Obsolete: 40J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAQ | CAH | sing | 1.43Å | 1.49Å | |
| CAH | CAG | sing | 1.55Å | 1.56Å | |
| CAH | CAI | sing | 1.54Å | 1.53Å | |
| CAG | OAR | sing | 1.43Å | 1.45Å | |
| CAG | CAK | sing | 1.55Å | 1.53Å | |
| CAK | CAN | sing | 1.53Å | 1.53Å | |
| CAK | OAJ | sing | 1.44Å | 1.44Å | |
| CAN | CL1 | sing | 1.80Å | 1.84Å | |
| OAJ | CAI | sing | 1.44Å | 1.46Å | |
| CAI | CAM | sing | 1.53Å | 1.50Å | |
| CAI | OAL | sing | 1.43Å | 1.44Å | |
| CAM | CL2 | sing | 1.80Å | 1.74Å | |
| OAL | CAE | sing | 1.43Å | 1.49Å | |
| CAE | CAD | sing | 1.53Å | 1.50Å | |
| CAE | OAF | sing | 1.43Å | 1.51Å | |
| OAF | CAA | sing | 1.43Å | 1.47Å | |
| CAA | CAB | sing | 1.53Å | 1.54Å | |
| CAA | CAO | sing | 1.53Å | 1.54Å | |
| CAO | OAS | sing | 1.43Å | 1.43Å | |
| CAB | CAC | sing | 1.53Å | 1.50Å | |
| CAB | CL3 | sing | 1.80Å | 1.85Å | |
| CAC | CAD | sing | 1.53Å | 1.46Å | |
| CAC | OAT | sing | 1.43Å | 1.39Å | |
| CAD | OAP | sing | 1.43Å | 1.42Å | |
| OAQ | H1 | sing | 0.97Å | 0.95Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| OAR | H4 | sing | 0.97Å | 0.95Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| OAS | H14 | sing | 0.97Å | 0.95Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAC | H16 | sing | 1.09Å | 1.10Å | |
| OAT | H17 | sing | 0.97Å | 0.95Å | |
| CAD | H18 | sing | 1.09Å | 1.10Å | |
| OAP | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAQ | CAH | CAG | 115.1° | 110.5° |
| OAQ | CAH | CAI | 111.5° | 110.5° |
| CAH | OAQ | H1 | 109.5° | 114.0° |
| OAQ | CAH | H2 | 109.5° | 110.4° |
| CAG | CAH | CAI | 103.1° | 104.2° |
| CAH | CAG | OAR | 110.5° | 110.9° |
| CAH | CAG | CAK | 101.8° | 102.1° |
| CAG | CAH | H2 | 108.5° | 110.5° |
| CAH | CAG | H3 | 110.3° | 111.0° |
| CAH | CAI | OAJ | 105.4° | 107.3° |
| CAH | CAI | CAM | 108.1° | 109.8° |
| CAH | CAI | OAL | 110.2° | 109.9° |
| CAI | CAH | H2 | 109.0° | 110.6° |
| OAR | CAG | CAK | 111.2° | 110.9° |
| OAR | CAG | H3 | 111.9° | 110.8° |
| CAG | OAR | H4 | 109.5° | 114.0° |
| CAG | CAK | CAN | 113.1° | 110.6° |
| CAG | CAK | OAJ | 100.4° | 103.5° |
| CAK | CAG | H3 | 110.8° | 110.9° |
| CAG | CAK | H5 | 110.3° | 110.6° |
| CAN | CAK | OAJ | 110.9° | 110.6° |
| CAK | CAN | CL1 | 111.2° | 109.5° |
| CAN | CAK | H5 | 110.2° | 110.6° |
| CAK | CAN | H6 | 109.1° | 109.5° |
| CAK | CAN | H7 | 109.0° | 109.5° |
