JX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | OAV | sing | 1.43Å | 1.38Å | |
| OAT | CAP | sing | 1.36Å | 1.34Å | |
| CAP | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | CAO | sing | 1.40Å | 1.41Å | Aromatic |
| OAV | CAK | sing | 1.36Å | 1.38Å | |
| CAQ | CAR | sing | 1.39Å | 1.44Å | Aromatic |
| CBG | CBH | doub | 1.39Å | 1.37Å | Aromatic |
| CBG | CBF | sing | 1.37Å | 1.42Å | Aromatic |
| CAL | CAK | doub | 1.39Å | 1.37Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CBH | NBI | sing | 1.31Å | 1.36Å | Aromatic |
| CBF | CBE | doub | 1.40Å | 1.42Å | Aromatic |
| NBI | CBD | doub | 1.34Å | 1.37Å | Aromatic |
| CBE | CAU | sing | 1.41Å | 1.42Å | Aromatic |
| CBE | CBD | sing | 1.42Å | 1.37Å | Aromatic |
| CAU | CAO | sing | 1.48Å | 1.52Å | |
| CAU | CBC | doub | 1.39Å | 1.37Å | Aromatic |
| CBD | CBA | sing | 1.41Å | 1.42Å | Aromatic |
| CAO | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| CBC | CBB | sing | 1.39Å | 1.43Å | Aromatic |
| CBA | CBB | doub | 1.36Å | 1.38Å | Aromatic |
| CBA | CBJ | sing | 1.51Å | 1.52Å | |
| CAK | CAJ | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | OAS | sing | 1.36Å | 1.41Å | |
| CAR | CAF | doub | 1.40Å | 1.37Å | Aromatic |
| CAN | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | CAE | sing | 1.48Å | 1.52Å | |
| CAG | CAI | sing | 1.39Å | 1.37Å | Aromatic |
| CAG | CAD | sing | 1.48Å | 1.55Å | |
| CAE | CAD | sing | 1.47Å | 1.40Å | Aromatic |
| CAE | NAA | doub | 1.31Å | 1.35Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| OAY | CAX | doub | 1.21Å | 1.16Å | |
| NAA | OAB | sing | 1.21Å | 1.41Å | Aromatic |
| CAC | OAB | sing | 1.34Å | 1.34Å | Aromatic |
| CAC | NAH | sing | 1.38Å | 1.42Å | |
| CAX | NAH | sing | 1.35Å | 1.30Å | |
| CAX | CAZ | sing | 1.51Å | 1.58Å | |
| CAW | H1 | sing | 1.09Å | 1.10Å | |
| CAW | H2 | sing | 1.09Å | 1.10Å | |
| CAW | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| NAH | H8 | sing | 0.97Å | 1.00Å | |
| CAZ | H9 | sing | 1.09Å | 1.10Å | |
| CAZ | H10 | sing | 1.09Å | 1.10Å | |
| CAZ | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| OAS | H13 | sing | 0.97Å | 0.95Å | |
| CAQ | H14 | sing | 1.08Å | 1.08Å | |
| OAT | H15 | sing | 0.97Å | 0.95Å | |
| CBF | H16 | sing | 1.08Å | 1.08Å | |
| CBG | H17 | sing | 1.08Å | 1.08Å | |
| CBH | H18 | sing | 1.08Å | 1.08Å | |
