J3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAA | doub | 1.33Å | 1.59Å | |
| CAA | CAB | sing | 1.43Å | 1.55Å | |
| CAB | CAC | trip | 1.17Å | 1.42Å | |
| CAC | CAD | sing | 1.38Å | 1.38Å | |
| CAD | CAE | trip | 1.17Å | 1.41Å | |
| CAE | CAF | sing | 1.43Å | 1.22Å | |
| OAP | CAI | sing | 1.43Å | 1.41Å | |
| CAF | CAG | doub | 1.33Å | 1.51Å | |
| CAG | CAH | sing | 1.51Å | 1.52Å | |
| CAI | CAH | sing | 1.53Å | 1.50Å | |
| CAI | CAJ | sing | 1.53Å | 1.55Å | |
| CAJ | CAK | sing | 1.53Å | 1.51Å | |
| CAJ | OAQ | sing | 1.43Å | 1.44Å | |
| CAK | CAL | sing | 1.53Å | 1.52Å | |
| CAL | CAM | sing | 1.53Å | 1.52Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| CAN | CAO | sing | 1.51Å | 1.52Å | |
| CAO | OAS | doub | 1.21Å | 1.24Å | |
| CAO | OAR | sing | 1.34Å | 1.26Å | |
| OAR | H1 | sing | 0.97Å | 0.95Å | |
| CAN | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| OAQ | H11 | sing | 0.97Å | 0.95Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| OAP | H13 | sing | 0.97Å | 0.95Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAA | H19 | sing | 1.08Å | 1.08Å | |
| CAT | H20 | sing | 1.08Å | 1.08Å | |
| CAT | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAA | CAB | 123.3° | 120.0° |
| CAT | CAA | H19 | 118.3° | 120.0° |
| CAA | CAT | H20 | 120.0° | 120.0° |
| CAA | CAT | H21 | 120.0° | 120.0° |
| CAA | CAB | CAC | 177.9° | 180.0° |
| CAB | CAA | H19 | 118.4° | 120.0° |
| CAB | CAC | CAD | 176.4° | 180.0° |
| CAC | CAD | CAE | 174.7° | 180.0° |
| CAD | CAE | CAF | 173.0° | 180.0° |
| CAE | CAF | CAG | 122.0° | 120.0° |
| CAE | CAF | H17 | 119.0° | 120.0° |
| OAP | CAI | CAH | 107.5° | 109.4° |
| OAP | CAI | CAJ | 107.3° | 109.5° |
| OAP | CAI | H12 | 111.5° | 109.5° |
| CAI | OAP | H13 | 109.5° | 114.0° |
| CAF | CAG | CAH | 119.6° | 120.1° |
| CAF | CAG | H16 | 120.2° | 120.0° |
| CAG | CAF | H17 | 119.1° | 120.0° |
| CAG | CAH | CAI | 109.5° | 109.5° |
| CAG | CAH | H14 | 109.5° | 109.4° |
| CAG | CAH | H15 | 109.5° | 109.5° |
| CAH | CAG | H16 | 120.2° | 120.0° |
| CAH | CAI | CAJ | 110.8° | 109.5° |
| CAH | CAI | H12 | 110.2° | 109.5° |
| CAI | CAH | H14 | 109.5° | 109.5° |
| CAI | CAH | H15 | 109.4° | 109.5° |
| CAI | CAJ | CAK | 109.5° | 109.4° |
| CAI | CAJ | OAQ | 112.1° | 109.5° |
| CAI | CAJ | H10 | 108.3° | 109.5° |
| CAJ | CAI | H12 | 109.5° | 109.5° |
| CAK | CAJ | OAQ | 108.3° | 109.5° |
| CAJ | CAK | CAL | 106.9° | 109.5° |
| CAJ | CAK | H8 | 110.1° | 109.5° |
| CAJ | CAK | H9 | 110.1° | 109.4° |
| CAK | CAJ | H10 | 108.8° | 109.4° |
| OAQ | CAJ | H10 | 109.8° | 109.5° |
| CAJ | OAQ | H11 | 109.5° | 114.0° |
| CAK | CAL | CAM | 104.5° | 109.5° |
| CAK | CAL | H6 | 110.7° | 109.5° |
| CAK | CAL | H7 | 110.7° | 109.4° |
| CAL | CAK | H8 | 110.1° | 109.5° |
| CAL | CAK | H9 | 110.1° | 109.5° |
| CAL | CAM | CAN | 105.4° | 109.5° |
| CAL | CAM | H4 | 110.5° | 109.5° |
| CAL | CAM | H5 | 110.5° | 109.4° |
| CAM | CAL | H6 | 110.7° | 109.5° |
