AJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAX | CAW | doub | 1.22Å | 1.26Å | |
| CAW | OAY | sing | 1.35Å | 1.25Å | |
| CAW | CAV | sing | 1.47Å | 1.39Å | |
| CAN | CAO | sing | 1.53Å | 1.52Å | |
| CAN | OAM | sing | 1.43Å | 1.44Å | |
| CAO | OAP | sing | 1.43Å | 1.43Å | |
| CAL | OAM | sing | 1.43Å | 1.45Å | |
| CAL | CAK | sing | 1.53Å | 1.52Å | |
| CAU | CAV | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| OAP | CAQ | sing | 1.36Å | 1.37Å | |
| CAK | OAJ | sing | 1.43Å | 1.44Å | |
| CAQ | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| OAJ | CAI | sing | 1.43Å | 1.44Å | |
| CAR | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | OAF | sing | 1.36Å | 1.37Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| OAF | CAE | sing | 1.43Å | 1.44Å | |
| CAH | OAG | sing | 1.43Å | 1.44Å | |
| CAE | CAD | sing | 1.53Å | 1.53Å | |
| OAG | CAA | sing | 1.43Å | 1.44Å | |
| OAC | CAD | sing | 1.43Å | 1.44Å | |
| OAC | CAB | sing | 1.43Å | 1.43Å | |
| CAA | CAB | sing | 1.53Å | 1.52Å | |
| OAY | H1 | sing | 0.97Å | 0.95Å | |
| CAU | H2 | sing | 1.08Å | 1.08Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAD | H19 | sing | 1.09Å | 1.10Å | |
| CAD | H20 | sing | 1.09Å | 1.10Å | |
| CAE | H21 | sing | 1.09Å | 1.10Å | |
| CAE | H22 | sing | 1.09Å | 1.10Å | |
| CAS | H23 | sing | 1.08Å | 1.08Å | |
| CAT | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAX | CAW | OAY | 120.1° | 120.0° |
| OAX | CAW | CAV | 120.0° | 120.0° |
| OAY | CAW | CAV | 119.8° | 120.0° |
| CAW | OAY | H1 | 109.5° | 116.9° |
| CAW | CAV | CAU | 119.7° | 120.1° |
| CAW | CAV | CAT | 119.9° | 120.1° |
| CAO | CAN | OAM | 108.4° | 109.5° |
| CAN | CAO | OAP | 108.9° | 109.5° |
| CAN | CAO | H3 | 109.6° | 109.5° |
| CAN | CAO | H4 | 109.6° | 109.4° |
| CAO | CAN | H5 | 109.7° | 109.5° |
| CAO | CAN | H6 | 109.7° | 109.5° |
| CAN | OAM | CAL | 111.7° | 114.0° |
| OAM | CAN | H5 | 109.7° | 109.4° |
| OAM | CAN | H6 | 109.7° | 109.5° |
| CAO | OAP | CAQ | 112.4° | 117.2° |
| OAP | CAO | H3 | 109.6° | 109.5° |
| OAP | CAO | H4 | 109.6° | 109.5° |
| OAM | CAL | CAK | 111.3° | 109.5° |
| OAM | CAL | H7 | 109.0° | 109.4° |
| OAM | CAL | H8 | 109.0° | 109.4° |
| CAL | CAK | OAJ | 110.8° | 109.5° |
| CAK | CAL | H7 | 109.0° | 109.5° |
| CAK | CAL | H8 | 109.0° | 109.5° |
| CAL | CAK | H9 | 109.1° | 109.5° |
| CAL | CAK | H10 | 109.1° | 109.4° |
| CAV | CAU | CAQ | 119.1° | 119.8° |
| CAU | CAV | CAT | 120.3° | 119.8° |
| CAV | CAU | H2 | 120.4° | 120.0° |
| CAU | CAQ | OAP | 123.0° | 120.0° |
| CAU | CAQ | CAR | 120.8° | 120.0° |
| CAQ | CAU | H2 | 120.4° | 120.1° |
| CAV | CAT | CAS | 120.3° | 120.0° |
| CAV | CAT | H24 | 119.9° | 120.0° |
| OAP | CAQ | CAR | 116.2° | 120.0° |
| CAK | OAJ | CAI | 108.0° | 114.0° |
| OAJ | CAK | H9 | 109.1° | 109.5° |
| OAJ | CAK | H10 | 109.1° | 109.4° |
| CAQ | CAR | CAS | 120.1° | 120.1° |