| CBJ | H19 | sing | 1.09Å | 1.10Å | |
| CBJ | H20 | sing | 1.09Å | 1.10Å | |
| CBJ | H21 | sing | 1.09Å | 1.10Å | |
| CBB | H22 | sing | 1.08Å | 1.08Å | |
| CBC | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAW | OAV | CAK | 119.5° | 117.0° |
| OAV | CAW | H1 | 109.5° | 109.5° |
| OAV | CAW | H2 | 109.5° | 109.5° |
| OAV | CAW | H3 | 109.4° | 109.5° |
| OAT | CAP | CAQ | 121.1° | 120.0° |
| OAT | CAP | CAO | 119.1° | 119.9° |
| CAP | OAT | H15 | 109.5° | 114.0° |
| CAQ | CAP | CAO | 119.7° | 120.1° |
| CAP | CAQ | CAR | 119.0° | 120.1° |
| CAP | CAQ | H14 | 120.5° | 119.9° |
| CAP | CAO | CAU | 127.2° | 120.1° |
| CAP | CAO | CAN | 120.6° | 119.9° |
| OAV | CAK | CAL | 120.4° | 119.9° |
| OAV | CAK | CAJ | 118.9° | 119.9° |
| CAQ | CAR | OAS | 120.6° | 120.0° |
| CAQ | CAR | CAF | 120.1° | 120.1° |
| CAR | CAQ | H14 | 120.5° | 119.9° |
| CBH | CBG | CBF | 118.0° | 119.9° |
| CBG | CBH | NBI | 123.7° | 121.7° |
| CBH | CBG | H17 | 121.0° | 120.0° |
| CBG | CBH | H18 | 118.1° | 119.2° |
| CBG | CBF | CBE | 117.7° | 118.2° |
| CBG | CBF | H16 | 121.2° | 120.9° |
| CBF | CBG | H17 | 121.0° | 120.0° |
| CAK | CAL | CAM | 119.8° | 120.1° |
| CAL | CAK | CAJ | 120.8° | 120.2° |
| CAK | CAL | H4 | 120.1° | 120.0° |
| CAL | CAM | CAG | 120.1° | 119.9° |
| CAM | CAL | H4 | 120.1° | 120.0° |
| CAL | CAM | H5 | 120.0° | 120.0° |
| CBH | NBI | CBD | 119.5° | 121.3° |
| NBI | CBH | H18 | 118.1° | 119.1° |
| CBF | CBE | CAU | 119.9° | 121.4° |
| CBF | CBE | CBD | 121.2° | 119.1° |
| CBE | CBF | H16 | 121.2° | 120.9° |
| NBI | CBD | CBE | 119.9° | 119.8° |
| NBI | CBD | CBA | 118.7° | 120.9° |
| CAU | CBE | CBD | 118.8° | 119.5° |
| CBE | CAU | CAO | 127.8° | 120.4° |
| CBE | CAU | CBC | 119.8° | 119.2° |
| CBE | CBD | CBA | 121.5° | 119.3° |
| CAO | CAU | CBC | 111.2° | 120.4° |
| CAU | CAO | CAN | 111.1° | 120.1° |
| CAU | CBC | CBB | 121.6° | 120.6° |
| CAU | CBC | H23 | 119.2° | 119.7° |
| CBD | CBA | CBB | 120.2° | 120.1° |
| CBD | CBA | CBJ | 120.6° | 120.0° |
| CAO | CAN | CAF | 120.0° | 119.9° |
| CAO | CAN | H12 | 120.0° | 120.1° |
| CBC | CBB | CBA | 117.8° | 121.3° |
| CBC | CBB | H22 | 121.1° | 119.4° |
| CBB | CBC | H23 | 119.2° | 119.7° |
| CBB | CBA | CBJ | 119.2° | 119.9° |
| CBA | CBB | H22 | 121.1° | 119.3° |
| CBA | CBJ | H19 | 109.5° | 109.5° |
| CBA | CBJ | H20 | 109.5° | 109.5° |
| CBA | CBJ | H21 | 109.4° | 109.5° |
