | 179.9° |
| CAA | CAB | OAH | H9 | 0.5° | 90.0° |
| CAA | CAB | CAC | H10 | 179.7° | 179.7° |
| CAM | CAD | CAE | CAF | 177.1° | 173.2° |
| CAM | CAD | CAE | CAI | 3.3° | 5.0° |
| CAM | CAD | CAC | H10 | 2.3° | 5.0° |
| CAD | CAM | CAN | H12 | 0.7° | 1.3° |
| CAD | CAE | CAF | CAA | 1.0° | 3.3° |
| CAD | CAE | CAF | CAI | 179.6° | 178.2° |
| CAD | CAE | CAF | OAG | 179.1° | 177.3° |
| CAD | CAE | CAI | OAJ | 14.2° | 144.5° |
| CAD | CAE | CAI | OAK | 176.3° | 37.8° |
| CAE | CAD | CAC | H10 | 179.5° | 177.7° |
| CAE | CAD | CAM | H11 | 66.6° | 31.2° |
| CAA | CAF | CAE | OAG | 178.1° | 179.4° |
| CAA | CAF | CAE | CAI | 178.7° | 178.6° |
| CAA | CAF | OAG | H7 | 179.4° | 89.5° |
| CAQ | CAR | OAS | CAT | 168.1° | 179.3° |
| CAQ | CAR | CAT | CAW | 93.7° | 102.9° |
| CAR | CAQ | CAP | H15 | 50.4° | 34.3° |
| CAR | CAQ | CAP | H16 | 170.7° | 85.7° |
| CAR | CAQ | H17 | H18 | 117.6° | 119.6° |
| CAQ | CAR | CAT | H19 | 144.6° | 136.9° |
| CAQ | CAR | CAT | H20 | 28.0° | 17.2° |
| OAS | CAR | CAT | CAW | 98.6° | 77.8° |
| OAS | CAR | CAQ | H17 | 110.7° | 101.6° |
| OAS | CAR | CAQ | H18 | 130.8° | 139.0° |
| OAS | CAR | CAT | H19 | 23.1° | 42.4° |
| OAS | CAR | CAT | H20 | 139.7° | 162.1° |
| CAF | CAE | CAI | OAJ | 165.5° | 33.6° |
| CAF | CAE | CAI | OAK | 4.0° | 144.0° |
| CAE | CAF | OAG | H7 | 2.5° | 90.0° |
| CAE | CAF | CAA | H8 | 179.8° | 179.7° |
| CAI | CAE | CAF | OAG | 0.6° | 0.8° |
| CAE | CAI | OAJ | OAK | 169.3° | 177.6° |
| CAE | CAI | OAJ | CAL | 162.2° | 171.1° |
| CAR | CAT | CAW | H19 | 121.7° | 120.3° |
| CAR | CAT | CAW | H20 | 121.7° | 120.3° |
| CAR | CAT | CAW | CAU | 36.7° | 124.6° |
| CAR | CAT | CAW | OAX | 160.9° | 2.8° |
| CAT | CAR | CAQ | H17 | 56.6° | 77.7° |
| CAT | CAR | CAQ | H18 | 61.8° | 41.7° |
| CAR | CAT | H19 | H20 | 114.5° | 119.8° |
| CAR | CAT | CAW | H21 | 83.7° | 115.7° |
| OAG | CAF | CAA | H8 | 1.7° | 0.3° |
| CAI | OAJ | CAL | CAU | 159.0° | 49.9° |
| CAI | OAJ | CAL | CAV | 80.2° | 173.0° |
| CAI | OAJ | CAL | H3 | 42.3° | 70.3° |
| CAL | OAJ | CAI | OAK | 7.1° | 6.5° |
| OAJ | CAL | CAU | CAV | 121.3° | 122.7° |
| OAJ | CAL | CAU | H3 | 117.2° | 120.0° |
| OAJ | CAL | CAU | CAW | 92.5° | 59.2° |
| OAJ | CAL | CAV | H3 | 123.0° | 117.1° |
| OAJ | CAL | CAU | H1 | 149.3° | 63.8° |
| OAJ | CAL | CAU | H2 | 25.7° | 178.6° |
| OAJ | CAL | CAV | H4 | 180.0° | 174.9° |
| OAJ | CAL | CAV | H5 | 60.0° | 54.8° |
