IKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAC | CAS | sing | 1.40Å | 1.34Å | |
| CAS | FAD | sing | 1.40Å | 1.37Å | |
| CAS | FAE | sing | 1.40Å | 1.37Å | |
| CAS | CAR | sing | 1.51Å | 1.53Å | |
| CAR | CAI | sing | 1.38Å | 1.42Å | Aromatic |
| CAR | CAP | doub | 1.40Å | 1.43Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAP | sing | 1.40Å | 1.41Å | Aromatic |
| CAP | CAQ | sing | 1.48Å | 1.48Å | |
| CAQ | NAK | doub | 1.31Å | 1.30Å | Aromatic |
| CAQ | OAM | sing | 1.34Å | 1.35Å | Aromatic |
| NAK | CAO | sing | 1.36Å | 1.27Å | Aromatic |
| OAM | CAJ | sing | 1.34Å | 1.43Å | Aromatic |
| CAJ | CAO | doub | 1.36Å | 1.36Å | Aromatic |
| CAO | CAN | sing | 1.47Å | 1.46Å | |
| CAN | NAL | sing | 1.35Å | 1.35Å | |
| OAA | CAN | doub | 1.22Å | 1.20Å | |
| OAB | NAL | sing | 1.42Å | 1.20Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAL | HAL | sing | 0.97Å | 1.00Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAC | CAS | FAD | 111.6° | 109.4° |
| FAC | CAS | FAE | 105.8° | 109.5° |
| FAC | CAS | CAR | 106.8° | 109.5° |
| FAD | CAS | FAE | 109.4° | 109.5° |
| FAD | CAS | CAR | 111.7° | 109.4° |
| FAE | CAS | CAR | 111.3° | 109.5° |
| CAS | CAR | CAI | 119.4° | 120.1° |
| CAS | CAR | CAP | 123.2° | 120.1° |
| CAI | CAR | CAP | 116.8° | 119.8° |
| CAR | CAI | CAG | 121.9° | 120.2° |
| CAR | CAI | HAI | 119.1° | 119.9° |
| CAR | CAP | CAH | 121.9° | 119.7° |
| CAR | CAP | CAQ | 120.0° | 120.1° |
| CAI | CAG | CAF | 119.8° | 120.3° |
| CAG | CAI | HAI | 119.1° | 119.9° |
| CAI | CAG | HAG | 120.1° | 119.9° |
| CAG | CAF | CAH | 121.0° | 120.2° |
| CAF | CAG | HAG | 120.1° | 119.9° |
| CAG | CAF | HAF | 119.5° | 120.0° |
| CAF | CAH | CAP | 118.4° | 119.8° |
| CAH | CAF | HAF | 119.5° | 119.9° |
| CAF | CAH | HAH | 120.8° | 120.1° |
| CAH | CAP | CAQ | 117.8° | 120.1° |
| CAP | CAH | HAH | 120.8° | 120.0° |
| CAP | CAQ | NAK | 128.6° | 125.5° |
| CAP | CAQ | OAM | 122.2° | 125.5° |
| NAK | CAQ | OAM | 109.2° | 109.0° |
| CAQ | NAK | CAO | 110.2° | 108.4° |
| CAQ | OAM | CAJ | 106.2° | 108.2° |
| NAK | CAO | CAJ | 111.5° | 107.3° |
| NAK | CAO | CAN | 124.8° | 126.3° |
| OAM | CAJ | CAO | 103.0° | 107.1° |
| OAM | CAJ | HAJ | 128.5° | 126.4° |
| CAJ | CAO | CAN | 123.7° | 126.4° |
| CAO | CAJ | HAJ | 128.5° | 126.5° |
| CAO | CAN | NAL | 111.4° | 120.0° |
| CAO | CAN | OAA | 124.7° | 119.9° |
| NAL | CAN | OAA | 123.7° | 120.0° |
| CAN | NAL | OAB | 123.9° | 120.0° |
| CAN | NAL | HAL | 118.0° | 120.0° |
| OAB | NAL | HAL | 118.0° | 120.0° |
| NAL | OAB | HAB | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAC | CAS | FAD | FAE | 116.8° | 120.0° |