| CAK | OAJ | CAI | 103.8° | 107.0° |
| OAJ | CAK | H5 | 111.6° | 110.7° |
| CL1 | CAN | H6 | 109.0° | 109.5° |
| CL1 | CAN | H7 | 109.0° | 109.5° |
| OAJ | CAI | CAM | 106.8° | 109.9° |
| OAJ | CAI | OAL | 118.2° | 109.9° |
| CAM | CAI | OAL | 107.9° | 110.0° |
| CAI | CAM | CL2 | 110.9° | 109.4° |
| CAI | CAM | H8 | 109.1° | 109.5° |
| CAI | CAM | H9 | 109.1° | 109.5° |
| CAI | OAL | CAE | 114.0° | 114.0° |
| CL2 | CAM | H8 | 109.1° | 109.4° |
| CL2 | CAM | H9 | 109.1° | 109.5° |
| OAL | CAE | CAD | 108.1° | 109.5° |
| OAL | CAE | OAF | 123.2° | 109.4° |
| OAL | CAE | H10 | 104.1° | 109.5° |
| CAD | CAE | OAF | 111.6° | 109.5° |
| CAE | CAD | CAC | 112.4° | 109.1° |
| CAE | CAD | OAP | 106.8° | 109.5° |
| CAD | CAE | H10 | 104.0° | 109.5° |
| CAE | CAD | H18 | 109.6° | 109.5° |
| CAE | OAF | CAA | 121.5° | 114.1° |
| OAF | CAE | H10 | 103.9° | 109.5° |
| OAF | CAA | CAB | 114.3° | 109.5° |
| OAF | CAA | CAO | 107.7° | 109.5° |
| OAF | CAA | H11 | 108.0° | 109.4° |
| CAB | CAA | CAO | 112.2° | 109.5° |
| CAA | CAB | CAC | 107.4° | 109.1° |
| CAA | CAB | CL3 | 115.1° | 109.5° |
| CAB | CAA | H11 | 107.2° | 109.5° |
| CAA | CAB | H15 | 108.3° | 109.6° |
| CAA | CAO | OAS | 108.0° | 109.5° |
| CAO | CAA | H11 | 107.2° | 109.5° |
| CAA | CAO | H12 | 109.8° | 109.5° |
| CAA | CAO | H13 | 109.9° | 109.4° |
| OAS | CAO | H12 | 109.8° | 109.5° |
| OAS | CAO | H13 | 109.8° | 109.4° |
| CAO | OAS | H14 | 109.5° | 114.1° |
| CAC | CAB | CL3 | 112.1° | 109.5° |
| CAB | CAC | CAD | 112.2° | 109.1° |
| CAB | CAC | OAT | 108.4° | 109.5° |
| CAC | CAB | H15 | 108.7° | 109.5° |
| CAB | CAC | H16 | 111.0° | 109.6° |
| CL3 | CAB | H15 | 105.1° | 109.6° |
| CAD | CAC | OAT | 100.5° | 109.5° |
| CAC | CAD | OAP | 107.3° | 109.5° |
| CAD | CAC | H16 | 111.6° | 109.6° |
| CAC | CAD | H18 | 110.1° | 109.5° |
| OAT | CAC | H16 | 112.7° | 109.6° |
| CAC | OAT | H17 | 109.5° | 114.0° |
| OAP | CAD | H18 | 110.7° | 109.6° |
| CAD | OAP | H19 | 109.5° | 114.0° |
| H6 | CAN | H7 | 109.4° | 109.5° |
| H8 | CAM | H9 | 109.5° | 109.5° |
| H12 | CAO | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAQ | CAH | CAG | CAI | 121.6° | 118.7° |
| OAQ | CAH | CAG | H2 | 123.0° | 122.5° |
| OAQ | CAH | CAI | H2 | 120.9° | 122.6° |
| OAQ | CAH | CAG | OAR | 99.3° | 102.2° |
| OAQ | CAH | CAG | CAK | 142.6° | 139.6° |
| OAQ | CAH | CAI | OAJ | 115.4° | 116.6° |