| CAQ | CAR | OAF | 116.4° | 119.9° |
| CAT | CAS | CAR | 119.3° | 120.2° |
| CAT | CAS | H23 | 120.3° | 119.9° |
| CAS | CAT | H24 | 119.9° | 120.0° |
| OAJ | CAI | CAH | 110.3° | 109.5° |
| OAJ | CAI | H11 | 109.3° | 109.5° |
| OAJ | CAI | H12 | 109.3° | 109.4° |
| CAS | CAR | OAF | 123.5° | 119.9° |
| CAR | CAS | H23 | 120.4° | 119.9° |
| CAR | OAF | CAE | 113.2° | 116.9° |
| CAI | CAH | OAG | 110.2° | 109.5° |
| CAH | CAI | H11 | 109.3° | 109.5° |
| CAH | CAI | H12 | 109.3° | 109.5° |
| CAI | CAH | H13 | 109.3° | 109.5° |
| CAI | CAH | H14 | 109.3° | 109.5° |
| OAF | CAE | CAD | 109.2° | 109.5° |
| OAF | CAE | H21 | 109.5° | 109.4° |
| OAF | CAE | H22 | 109.5° | 109.4° |
| CAH | OAG | CAA | 108.8° | 114.0° |
| OAG | CAH | H13 | 109.3° | 109.5° |
| OAG | CAH | H14 | 109.3° | 109.5° |
| CAE | CAD | OAC | 109.3° | 109.5° |
| CAE | CAD | H19 | 109.5° | 109.5° |
| CAE | CAD | H20 | 109.5° | 109.5° |
| CAD | CAE | H21 | 109.6° | 109.5° |
| CAD | CAE | H22 | 109.6° | 109.5° |
| OAG | CAA | CAB | 110.5° | 109.5° |
| OAG | CAA | H15 | 109.2° | 109.5° |
| OAG | CAA | H16 | 109.2° | 109.5° |
| CAD | OAC | CAB | 109.8° | 114.0° |
| OAC | CAD | H19 | 109.5° | 109.5° |
| OAC | CAD | H20 | 109.5° | 109.5° |
| OAC | CAB | CAA | 109.3° | 109.5° |
| OAC | CAB | H17 | 109.5° | 109.5° |
| OAC | CAB | H18 | 109.5° | 109.5° |
| CAB | CAA | H15 | 109.2° | 109.5° |
| CAB | CAA | H16 | 109.2° | 109.5° |
| CAA | CAB | H17 | 109.5° | 109.4° |
| CAA | CAB | H18 | 109.5° | 109.4° |
| H3 | CAO | H4 | 109.5° | 109.4° |
| H5 | CAN | H6 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H9 | CAK | H10 | 109.5° | 109.5° |
| H11 | CAI | H12 | 109.4° | 109.4° |
| H13 | CAH | H14 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.4° |
| H17 | CAB | H18 | 109.5° | 109.5° |
| H19 | CAD | H20 | 109.5° | 109.4° |
| H21 | CAE | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAX | CAW | OAY | CAV | 178.9° | 179.7° |
| OAX | CAW | CAV | CAU | 18.3° | 0.3° |
| OAX | CAW | CAV | CAT | 162.2° | 180.0° |
| OAX | CAW | OAY | H1 | 0.0° | 0.0° |
| OAY | CAW | CAV | CAU | 160.6° | 180.0° |
| OAY | CAW | CAV | CAT | 18.9° | 0.3° |
| CAW | CAV | CAU | CAT | 179.5° | 179.7° |
| CAW | CAV | CAU | CAQ | 179.8° | 179.9° |
| CAW | CAV | CAT | CAS | 179.9° | 179.7° |
| CAV | CAW | OAY | H1 | 178.9° | 179.7° |
| CAW | CAV | CAU | H2 | 0.2° | 0.1° |
| CAW | CAV | CAT | H24 | 0.1° | 0.1° |
| CAO | CAN | OAM | H5 | 119.9° | 119.9° |
| CAO | CAN | OAM | H6 | 119.9° | 120.1° |
| CAN | CAO | OAP | H3 | 119.9° | 120.1° |
| CAN | CAO | OAP | H4 | 119.9° | 120.0° |
| CAO | CAN | OAM | CAL | 153.9° | 177.9° |
| CAN | CAO | OAP | CAQ | 169.4° | 170.3° |
| CAN | CAO | H3 | H4 | 120.3° | 120.0° |
| CAO | CAN | H5 | H6 | 120.5° | 120.0° |
| OAM | CAN | CAO | OAP | 54.6° | 81.3° |
| CAN | OAM | CAL | CAK | 118.1° | 176.2° |