| CAM | CAL | H7 | 110.7° | 109.5° |
| CAM | CAN | CAO | 105.7° | 109.5° |
| CAM | CAN | H2 | 110.4° | 109.5° |
| CAM | CAN | H3 | 110.4° | 109.4° |
| CAN | CAM | H4 | 110.5° | 109.5° |
| CAN | CAM | H5 | 110.5° | 109.5° |
| CAN | CAO | OAS | 115.2° | 120.0° |
| CAN | CAO | OAR | 119.2° | 120.0° |
| CAO | CAN | H2 | 110.4° | 109.5° |
| CAO | CAN | H3 | 110.4° | 109.5° |
| OAS | CAO | OAR | 125.6° | 120.0° |
| CAO | OAR | H1 | 109.5° | 117.0° |
| H2 | CAN | H3 | 109.4° | 109.4° |
| H4 | CAM | H5 | 109.5° | 109.4° |
| H6 | CAL | H7 | 109.5° | 109.4° |
| H8 | CAK | H9 | 109.5° | 109.5° |
| H14 | CAH | H15 | 109.5° | 109.5° |
| H20 | CAT | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAA | CAB | H19 | 180.0° | 180.0° |
| CAT | CAA | CAB | CAC | 78.9° | 55.0° |
| CAA | CAT | H20 | H21 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 52.8° | 149.6° |
| CAB | CAA | CAT | H20 | 180.0° | 0.0° |
| CAB | CAA | CAT | H21 | 0.0° | 180.0° |
| CAB | CAC | CAD | CAE | 8.6° | 180.0° |
| CAC | CAB | CAA | H19 | 101.1° | 124.9° |
| CAC | CAD | CAE | CAF | 3.5° | 152.6° |
| CAD | CAE | CAF | CAG | 160.8° | 127.9° |
| CAD | CAE | CAF | H17 | 19.2° | 52.2° |
| CAE | CAF | CAG | H17 | 180.0° | 179.9° |
| CAE | CAF | CAG | CAH | 173.5° | 180.0° |
| CAE | CAF | CAG | H16 | 6.5° | 0.1° |
| OAP | CAI | CAH | CAG | 32.4° | 65.0° |
| OAP | CAI | CAH | CAJ | 117.0° | 120.0° |
| OAP | CAI | CAH | H12 | 121.7° | 120.0° |
| OAP | CAI | CAJ | H12 | 121.1° | 120.0° |
| OAP | CAI | CAJ | CAK | 130.0° | 60.0° |
| OAP | CAI | CAJ | OAQ | 109.8° | NaN° |
| OAP | CAI | CAJ | H10 | 11.4° | 60.0° |
| OAP | CAI | CAH | H14 | 87.6° | 175.0° |
| OAP | CAI | CAH | H15 | 152.4° | 55.0° |
| CAF | CAG | CAH | H16 | 180.0° | 179.9° |
| CAF | CAG | CAH | CAI | 87.7° | 125.0° |
| CAF | CAG | CAH | H14 | 152.3° | 5.0° |
| CAF | CAG | CAH | H15 | 32.2° | 114.9° |
| CAG | CAH | CAI | H14 | 120.0° | 120.0° |
| CAG | CAH | CAI | H15 | 120.0° | 120.0° |
| CAG | CAH | CAI | CAJ | 149.4° | 174.9° |
| CAG | CAH | CAI | H12 | 89.3° | 54.9° |
| CAG | CAH | H14 | H15 | 120.0° | 120.0° |
| CAH | CAG | CAF | H17 | 6.5° | 0.1° |
| CAH | CAI | CAJ | H12 | 121.7° | 120.0° |
| CAH | CAI | CAJ | CAK | 112.9° | 180.0° |
| CAH | CAI | CAJ | OAQ | 7.3° | 60.0° |
| CAH | CAI | CAJ | H10 | 128.6° | 60.0° |
| CAH | CAI | OAP | H13 | 180.0° | 60.0° |
| CAI | CAH | H14 | H15 | 120.0° | 120.0° |
| CAI | CAH | CAG | H16 | 92.3° | 55.1° |
| CAI | CAJ | CAK | OAQ | 122.6° | 120.0° |
| CAI | CAJ | CAK | H10 | 118.2° | 120.0° |
| CAI | CAJ | OAQ | H10 | 120.4° | 120.0° |
| CAI | CAJ | CAK | CAL | 179.0° | 175.0° |
| CAI | CAJ | CAK | H8 | 59.4° | 55.0° |
| CAI | CAJ | CAK | H9 | 61.4° | 65.0° |
| CAI | CAJ | OAQ | H11 | 180.0° | 60.0° |
| CAJ | CAI | OAP | H13 | 60.7° | 60.0° |
| CAJ | CAI | CAH | H14 | 29.4° | 55.0° |
| CAJ | CAI | CAH | H15 | 90.6° | 65.0° |
| CAK | CAJ | OAQ | H10 | 118.7° | 120.0° |
| CAJ | CAK | CAL | H8 | 119.6° | 120.0° |
