AXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CBA | CBC | sing | 1.48Å | 1.39Å | |
| CBC | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CBC | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | OAV | sing | 1.36Å | 1.36Å | |
| CBD | OAV | sing | 1.43Å | 1.43Å | |
| CBD | CAW | sing | 1.51Å | 1.53Å | |
| CBD | CAU | sing | 1.53Å | 1.53Å | |
| OAB | CAW | doub | 1.21Å | 1.25Å | |
| CAW | OAA | sing | 1.34Å | 1.25Å | |
| CAU | CAX | sing | 1.51Å | 1.39Å | |
| CAX | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CBB | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CBB | sing | 1.39Å | 1.39Å | Aromatic |
| CBB | CAZ | sing | 1.48Å | 1.39Å | |
| CAZ | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CBD | H12 | sing | 1.09Å | 1.10Å | |
| OAA | H13 | sing | 0.97Å | 0.95Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAT | H15 | sing | 1.08Å | 1.08Å | |
| CAO | H16 | sing | 1.08Å | 1.08Å | |
| CAS | H17 | sing | 1.08Å | 1.08Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å | |
| CAD | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAN | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAH | CAN | 119.7° | 120.1° |
| CAH | CAD | CAG | 120.2° | 120.3° |
| CAH | CAD | H20 | 119.9° | 119.9° |
| CAD | CAH | H21 | 120.2° | 119.9° |
| CAH | CAN | CBA | 120.3° | 119.9° |
| CAN | CAH | H21 | 120.2° | 120.0° |
| CAH | CAN | H22 | 119.8° | 120.1° |
| CAD | CAG | CAM | 120.0° | 120.1° |
| CAD | CAG | H19 | 120.0° | 120.0° |
| CAG | CAD | H20 | 119.9° | 119.9° |
| CAN | CBA | CAM | 119.8° | 119.7° |
| CAN | CBA | CBC | 119.7° | 120.1° |
| CBA | CAN | H22 | 119.8° | 120.0° |
| CAG | CAM | CBA | 120.0° | 119.9° |
| CAG | CAM | H18 | 120.0° | 120.0° |
| CAM | CAG | H19 | 120.0° | 119.9° |
| CAM | CBA | CBC | 120.5° | 120.2° |
| CBA | CAM | H18 | 120.0° | 120.1° |
| CBA | CBC | CAT | 120.9° | 120.1° |
| CBA | CBC | CAS | 119.6° | 120.0° |
| CAT | CBC | CAS | 119.5° | 119.9° |
| CBC | CAT | CAP | 120.1° | 120.0° |
| CBC | CAT | H15 | 119.9° | 120.0° |
| CBC | CAS | CAO | 120.2° | 119.9° |
| CBC | CAS | H17 | 119.9° | 120.1° |
| CAT | CAP | CAY | 120.4° | 120.1° |
| CAT | CAP | H14 | 119.8° | 119.9° |
| CAP | CAT | H15 | 120.0° | 120.0° |
| CAS | CAO | CAY | 120.4° | 120.1° |
| CAS | CAO | H16 | 119.8° | 119.9° |
| CAO | CAS | H17 | 119.9° | 120.0° |