| CAK | CAJ | CAI | 119.3° | 120.0° |
| CAK | CAJ | H6 | 120.4° | 120.0° |
| CAM | CAG | CAI | 119.9° | 119.8° |
| CAM | CAG | CAD | 121.3° | 120.1° |
| CAG | CAM | H5 | 119.9° | 120.1° |
| OAS | CAR | CAF | 119.2° | 119.9° |
| CAR | OAS | H13 | 109.5° | 114.0° |
| CAR | CAF | CAN | 120.4° | 119.9° |
| CAR | CAF | CAE | 123.3° | 120.1° |
| CAN | CAF | CAE | 116.4° | 120.0° |
| CAF | CAN | H12 | 120.0° | 120.0° |
| CAJ | CAI | CAG | 120.1° | 119.9° |
| CAI | CAJ | H6 | 120.3° | 120.0° |
| CAJ | CAI | H7 | 119.9° | 120.0° |
| CAF | CAE | CAD | 124.3° | 127.3° |
| CAF | CAE | NAA | 125.6° | 127.3° |
| CAI | CAG | CAD | 118.8° | 120.1° |
| CAG | CAI | H7 | 120.0° | 120.0° |
| CAG | CAD | CAE | 127.6° | 128.6° |
| CAG | CAD | CAC | 126.1° | 128.6° |
| CAD | CAE | NAA | 110.1° | 105.3° |
| CAE | CAD | CAC | 106.2° | 102.8° |
| CAE | NAA | OAB | 105.8° | 112.4° |
| CAD | CAC | OAB | 107.3° | 106.3° |
| CAD | CAC | NAH | 132.3° | 126.9° |
| OAY | CAX | NAH | 113.2° | 119.9° |
| OAY | CAX | CAZ | 120.7° | 120.0° |
| NAA | OAB | CAC | 110.5° | 113.2° |
| OAB | CAC | NAH | 120.4° | 126.9° |
| CAC | NAH | CAX | 134.4° | 120.0° |
| CAC | NAH | H8 | 112.8° | 120.0° |
| NAH | CAX | CAZ | 120.0° | 120.1° |
| CAX | NAH | H8 | 112.8° | 120.0° |
| CAX | CAZ | H9 | 109.5° | 109.4° |
| CAX | CAZ | H10 | 109.5° | 109.5° |
| CAX | CAZ | H11 | 109.5° | 109.4° |
| H1 | CAW | H2 | 109.4° | 109.5° |
| H1 | CAW | H3 | 109.5° | 109.5° |
| H2 | CAW | H3 | 109.5° | 109.5° |
| H9 | CAZ | H10 | 109.5° | 109.5° |
| H9 | CAZ | H11 | 109.5° | 109.4° |
| H10 | CAZ | H11 | 109.4° | 109.5° |
| H19 | CBJ | H20 | 109.5° | 109.5° |
| H19 | CBJ | H21 | 109.5° | 109.4° |
| H20 | CBJ | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAW | OAV | CAK | CAL | 11.3° | 0.2° |
| CAW | OAV | CAK | CAJ | 168.4° | 180.0° |
| OAV | CAW | H1 | H2 | 120.0° | 120.0° |
| OAV | CAW | H1 | H3 | 120.0° | 120.0° |
| OAV | CAW | H2 | H3 | 120.0° | 120.0° |
| OAT | CAP | CAQ | CAO | 176.9° | 179.7° |
| OAT | CAP | CAQ | CAR | 178.4° | 180.0° |
| OAT | CAP | CAO | CAU | 12.1° | 0.3° |
| OAT | CAP | CAO | CAN | 179.3° | 180.0° |
| OAT | CAP | CAQ | H14 | 1.6° | 0.0° |
| CAP | CAQ | CAR | H14 | 180.0° | 180.0° |
| CAQ | CAP | CAO | CAU | 171.0° | 180.0° |
| CAQ | CAP | CAO | CAN | 3.7° | 0.3° |
| CAP | CAQ | CAR | OAS | 178.4° | 180.0° |
