JYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAT | doub | 1.21Å | 1.25Å | |
| CAT | OAC | sing | 1.35Å | 1.26Å | |
| CAT | CAW | sing | 1.48Å | 1.42Å | |
| CAM | CAW | doub | 1.40Å | 1.41Å | Aromatic |
| CAM | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAW | CAN | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | CAV | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| OAB | CAU | doub | 1.22Å | 1.24Å | |
| CAN | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAV | NAS | sing | 1.39Å | 1.36Å | |
| CAI | CAY | doub | 1.40Å | 1.40Å | Aromatic |
| CAU | NAS | sing | 1.35Å | 1.38Å | |
| CAU | CAX | sing | 1.48Å | 1.41Å | |
| CAH | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.48Å | 1.42Å | |
| CAR | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CBB | sing | 1.40Å | 1.40Å | Aromatic |
| CAX | CAO | sing | 1.41Å | 1.40Å | Aromatic |
| CAZ | CBB | doub | 1.42Å | 1.43Å | Aromatic |
| CAZ | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CBB | CBA | sing | 1.42Å | 1.41Å | Aromatic |
| CAO | CAQ | doub | 1.36Å | 1.41Å | Aromatic |
| CAL | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CBA | CAQ | sing | 1.41Å | 1.40Å | Aromatic |
| CBA | CAP | doub | 1.40Å | 1.41Å | Aromatic |
| CAG | CAP | sing | 1.36Å | 1.40Å | Aromatic |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAM | H2 | sing | 1.08Å | 1.08Å | |
| OAC | H3 | sing | 0.97Å | 0.95Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| NAS | H6 | sing | 0.97Å | 1.00Å | |
| CAR | H7 | sing | 1.08Å | 1.08Å | |
| CAO | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAT | OAC | 117.5° | 120.0° |
| OAA | CAT | CAW | 120.3° | 120.0° |
| OAC | CAT | CAW | 122.1° | 120.0° |
| CAT | OAC | H3 | 109.5° | 117.0° |
| CAT | CAW | CAM | 122.4° | 120.1° |
| CAT | CAW | CAN | 119.4° | 120.1° |
| CAW | CAM | CAJ | 120.7° | 119.9° |
| CAM | CAW | CAN | 118.2° | 119.9° |
| CAW | CAM | H2 | 119.6° | 120.0° |
| CAM | CAJ | CAV | 121.2° | 120.1° |
| CAM | CAJ | H1 | 119.4° | 119.9° |
| CAJ | CAM | H2 | 119.7° | 120.1° |
| CAW | CAN | CAK | 120.7° | 119.9° |
| CAW | CAN | H4 | 119.6° | 120.0° |
| CAJ | CAV | CAK | 116.8° | 120.1° |
| CAJ | CAV | NAS | 127.0° | 119.9° |
| CAV | CAJ | H1 | 119.4° | 120.0° |
| CAF | CAD | CAE | 119.2° | 120.3° |
| CAD | CAF | CAI | 119.2° | 120.1° |
| CAF | CAD | H15 | 120.4° | 119.9° |
| CAD | CAF | H16 | 120.4° | 119.9° |
| CAD | CAE | CAH | 121.4° | 120.1° |
| CAD | CAE | H14 | 119.3° | 120.0° |
| CAE | CAD | H15 | 120.4° | 119.8° |
| CAF | CAI | CAY | 122.8° | 119.9° |
| CAI | CAF | H16 | 120.4° | 119.9° |
| CAF | CAI | H17 | 118.6° | 120.1° |
