JCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | sing | 1.53Å | 1.47Å | |
| CAJ | NAI | sing | 1.47Å | 1.47Å | |
| OAQ | CAH | doub | 1.21Å | 1.24Å | |
| NAI | CAH | sing | 1.34Å | 1.33Å | |
| NAI | CAE | sing | 1.40Å | 1.32Å | |
| CAH | CAG | sing | 1.51Å | 1.40Å | |
| CAF | CAE | doub | 1.39Å | 1.36Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.36Å | Aromatic |
| CAA | CAB | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CAD | sing | 1.51Å | 1.41Å | |
| CAD | CAC | doub | 1.38Å | 1.35Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.41Å | Aromatic |
| CAB | NAL | sing | 1.40Å | 1.37Å | |
| NAL | SAM | sing | 1.66Å | 1.67Å | |
| OAO | SAM | doub | 1.42Å | 1.46Å | |
| SAM | OAP | doub | 1.42Å | 1.54Å | |
| SAM | CAN | sing | 1.81Å | 1.93Å | |
| CAR | CAN | sing | 1.53Å | 1.51Å | |
| CAR | CAS | sing | 1.53Å | 1.50Å | |
| CAN | CAV | sing | 1.53Å | 1.53Å | |
| CAS | CAT | sing | 1.53Å | 1.51Å | |
| CAV | CAU | sing | 1.53Å | 1.49Å | |
| CAT | CAU | sing | 1.53Å | 1.50Å | |
| CAR | H1 | sing | 1.09Å | 1.10Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CAT | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAU | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| CAV | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| NAL | H12 | sing | 0.97Å | 1.00Å | |
| CAC | H13 | sing | 1.08Å | 1.08Å | |
| CAA | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| CAG | H17 | sing | 1.09Å | 1.10Å | |
| CAJ | H18 | sing | 1.09Å | 1.10Å | |
| CAJ | H19 | sing | 1.09Å | 1.10Å | |
| CAK | H20 | sing | 1.09Å | 1.10Å | |
| CAK | H21 | sing | 1.09Å | 1.10Å | |
| CAK | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | NAI | 110.7° | 109.4° |
| CAK | CAJ | H18 | 109.2° | 109.4° |
| CAK | CAJ | H19 | 109.2° | 109.5° |
| CAJ | CAK | H20 | 109.5° | 109.5° |
| CAJ | CAK | H21 | 109.5° | 109.5° |
| CAJ | CAK | H22 | 109.5° | 109.5° |
| CAJ | NAI | CAH | 125.7° | 123.9° |
| CAJ | NAI | CAE | 124.8° | 123.9° |
| NAI | CAJ | H18 | 109.2° | 109.5° |
| NAI | CAJ | H19 | 109.2° | 109.5° |
| OAQ | CAH | NAI | 123.2° | 126.5° |
| OAQ | CAH | CAG | 127.2° | 126.4° |
| CAH | NAI | CAE | 109.5° | 112.2° |
| NAI | CAH | CAG | 109.2° | 107.2° |
| NAI | CAE | CAF | 129.2° | 130.7° |
| NAI | CAE | CAD | 109.1° | 110.2° |
| CAH | CAG | CAD | 104.2° | 104.1° |
| CAH | CAG | H16 | 110.8° | 110.5° |
| CAH | CAG | H17 | 110.8° | 110.6° |
| CAE | CAF | CAA | 120.2° | 120.2° |
| CAF | CAE | CAD | 121.6° | 119.1° |
| CAE | CAF | H15 | 119.9° | 119.9° |
| CAF | CAA | CAB | 119.3° | 120.3° |
