FYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| OAD | CAW | sing | 1.36Å | 1.41Å | |
| CAM | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| OAS | CAX | sing | 1.36Å | 1.41Å | |
| CAW | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAU | sing | 1.51Å | 1.54Å | |
| CAZ | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAU | sing | 1.51Å | 1.56Å | |
| CBA | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.53Å | 1.53Å | |
| CAI | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | CAT | sing | 1.53Å | 1.50Å | |
| CAR | CAB | sing | 1.53Å | 1.52Å | |
| CAT | CAY | sing | 1.51Å | 1.52Å | |
| CAK | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAY | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | OAC | sing | 1.36Å | 1.41Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| OAC | H4 | sing | 0.97Å | 0.95Å | |
| OAD | H5 | sing | 0.97Å | 0.95Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| CAN | H15 | sing | 1.08Å | 1.08Å | |
| CAO | H16 | sing | 1.08Å | 1.08Å | |
| CAP | H17 | sing | 1.08Å | 1.08Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å | |
| OAS | H20 | sing | 0.97Å | 0.95Å | |
| CAT | H21 | sing | 1.09Å | 1.10Å | |
| CAU | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAJ | CAX | 120.0° | 119.9° |
| CAJ | CAP | CBA | 120.2° | 120.1° |
| CAP | CAJ | H11 | 120.0° | 120.1° |
| CAJ | CAP | H17 | 119.9° | 119.9° |
| CAJ | CAX | OAS | 119.8° | 120.0° |
| CAJ | CAX | CAI | 120.0° | 119.9° |
| CAX | CAJ | H11 | 120.0° | 120.0° |
| CAP | CBA | CAU | 119.9° | 119.9° |
| CAP | CBA | CAO | 119.7° | 120.1° |
| CBA | CAP | H17 | 119.9° | 120.0° |
| CAM | CAG | CAW | 119.7° | 120.0° |
| CAG | CAM | CAZ | 120.3° | 120.1° |
| CAM | CAG | H8 | 120.2° | 120.1° |
| CAG | CAM | H14 | 119.9° | 120.0° |
| CAG | CAW | OAD | 119.4° | 120.1° |
| CAG | CAW | CAH | 120.2° | 119.9° |
| CAW | CAG | H8 | 120.2° | 120.0° |
| OAD | CAW | CAH | 120.3° | 120.1° |
| CAW | OAD | H5 | 109.5° | 114.0° |
| CAM | CAZ | CAU | 118.7° | 120.0° |
| CAM | CAZ | CAN | 120.2° | 120.1° |
| CAZ | CAM | H14 | 119.8° | 119.9° |
| OAS | CAX | CAI | 120.1° | 120.0° |
| CAX | OAS | H20 | 109.5° | 114.0° |
| CAW | CAH | CAN | 120.1° | 120.0° |
| CAW | CAH | H9 | 120.0° | 120.0° |
| CAX | CAI | CAO | 120.0° | 119.9° |
| CAX | CAI | H10 | 120.0° | 120.0° |
| CAU | CAZ | CAN | 121.2° | 120.0° |
| CAZ | CAU | CBA | 111.4° | 109.5° |
| CAZ | CAU | CAT | 117.6° | 109.5° |
| CAZ | CAU | H22 | 104.7° | 109.5° |
| CAZ | CAN | CAH | 119.6° | 120.1° |
| CAZ | CAN | H15 | 120.2° | 119.9° |
| CAU | CBA | CAO | 120.3° | 119.9° |
| CBA | CAU | CAT | 112.3° | 109.5° |
| CBA | CAU | H22 | 104.6° | 109.5° |
| CBA | CAO | CAI | 120.1° | 120.1° |
| CBA | CAO | H16 | 120.0° | 120.0° |
| CAN | CAH | H9 | 120.0° | 120.0° |