| CAP | CAQ | CAR | CAF | 0.1° | 0.0° |
| CAQ | CAP | OAT | H15 | 180.0° | 90.0° |
| CAO | CAP | CAQ | CAR | 1.5° | 0.3° |
| CAP | CAO | CAU | CBE | 133.3° | 65.3° |
| CAP | CAO | CAU | CAN | 168.2° | 179.8° |
| CAP | CAO | CAU | CBC | 59.3° | 115.0° |
| CAP | CAO | CAN | CAF | 4.5° | 0.1° |
| CAP | CAO | CAN | H12 | 175.5° | 179.9° |
| CAO | CAP | CAQ | H14 | 178.5° | 179.8° |
| CAO | CAP | OAT | H15 | 3.0° | 90.3° |
| OAV | CAK | CAL | CAJ | 179.7° | 179.8° |
| OAV | CAK | CAL | CAM | 179.9° | 179.9° |
| OAV | CAK | CAJ | CAI | 178.7° | 180.0° |
| CAK | OAV | CAW | H1 | 180.0° | 60.0° |
| CAK | OAV | CAW | H2 | 60.0° | 60.0° |
| CAK | OAV | CAW | H3 | 60.0° | 180.0° |
| OAV | CAK | CAL | H4 | 0.1° | 0.0° |
| OAV | CAK | CAJ | H6 | 1.3° | 0.1° |
| CAQ | CAR | OAS | CAF | 178.5° | 180.0° |
| CAQ | CAR | CAF | CAN | 0.9° | 0.3° |
| CAQ | CAR | CAF | CAE | 178.4° | 180.0° |
| CAQ | CAR | OAS | H13 | 180.0° | 89.9° |
| CBH | CBG | CBF | H17 | 180.0° | 180.0° |
| CBG | CBH | NBI | H18 | 180.0° | 179.9° |
| CBH | CBG | CBF | CBE | 0.6° | 0.0° |
| CBG | CBH | NBI | CBD | 0.6° | 0.1° |
| CBH | CBG | CBF | H16 | 179.4° | 179.9° |
| CBF | CBG | CBH | NBI | 0.8° | 0.1° |
| CBG | CBF | CBE | H16 | 180.0° | 180.0° |
| CBG | CBF | CBE | CAU | 177.1° | 180.0° |
| CBG | CBF | CBE | CBD | 0.2° | 0.0° |
| CBF | CBG | CBH | H18 | 179.2° | 180.0° |
| CAK | CAL | CAM | H4 | 180.0° | 180.0° |
| CAK | CAL | CAM | CAG | 0.7° | 0.1° |
| CAL | CAK | CAJ | CAI | 0.9° | 0.2° |
| CAK | CAL | CAM | H5 | 179.3° | 179.9° |
| CAL | CAK | CAJ | H6 | 179.1° | 179.7° |
| CAM | CAL | CAK | CAJ | 0.4° | 0.3° |
| CAL | CAM | CAG | H5 | 180.0° | 180.0° |
| CAL | CAM | CAG | CAI | 0.3° | 0.2° |
| CAL | CAM | CAG | CAD | 179.4° | 180.0° |
| CBH | NBI | CBD | CBE | 0.1° | 0.1° |
| CBH | NBI | CBD | CBA | 179.7° | 180.0° |
| NBI | CBH | CBG | H17 | 179.2° | 180.0° |
| CBF | CBE | CBD | NBI | 0.1° | 0.0° |
| CBF | CBE | CAU | CBD | 177.1° | 180.0° |
| CBF | CBE | CAU | CAO | 10.8° | 0.0° |
| CBF | CBE | CAU | CBC | 177.3° | 179.7° |
| CBF | CBE | CBD | CBA | 179.8° | 180.0° |
| CBE | CBF | CBG | H17 | 179.4° | 180.0° |
| NBI | CBD | CBE | CAU | 177.0° | 180.0° |
| NBI | CBD | CBE | CBA | 179.8° | 179.9° |
| NBI | CBD | CBA | CBB | 179.9° | 179.9° |
| NBI | CBD | CBA | CBJ | 0.3° | 0.0° |
| CBD | NBI | CBH | H18 | 179.4° | 180.0° |