| CAF | CAA | H14 | 120.4° | 119.8° |
| CAA | CAF | H15 | 119.9° | 119.9° |
| CAE | CAD | CAG | 107.8° | 106.4° |
| CAE | CAD | CAC | 118.5° | 120.9° |
| CAA | CAB | CAC | 117.5° | 119.7° |
| CAA | CAB | NAL | 124.8° | 120.1° |
| CAB | CAA | H14 | 120.3° | 119.9° |
| CAG | CAD | CAC | 133.6° | 132.7° |
| CAD | CAG | H16 | 110.8° | 110.5° |
| CAD | CAG | H17 | 110.8° | 110.5° |
| CAD | CAC | CAB | 122.7° | 119.8° |
| CAD | CAC | H13 | 118.7° | 120.1° |
| CAC | CAB | NAL | 117.5° | 120.1° |
| CAB | CAC | H13 | 118.6° | 120.1° |
| CAB | NAL | SAM | 125.0° | 120.0° |
| CAB | NAL | H12 | 105.5° | 120.0° |
| NAL | SAM | OAO | 112.2° | 104.2° |
| NAL | SAM | OAP | 106.5° | 104.3° |
| NAL | SAM | CAN | 109.2° | 104.5° |
| SAM | NAL | H12 | 105.4° | 120.0° |
| OAO | SAM | OAP | 113.5° | 121.0° |
| OAO | SAM | CAN | 106.8° | 110.6° |
| OAP | SAM | CAN | 108.7° | 110.6° |
| SAM | CAN | CAR | 108.9° | 109.4° |
| SAM | CAN | CAV | 109.3° | 109.5° |
| SAM | CAN | H11 | 106.1° | 109.5° |
| CAN | CAR | CAS | 111.2° | 109.5° |
| CAR | CAN | CAV | 110.9° | 109.4° |
| CAN | CAR | H1 | 109.1° | 109.5° |
| CAN | CAR | H2 | 109.0° | 109.5° |
| CAR | CAN | H11 | 110.8° | 109.5° |
| CAR | CAS | CAT | 103.9° | 109.5° |
| CAS | CAR | H1 | 109.0° | 109.4° |
| CAS | CAR | H2 | 109.0° | 109.5° |
| CAR | CAS | H3 | 110.8° | 109.4° |
| CAR | CAS | H4 | 110.8° | 109.5° |
| CAN | CAV | CAU | 104.5° | 109.5° |
| CAN | CAV | H9 | 110.7° | 109.4° |
| CAN | CAV | H10 | 110.7° | 109.5° |
| CAV | CAN | H11 | 110.6° | 109.5° |
| CAS | CAT | CAU | 112.5° | 109.5° |
| CAT | CAS | H3 | 110.8° | 109.5° |
| CAT | CAS | H4 | 110.9° | 109.5° |
| CAS | CAT | H5 | 108.7° | 109.5° |
| CAS | CAT | H6 | 108.7° | 109.5° |
| CAV | CAU | CAT | 108.9° | 109.4° |
| CAV | CAU | H7 | 109.6° | 109.5° |
| CAV | CAU | H8 | 109.6° | 109.5° |
| CAU | CAV | H9 | 110.7° | 109.4° |
| CAU | CAV | H10 | 110.7° | 109.5° |
| CAU | CAT | H5 | 108.7° | 109.4° |
| CAU | CAT | H6 | 108.7° | 109.5° |
| CAT | CAU | H7 | 109.6° | 109.5° |
| CAT | CAU | H8 | 109.6° | 109.5° |
| H1 | CAR | H2 | 109.5° | 109.4° |
| H3 | CAS | H4 | 109.5° | 109.4° |
| H5 | CAT | H6 | 109.5° | 109.4° |
| H7 | CAU | H8 | 109.5° | 109.5° |
| H9 | CAV | H10 | 109.5° | 109.4° |
| H16 | CAG | H17 | 109.5° | 110.5° |
| H18 | CAJ | H19 | 109.5° | 109.5° |
| H20 | CAK | H21 | 109.5° | 109.4° |
| H20 | CAK | H22 | 109.5° | 109.5° |
| H21 | CAK | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | NAI | H18 | 120.2° | 119.9° |
| CAK | CAJ | NAI | H19 | 120.2° | 120.0° |
