HCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| FBB | CAY | sing | 1.40Å | 1.33Å | |
| CAU | CAY | sing | 1.51Å | 1.54Å | |
| CAU | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | FAZ | sing | 1.40Å | 1.33Å | |
| CAY | FBA | sing | 1.40Å | 1.33Å | |
| CAS | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAP | sing | 1.48Å | 1.39Å | |
| CAQ | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| OAJ | CAG | doub | 1.22Å | 1.23Å | |
| CAO | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | OAL | sing | 1.36Å | 1.36Å | |
| CAG | CAH | sing | 1.42Å | 1.39Å | |
| CAG | NAF | sing | 1.34Å | 1.40Å | |
| CAH | CAI | doub | 1.35Å | 1.39Å | |
| NAF | CAE | doub | 1.33Å | 1.40Å | |
| OAL | CAK | sing | 1.43Å | 1.44Å | |
| CAI | NAD | sing | 1.37Å | 1.40Å | |
| CAE | NAD | sing | 1.35Å | 1.40Å | |
| CAE | OAA | sing | 1.35Å | 1.37Å | |
| NAD | CAB | sing | 1.47Å | 1.48Å | |
| CAK | CAC | sing | 1.53Å | 1.53Å | |
| OAA | CAC | sing | 1.46Å | 1.44Å | |
| CAC | CAB | sing | 1.54Å | 1.53Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAT | H12 | sing | 1.08Å | 1.08Å | |
| CAX | H13 | sing | 1.08Å | 1.08Å | |
| CAW | H14 | sing | 1.08Å | 1.08Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | CAW | CAX | 120.2° | 120.1° |
| CAW | CAV | CAU | 121.0° | 120.2° |
| CAV | CAW | H14 | 119.9° | 119.9° |
| CAW | CAV | H15 | 119.5° | 119.9° |
| CAW | CAX | CAS | 119.4° | 119.9° |
| CAW | CAX | H13 | 120.3° | 120.0° |
| CAX | CAW | H14 | 119.9° | 120.0° |
| CAV | CAU | CAY | 122.1° | 119.9° |
| CAV | CAU | CAT | 118.0° | 120.1° |
| CAU | CAV | H15 | 119.5° | 119.9° |
| CAX | CAS | CAT | 119.7° | 119.8° |
| CAX | CAS | CAP | 120.8° | 120.1° |
| CAS | CAX | H13 | 120.3° | 120.1° |
| FBB | CAY | CAU | 110.9° | 109.5° |
| FBB | CAY | FAZ | 107.6° | 109.5° |
| FBB | CAY | FBA | 108.2° | 109.5° |
| CAY | CAU | CAT | 119.9° | 120.0° |
| CAU | CAY | FAZ | 110.4° | 109.5° |
| CAU | CAY | FBA | 111.3° | 109.5° |
| CAU | CAT | CAS | 121.5° | 119.9° |
| CAU | CAT | H12 | 119.3° | 120.0° |
| FAZ | CAY | FBA | 108.4° | 109.5° |
| CAT | CAS | CAP | 119.5° | 120.1° |
| CAS | CAT | H12 | 119.2° | 120.1° |
| CAS | CAP | CAQ | 121.0° | 120.0° |
| CAS | CAP | CAO | 119.5° | 120.1° |
| CAP | CAQ | CAR | 119.7° | 119.9° |
| CAQ | CAP | CAO | 119.4° | 119.9° |
| CAP | CAQ | H11 | 120.1° | 120.0° |
| CAQ | CAR | CAM | 120.9° | 120.1° |
| CAQ | CAR | H10 | 119.5° | 119.9° |
| CAR | CAQ | H11 | 120.2° | 120.1° |
| CAP | CAO | CAN | 120.7° | 120.0° |
| CAP | CAO | H9 | 119.6° | 120.0° |
| CAR | CAM | CAN | 119.1° | 120.1° |
| CAR | CAM | OAL | 119.8° | 119.9° |