| CBE | CAU | CAO | CBC | 167.4° | 179.7° |
| CAU | CBE | CBD | CBA | 2.8° | 0.0° |
| CBE | CAU | CAO | CAN | 58.5° | 114.4° |
| CBE | CAU | CBC | CBB | 5.7° | 0.6° |
| CAU | CBE | CBF | H16 | 2.9° | 0.1° |
| CBE | CAU | CBC | H23 | 174.3° | 179.7° |
| CBD | CBE | CAU | CAO | 172.1° | 180.0° |
| CBD | CBE | CAU | CBC | 5.7° | 0.3° |
| CBE | CBD | CBA | CBB | 0.1° | 0.0° |
| CBE | CBD | CBA | CBJ | 179.9° | 180.0° |
| CBD | CBE | CBF | H16 | 179.8° | 179.9° |
| CAO | CAU | CBC | CBB | 174.2° | 179.7° |
| CAU | CAO | CAN | CAF | 173.6° | 179.7° |
| CAU | CAO | CAN | H12 | 6.3° | 0.2° |
| CAO | CAU | CBC | H23 | 5.8° | 0.0° |
| CBC | CAU | CAO | CAN | 108.9° | 65.2° |
| CAU | CBC | CBB | H23 | 180.0° | 179.7° |
| CAU | CBC | CBB | CBA | 2.7° | 0.6° |
| CAU | CBC | CBB | H22 | 177.3° | 179.7° |
| CBD | CBA | CBB | CBC | 0.3° | 0.3° |
| CBD | CBA | CBB | CBJ | 179.8° | 180.0° |
| CBD | CBA | CBJ | H19 | 90.1° | 90.0° |
| CBD | CBA | CBJ | H20 | 149.9° | 150.0° |
| CBD | CBA | CBJ | H21 | 29.9° | 30.0° |
| CBD | CBA | CBB | H22 | 179.7° | 180.0° |
| CAO | CAN | CAF | CAR | 3.1° | 0.4° |
| CAO | CAN | CAF | H12 | 180.0° | 179.9° |
| CAO | CAN | CAF | CAE | 176.2° | 180.0° |
| CBC | CBB | CBA | H22 | 180.0° | 179.7° |
| CBC | CBB | CBA | CBJ | 179.9° | 179.7° |
| CBB | CBA | CBJ | H19 | 90.1° | 90.0° |
| CBB | CBA | CBJ | H20 | 29.9° | 30.1° |
| CBB | CBA | CBJ | H21 | 149.9° | 150.0° |
| CBA | CBB | CBC | H23 | 177.3° | 179.7° |
| CBA | CBJ | H19 | H20 | 120.0° | 120.1° |
| CBA | CBJ | H19 | H21 | 120.0° | 120.0° |
| CBA | CBJ | H20 | H21 | 120.0° | 120.0° |
| CBJ | CBA | CBB | H22 | 0.1° | 0.0° |
| CAK | CAJ | CAI | H6 | 180.0° | 179.9° |
| CAK | CAJ | CAI | CAG | 2.0° | 0.0° |
| CAJ | CAK | CAL | H4 | 179.6° | 179.7° |
| CAK | CAJ | CAI | H7 | 178.0° | 180.0° |
| CAM | CAG | CAI | CAJ | 1.7° | 0.3° |
| CAM | CAG | CAI | CAD | 179.1° | 179.8° |
| CAM | CAG | CAD | CAE | 57.8° | 113.9° |
| CAM | CAG | CAD | CAC | 124.3° | 66.4° |
| CAG | CAM | CAL | H4 | 179.3° | 180.0° |
| CAM | CAG | CAI | H7 | 178.3° | 179.7° |
| OAS | CAR | CAF | CAN | 177.7° | 179.7° |
| OAS | CAR | CAF | CAE | 3.1° | 0.1° |
| OAS | CAR | CAQ | H14 | 1.6° | 0.0° |
| CAR | CAF | CAN | CAE | 179.3° | 179.6° |
| CAR | CAF | CAE | CAD | 120.2° | 133.5° |
| CAR | CAF | CAE | NAA | 59.6° | 46.5° |
| CAR | CAF | CAN | H12 | 176.9° | 179.8° |