| CAH | CAN | H15 | 120.2° | 120.0° |
| CAU | CAT | CAR | 107.0° | 109.5° |
| CAU | CAT | CAY | 115.6° | 109.5° |
| CAU | CAT | H21 | 108.8° | 109.5° |
| CAT | CAU | H22 | 104.9° | 109.5° |
| CAO | CAI | H10 | 120.0° | 120.1° |
| CAI | CAO | H16 | 119.9° | 119.9° |
| CAT | CAR | CAB | 111.2° | 109.5° |
| CAR | CAT | CAY | 107.2° | 109.4° |
| CAT | CAR | H18 | 109.0° | 109.5° |
| CAT | CAR | H19 | 109.1° | 109.5° |
| CAR | CAT | H21 | 109.2° | 109.5° |
| CAR | CAB | H1 | 109.5° | 109.4° |
| CAR | CAB | H2 | 109.5° | 109.5° |
| CAR | CAB | H3 | 109.5° | 109.5° |
| CAB | CAR | H18 | 109.0° | 109.5° |
| CAB | CAR | H19 | 109.0° | 109.5° |
| CAT | CAY | CAK | 119.4° | 119.9° |
| CAT | CAY | CAL | 120.8° | 119.9° |
| CAY | CAT | H21 | 108.9° | 109.4° |
| CAY | CAK | CAE | 120.5° | 120.0° |
| CAK | CAY | CAL | 119.8° | 120.1° |
| CAY | CAK | H12 | 119.8° | 120.0° |
| CAK | CAE | CAV | 119.7° | 120.0° |
| CAK | CAE | H6 | 120.2° | 120.0° |
| CAE | CAK | H12 | 119.8° | 120.0° |
| CAY | CAL | CAF | 119.7° | 120.0° |
| CAY | CAL | H13 | 120.1° | 120.0° |
| CAE | CAV | CAF | 120.0° | 119.9° |
| CAE | CAV | OAC | 119.9° | 120.1° |
| CAV | CAE | H6 | 120.1° | 120.0° |
| CAL | CAF | CAV | 120.4° | 119.9° |
| CAL | CAF | H7 | 119.8° | 120.0° |
| CAF | CAL | H13 | 120.2° | 120.0° |
| CAF | CAV | OAC | 120.1° | 120.0° |
| CAV | CAF | H7 | 119.8° | 120.0° |
| CAV | OAC | H4 | 109.5° | 114.0° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.4° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H18 | CAR | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAJ | CAX | H11 | 180.0° | 179.1° |
| CAJ | CAP | CBA | H17 | 180.0° | 179.2° |
| CAP | CAJ | CAX | OAS | 180.0° | 179.5° |
| CAP | CAJ | CAX | CAI | 0.0° | 0.5° |
| CAJ | CAP | CBA | CAU | 179.6° | 180.0° |
| CAJ | CAP | CBA | CAO | 0.3° | 0.5° |
| CAX | CAJ | CAP | CBA | 0.2° | 0.8° |
| CAJ | CAX | OAS | CAI | 179.9° | 180.0° |
| CAJ | CAX | CAI | CAO | 0.2° | 0.0° |
| CAJ | CAX | CAI | H10 | 179.8° | 179.7° |
| CAX | CAJ | CAP | H17 | 179.8° | 180.0° |
| CAJ | CAX | OAS | H20 | 180.0° | 90.0° |
| CAP | CBA | CAU | CAZ | 63.5° | 112.3° |
| CAP | CBA | CAU | CAO | 179.3° | 179.5° |
| CAP | CBA | CAU | CAT | 162.2° | 127.7° |
| CAP | CBA | CAO | CAI | 0.1° | 0.0° |
| CBA | CAP | CAJ | H11 | 179.8° | 179.9° |
| CAP | CBA | CAO | H16 | 179.9° | 180.0° |
| CAP | CBA | CAU | H22 | 49.1° | 7.7° |
| CAM | CAG | CAW | H8 | 180.0° | 179.7° |
| CAM | CAG | CAW | OAD | 180.0° | 180.0° |
| CAG | CAM | CAZ | H14 | 180.0° | 180.0° |
| CAM | CAG | CAW | CAH | 0.0° | 0.0° |
| CAG | CAM | CAZ | CAU | 179.7° | 180.0° |
| CAG | CAM | CAZ | CAN | 0.4° | 0.0° |
| CAG | CAW | OAD | CAH | 180.0° | 180.0° |
| CAW | CAG | CAM | CAZ | 0.2° | 0.0° |
| CAG | CAW | CAH | CAN | 0.0° | 0.0° |