| OAB | CAU | NAS | 125.8° | 120.0° |
| OAB | CAU | CAX | 119.0° | 120.0° |
| CAN | CAK | CAV | 122.3° | 120.1° |
| CAK | CAN | H4 | 119.6° | 120.1° |
| CAN | CAK | H5 | 118.8° | 119.9° |
| CAE | CAH | CAY | 120.6° | 119.9° |
| CAE | CAH | H13 | 119.7° | 120.1° |
| CAH | CAE | H14 | 119.3° | 119.9° |
| CAK | CAV | NAS | 116.0° | 120.0° |
| CAV | CAK | H5 | 118.8° | 120.0° |
| CAV | NAS | CAU | 128.0° | 120.0° |
| CAV | NAS | H6 | 116.0° | 120.1° |
| CAI | CAY | CAH | 116.8° | 119.7° |
| CAI | CAY | CAZ | 121.9° | 120.1° |
| CAY | CAI | H17 | 118.6° | 120.1° |
| NAS | CAU | CAX | 114.9° | 120.0° |
| CAU | NAS | H6 | 116.0° | 120.0° |
| CAU | CAX | CAR | 120.7° | 119.8° |
| CAU | CAX | CAO | 121.1° | 119.8° |
| CAH | CAY | CAZ | 121.3° | 120.2° |
| CAY | CAH | H13 | 119.7° | 120.1° |
| CAY | CAZ | CBB | 121.1° | 120.4° |
| CAY | CAZ | CAL | 120.3° | 120.3° |
| CAX | CAR | CBB | 123.1° | 119.5° |
| CAR | CAX | CAO | 118.0° | 120.4° |
| CAX | CAR | H7 | 118.5° | 120.3° |
| CAR | CBB | CAZ | 122.4° | 121.1° |
| CAR | CBB | CBA | 117.9° | 119.6° |
| CBB | CAR | H7 | 118.4° | 120.2° |
| CAX | CAO | CAQ | 120.0° | 120.9° |
| CAX | CAO | H8 | 120.0° | 119.6° |
| CBB | CAZ | CAL | 118.6° | 119.3° |
| CAZ | CBB | CBA | 119.7° | 119.3° |
| CAZ | CAL | CAG | 121.9° | 120.6° |
| CAZ | CAL | H12 | 119.0° | 119.6° |
| CBB | CBA | CAQ | 119.8° | 119.6° |
| CBB | CBA | CAP | 120.1° | 119.4° |
| CAO | CAQ | CBA | 121.1° | 120.0° |
| CAQ | CAO | H8 | 120.0° | 119.6° |
| CAO | CAQ | H9 | 119.4° | 120.0° |
| CAL | CAG | CAP | 118.5° | 121.2° |
| CAL | CAG | H11 | 120.7° | 119.4° |
| CAG | CAL | H12 | 119.0° | 119.7° |
| CAQ | CBA | CAP | 120.0° | 120.9° |
| CBA | CAQ | H9 | 119.5° | 120.0° |
| CBA | CAP | CAG | 121.1° | 120.1° |
| CBA | CAP | H10 | 119.5° | 119.9° |
| CAG | CAP | H10 | 119.4° | 119.9° |
| CAP | CAG | H11 | 120.8° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAT | OAC | CAW | 177.6° | 179.9° |
| OAA | CAT | CAW | CAM | 20.2° | 0.0° |
| OAA | CAT | CAW | CAN | 158.4° | 179.9° |
| OAA | CAT | OAC | H3 | 0.0° | 0.1° |
| OAC | CAT | CAW | CAM | 162.3° | 180.0° |
| OAC | CAT | CAW | CAN | 19.1° | 0.0° |
| CAT | CAW | CAM | CAN | 178.7° | 180.0° |
| CAT | CAW | CAM | CAJ | 179.2° | 180.0° |
| CAT | CAW | CAN | CAK | 179.7° | 180.0° |
| CAT | CAW | CAM | H2 | 0.7° | 0.0° |
| CAW | CAT | OAC | H3 | 177.6° | 180.0° |
| CAT | CAW | CAN | H4 | 0.2° | 0.0° |
| CAW | CAM | CAJ | H2 | 180.0° | 180.0° |
| CAW | CAM | CAJ | CAV | 1.3° | 0.0° |
| CAM | CAW | CAN | CAK | 1.0° | 0.1° |
| CAW | CAM | CAJ | H1 | 178.7° | 179.7° |