| CAF | CAR | OAS | H13 | 1.5° | 90.0° |
| CAF | CAR | CAQ | H14 | 179.9° | 179.9° |
| CAN | CAF | CAE | CAD | 59.1° | 46.8° |
| CAN | CAF | CAE | NAA | 121.1° | 133.1° |
| CAJ | CAI | CAG | H7 | 180.0° | 180.0° |
| CAJ | CAI | CAG | CAD | 179.2° | 179.9° |
| CAF | CAE | CAD | CAG | 1.3° | 0.1° |
| CAF | CAE | CAD | NAA | 179.8° | 179.9° |
| CAF | CAE | CAD | CAC | 179.5° | 179.7° |
| CAF | CAE | NAA | OAB | 179.2° | 179.6° |
| CAE | CAF | CAN | H12 | 3.8° | 0.2° |
| CAI | CAG | CAD | CAE | 121.3° | 66.3° |
| CAI | CAG | CAD | CAC | 56.6° | 113.4° |
| CAI | CAG | CAM | H5 | 179.7° | 179.8° |
| CAG | CAI | CAJ | H6 | 178.0° | 180.0° |
| CAG | CAD | CAE | CAC | 178.2° | 179.8° |
| CAG | CAD | CAE | NAA | 179.0° | 179.9° |
| CAG | CAD | CAC | OAB | 178.4° | 180.0° |
| CAG | CAD | CAC | NAH | 0.2° | 0.0° |
| CAD | CAG | CAM | H5 | 0.6° | 0.1° |
| CAD | CAG | CAI | H7 | 0.8° | 0.1° |
| CAD | CAE | NAA | OAB | 1.1° | 0.4° |
| CAE | CAD | CAC | OAB | 0.1° | 0.2° |
| CAE | CAD | CAC | NAH | 178.4° | 179.8° |
| NAA | CAE | CAD | CAC | 0.8° | 0.4° |
| CAE | NAA | OAB | CAC | 1.1° | 0.3° |
| CAD | CAC | OAB | NAA | 0.6° | 0.1° |
| CAD | CAC | OAB | NAH | 178.7° | 179.9° |
| CAD | CAC | NAH | CAX | 45.4° | 179.9° |
| CAD | CAC | NAH | H8 | 134.6° | 0.0° |
| OAY | CAX | NAH | CAC | 7.2° | 0.0° |
| OAY | CAX | NAH | CAZ | 152.6° | 180.0° |
| OAY | CAX | NAH | H8 | 172.8° | 180.0° |
| OAY | CAX | CAZ | H9 | 0.0° | 180.0° |
| OAY | CAX | CAZ | H10 | 120.0° | 60.0° |
| OAY | CAX | CAZ | H11 | 120.0° | 60.0° |
| NAA | OAB | CAC | NAH | 179.3° | 180.0° |
| OAB | CAC | NAH | CAX | 136.2° | 0.0° |
| OAB | CAC | NAH | H8 | 43.8° | 179.9° |
| CAC | NAH | CAX | H8 | 180.0° | 179.9° |
| CAC | NAH | CAX | CAZ | 159.8° | 180.0° |
| NAH | CAX | CAZ | H9 | 150.5° | 0.0° |
| NAH | CAX | CAZ | H10 | 30.5° | 120.0° |
| NAH | CAX | CAZ | H11 | 89.5° | 120.0° |
| CAZ | CAX | NAH | H8 | 20.2° | 0.1° |
| CAX | CAZ | H9 | H10 | 120.0° | 120.1° |
| CAX | CAZ | H9 | H11 | 120.0° | 119.9° |
| CAX | CAZ | H10 | H11 | 120.0° | 120.0° |
| H1 | CAW | H2 | H3 | 120.0° | 120.0° |
| H4 | CAL | CAM | H5 | 0.7° | 0.0° |
| H6 | CAJ | CAI | H7 | 2.0° | 0.0° |
| H9 | CAZ | H10 | H11 | 120.0° | 120.0° |
| H16 | CBF | CBG | H17 | 0.6° | 0.0° |
| H17 | CBG | CBH | H18 | 0.8° | 0.0° |
| H19 | CBJ | H20 | H21 | 120.0° | 119.9° |
| H22 | CBB | CBC | H23 | 2.7° | 0.0° |