| CAJ | CAK | CAL | H9 | 119.6° | 119.9° |
| CAJ | CAK | CAL | CAM | 156.2° | 180.0° |
| CAJ | CAK | CAL | H6 | 37.0° | 59.9° |
| CAJ | CAK | CAL | H7 | 84.6° | 60.0° |
| CAJ | CAK | H8 | H9 | 121.2° | 120.0° |
| CAK | CAJ | OAQ | H11 | 59.0° | 60.0° |
| CAK | CAJ | CAI | H12 | 8.8° | 60.1° |
| OAQ | CAJ | CAK | CAL | 56.5° | 65.0° |
| OAQ | CAJ | CAK | H8 | 63.2° | 175.0° |
| OAQ | CAJ | CAK | H9 | 176.0° | 55.0° |
| OAQ | CAJ | CAI | H12 | 129.1° | 60.0° |
| CAK | CAL | CAM | H6 | 119.2° | 120.1° |
| CAK | CAL | CAM | H7 | 119.2° | 120.0° |
| CAK | CAL | CAM | CAN | 165.6° | 180.0° |
| CAK | CAL | CAM | H4 | 46.2° | 59.9° |
| CAK | CAL | CAM | H5 | 75.0° | 60.0° |
| CAK | CAL | H6 | H7 | 122.3° | 119.9° |
| CAL | CAK | H8 | H9 | 121.2° | 120.0° |
| CAL | CAK | CAJ | H10 | 62.8° | 55.0° |
| CAL | CAM | CAN | H4 | 119.4° | 120.1° |
| CAL | CAM | CAN | H5 | 119.4° | 119.9° |
| CAL | CAM | CAN | CAO | 154.0° | 180.0° |
| CAL | CAM | CAN | H2 | 86.6° | 59.9° |
| CAL | CAM | CAN | H3 | 34.6° | 60.0° |
| CAL | CAM | H4 | H5 | 121.9° | 119.9° |
| CAM | CAL | H6 | H7 | 122.3° | 120.0° |
| CAM | CAL | CAK | H8 | 84.2° | 60.0° |
| CAM | CAL | CAK | H9 | 36.6° | 60.1° |
| CAM | CAN | CAO | H2 | 119.4° | 120.1° |
| CAM | CAN | CAO | H3 | 119.4° | 120.0° |
| CAM | CAN | CAO | OAS | 129.7° | 0.0° |
| CAM | CAN | CAO | OAR | 50.5° | 180.0° |
| CAM | CAN | H2 | H3 | 121.7° | 119.9° |
| CAN | CAM | H4 | H5 | 121.9° | 120.0° |
| CAN | CAM | CAL | H6 | 75.2° | 59.9° |
| CAN | CAM | CAL | H7 | 46.4° | 60.0° |
| CAN | CAO | OAS | OAR | 179.7° | 180.0° |
| CAN | CAO | OAR | H1 | 179.7° | 180.0° |
| CAO | CAN | H2 | H3 | 121.7° | 120.0° |
| CAO | CAN | CAM | H4 | 34.6° | 59.9° |
| CAO | CAN | CAM | H5 | 86.6° | 60.1° |
| OAS | CAO | OAR | H1 | 0.0° | 0.0° |
| OAS | CAO | CAN | H2 | 10.3° | 120.0° |
| OAS | CAO | CAN | H3 | 110.9° | 120.0° |
| OAR | CAO | CAN | H2 | 170.0° | 60.0° |
| OAR | CAO | CAN | H3 | 68.9° | 60.0° |
| H2 | CAN | CAM | H4 | 154.1° | 180.0° |
| H2 | CAN | CAM | H5 | 32.8° | 60.0° |
| H3 | CAN | CAM | H4 | 84.8° | 60.1° |
| H3 | CAN | CAM | H5 | 153.9° | 180.0° |
| H4 | CAM | CAL | H6 | 165.4° | 180.0° |
| H4 | CAM | CAL | H7 | 73.0° | 60.0° |
| H5 | CAM | CAL | H6 | 44.2° | 60.0° |
| H5 | CAM | CAL | H7 | 165.7° | 180.0° |
| H6 | CAL | CAK | H8 | 156.6° | 180.0° |
| H6 | CAL | CAK | H9 | 82.6° | 60.0° |
| H7 | CAL | CAK | H8 | 35.0° | 60.0° |
| H7 | CAL | CAK | H9 | 155.8° | 180.0° |
| H8 | CAK | CAJ | H10 | 177.6° | 65.0° |
| H9 | CAK | CAJ | H10 | 56.8° | 175.0° |
| H10 | CAJ | OAQ | H11 | 59.6° | 180.0° |
| H10 | CAJ | CAI | H12 | 109.7° | 180.0° |
| H12 | CAI | OAP | H13 | 59.1° | 180.0° |
| H12 | CAI | CAH | H14 | 150.7° | 65.0° |
| H12 | CAI | CAH | H15 | 30.7° | 175.0° |
| H14 | CAH | CAG | H16 | 27.7° | 175.0° |
| H15 | CAH | CAG | H16 | 147.7° | 65.0° |
| H16 | CAG | CAF | H17 | 173.5° | 180.0° |
| H19 | CAA | CAT | H20 | 0.0° | 180.0° |
| H19 | CAA | CAT | H21 | 180.0° | 0.0° |