| OAM | CAN | CAO | H3 | 65.3° | 38.7° |
| OAM | CAN | CAO | H4 | 174.5° | 158.7° |
| OAM | CAN | H5 | H6 | 120.5° | 120.0° |
| CAN | OAM | CAL | H7 | 2.2° | 56.2° |
| CAN | OAM | CAL | H8 | 121.7° | 63.7° |
| CAO | OAP | CAQ | CAU | 3.1° | 58.8° |
| CAO | OAP | CAQ | CAR | 176.2° | 121.3° |
| OAP | CAO | H3 | H4 | 120.3° | 120.0° |
| OAP | CAO | CAN | H5 | 65.2° | 158.7° |
| OAP | CAO | CAN | H6 | 174.5° | 38.7° |
| OAM | CAL | CAK | H7 | 120.3° | 120.0° |
| OAM | CAL | CAK | H8 | 120.3° | 120.0° |
| OAM | CAL | CAK | OAJ | 56.7° | 70.6° |
| CAL | OAM | CAN | H5 | 86.2° | 62.1° |
| CAL | OAM | CAN | H6 | 34.1° | 57.9° |
| OAM | CAL | H7 | H8 | 119.2° | 119.9° |
| OAM | CAL | CAK | H9 | 63.4° | 49.5° |
| OAM | CAL | CAK | H10 | 176.9° | 169.5° |
| CAL | CAK | OAJ | H9 | 120.2° | 120.0° |
| CAL | CAK | OAJ | H10 | 120.2° | 119.9° |
| CAL | CAK | OAJ | CAI | 173.5° | 178.8° |
| CAK | CAL | H7 | H8 | 119.2° | 120.1° |
| CAL | CAK | H9 | H10 | 119.4° | 120.0° |
| CAV | CAU | CAQ | H2 | 180.0° | 180.0° |
| CAV | CAU | CAQ | OAP | 179.7° | 179.7° |
| CAV | CAU | CAQ | CAR | 0.4° | 0.2° |
| CAU | CAV | CAT | CAS | 0.6° | 0.6° |
| CAU | CAV | CAT | H24 | 179.4° | 179.7° |
| CAQ | CAU | CAV | CAT | 0.7° | 0.2° |
| CAU | CAQ | OAP | CAR | 179.3° | 179.9° |
| CAU | CAQ | CAR | CAS | 0.1° | 0.2° |
| CAU | CAQ | CAR | OAF | 179.4° | 179.8° |
| CAV | CAT | CAS | H24 | 180.0° | 179.8° |
| CAV | CAT | CAS | CAR | 0.3° | 0.6° |
| CAT | CAV | CAU | H2 | 179.3° | 179.8° |
| CAV | CAT | CAS | H23 | 179.7° | 179.7° |
| OAP | CAQ | CAR | CAS | 179.4° | 179.7° |
| OAP | CAQ | CAR | OAF | 0.1° | 0.3° |
| OAP | CAQ | CAU | H2 | 0.3° | 0.3° |
| CAQ | OAP | CAO | H3 | 49.5° | 69.6° |
| CAQ | OAP | CAO | H4 | 70.7° | 50.3° |
| CAK | OAJ | CAI | CAH | 160.4° | 171.7° |
| OAJ | CAK | CAL | H7 | 177.0° | 169.5° |
| OAJ | CAK | CAL | H8 | 63.6° | 49.4° |
| OAJ | CAK | H9 | H10 | 119.4° | 120.0° |
| CAK | OAJ | CAI | H11 | 40.3° | 51.6° |
| CAK | OAJ | CAI | H12 | 79.4° | 68.3° |
| CAQ | CAR | CAS | CAT | 0.0° | 0.2° |
| CAQ | CAR | CAS | OAF | 179.5° | 180.0° |
| CAQ | CAR | OAF | CAE | 172.3° | 159.0° |
| CAR | CAQ | CAU | H2 | 179.6° | 179.8° |
| CAQ | CAR | CAS | H23 | 179.9° | 179.9° |
| CAT | CAS | CAR | H23 | 180.0° | 179.7° |
| CAT | CAS | CAR | OAF | 179.5° | 179.8° |
| OAJ | CAI | CAH | H11 | 120.1° | 120.1° |
| OAJ | CAI | CAH | H12 | 120.1° | 120.0° |
| OAJ | CAI | CAH | OAG | 60.8° | 63.6° |
| CAI | OAJ | CAK | H9 | 53.3° | 61.2° |
| CAI | OAJ | CAK | H10 | 66.3° | 58.9° |
| OAJ | CAI | H11 | H12 | 119.6° | 119.9° |
| OAJ | CAI | CAH | H13 | 179.1° | 176.4° |
| OAJ | CAI | CAH | H14 | 59.3° | 56.4° |
| CAS | CAR | OAF | CAE | 7.2° | 21.0° |
| CAR | CAS | CAT | H24 | 179.7° | 179.7° |
| CAR | OAF | CAE | CAD | 176.5° | 156.5° |
| CAR | OAF | CAE | H21 | 63.5° | 36.5° |
| CAR | OAF | CAE | H22 | 56.6° | 83.6° |
| OAF | CAR | CAS | H23 | 0.6° | 0.1° |