| CAP | CAY | CAO | 119.3° | 120.1° |
| CAP | CAY | OAV | 122.1° | 120.0° |
| CAY | CAP | H14 | 119.8° | 120.0° |
| CAO | CAY | OAV | 118.5° | 119.9° |
| CAY | CAO | H16 | 119.8° | 120.0° |
| CAY | OAV | CBD | 111.5° | 117.1° |
| OAV | CBD | CAW | 111.7° | 109.4° |
| OAV | CBD | CAU | 109.4° | 109.6° |
| OAV | CBD | H12 | 109.6° | 109.5° |
| CAW | CBD | CAU | 109.6° | 109.5° |
| CBD | CAW | OAB | 116.5° | 120.0° |
| CBD | CAW | OAA | 117.0° | 120.0° |
| CAW | CBD | H12 | 108.3° | 109.4° |
| CBD | CAU | CAX | 110.9° | 109.4° |
| CBD | CAU | H10 | 109.1° | 109.5° |
| CBD | CAU | H11 | 109.1° | 109.5° |
| CAU | CBD | H12 | 108.3° | 109.5° |
| OAB | CAW | OAA | 126.2° | 120.0° |
| CAW | OAA | H13 | 109.5° | 117.0° |
| CAU | CAX | CAI | 119.9° | 119.9° |
| CAU | CAX | CAJ | 120.2° | 119.9° |
| CAX | CAU | H10 | 109.1° | 109.5° |
| CAX | CAU | H11 | 109.1° | 109.5° |
| CAI | CAX | CAJ | 119.8° | 120.3° |
| CAX | CAI | CAQ | 120.0° | 120.1° |
| CAX | CAI | H9 | 120.0° | 120.0° |
| CAX | CAJ | CAR | 120.1° | 120.1° |
| CAX | CAJ | H7 | 120.0° | 120.0° |
| CAI | CAQ | CBB | 120.2° | 119.9° |
| CAI | CAQ | H8 | 119.9° | 120.1° |
| CAQ | CAI | H9 | 120.0° | 119.9° |
| CAJ | CAR | CBB | 120.2° | 119.9° |
| CAJ | CAR | H6 | 119.9° | 120.1° |
| CAR | CAJ | H7 | 119.9° | 119.9° |
| CAQ | CBB | CAR | 119.6° | 119.7° |
| CAQ | CBB | CAZ | 120.4° | 120.1° |
| CBB | CAQ | H8 | 119.9° | 120.1° |
| CAR | CBB | CAZ | 119.7° | 120.2° |
| CBB | CAR | H6 | 119.9° | 120.0° |
| CBB | CAZ | CAK | 120.2° | 120.1° |
| CBB | CAZ | CAL | 120.1° | 120.1° |
| CAK | CAZ | CAL | 119.6° | 119.8° |
| CAZ | CAK | CAE | 120.2° | 119.9° |
| CAZ | CAK | H1 | 119.9° | 120.1° |
| CAZ | CAL | CAF | 120.2° | 119.9° |
| CAZ | CAL | H5 | 119.9° | 120.0° |
| CAK | CAE | CAC | 119.9° | 120.2° |
| CAE | CAK | H1 | 119.9° | 120.1° |
| CAK | CAE | H2 | 120.1° | 119.9° |
| CAL | CAF | CAC | 119.9° | 120.1° |
| CAL | CAF | H4 | 120.0° | 119.9° |
| CAF | CAL | H5 | 119.9° | 120.1° |
| CAE | CAC | CAF | 120.0° | 120.2° |
| CAC | CAE | H2 | 120.1° | 119.9° |
| CAE | CAC | H3 | 120.0° | 119.9° |
| CAF | CAC | H3 | 120.0° | 119.9° |
| CAC | CAF | H4 | 120.0° | 119.9° |
| H10 | CAU | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAH | CAN | H21 | 180.0° | 179.7° |
| CAH | CAD | CAG | H20 | 180.0° | 180.0° |