| OAQ | CAH | CAI | CAM | 130.8° | 123.9° |
| OAQ | CAH | CAI | OAL | 13.1° | 2.8° |
| OAQ | CAH | CAG | H3 | 25.0° | 21.4° |
| CAG | CAH | CAI | H2 | 115.1° | 118.7° |
| CAH | CAG | OAR | CAK | 112.2° | 112.7° |
| CAH | CAG | OAR | H3 | 123.3° | 123.7° |
| CAH | CAG | CAK | H3 | 117.3° | 118.3° |
| CAH | CAG | CAK | CAN | 162.1° | 155.5° |
| CAH | CAG | CAK | OAJ | 43.8° | 37.0° |
| CAG | CAH | CAI | OAJ | 8.6° | 2.0° |
| CAG | CAH | CAI | CAM | 105.2° | 117.4° |
| CAG | CAH | CAI | OAL | 137.1° | 121.5° |
| CAG | CAH | OAQ | H1 | 180.0° | 61.4° |
| CAH | CAG | OAR | H4 | 180.0° | 180.0° |
| CAH | CAG | CAK | H5 | 74.0° | 81.6° |
| CAI | CAH | CAG | OAR | 139.2° | 139.1° |
| CAI | CAH | CAG | CAK | 21.1° | 20.9° |
| CAH | CAI | OAJ | CAK | 37.6° | 26.5° |
| CAH | CAI | OAJ | CAM | 114.7° | 119.4° |
| CAH | CAI | OAJ | OAL | 123.6° | 119.4° |
| CAH | CAI | CAM | OAL | 119.1° | 121.1° |
| CAH | CAI | CAM | CL2 | 72.8° | 173.7° |
| CAH | CAI | OAL | CAE | 140.8° | 63.6° |
| CAI | CAH | OAQ | H1 | 63.1° | 176.2° |
| CAI | CAH | CAG | H3 | 96.6° | 97.3° |
| CAH | CAI | CAM | H8 | 47.4° | 66.4° |
| CAH | CAI | CAM | H9 | 167.0° | 53.7° |
| OAR | CAG | CAK | H3 | 125.1° | 123.5° |
| OAR | CAG | CAK | CAN | 80.3° | 86.3° |
| OAR | CAG | CAK | OAJ | 161.5° | 155.2° |
| OAR | CAG | CAH | H2 | 23.8° | 20.2° |
| OAR | CAG | CAK | H5 | 43.6° | 36.6° |
| CAG | CAK | CAN | OAJ | 111.9° | 114.0° |
| CAG | CAK | CAN | H5 | 124.0° | 122.9° |
| CAG | CAK | OAJ | H5 | 116.9° | 118.6° |
| CAG | CAK | CAN | CL1 | 145.2° | 175.0° |
| CAG | CAK | OAJ | CAI | 51.0° | 40.1° |
| CAK | CAG | CAH | H2 | 94.4° | 97.9° |
| CAK | CAG | OAR | H4 | 67.8° | 67.3° |
| CAG | CAK | CAN | H6 | 94.5° | 55.0° |
| CAG | CAK | CAN | H7 | 24.9° | 65.0° |
| CAN | CAK | OAJ | H5 | 123.3° | 122.9° |
| CAK | CAN | CL1 | H6 | 120.3° | 120.0° |
| CAK | CAN | CL1 | H7 | 120.3° | 120.0° |
| CAN | CAK | OAJ | CAI | 170.8° | 158.6° |
| CAN | CAK | CAG | H3 | 44.8° | 37.3° |
| CAK | CAN | H6 | H7 | 119.2° | 120.0° |
| OAJ | CAK | CAN | CL1 | 33.3° | 70.9° |
| CAK | OAJ | CAI | CAM | 77.2° | 92.9° |
| CAK | OAJ | CAI | OAL | 161.2° | 146.0° |
| OAJ | CAK | CAG | H3 | 73.4° | 81.2° |
| OAJ | CAK | CAN | H6 | 153.6° | 169.1° |
| OAJ | CAK | CAN | H7 | 87.0° | 49.1° |
| CL1 | CAN | CAK | H5 | 90.8° | 52.1° |
| CL1 | CAN | H6 | H7 | 119.2° | 120.0° |