| OAJ | CAL | CAV | H6 | 60.0° | 65.2° |
| CAT | CAW | CAU | CAL | 136.3° | 166.6° |
| CAT | CAW | CAU | OAX | 125.4° | 120.8° |
| CAT | CAW | CAU | H21 | 120.7° | 118.6° |
| CAT | CAW | OAX | H21 | 115.0° | 118.1° |
| CAT | CAW | CAU | H1 | 105.5° | 43.3° |
| CAT | CAW | CAU | H2 | 18.1° | 73.9° |
| CAW | CAT | H19 | H20 | 114.5° | 119.3° |
| CAT | CAW | OAX | H22 | 180.0° | 59.3° |
| CAL | CAU | CAW | H1 | 118.2° | 123.3° |
| CAL | CAU | CAW | H2 | 118.2° | 119.5° |
| CAU | CAL | CAV | H3 | 121.7° | 117.7° |
| CAL | CAU | CAW | OAX | 98.3° | 45.8° |
| CAL | CAU | H1 | H2 | 125.1° | 118.1° |
| CAU | CAL | CAV | H4 | 64.7° | 59.9° |
| CAU | CAL | CAV | H5 | 175.3° | 180.0° |
| CAU | CAL | CAV | H6 | 55.3° | 60.0° |
| CAL | CAU | CAW | H21 | 15.6° | 74.8° |
| CAW | CAU | CAL | CAV | 146.2° | 63.5° |
| CAU | CAW | OAX | H21 | 112.9° | 121.2° |
| CAW | CAU | H1 | H2 | 125.1° | 117.6° |
| CAW | CAU | CAL | H3 | 24.7° | 179.2° |
| CAU | CAW | CAT | H19 | 85.0° | 115.1° |
| CAU | CAW | CAT | H20 | 158.4° | 4.3° |
| CAU | CAW | OAX | H22 | 47.9° | 180.0° |
| CAV | CAL | CAU | H1 | 28.0° | 173.5° |
| CAV | CAL | CAU | H2 | 95.6° | 55.9° |
| CAL | CAV | H4 | H5 | 120.0° | 120.1° |
| CAL | CAV | H4 | H6 | 120.0° | 120.0° |
| CAL | CAV | H5 | H6 | 120.0° | 120.0° |
| OAX | CAW | CAU | H1 | 19.9° | 77.4° |
| OAX | CAW | CAU | H2 | 143.5° | 165.3° |
| OAX | CAW | CAT | H19 | 39.2° | 123.2° |
| OAX | CAW | CAT | H20 | 77.4° | 117.4° |
| H1 | CAU | CAL | H3 | 93.5° | 56.3° |
| H1 | CAU | CAW | H21 | 133.7° | 161.9° |
| H2 | CAU | CAL | H3 | 142.9° | 61.3° |
| H2 | CAU | CAW | H21 | 102.7° | 44.7° |
| H3 | CAL | CAV | H4 | 57.0° | 57.8° |
| H3 | CAL | CAV | H5 | 63.0° | 62.3° |
| H3 | CAL | CAV | H6 | 177.0° | 177.8° |
| H4 | CAV | H5 | H6 | 120.0° | 119.9° |
| H11 | CAM | CAN | H12 | 179.3° | 178.9° |
| H12 | CAN | CAO | H13 | 168.8° | 18.5° |
| H12 | CAN | CAO | H14 | 71.4° | 138.8° |
| H13 | CAO | CAP | H15 | 62.7° | 93.3° |
| H13 | CAO | CAP | H16 | 177.0° | 26.6° |
| H14 | CAO | CAP | H15 | 57.2° | 146.4° |
| H14 | CAO | CAP | H16 | 63.1° | 93.7° |
| H15 | CAP | CAQ | H17 | 70.4° | 154.6° |
| H15 | CAP | CAQ | H18 | 171.2° | 85.9° |
| H16 | CAP | CAQ | H17 | 49.9° | 34.5° |
| H16 | CAP | CAQ | H18 | 68.6° | 154.0° |
| H19 | CAT | CAW | H21 | 154.6° | 4.6° |
| H20 | CAT | CAW | H21 | 38.0° | 124.0° |
| H21 | CAW | OAX | H22 | 65.0° | 58.8° |