| CAG | CAW | OAD | H5 | 180.0° | 90.0° |
| CAG | CAW | CAH | H9 | 180.0° | 179.9° |
| CAW | CAG | CAM | H14 | 179.8° | 180.0° |
| OAD | CAW | CAH | CAN | 180.0° | 180.0° |
| OAD | CAW | CAG | H8 | 0.0° | 0.2° |
| OAD | CAW | CAH | H9 | 0.0° | 0.1° |
| CAM | CAZ | CAU | CAN | 179.3° | 180.0° |
| CAM | CAZ | CAU | CBA | 133.3° | 67.7° |
| CAM | CAZ | CAN | CAH | 0.4° | 0.0° |
| CAM | CAZ | CAU | CAT | 95.0° | 52.3° |
| CAZ | CAM | CAG | H8 | 179.8° | 179.7° |
| CAM | CAZ | CAN | H15 | 179.6° | 180.0° |
| CAM | CAZ | CAU | H22 | 20.8° | 172.3° |
| OAS | CAX | CAI | CAO | 179.9° | 180.0° |
| OAS | CAX | CAI | H10 | 0.1° | 0.3° |
| OAS | CAX | CAJ | H11 | 0.0° | 0.4° |
| CAW | CAH | CAN | CAZ | 0.2° | 0.0° |
| CAW | CAH | CAN | H9 | 180.0° | 179.9° |
| CAH | CAW | OAD | H5 | 0.0° | 90.0° |
| CAH | CAW | CAG | H8 | 180.0° | 179.7° |
| CAW | CAH | CAN | H15 | 179.8° | 180.0° |
| CAX | CAI | CAO | CBA | 0.1° | 0.3° |
| CAX | CAI | CAO | H10 | 180.0° | 179.7° |
| CAI | CAX | CAJ | H11 | 180.0° | 179.6° |
| CAX | CAI | CAO | H16 | 179.9° | 179.8° |
| CAI | CAX | OAS | H20 | 0.1° | 90.0° |
| CAZ | CAU | CBA | CAT | 134.3° | 120.0° |
| CAZ | CAU | CBA | H22 | 112.6° | 120.0° |
| CAZ | CAU | CBA | CAO | 117.2° | 68.2° |
| CAU | CAZ | CAN | CAH | 179.7° | 180.0° |
| CAZ | CAU | CAT | H22 | 115.8° | 120.0° |
| CAZ | CAU | CAT | CAR | 144.2° | 60.0° |
| CAZ | CAU | CAT | CAY | 24.9° | 180.0° |
| CAU | CAZ | CAM | H14 | 0.3° | 0.0° |
| CAU | CAZ | CAN | H15 | 0.3° | 0.0° |
| CAZ | CAU | CAT | H21 | 98.0° | 60.1° |
| CAN | CAZ | CAU | CBA | 46.0° | 112.2° |
| CAZ | CAN | CAH | H15 | 180.0° | 180.0° |
| CAN | CAZ | CAU | CAT | 85.7° | 127.8° |
| CAZ | CAN | CAH | H9 | 179.8° | 180.0° |
| CAN | CAZ | CAM | H14 | 179.6° | 180.0° |
| CAN | CAZ | CAU | H22 | 158.5° | 7.8° |
| CBA | CAU | CAT | H22 | 113.0° | 120.0° |
| CAU | CBA | CAO | CAI | 179.5° | 179.5° |
| CBA | CAU | CAT | CAR | 84.6° | 180.0° |
| CBA | CAU | CAT | CAY | 156.2° | 60.0° |
| CAU | CBA | CAO | H16 | 0.5° | 0.5° |
| CAU | CBA | CAP | H17 | 0.4° | 0.8° |
| CBA | CAU | CAT | H21 | 33.3° | 60.0° |
| CAO | CBA | CAU | CAT | 17.1° | 51.8° |
| CBA | CAO | CAI | H16 | 180.0° | 180.0° |
| CBA | CAO | CAI | H10 | 179.9° | 180.0° |
| CAO | CBA | CAP | H17 | 179.7° | 179.8° |
| CAO | CBA | CAU | H22 | 130.3° | 171.8° |
| CAU | CAT | CAR | CAY | 124.5° | 120.0° |
| CAU | CAT | CAR | H21 | 117.6° | 120.0° |
| CAU | CAT | CAR | CAB | 134.6° | 175.0° |
| CAU | CAT | CAY | H21 | 122.9° | 120.0° |
| CAU | CAT | CAY | CAK | 99.3° | 120.0° |
| CAU | CAT | CAY | CAL | 82.7° | 60.0° |
| CAU | CAT | CAR | H18 | 14.3° | 65.0° |
| CAU | CAT | CAR | H19 | 105.1° | 55.0° |
| CAT | CAR | CAB | H18 | 120.3° | 120.0° |
| CAT | CAR | CAB | H19 | 120.3° | 120.0° |