| CAI | CAH | OAG | H13 | 120.1° | 120.0° |
| CAI | CAH | OAG | H14 | 120.1° | 120.0° |
| CAI | CAH | OAG | CAA | 175.0° | 175.4° |
| CAH | CAI | H11 | H12 | 119.6° | 120.0° |
| CAI | CAH | H13 | H14 | 119.7° | 120.0° |
| OAF | CAE | CAD | H21 | 120.0° | 120.0° |
| OAF | CAE | CAD | H22 | 119.9° | 120.0° |
| OAF | CAE | CAD | OAC | 60.6° | 70.9° |
| OAF | CAE | CAD | H19 | 179.5° | 49.1° |
| OAF | CAE | CAD | H20 | 59.4° | 169.0° |
| OAF | CAE | H21 | H22 | 120.1° | 120.0° |
| CAH | OAG | CAA | CAB | 177.4° | 176.1° |
| OAG | CAH | CAI | H11 | 59.3° | 56.5° |
| OAG | CAH | CAI | H12 | 179.0° | 176.4° |
| OAG | CAH | H13 | H14 | 119.7° | 120.0° |
| CAH | OAG | CAA | H15 | 57.3° | 56.0° |
| CAH | OAG | CAA | H16 | 62.4° | 63.9° |
| CAE | CAD | OAC | H19 | 120.0° | 120.0° |
| CAE | CAD | OAC | H20 | 120.0° | 120.0° |
| CAE | CAD | OAC | CAB | 175.4° | 179.7° |
| CAE | CAD | H19 | H20 | 120.1° | 120.0° |
| CAD | CAE | H21 | H22 | 120.2° | 120.0° |
| OAG | CAA | CAB | OAC | 60.9° | 78.9° |
| OAG | CAA | CAB | H15 | 120.2° | 120.1° |
| OAG | CAA | CAB | H16 | 120.2° | 120.0° |
| CAA | OAG | CAH | H13 | 54.9° | 64.6° |
| CAA | OAG | CAH | H14 | 64.9° | 55.4° |
| OAG | CAA | H15 | H16 | 119.6° | 120.0° |
| OAG | CAA | CAB | H17 | 179.1° | 41.1° |
| OAG | CAA | CAB | H18 | 59.1° | 161.1° |
| CAD | OAC | CAB | CAA | 178.1° | 169.1° |
| CAD | OAC | CAB | H17 | 61.9° | 49.2° |
| CAD | OAC | CAB | H18 | 58.2° | 70.9° |
| OAC | CAD | H19 | H20 | 120.1° | 120.0° |
| OAC | CAD | CAE | H21 | 59.4° | 169.1° |
| OAC | CAD | CAE | H22 | 179.5° | 49.0° |
| OAC | CAB | CAA | H17 | 120.0° | 120.1° |
| OAC | CAB | CAA | H18 | 120.0° | 120.0° |
| OAC | CAB | CAA | H15 | 178.9° | 161.0° |
| OAC | CAB | CAA | H16 | 59.2° | 41.1° |
| OAC | CAB | H17 | H18 | 120.1° | 120.1° |
| CAB | OAC | CAD | H19 | 64.6° | 60.2° |
| CAB | OAC | CAD | H20 | 55.4° | 59.7° |
| CAB | CAA | H15 | H16 | 119.5° | 120.0° |
| CAA | CAB | H17 | H18 | 120.0° | 119.9° |
| H3 | CAO | CAN | H5 | 174.9° | 81.2° |
| H3 | CAO | CAN | H6 | 54.6° | 158.8° |
| H4 | CAO | CAN | H5 | 54.6° | 38.7° |
| H4 | CAO | CAN | H6 | 65.7° | 81.3° |
| H7 | CAL | CAK | H9 | 56.8° | 70.5° |
| H7 | CAL | CAK | H10 | 62.8° | 49.5° |
| H8 | CAL | CAK | H9 | 176.3° | 169.4° |
| H8 | CAL | CAK | H10 | 56.6° | 70.5° |
| H11 | CAI | CAH | H13 | 60.8° | 63.5° |
| H11 | CAI | CAH | H14 | 179.4° | 176.5° |
| H12 | CAI | CAH | H13 | 59.0° | 56.4° |
| H12 | CAI | CAH | H14 | 60.9° | 63.6° |
| H15 | CAA | CAB | H17 | 58.9° | 78.9° |
| H15 | CAA | CAB | H18 | 61.1° | 41.0° |
| H16 | CAA | CAB | H17 | 60.7° | 161.1° |
| H16 | CAA | CAB | H18 | 179.2° | 78.9° |
| H19 | CAD | CAE | H21 | 60.6° | 70.9° |
| H19 | CAD | CAE | H22 | 59.5° | 169.1° |
| H20 | CAD | CAE | H21 | 179.4° | 49.1° |
| H20 | CAD | CAE | H22 | 60.5° | 71.0° |
| H23 | CAS | CAT | H24 | 0.3° | 0.0° |