| CAM | CAR | H10 | 119.5° | 120.0° |
| OAJ | CAG | CAH | 119.9° | 120.2° |
| OAJ | CAG | NAF | 119.8° | 120.2° |
| CAO | CAN | CAM | 120.1° | 120.1° |
| CAO | CAN | H8 | 119.9° | 120.0° |
| CAN | CAO | H9 | 119.7° | 120.0° |
| CAN | CAM | OAL | 120.9° | 120.0° |
| CAM | CAN | H8 | 119.9° | 119.9° |
| CAM | OAL | CAK | 115.2° | 117.0° |
| CAH | CAG | NAF | 120.3° | 119.6° |
| CAG | CAH | CAI | 119.7° | 118.4° |
| CAG | CAH | H4 | 120.1° | 120.8° |
| CAG | NAF | CAE | 120.5° | 121.4° |
| CAH | CAI | NAD | 120.3° | 119.6° |
| CAH | CAI | H3 | 119.8° | 120.2° |
| CAI | CAH | H4 | 120.2° | 120.8° |
| NAF | CAE | NAD | 118.6° | 119.9° |
| NAF | CAE | OAA | 132.0° | 127.5° |
| OAL | CAK | CAC | 114.3° | 109.4° |
| OAL | CAK | H6 | 108.3° | 109.5° |
| OAL | CAK | H7 | 108.2° | 109.4° |
| CAI | NAD | CAE | 120.6° | 121.1° |
| CAI | NAD | CAB | 133.0° | 129.8° |
| NAD | CAI | H3 | 119.9° | 120.2° |
| NAD | CAE | OAA | 109.4° | 112.6° |
| CAE | NAD | CAB | 106.4° | 109.1° |
| CAE | OAA | CAC | 106.3° | 110.1° |
| NAD | CAB | CAC | 100.5° | 104.1° |
| NAD | CAB | H1 | 111.7° | 110.5° |
| NAD | CAB | H2 | 111.7° | 110.5° |
| CAK | CAC | OAA | 118.1° | 110.5° |
| CAK | CAC | CAB | 110.6° | 110.6° |
| CAK | CAC | H5 | 108.7° | 110.5° |
| CAC | CAK | H6 | 108.2° | 109.5° |
| CAC | CAK | H7 | 108.3° | 109.5° |
| OAA | CAC | CAB | 100.3° | 104.1° |
| OAA | CAC | H5 | 109.9° | 110.5° |
| CAC | CAB | H1 | 111.7° | 110.5° |
| CAC | CAB | H2 | 111.6° | 110.6° |
| CAB | CAC | H5 | 108.7° | 110.4° |
| H1 | CAB | H2 | 109.5° | 110.5° |
| H6 | CAK | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | CAW | CAX | H14 | 180.0° | 179.7° |
| CAW | CAV | CAU | H15 | 180.0° | 179.7° |
| CAV | CAW | CAX | CAS | 0.1° | 0.0° |
| CAW | CAV | CAU | CAY | 179.9° | 180.0° |
| CAW | CAV | CAU | CAT | 0.2° | 0.5° |
| CAV | CAW | CAX | H13 | 180.0° | 179.9° |
| CAX | CAW | CAV | CAU | 0.2° | 0.2° |
| CAW | CAX | CAS | H13 | 180.0° | 179.9° |
| CAW | CAX | CAS | CAT | 0.3° | 0.1° |
| CAW | CAX | CAS | CAP | 179.3° | 179.7° |
| CAX | CAW | CAV | H15 | 179.9° | 180.0° |
| CAV | CAU | CAY | FBB | 8.6° | 120.0° |
| CAV | CAU | CAY | CAT | 179.7° | 179.5° |
| CAV | CAU | CAY | FAZ | 110.6° | 0.0° |
| CAV | CAU | CAY | FBA | 129.1° | 120.0° |
| CAV | CAU | CAT | CAS | 0.0° | 0.5° |
| CAV | CAU | CAT | H12 | 180.0° | 179.5° |
| CAU | CAV | CAW | H14 | 179.8° | 179.9° |
| CAX | CAS | CAT | CAU | 0.2° | 0.2° |
| CAX | CAS | CAT | CAP | 179.6° | 179.8° |
| CAX | CAS | CAP | CAQ | 12.4° | 0.2° |
| CAX | CAS | CAP | CAO | 170.1° | 179.0° |
| CAX | CAS | CAT | H12 | 179.7° | 179.8° |