| CAK | CAJ | NAI | CAH | 95.5° | 90.0° |
| CAK | CAJ | NAI | CAE | 86.6° | 89.6° |
| CAK | CAJ | H18 | H19 | 119.4° | 120.0° |
| CAJ | CAK | H20 | H21 | 120.0° | 120.0° |
| CAJ | CAK | H20 | H22 | 120.0° | 120.1° |
| CAJ | CAK | H21 | H22 | 120.0° | 120.0° |
| CAJ | NAI | CAH | OAQ | 5.0° | 0.1° |
| CAJ | NAI | CAH | CAE | 178.2° | 179.7° |
| CAJ | NAI | CAH | CAG | 178.5° | 180.0° |
| CAJ | NAI | CAE | CAF | 1.6° | 0.2° |
| CAJ | NAI | CAE | CAD | 178.2° | 180.0° |
| NAI | CAJ | H18 | H19 | 119.5° | 120.1° |
| NAI | CAJ | CAK | H20 | 180.0° | 60.0° |
| NAI | CAJ | CAK | H21 | 60.0° | 60.0° |
| NAI | CAJ | CAK | H22 | 60.0° | 180.0° |
| OAQ | CAH | NAI | CAG | 173.5° | 179.8° |
| OAQ | CAH | NAI | CAE | 176.8° | 179.8° |
| OAQ | CAH | CAG | CAD | 178.2° | 179.9° |
| OAQ | CAH | CAG | H16 | 59.1° | 61.4° |
| OAQ | CAH | CAG | H17 | 62.6° | 61.3° |
| CAH | NAI | CAE | CAF | 179.9° | 179.9° |
| CAH | NAI | CAE | CAD | 0.0° | 0.3° |
| NAI | CAH | CAG | CAD | 5.0° | 0.2° |
| NAI | CAH | CAG | H16 | 114.1° | 118.4° |
| NAI | CAH | CAG | H17 | 124.2° | 118.9° |
| CAH | NAI | CAJ | H18 | 24.7° | 150.0° |
| CAH | NAI | CAJ | H19 | 144.4° | 30.0° |
| CAE | NAI | CAH | CAG | 3.2° | 0.4° |
| NAI | CAE | CAF | CAD | 179.8° | 179.8° |
| NAI | CAE | CAF | CAA | 178.9° | 180.0° |
| NAI | CAE | CAD | CAG | 3.3° | 0.2° |
| NAI | CAE | CAD | CAC | 179.7° | 179.7° |
| NAI | CAE | CAF | H15 | 1.1° | 0.3° |
| CAE | NAI | CAJ | H18 | 153.2° | 30.3° |
| CAE | NAI | CAJ | H19 | 33.6° | 150.4° |
| CAH | CAG | CAD | CAE | 5.0° | 0.0° |
| CAH | CAG | CAD | H16 | 119.2° | 118.7° |
| CAH | CAG | CAD | H17 | 119.2° | 118.7° |
| CAH | CAG | CAD | CAC | 179.4° | 179.4° |
| CAH | CAG | H16 | H17 | 122.5° | 122.7° |
| CAE | CAF | CAA | H15 | 180.0° | 179.7° |
| CAE | CAF | CAA | CAB | 2.4° | 0.0° |
| CAF | CAE | CAD | CAG | 176.9° | 180.0° |
| CAF | CAE | CAD | CAC | 0.5° | 0.5° |
| CAE | CAF | CAA | H14 | 177.6° | 180.0° |
| CAA | CAF | CAE | CAD | 0.9° | 0.3° |
| CAF | CAA | CAB | H14 | 180.0° | 179.9° |
| CAF | CAA | CAB | CAC | 2.4° | 0.0° |
| CAF | CAA | CAB | NAL | 177.0° | 179.8° |
| CAE | CAD | CAG | CAC | 175.7° | 179.4° |
| CAE | CAD | CAC | CAB | 0.3° | 0.5° |
| CAE | CAD | CAC | H13 | 179.7° | 179.5° |
| CAD | CAE | CAF | H15 | 179.1° | 180.0° |
| CAE | CAD | CAG | H16 | 114.2° | 118.6° |
| CAE | CAD | CAG | H17 | 124.1° | 118.8° |
| CAA | CAB | CAC | CAD | 1.1° | 0.2° |
| CAA | CAB | CAC | NAL | 174.9° | 179.8° |
| CAA | CAB | NAL | SAM | 45.4° | 75.5° |
| CAA | CAB | NAL | H12 | 167.5° | 104.6° |
| CAA | CAB | CAC | H13 | 178.9° | 179.7° |