| CAM | CAW | CAN | H4 | 178.9° | 180.0° |
| CAJ | CAM | CAW | CAN | 0.6° | 0.1° |
| CAM | CAJ | CAV | H1 | 180.0° | 179.7° |
| CAM | CAJ | CAV | CAK | 2.6° | 0.0° |
| CAM | CAJ | CAV | NAS | 176.8° | 179.8° |
| CAW | CAN | CAK | H4 | 180.0° | 179.9° |
| CAW | CAN | CAK | CAV | 0.4° | 0.0° |
| CAN | CAW | CAM | H2 | 179.4° | 179.9° |
| CAW | CAN | CAK | H5 | 179.5° | 180.0° |
| CAJ | CAV | CAK | CAN | 2.2° | 0.0° |
| CAJ | CAV | CAK | NAS | 174.8° | 179.8° |
| CAJ | CAV | NAS | CAU | 2.0° | 146.4° |
| CAV | CAJ | CAM | H2 | 178.7° | 180.0° |
| CAJ | CAV | CAK | H5 | 177.7° | 179.9° |
| CAJ | CAV | NAS | H6 | 178.0° | 33.6° |
| CAF | CAD | CAE | H15 | 180.0° | 179.9° |
| CAD | CAF | CAI | H16 | 180.0° | 179.8° |
| CAF | CAD | CAE | CAH | 0.2° | 0.1° |
| CAD | CAF | CAI | CAY | 0.3° | 0.5° |
| CAF | CAD | CAE | H14 | 179.8° | 180.0° |
| CAD | CAF | CAI | H17 | 179.7° | 180.0° |
| CAE | CAD | CAF | CAI | 0.6° | 0.1° |
| CAD | CAE | CAH | H14 | 180.0° | 179.9° |
| CAD | CAE | CAH | CAY | 0.5° | 0.1° |
| CAD | CAE | CAH | H13 | 179.5° | 179.9° |
| CAE | CAD | CAF | H16 | 179.4° | 180.0° |
| CAF | CAI | CAY | H17 | 180.0° | 179.6° |
| CAF | CAI | CAY | CAH | 0.3° | 0.5° |
| CAF | CAI | CAY | CAZ | 178.1° | 179.8° |
| CAI | CAF | CAD | H15 | 179.5° | 180.0° |
| OAB | CAU | NAS | CAV | 8.7° | 5.3° |
| OAB | CAU | NAS | CAX | 175.0° | 179.9° |
| OAB | CAU | CAX | CAR | 10.1° | 0.2° |
| OAB | CAU | CAX | CAO | 163.6° | 180.0° |
| OAB | CAU | NAS | H6 | 171.3° | 174.6° |
| CAN | CAK | CAV | H5 | 180.0° | 179.9° |
| CAN | CAK | CAV | NAS | 177.1° | 179.8° |
| CAE | CAH | CAY | CAI | 0.7° | 0.2° |
| CAE | CAH | CAY | H13 | 180.0° | 180.0° |
| CAE | CAH | CAY | CAZ | 177.7° | 180.0° |
| CAH | CAE | CAD | H15 | 179.9° | 179.7° |
| CAK | CAV | NAS | CAU | 176.2° | 33.4° |
| CAK | CAV | CAJ | H1 | 177.4° | 179.7° |
| CAV | CAK | CAN | H4 | 179.6° | 180.0° |
| CAK | CAV | NAS | H6 | 3.8° | 146.6° |
| CAV | NAS | CAU | H6 | 180.0° | 180.0° |
| CAV | NAS | CAU | CAX | 166.3° | 174.8° |
| NAS | CAV | CAJ | H1 | 3.2° | 0.1° |
| NAS | CAV | CAK | H5 | 2.9° | 0.3° |
| CAI | CAY | CAH | CAZ | 178.5° | 179.8° |
| CAI | CAY | CAZ | CBB | 58.0° | 50.2° |
| CAI | CAY | CAZ | CAL | 124.0° | 129.7° |
| CAI | CAY | CAH | H13 | 179.2° | 179.8° |
| CAY | CAI | CAF | H16 | 179.6° | 179.7° |
| NAS | CAU | CAX | CAR | 174.6° | 179.7° |
| NAS | CAU | CAX | CAO | 11.8° | 0.1° |
| CAU | CAX | CAR | CAO | 173.8° | 179.8° |
| CAU | CAX | CAR | CBB | 177.0° | 179.9° |
| CAU | CAX | CAO | CAQ | 177.3° | 180.0° |
| CAX | CAU | NAS | H6 | 13.7° | 5.2° |
| CAU | CAX | CAR | H7 | 3.0° | 0.0° |