| CAS | CAX | CAW | H14 | 179.9° | 179.7° |
| FBB | CAY | CAU | FAZ | 119.2° | 120.0° |
| FBB | CAY | CAU | FBA | 120.5° | 120.0° |
| FBB | CAY | CAU | CAT | 171.7° | 59.5° |
| FBB | CAY | FAZ | FBA | 116.7° | 120.0° |
| CAU | CAY | FAZ | FBA | 122.1° | 120.0° |
| CAY | CAU | CAT | CAS | 179.7° | 180.0° |
| CAY | CAU | CAT | H12 | 0.3° | 0.0° |
| CAY | CAU | CAV | H15 | 0.1° | 0.2° |
| CAT | CAU | CAY | FAZ | 69.1° | 179.5° |
| CAT | CAU | CAY | FBA | 51.2° | 60.5° |
| CAU | CAT | CAS | H12 | 180.0° | 180.0° |
| CAU | CAT | CAS | CAP | 179.3° | 180.0° |
| CAT | CAU | CAV | H15 | 179.9° | 179.7° |
| CAT | CAS | CAP | CAQ | 168.0° | 180.0° |
| CAT | CAS | CAP | CAO | 9.4° | 0.8° |
| CAT | CAS | CAX | H13 | 179.8° | 180.0° |
| CAS | CAP | CAQ | CAO | 177.5° | 179.2° |
| CAS | CAP | CAQ | CAR | 176.5° | 180.0° |
| CAS | CAP | CAO | CAN | 176.8° | 179.8° |
| CAS | CAP | CAO | H9 | 3.2° | 0.3° |
| CAS | CAP | CAQ | H11 | 3.4° | 0.8° |
| CAP | CAS | CAT | H12 | 0.7° | 0.0° |
| CAP | CAS | CAX | H13 | 0.7° | 0.2° |
| CAP | CAQ | CAR | H11 | 180.0° | 179.2° |
| CAP | CAQ | CAR | CAM | 0.1° | 0.5° |
| CAQ | CAP | CAO | CAN | 0.7° | 0.5° |
| CAQ | CAP | CAO | H9 | 179.3° | 179.5° |
| CAP | CAQ | CAR | H10 | 179.9° | 179.5° |
| CAR | CAQ | CAP | CAO | 0.9° | 0.8° |
| CAQ | CAR | CAM | H10 | 180.0° | 180.0° |
| CAQ | CAR | CAM | CAN | 1.4° | 0.0° |
| CAQ | CAR | CAM | OAL | 173.0° | 179.7° |
| CAP | CAO | CAN | H9 | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 0.6° | 0.0° |
| CAP | CAO | CAN | H8 | 179.4° | 180.0° |
| CAO | CAP | CAQ | H11 | 179.1° | 180.0° |
| CAR | CAM | CAN | CAO | 1.6° | 0.3° |
| CAR | CAM | CAN | OAL | 174.4° | 179.7° |
| CAR | CAM | OAL | CAK | 170.2° | 0.3° |
| CAR | CAM | CAN | H8 | 178.4° | 179.8° |
| CAM | CAR | CAQ | H11 | 179.8° | 179.7° |
| OAJ | CAG | CAH | NAF | 179.2° | 179.9° |
| OAJ | CAG | CAH | CAI | 178.9° | 179.9° |
| OAJ | CAG | NAF | CAE | 179.2° | 180.0° |
| OAJ | CAG | CAH | H4 | 1.1° | 0.1° |
| CAO | CAN | CAM | H8 | 180.0° | 179.9° |
| CAO | CAN | CAM | OAL | 172.8° | 180.0° |
| CAN | CAM | OAL | CAK | 15.5° | 180.0° |
| CAM | CAN | CAO | H9 | 179.5° | 179.9° |
| CAN | CAM | CAR | H10 | 178.6° | 180.0° |
| CAM | OAL | CAK | CAC | 85.7° | 180.0° |
| CAM | OAL | CAK | H6 | 153.5° | 60.0° |
| CAM | OAL | CAK | H7 | 35.0° | 60.0° |
| OAL | CAM | CAN | H8 | 7.2° | 0.1° |
| OAL | CAM | CAR | H10 | 7.0° | 0.3° |
| CAG | CAH | CAI | H4 | 180.0° | 180.0° |
| CAH | CAG | NAF | CAE | 0.0° | 0.1° |
| CAG | CAH | CAI | NAD | 0.3° | 0.1° |
| CAG | CAH | CAI | H3 | 179.7° | 179.9° |