| CAB | CAA | CAF | H15 | 177.6° | 179.7° |
| CAG | CAD | CAC | CAB | 175.6° | 179.9° |
| CAG | CAD | CAC | H13 | 4.4° | 0.1° |
| CAD | CAG | H16 | H17 | 122.4° | 122.6° |
| CAD | CAC | CAB | H13 | 180.0° | 180.0° |
| CAD | CAC | CAB | NAL | 176.1° | 180.0° |
| CAC | CAD | CAG | H16 | 61.5° | 61.9° |
| CAC | CAD | CAG | H17 | 60.2° | 60.7° |
| CAC | CAB | NAL | SAM | 140.1° | 104.8° |
| CAC | CAB | NAL | H12 | 18.0° | 75.1° |
| CAC | CAB | CAA | H14 | 177.6° | 180.0° |
| CAB | NAL | SAM | H12 | 122.1° | 179.9° |
| CAB | NAL | SAM | OAO | 45.9° | 178.5° |
| CAB | NAL | SAM | OAP | 170.6° | 50.7° |
| CAB | NAL | SAM | CAN | 72.3° | 65.4° |
| NAL | CAB | CAC | H13 | 3.9° | 0.0° |
| NAL | CAB | CAA | H14 | 3.0° | 0.3° |
| NAL | SAM | OAO | OAP | 120.7° | 116.7° |
| NAL | SAM | OAO | CAN | 119.6° | 111.8° |
| NAL | SAM | OAP | CAN | 117.5° | 111.8° |
| NAL | SAM | CAN | CAR | 71.9° | 179.9° |
| NAL | SAM | CAN | CAV | 49.4° | 60.0° |
| NAL | SAM | CAN | H11 | 168.8° | 60.1° |
| OAO | SAM | OAP | CAN | 118.6° | 131.5° |
| OAO | SAM | CAN | CAR | 49.6° | 68.3° |
| OAO | SAM | CAN | CAV | 170.9° | 51.6° |
| OAO | SAM | CAN | H11 | 69.7° | 171.7° |
| OAO | SAM | NAL | H12 | 168.0° | 1.6° |
| OAP | SAM | CAN | CAR | 172.3° | 68.4° |
| OAP | SAM | CAN | CAV | 66.3° | 171.6° |
| OAP | SAM | CAN | H11 | 53.0° | 51.6° |
| OAP | SAM | NAL | H12 | 67.3° | 129.4° |
| SAM | CAN | CAR | CAV | 120.4° | 120.0° |
| SAM | CAN | CAR | H11 | 116.4° | 120.0° |
| SAM | CAN | CAR | CAS | 176.6° | 180.0° |
| SAM | CAN | CAV | H11 | 116.5° | 120.0° |
| SAM | CAN | CAV | CAU | 178.4° | 180.0° |
| SAM | CAN | CAR | H1 | 56.3° | 60.0° |
| SAM | CAN | CAR | H2 | 63.2° | 60.0° |
| SAM | CAN | CAV | H9 | 62.4° | 60.0° |
| SAM | CAN | CAV | H10 | 59.2° | 59.9° |
| CAN | SAM | NAL | H12 | 49.8° | 114.5° |
| CAN | CAR | CAS | H1 | 120.3° | 120.0° |
| CAN | CAR | CAS | H2 | 120.2° | 120.1° |
| CAR | CAN | CAV | H11 | 123.4° | 120.0° |
| CAN | CAR | CAS | CAT | 58.4° | 60.0° |
| CAR | CAN | CAV | CAU | 61.5° | 60.1° |
| CAN | CAR | H1 | H2 | 119.2° | 120.1° |
| CAN | CAR | CAS | H3 | 60.7° | 60.0° |
| CAN | CAR | CAS | H4 | 177.5° | 180.0° |
| CAR | CAN | CAV | H9 | 57.7° | 180.0° |
| CAR | CAN | CAV | H10 | 179.3° | 60.0° |
| CAS | CAR | CAN | CAV | 63.0° | 60.0° |
| CAR | CAS | CAT | H3 | 119.1° | 120.0° |
| CAR | CAS | CAT | H4 | 119.1° | 120.0° |
| CAR | CAS | CAT | CAU | 61.0° | 60.0° |
| CAS | CAR | H1 | H2 | 119.2° | 120.0° |
| CAR | CAS | H3 | H4 | 122.6° | 119.9° |
| CAR | CAS | CAT | H5 | 178.6° | 180.0° |