| CAD | CAH | CAN | CBA | 0.1° | 0.6° |
| CAH | CAD | CAG | CAM | 0.8° | 0.0° |
| CAH | CAD | CAG | H19 | 179.1° | 180.0° |
| CAD | CAH | CAN | H22 | 179.9° | 180.0° |
| CAN | CAH | CAD | CAG | 0.2° | 0.3° |
| CAH | CAN | CBA | H22 | 180.0° | 179.4° |
| CAH | CAN | CBA | CAM | 0.4° | 0.6° |
| CAH | CAN | CBA | CBC | 176.4° | 179.7° |
| CAN | CAH | CAD | H20 | 179.8° | 179.7° |
| CAD | CAG | CAM | H19 | 180.0° | 180.0° |
| CAD | CAG | CAM | CBA | 1.3° | 0.0° |
| CAD | CAG | CAM | H18 | 178.7° | 180.0° |
| CAG | CAD | CAH | H21 | 179.8° | 179.9° |
| CAN | CBA | CAM | CAG | 1.0° | 0.3° |
| CAN | CBA | CAM | CBC | 176.7° | 179.7° |
| CAN | CBA | CBC | CAT | 135.2° | 0.3° |
| CAN | CBA | CBC | CAS | 47.4° | 180.0° |
| CAN | CBA | CAM | H18 | 178.9° | 179.8° |
| CBA | CAN | CAH | H21 | 180.0° | 179.7° |
| CAG | CAM | CBA | H18 | 180.0° | 180.0° |
| CAG | CAM | CBA | CBC | 175.7° | 180.0° |
| CAM | CAG | CAD | H20 | 179.2° | 180.0° |
| CAM | CBA | CBC | CAT | 48.1° | 180.0° |
| CAM | CBA | CBC | CAS | 129.4° | 0.2° |
| CBA | CAM | CAG | H19 | 178.7° | 180.0° |
| CAM | CBA | CAN | H22 | 179.7° | 180.0° |
| CBA | CBC | CAT | CAS | 177.5° | 179.8° |
| CBA | CBC | CAT | CAP | 177.2° | 180.0° |
| CBA | CBC | CAS | CAO | 174.6° | 180.0° |
| CBA | CBC | CAT | H15 | 2.8° | 0.0° |
| CBA | CBC | CAS | H17 | 5.4° | 0.1° |
| CBC | CBA | CAM | H18 | 4.3° | 0.0° |
| CBC | CBA | CAN | H22 | 3.6° | 0.3° |
| CBC | CAT | CAP | H15 | 180.0° | 180.0° |
| CAT | CBC | CAS | CAO | 2.9° | 0.2° |
| CBC | CAT | CAP | CAY | 2.5° | 0.0° |
| CBC | CAT | CAP | H14 | 177.5° | 180.0° |
| CAT | CBC | CAS | H17 | 177.1° | 179.7° |
| CAS | CBC | CAT | CAP | 0.2° | 0.2° |
| CBC | CAS | CAO | H17 | 180.0° | 179.9° |
| CBC | CAS | CAO | CAY | 2.7° | 0.0° |
| CAS | CBC | CAT | H15 | 179.7° | 179.8° |
| CBC | CAS | CAO | H16 | 177.3° | 179.9° |
| CAT | CAP | CAY | H14 | 180.0° | 179.9° |
| CAT | CAP | CAY | CAO | 2.6° | 0.3° |
| CAT | CAP | CAY | OAV | 173.9° | 180.0° |
| CAS | CAO | CAY | CAP | 0.0° | 0.3° |
| CAS | CAO | CAY | H16 | 180.0° | 180.0° |
| CAS | CAO | CAY | OAV | 176.6° | 180.0° |
| CAP | CAY | CAO | OAV | 176.7° | 179.7° |
| CAP | CAY | OAV | CBD | 6.7° | 174.6° |
| CAY | CAP | CAT | H15 | 177.5° | 179.9° |
| CAP | CAY | CAO | H16 | 180.0° | 179.7° |
| CAO | CAY | OAV | CBD | 176.7° | 5.2° |