| OAJ | CAI | CAM | OAL | 127.9° | 121.1° |
| OAJ | CAI | CAM | CL2 | 174.3° | 55.9° |
| OAJ | CAI | OAL | CAE | 19.7° | 178.5° |
| OAJ | CAI | CAH | H2 | 123.7° | 120.8° |
| CAI | OAJ | CAK | H5 | 65.9° | 78.5° |
| OAJ | CAI | CAM | H8 | 65.5° | 175.8° |
| OAJ | CAI | CAM | H9 | 54.1° | 64.1° |
| CAI | CAM | CL2 | H8 | 120.2° | 119.9° |
| CAI | CAM | CL2 | H9 | 120.2° | 120.0° |
| CAM | CAI | OAL | CAE | 101.4° | 57.4° |
| CAM | CAI | CAH | H2 | 9.9° | 1.3° |
| CAI | CAM | H8 | H9 | 119.3° | 120.0° |
| OAL | CAI | CAM | CL2 | 46.3° | 65.2° |
| CAI | OAL | CAE | CAD | 176.9° | 159.2° |
| CAI | OAL | CAE | OAF | 44.4° | 80.8° |
| OAL | CAI | CAH | H2 | 107.8° | 119.8° |
| OAL | CAI | CAM | H8 | 166.6° | 54.7° |
| OAL | CAI | CAM | H9 | 73.9° | 174.8° |
| CAI | OAL | CAE | H10 | 73.0° | 39.2° |
| CL2 | CAM | H8 | H9 | 119.4° | 120.0° |
| OAL | CAE | CAD | OAF | 138.4° | 120.0° |
| OAL | CAE | CAD | H10 | 110.2° | 120.0° |
| OAL | CAE | OAF | H10 | 117.4° | 120.0° |
| OAL | CAE | OAF | CAA | 100.9° | 58.9° |
| OAL | CAE | CAD | CAC | 94.5° | 62.4° |
| OAL | CAE | CAD | OAP | 22.9° | 57.5° |
| OAL | CAE | CAD | H18 | 142.8° | 177.7° |
| CAD | CAE | OAF | H10 | 111.5° | 120.0° |
| CAD | CAE | OAF | CAA | 30.2° | 61.1° |
| CAE | CAD | CAC | CAB | 63.8° | 57.0° |
| CAE | CAD | CAC | OAP | 117.1° | 119.9° |
| CAE | CAD | CAC | H18 | 122.4° | 119.9° |
| CAE | CAD | CAC | OAT | 178.8° | 176.8° |
| CAE | CAD | OAP | H18 | 119.2° | 120.2° |
| CAE | CAD | CAC | H16 | 61.4° | 63.0° |
| CAE | CAD | OAP | H19 | 180.0° | 180.0° |
| CAE | OAF | CAA | CAB | 32.4° | 61.1° |
| CAE | OAF | CAA | CAO | 157.8° | 178.9° |
| OAF | CAE | CAD | CAC | 43.9° | 57.6° |
| OAF | CAE | CAD | OAP | 161.3° | 177.5° |
| CAE | OAF | CAA | H11 | 86.7° | 58.9° |
| OAF | CAE | CAD | H18 | 78.8° | 62.3° |
| OAF | CAA | CAB | CAO | 123.0° | 120.0° |
| OAF | CAA | CAB | H11 | 119.6° | 120.0° |
| OAF | CAA | CAO | H11 | 116.0° | 120.0° |
| OAF | CAA | CAO | OAS | 60.3° | 64.9° |
| OAF | CAA | CAB | CAC | 45.3° | 57.6° |
| OAF | CAA | CAB | CL3 | 80.2° | 62.3° |
| CAA | OAF | CAE | H10 | 141.7° | 178.9° |
| OAF | CAA | CAO | H12 | 179.9° | 175.0° |
| OAF | CAA | CAO | H13 | 59.4° | 55.1° |
| OAF | CAA | CAB | H15 | 162.5° | 177.5° |
| CAB | CAA | CAO | H11 | 117.4° | 120.0° |
| CAB | CAA | CAO | OAS | 173.0° | 175.1° |
| CAA | CAB | CAC | CL3 | 127.3° | 119.9° |