| CAR | CAS | CAT | H6 | 59.5° | 60.0° |
| CAS | CAR | CAN | H11 | 60.2° | 60.0° |
| CAN | CAV | CAU | H9 | 119.2° | 120.0° |
| CAN | CAV | CAU | H10 | 119.2° | 120.1° |
| CAN | CAV | CAU | CAT | 61.8° | 60.0° |
| CAV | CAN | CAR | H1 | 176.7° | 60.0° |
| CAV | CAN | CAR | H2 | 57.2° | 180.0° |
| CAN | CAV | CAU | H7 | 178.3° | 60.0° |
| CAN | CAV | CAU | H8 | 58.1° | 180.0° |
| CAN | CAV | H9 | H10 | 122.3° | 120.0° |
| CAS | CAT | CAU | CAV | 66.5° | 60.0° |
| CAS | CAT | CAU | H5 | 120.4° | 120.0° |
| CAS | CAT | CAU | H6 | 120.5° | 120.0° |
| CAT | CAS | CAR | H1 | 178.6° | 60.0° |
| CAT | CAS | CAR | H2 | 61.9° | 180.0° |
| CAT | CAS | H3 | H4 | 122.6° | 120.0° |
| CAS | CAT | H5 | H6 | 118.6° | 120.1° |
| CAS | CAT | CAU | H7 | 173.6° | 60.0° |
| CAS | CAT | CAU | H8 | 53.4° | 180.0° |
| CAV | CAU | CAT | H7 | 119.9° | 120.0° |
| CAV | CAU | CAT | H8 | 119.9° | 120.0° |
| CAV | CAU | CAT | H5 | 173.1° | 180.0° |
| CAV | CAU | CAT | H6 | 54.0° | 60.0° |
| CAV | CAU | H7 | H8 | 120.3° | 120.0° |
| CAU | CAV | H9 | H10 | 122.3° | 120.0° |
| CAU | CAV | CAN | H11 | 61.9° | 59.9° |
| CAU | CAT | CAS | H3 | 58.1° | 60.0° |
| CAU | CAT | CAS | H4 | 179.9° | 180.0° |
| CAU | CAT | H5 | H6 | 118.6° | 119.9° |
| CAT | CAU | H7 | H8 | 120.3° | 120.0° |
| CAT | CAU | CAV | H9 | 57.4° | 180.0° |
| CAT | CAU | CAV | H10 | 179.0° | 60.1° |
| H1 | CAR | CAS | H3 | 59.5° | 179.9° |
| H1 | CAR | CAS | H4 | 62.2° | 60.0° |
| H1 | CAR | CAN | H11 | 60.0° | 180.0° |
| H2 | CAR | CAS | H3 | 179.0° | 60.0° |
| H2 | CAR | CAS | H4 | 57.3° | 59.9° |
| H2 | CAR | CAN | H11 | 179.5° | 60.0° |
| H3 | CAS | CAT | H5 | 62.3° | 60.0° |
| H3 | CAS | CAT | H6 | 178.6° | 180.0° |
| H4 | CAS | CAT | H5 | 59.4° | 60.0° |
| H4 | CAS | CAT | H6 | 59.6° | 60.0° |
| H5 | CAT | CAU | H7 | 53.2° | 60.1° |
| H5 | CAT | CAU | H8 | 67.0° | 60.0° |
| H6 | CAT | CAU | H7 | 65.9° | 180.0° |
| H6 | CAT | CAU | H8 | 173.9° | 60.0° |
| H7 | CAU | CAV | H9 | 62.5° | 60.0° |
| H7 | CAU | CAV | H10 | 59.1° | 179.9° |
| H8 | CAU | CAV | H9 | 177.3° | 60.0° |
| H8 | CAU | CAV | H10 | 61.0° | 59.9° |
| H9 | CAV | CAN | H11 | 179.0° | 60.0° |
| H10 | CAV | CAN | H11 | 57.4° | 180.0° |
| H14 | CAA | CAF | H15 | 2.4° | 0.3° |
| H18 | CAJ | CAK | H20 | 59.8° | 180.0° |
| H18 | CAJ | CAK | H21 | 60.2° | 60.0° |
| H18 | CAJ | CAK | H22 | 179.8° | 60.0° |
| H19 | CAJ | CAK | H20 | 59.8° | 60.0° |
| H19 | CAJ | CAK | H21 | 179.8° | 180.0° |
| H19 | CAJ | CAK | H22 | 60.2° | 60.0° |
| H20 | CAK | H21 | H22 | 120.0° | 119.9° |