| CAO | CAY | CAP | H14 | 177.4° | 179.8° |
| CAY | CAO | CAS | H17 | 177.2° | 180.0° |
| CAY | OAV | CBD | CAW | 65.4° | 84.5° |
| CAY | OAV | CBD | CAU | 173.1° | 155.5° |
| CAY | OAV | CBD | H12 | 54.6° | 35.4° |
| OAV | CAY | CAP | H14 | 6.1° | 0.1° |
| OAV | CAY | CAO | H16 | 3.4° | 0.1° |
| OAV | CBD | CAW | CAU | 121.3° | 120.1° |
| OAV | CBD | CAW | H12 | 120.8° | 120.0° |
| OAV | CBD | CAU | H12 | 119.4° | 120.0° |
| OAV | CBD | CAW | OAB | 136.7° | 0.1° |
| OAV | CBD | CAW | OAA | 37.3° | 180.0° |
| OAV | CBD | CAU | CAX | 59.0° | 65.0° |
| OAV | CBD | CAU | H10 | 179.2° | 175.0° |
| OAV | CBD | CAU | H11 | 61.2° | 55.0° |
| CAW | CBD | CAU | H12 | 117.9° | 119.9° |
| CBD | CAW | OAB | OAA | 173.3° | 180.0° |
| CAW | CBD | CAU | CAX | 63.7° | 175.0° |
| CAW | CBD | CAU | H10 | 56.5° | 55.0° |
| CAW | CBD | CAU | H11 | 176.1° | 65.1° |
| CBD | CAW | OAA | H13 | 173.3° | 179.9° |
| CAU | CBD | CAW | OAB | 102.0° | 120.0° |
| CAU | CBD | CAW | OAA | 84.0° | 60.0° |
| CBD | CAU | CAX | H10 | 120.2° | 120.0° |
| CBD | CAU | CAX | H11 | 120.2° | 119.9° |
| CBD | CAU | CAX | CAI | 90.7° | 90.0° |
| CBD | CAU | CAX | CAJ | 92.2° | 90.3° |
| CBD | CAU | H10 | H11 | 119.4° | 120.0° |
| OAB | CAW | CBD | H12 | 15.9° | 120.0° |
| OAB | CAW | OAA | H13 | 0.0° | 0.0° |
| OAA | CAW | CBD | H12 | 158.1° | 60.0° |
| CAU | CAX | CAI | CAJ | 177.1° | 179.7° |
| CAU | CAX | CAI | CAQ | 176.0° | 180.0° |
| CAU | CAX | CAJ | CAR | 176.6° | 180.0° |
| CAU | CAX | CAJ | H7 | 3.4° | 0.0° |
| CAU | CAX | CAI | H9 | 4.0° | 0.0° |
| CAX | CAU | H10 | H11 | 119.4° | 120.0° |
| CAX | CAU | CBD | H12 | 178.4° | 55.0° |
| CAX | CAI | CAQ | H9 | 180.0° | 180.0° |
| CAI | CAX | CAJ | CAR | 0.5° | 0.3° |
| CAX | CAI | CAQ | CBB | 1.9° | 0.1° |
| CAI | CAX | CAJ | H7 | 179.5° | 179.7° |
| CAX | CAI | CAQ | H8 | 178.0° | 180.0° |
| CAI | CAX | CAU | H10 | 149.1° | 150.0° |
| CAI | CAX | CAU | H11 | 29.5° | 30.0° |
| CAJ | CAX | CAI | CAQ | 1.1° | 0.3° |
| CAX | CAJ | CAR | H7 | 180.0° | 180.0° |
| CAX | CAJ | CAR | CBB | 0.8° | 0.0° |
| CAX | CAJ | CAR | H6 | 179.2° | 180.0° |
| CAJ | CAX | CAI | H9 | 178.9° | 179.7° |
| CAJ | CAX | CAU | H10 | 28.0° | 29.7° |
| CAJ | CAX | CAU | H11 | 147.6° | 149.7° |
| CAI | CAQ | CBB | H8 | 180.0° | 179.9° |
| CAI | CAQ | CBB | CAR | 2.2° | 0.2° |