| NAF | CAG | CAH | CAI | 0.3° | 0.0° |
| CAG | NAF | CAE | NAD | 0.2° | 0.0° |
| CAG | NAF | CAE | OAA | 178.2° | 180.0° |
| NAF | CAG | CAH | H4 | 179.7° | 180.0° |
| CAH | CAI | NAD | H3 | 180.0° | 179.9° |
| CAH | CAI | NAD | CAE | 0.0° | 0.1° |
| CAH | CAI | NAD | CAB | 179.6° | 180.0° |
| NAF | CAE | NAD | CAI | 0.2° | 0.1° |
| NAF | CAE | NAD | OAA | 178.7° | 180.0° |
| NAF | CAE | NAD | CAB | 179.9° | 180.0° |
| NAF | CAE | OAA | CAC | 153.3° | 179.9° |
| OAL | CAK | CAC | H6 | 120.7° | 120.0° |
| OAL | CAK | CAC | H7 | 120.7° | 120.0° |
| OAL | CAK | CAC | OAA | 62.8° | 66.5° |
| OAL | CAK | CAC | CAB | 51.9° | 178.8° |
| OAL | CAK | CAC | H5 | 171.1° | 56.2° |
| OAL | CAK | H6 | H7 | 117.8° | 120.0° |
| CAI | NAD | CAE | CAB | 179.7° | 179.9° |
| CAI | NAD | CAE | OAA | 178.5° | 180.0° |
| CAI | NAD | CAB | CAC | 154.8° | 180.0° |
| CAI | NAD | CAB | H1 | 86.6° | 61.3° |
| CAI | NAD | CAB | H2 | 36.3° | 61.3° |
| NAD | CAI | CAH | H4 | 179.7° | 179.9° |
| NAD | CAE | OAA | CAC | 25.2° | 0.1° |
| CAE | NAD | CAB | CAC | 24.8° | 0.1° |
| CAE | NAD | CAB | H1 | 93.7° | 118.6° |
| CAE | NAD | CAB | H2 | 143.3° | 118.8° |
| CAE | NAD | CAI | H3 | 180.0° | 180.0° |
| OAA | CAE | NAD | CAB | 1.2° | 0.0° |
| CAE | OAA | CAC | CAK | 80.6° | 118.6° |
| CAE | OAA | CAC | CAB | 39.5° | 0.1° |
| CAE | OAA | CAC | H5 | 153.9° | 118.7° |
| NAD | CAB | CAC | CAK | 87.2° | 118.5° |
| NAD | CAB | CAC | OAA | 38.2° | 0.1° |
| NAD | CAB | CAC | H1 | 118.5° | 118.7° |
| NAD | CAB | CAC | H2 | 118.6° | 118.6° |
| NAD | CAB | H1 | H2 | 124.2° | 122.6° |
| CAB | NAD | CAI | H3 | 0.4° | 0.1° |
| NAD | CAB | CAC | H5 | 153.5° | 118.8° |
| CAK | CAC | OAA | CAB | 120.2° | 118.8° |
| CAK | CAC | OAA | H5 | 125.5° | 122.7° |
| CAK | CAC | CAB | H5 | 119.3° | 122.7° |
| CAK | CAC | CAB | H1 | 154.2° | 122.8° |
| CAK | CAC | CAB | H2 | 31.3° | 0.1° |
| CAC | CAK | H6 | H7 | 117.8° | 120.1° |
| OAA | CAC | CAB | H5 | 115.3° | 118.6° |
| OAA | CAC | CAB | H1 | 80.3° | 118.6° |
| OAA | CAC | CAB | H2 | 156.8° | 118.7° |
| OAA | CAC | CAK | H6 | 176.5° | 173.6° |
| OAA | CAC | CAK | H7 | 57.9° | 53.5° |
| CAC | CAB | H1 | H2 | 124.1° | 122.7° |
| CAB | CAC | CAK | H6 | 68.9° | 58.9° |
| CAB | CAC | CAK | H7 | 172.6° | 61.2° |
| H1 | CAB | CAC | H5 | 35.0° | 0.1° |
| H2 | CAB | CAC | H5 | 87.9° | 122.6° |
| H3 | CAI | CAH | H4 | 0.3° | 0.1° |
| H5 | CAC | CAK | H6 | 50.4° | 63.8° |
| H5 | CAC | CAK | H7 | 68.2° | 176.2° |
| H8 | CAN | CAO | H9 | 0.5° | 0.0° |
| H10 | CAR | CAQ | H11 | 0.2° | 0.3° |
| H13 | CAX | CAW | H14 | 0.1° | 0.2° |
| H14 | CAW | CAV | H15 | 0.1° | 0.3° |