| CAR | CAT | CAY | H21 | 118.0° | 120.0° |
| CAR | CAT | CAY | CAK | 19.9° | 120.0° |
| CAR | CAT | CAY | CAL | 158.1° | 60.0° |
| CAT | CAR | CAB | H1 | 180.0° | 180.0° |
| CAT | CAR | CAB | H2 | 60.0° | 60.1° |
| CAT | CAR | CAB | H3 | 60.0° | 60.1° |
| CAT | CAR | H18 | H19 | 119.2° | 120.0° |
| CAR | CAT | CAU | H22 | 28.4° | 60.0° |
| CAB | CAR | CAT | CAY | 100.9° | 65.0° |
| CAR | CAB | H1 | H2 | 120.0° | 120.0° |
| CAR | CAB | H1 | H3 | 120.0° | 120.0° |
| CAR | CAB | H2 | H3 | 120.0° | 120.1° |
| CAB | CAR | H18 | H19 | 119.2° | 120.0° |
| CAB | CAR | CAT | H21 | 17.0° | 55.0° |
| CAT | CAY | CAK | CAL | 178.0° | 179.9° |
| CAT | CAY | CAK | CAE | 179.2° | 180.0° |
| CAT | CAY | CAL | CAF | 179.2° | 179.7° |
| CAT | CAY | CAK | H12 | 0.8° | 0.0° |
| CAT | CAY | CAL | H13 | 0.8° | 0.2° |
| CAY | CAT | CAR | H18 | 138.9° | 55.0° |
| CAY | CAT | CAR | H19 | 19.4° | 175.0° |
| CAY | CAT | CAU | H22 | 90.9° | 60.0° |
| CAY | CAK | CAE | H12 | 180.0° | 180.0° |
| CAY | CAK | CAE | CAV | 0.5° | 0.0° |
| CAK | CAY | CAL | CAF | 1.2° | 0.3° |
| CAY | CAK | CAE | H6 | 179.5° | 179.8° |
| CAK | CAY | CAL | H13 | 178.8° | 179.7° |
| CAK | CAY | CAT | H21 | 137.9° | 0.1° |
| CAE | CAK | CAY | CAL | 1.2° | 0.0° |
| CAK | CAE | CAV | H6 | 180.0° | 179.8° |
| CAK | CAE | CAV | CAF | 0.1° | 0.3° |
| CAK | CAE | CAV | OAC | 180.0° | 179.8° |
| CAY | CAL | CAF | H13 | 180.0° | 179.9° |
| CAY | CAL | CAF | CAV | 0.6° | 0.6° |
| CAY | CAL | CAF | H7 | 179.4° | 180.0° |
| CAL | CAY | CAK | H12 | 178.8° | 180.0° |
| CAL | CAY | CAT | H21 | 40.2° | 180.0° |
| CAE | CAV | CAF | CAL | 0.0° | 0.5° |
| CAE | CAV | CAF | OAC | 179.9° | 180.0° |
| CAE | CAV | OAC | H4 | 180.0° | 90.0° |
| CAE | CAV | CAF | H7 | 179.9° | 180.0° |
| CAV | CAE | CAK | H12 | 179.4° | 180.0° |
| CAL | CAF | CAV | H7 | 180.0° | 179.4° |
| CAL | CAF | CAV | OAC | 179.9° | 179.5° |
| CAF | CAV | OAC | H4 | 0.1° | 90.0° |
| CAF | CAV | CAE | H6 | 179.9° | 180.0° |
| CAV | CAF | CAL | H13 | 179.4° | 179.5° |
| OAC | CAV | CAE | H6 | 0.0° | 0.0° |
| OAC | CAV | CAF | H7 | 0.0° | 0.0° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H1 | CAB | CAR | H18 | 59.7° | 60.0° |
| H1 | CAB | CAR | H19 | 59.7° | 59.9° |
| H2 | CAB | CAR | H18 | 179.8° | 60.0° |
| H2 | CAB | CAR | H19 | 60.3° | 179.9° |
| H3 | CAB | CAR | H18 | 60.2° | 179.9° |
| H3 | CAB | CAR | H19 | 179.7° | 60.0° |
| H6 | CAE | CAK | H12 | 0.6° | 0.2° |
| H7 | CAF | CAL | H13 | 0.6° | 0.0° |
| H8 | CAG | CAM | H14 | 0.2° | 0.3° |
| H9 | CAH | CAN | H15 | 0.2° | 0.1° |
| H10 | CAI | CAO | H16 | 0.1° | 0.0° |
| H11 | CAJ | CAP | H17 | 0.2° | 0.9° |
| H18 | CAR | CAT | H21 | 103.3° | 175.0° |
| H19 | CAR | CAT | H21 | 137.2° | 65.1° |
| H21 | CAT | CAU | H22 | 146.2° | 180.0° |