| CAA | CAB | CAC | H15 | 116.9° | 119.9° |
| CAA | CAB | CL3 | H15 | 119.0° | 120.2° |
| CAA | CAB | CAC | CAD | 62.4° | 57.0° |
| CAA | CAB | CAC | OAT | 172.4° | 176.8° |
| CAB | CAA | CAO | H12 | 53.3° | 55.0° |
| CAB | CAA | CAO | H13 | 67.2° | 65.0° |
| CAA | CAB | CAC | H16 | 63.2° | 63.0° |
| CAA | CAO | OAS | H12 | 119.8° | 120.1° |
| CAA | CAO | OAS | H13 | 119.8° | 120.0° |
| CAO | CAA | CAB | CAC | 168.3° | 177.6° |
| CAO | CAA | CAB | CL3 | 42.7° | 57.7° |
| CAA | CAO | H12 | H13 | 120.7° | 119.9° |
| CAA | CAO | OAS | H14 | 180.0° | 180.0° |
| CAO | CAA | CAB | H15 | 74.5° | 62.5° |
| OAS | CAO | CAA | H11 | 55.7° | 55.0° |
| OAS | CAO | H12 | H13 | 120.7° | 120.0° |
| CAC | CAB | CL3 | H15 | 117.9° | 120.2° |
| CAB | CAC | CAD | OAT | 115.0° | 119.8° |
| CAB | CAC | CAD | H16 | 125.3° | 120.0° |
| CAB | CAC | OAT | H16 | 123.3° | 120.2° |
| CAB | CAC | CAD | OAP | 179.1° | 176.9° |
| CAC | CAB | CAA | H11 | 74.3° | 62.4° |
| CAB | CAC | OAT | H17 | 180.0° | 60.1° |
| CAB | CAC | CAD | H18 | 58.6° | 62.9° |
| CL3 | CAB | CAC | CAD | 65.0° | 62.9° |
| CL3 | CAB | CAC | OAT | 45.1° | 56.9° |
| CL3 | CAB | CAA | H11 | 160.1° | 177.7° |
| CL3 | CAB | CAC | H16 | 169.4° | 177.2° |
| CAD | CAC | OAT | H16 | 118.9° | 120.2° |
| CAC | CAD | OAP | H18 | 120.1° | 120.2° |
| CAC | CAD | CAE | H10 | 155.3° | 177.6° |
| CAD | CAC | CAB | H15 | 179.3° | 176.9° |
| CAD | CAC | OAT | H17 | 62.3° | 179.6° |
| CAC | CAD | OAP | H19 | 59.3° | 60.3° |
| OAT | CAC | CAD | OAP | 64.1° | 63.3° |
| OAT | CAC | CAB | H15 | 70.7° | 63.3° |
| OAT | CAC | CAD | H18 | 56.4° | 56.9° |
| OAP | CAD | CAE | H10 | 87.3° | 62.5° |
| OAP | CAD | CAC | H16 | 55.6° | 56.9° |
| H1 | OAQ | CAH | H2 | 57.5° | 61.1° |
| H2 | CAH | CAG | H3 | 148.0° | 143.8° |
| H3 | CAG | OAR | H4 | 56.6° | 56.3° |
| H3 | CAG | CAK | H5 | 168.7° | 160.1° |
| H5 | CAK | CAN | H6 | 29.4° | 67.9° |
| H5 | CAK | CAN | H7 | 148.9° | 172.1° |
| H10 | CAE | CAD | H18 | 32.6° | 57.7° |
| H11 | CAA | CAO | H12 | 64.1° | 65.0° |
| H11 | CAA | CAO | H13 | 175.4° | 175.0° |
| H11 | CAA | CAB | H15 | 42.9° | 57.5° |
| H12 | CAO | OAS | H14 | 60.2° | 59.9° |
| H13 | CAO | OAS | H14 | 60.2° | 60.0° |
| H15 | CAB | CAC | H16 | 53.7° | 57.0° |
| H16 | CAC | OAT | H17 | 56.7° | 60.1° |
| H16 | CAC | CAD | H18 | 176.2° | 177.1° |
| H18 | CAD | OAP | H19 | 60.8° | 59.9° |