| CAU | CAX | CAO | H8 | 2.7° | 0.1° |
| CAH | CAY | CAZ | CBB | 120.5° | 130.0° |
| CAH | CAY | CAZ | CAL | 57.6° | 50.0° |
| CAY | CAH | CAE | H14 | 179.5° | 180.0° |
| CAH | CAY | CAI | H17 | 179.7° | 179.9° |
| CAY | CAZ | CBB | CAR | 1.8° | 0.0° |
| CAY | CAZ | CBB | CAL | 178.0° | 180.0° |
| CAY | CAZ | CBB | CBA | 179.6° | 180.0° |
| CAY | CAZ | CAL | CAG | 179.7° | 180.0° |
| CAY | CAZ | CAL | H12 | 0.3° | 0.1° |
| CAZ | CAY | CAH | H13 | 2.3° | 0.0° |
| CAZ | CAY | CAI | H17 | 1.9° | 0.2° |
| CAX | CAR | CBB | H7 | 180.0° | 180.0° |
| CAX | CAR | CBB | CAZ | 177.3° | 180.0° |
| CAX | CAR | CBB | CBA | 1.3° | 0.0° |
| CAR | CAX | CAO | CAQ | 3.5° | 0.2° |
| CAR | CAX | CAO | H8 | 176.5° | 179.7° |
| CBB | CAR | CAX | CAO | 3.2° | 0.2° |
| CAR | CBB | CAZ | CBA | 178.6° | 180.0° |
| CAR | CBB | CAZ | CAL | 179.8° | 180.0° |
| CAR | CBB | CBA | CAQ | 0.2° | 0.3° |
| CAR | CBB | CBA | CAP | 179.3° | 180.0° |
| CAX | CAO | CAQ | H8 | 180.0° | 179.9° |
| CAX | CAO | CAQ | CBA | 2.2° | 0.1° |
| CAO | CAX | CAR | H7 | 176.9° | 179.8° |
| CAX | CAO | CAQ | H9 | 177.8° | 179.9° |
| CBB | CAZ | CAL | CAG | 1.7° | 0.0° |
| CAZ | CBB | CBA | CAQ | 178.9° | 179.7° |
| CAZ | CBB | CBA | CAP | 0.6° | 0.1° |
| CAZ | CBB | CAR | H7 | 2.6° | 0.1° |
| CBB | CAZ | CAL | H12 | 178.4° | 180.0° |
| CAL | CAZ | CBB | CBA | 1.5° | 0.0° |
| CAZ | CAL | CAG | H12 | 180.0° | 179.9° |
| CAZ | CAL | CAG | CAP | 0.8° | 0.0° |
| CAZ | CAL | CAG | H11 | 179.2° | 180.0° |
| CBB | CBA | CAQ | CAO | 0.3° | 0.3° |
| CBB | CBA | CAQ | CAP | 179.5° | 179.8° |
| CBB | CBA | CAP | CAG | 0.2° | 0.1° |
| CBA | CBB | CAR | H7 | 178.7° | 180.0° |
| CBB | CBA | CAQ | H9 | 179.7° | 179.7° |
| CBB | CBA | CAP | H10 | 179.8° | 180.0° |
| CAO | CAQ | CBA | H9 | 180.0° | 180.0° |
| CAO | CAQ | CBA | CAP | 179.8° | 179.9° |
| CAL | CAG | CAP | CBA | 0.2° | 0.1° |
| CAL | CAG | CAP | H11 | 180.0° | 179.9° |
| CAL | CAG | CAP | H10 | 179.9° | 180.0° |
| CAQ | CBA | CAP | CAG | 179.7° | 179.7° |
| CBA | CAQ | CAO | H8 | 177.8° | 180.0° |
| CAQ | CBA | CAP | H10 | 0.3° | 0.2° |
| CBA | CAP | CAG | H10 | 180.0° | 179.9° |
| CAP | CBA | CAQ | H9 | 0.2° | 0.1° |
| CBA | CAP | CAG | H11 | 179.8° | 180.0° |
| CAP | CAG | CAL | H12 | 179.2° | 180.0° |
| H1 | CAJ | CAM | H2 | 1.2° | 0.3° |
| H4 | CAN | CAK | H5 | 0.4° | 0.1° |
| H8 | CAO | CAQ | H9 | 2.2° | 0.0° |
| H10 | CAP | CAG | H11 | 0.1° | 0.1° |
| H11 | CAG | CAL | H12 | 0.8° | 0.1° |
| H13 | CAH | CAE | H14 | 0.5° | 0.0° |
| H14 | CAE | CAD | H15 | 0.1° | 0.2° |
| H15 | CAD | CAF | H16 | 0.6° | 0.2° |
| H16 | CAF | CAI | H17 | 0.4° | 0.2° |