| CAI | CAQ | CBB | CAZ | 172.1° | 180.0° |
| CAJ | CAR | CBB | CAQ | 1.6° | 0.3° |
| CAJ | CAR | CBB | H6 | 180.0° | 180.0° |
| CAJ | CAR | CBB | CAZ | 172.7° | 180.0° |
| CAQ | CBB | CAR | CAZ | 174.3° | 179.7° |
| CAQ | CBB | CAZ | CAK | 24.2° | 0.3° |
| CAQ | CBB | CAZ | CAL | 157.5° | 179.7° |
| CAQ | CBB | CAR | H6 | 178.4° | 179.7° |
| CBB | CAQ | CAI | H9 | 178.0° | 180.0° |
| CAR | CBB | CAZ | CAK | 150.0° | 180.0° |
| CAR | CBB | CAZ | CAL | 28.3° | 0.6° |
| CBB | CAR | CAJ | H7 | 179.2° | 180.0° |
| CAR | CBB | CAQ | H8 | 177.8° | 179.7° |
| CBB | CAZ | CAK | CAL | 178.3° | 179.4° |
| CBB | CAZ | CAK | CAE | 175.0° | 180.0° |
| CBB | CAZ | CAL | CAF | 175.6° | 180.0° |
| CBB | CAZ | CAK | H1 | 5.0° | 0.3° |
| CBB | CAZ | CAL | H5 | 4.4° | 0.3° |
| CAZ | CBB | CAR | H6 | 7.3° | 0.0° |
| CAZ | CBB | CAQ | H8 | 7.9° | 0.1° |
| CAZ | CAK | CAE | H1 | 180.0° | 179.7° |
| CAK | CAZ | CAL | CAF | 2.7° | 0.6° |
| CAZ | CAK | CAE | CAC | 1.7° | 0.3° |
| CAZ | CAK | CAE | H2 | 178.3° | 179.7° |
| CAK | CAZ | CAL | H5 | 177.3° | 179.6° |
| CAL | CAZ | CAK | CAE | 3.3° | 0.6° |
| CAZ | CAL | CAF | H5 | 180.0° | 179.8° |
| CAZ | CAL | CAF | CAC | 0.4° | 0.3° |
| CAL | CAZ | CAK | H1 | 176.7° | 179.7° |
| CAZ | CAL | CAF | H4 | 179.6° | 179.8° |
| CAK | CAE | CAC | H2 | 180.0° | 180.0° |
| CAK | CAE | CAC | CAF | 0.6° | 0.0° |
| CAK | CAE | CAC | H3 | 179.4° | 180.0° |
| CAL | CAF | CAC | CAE | 1.2° | 0.0° |
| CAL | CAF | CAC | H4 | 180.0° | 179.9° |
| CAL | CAF | CAC | H3 | 178.7° | 180.0° |
| CAE | CAC | CAF | H3 | 180.0° | 180.0° |
| CAC | CAE | CAK | H1 | 178.3° | 180.0° |
| CAE | CAC | CAF | H4 | 178.8° | 180.0° |
| CAF | CAC | CAE | H2 | 179.4° | 180.0° |
| CAC | CAF | CAL | H5 | 179.6° | 179.9° |
| H1 | CAK | CAE | H2 | 1.7° | 0.0° |
| H2 | CAE | CAC | H3 | 0.6° | 0.0° |
| H3 | CAC | CAF | H4 | 1.2° | 0.1° |
| H4 | CAF | CAL | H5 | 0.4° | 0.0° |
| H6 | CAR | CAJ | H7 | 0.7° | 0.0° |
| H8 | CAQ | CAI | H9 | 2.0° | 0.1° |
| H10 | CAU | CBD | H12 | 61.4° | 65.0° |
| H11 | CAU | CBD | H12 | 58.2° | 175.0° |
| H14 | CAP | CAT | H15 | 2.5° | 0.0° |
| H16 | CAO | CAS | H17 | 2.8° | 0.0° |
| H18 | CAM | CAG | H19 | 1.3° | 0.0° |
| H19 | CAG | CAD | H20 | 0.8° | 0.0° |
| H20 | CAD | CAH | H21 | 0.2° | 0.0° |
| H21 | CAH | CAN | H22 | 0.1° | 0.2° |