| FAC | CAS | FAD | CAR | 119.5° | 120.0° |
| FAC | CAS | FAE | CAR | 115.7° | 120.1° |
| FAC | CAS | CAR | CAI | 101.1° | 0.1° |
| FAC | CAS | CAR | CAP | 88.2° | 179.7° |
| FAD | CAS | FAE | CAR | 123.9° | 120.0° |
| FAD | CAS | CAR | CAI | 136.6° | 120.0° |
| FAD | CAS | CAR | CAP | 34.1° | 59.8° |
| FAE | CAS | CAR | CAI | 14.0° | 120.0° |
| FAE | CAS | CAR | CAP | 156.8° | 60.2° |
| CAS | CAR | CAI | CAP | 171.3° | 179.8° |
| CAS | CAR | CAI | CAG | 174.2° | 180.0° |
| CAS | CAR | CAP | CAH | 176.1° | 179.7° |
| CAS | CAR | CAP | CAQ | 10.2° | 0.0° |
| CAS | CAR | CAI | HAI | 5.8° | 0.1° |
| CAR | CAI | CAG | HAI | 180.0° | 179.9° |
| CAR | CAI | CAG | CAF | 1.7° | 0.0° |
| CAI | CAR | CAP | CAH | 5.1° | 0.6° |
| CAI | CAR | CAP | CAQ | 178.8° | 179.7° |
| CAR | CAI | CAG | HAG | 178.2° | 180.0° |
| CAP | CAR | CAI | CAG | 2.8° | 0.3° |
| CAR | CAP | CAH | CAF | 2.8° | 0.6° |
| CAR | CAP | CAH | CAQ | 173.8° | 179.7° |
| CAR | CAP | CAQ | NAK | 139.1° | 180.0° |
| CAR | CAP | CAQ | OAM | 38.0° | 0.3° |
| CAP | CAR | CAI | HAI | 177.2° | 179.8° |
| CAR | CAP | CAH | HAH | 177.2° | 179.8° |
| CAI | CAG | CAF | HAG | 180.0° | 179.9° |
| CAI | CAG | CAF | CAH | 4.3° | 0.1° |
| CAI | CAG | CAF | HAF | 175.7° | 180.0° |
| CAG | CAF | CAH | HAF | 180.0° | 179.9° |
| CAG | CAF | CAH | CAP | 2.0° | 0.4° |
| CAF | CAG | CAI | HAI | 178.2° | 179.9° |
| CAG | CAF | CAH | HAH | 178.0° | 180.0° |
| CAF | CAH | CAP | HAH | 180.0° | 179.6° |
| CAF | CAH | CAP | CAQ | 176.6° | 179.7° |
| CAH | CAF | CAG | HAG | 175.7° | 180.0° |
| CAH | CAP | CAQ | NAK | 47.0° | 0.3° |
| CAH | CAP | CAQ | OAM | 135.9° | 180.0° |
| CAP | CAH | CAF | HAF | 178.0° | 179.7° |
| CAP | CAQ | NAK | OAM | 177.4° | 179.8° |
| CAP | CAQ | NAK | CAO | 178.6° | 180.0° |
| CAP | CAQ | OAM | CAJ | 179.1° | 180.0° |
| CAQ | CAP | CAH | HAH | 3.4° | 0.0° |
| NAK | CAQ | OAM | CAJ | 1.5° | 0.2° |
| CAQ | NAK | CAO | CAJ | 0.4° | 0.1° |
| CAQ | NAK | CAO | CAN | 179.2° | 180.0° |
| OAM | CAQ | NAK | CAO | 1.2° | 0.2° |
| CAQ | OAM | CAJ | CAO | 1.2° | 0.1° |
| CAQ | OAM | CAJ | HAJ | 178.8° | 179.9° |
| NAK | CAO | CAJ | OAM | 0.6° | 0.0° |
| NAK | CAO | CAJ | CAN | 179.5° | 179.9° |
| NAK | CAO | CAN | NAL | 172.1° | 0.1° |
| NAK | CAO | CAN | OAA | 12.8° | 179.9° |
| NAK | CAO | CAJ | HAJ | 179.4° | 179.8° |
| OAM | CAJ | CAO | HAJ | 180.0° | 179.8° |
| OAM | CAJ | CAO | CAN | 179.9° | 179.9° |
| CAJ | CAO | CAN | NAL | 7.4° | 179.8° |
| CAJ | CAO | CAN | OAA | 167.7° | 0.2° |
| CAO | CAN | NAL | OAA | 175.2° | 180.0° |
| CAO | CAN | NAL | OAB | 174.7° | 180.0° |
| CAN | CAO | CAJ | HAJ | 0.1° | 0.1° |
| CAO | CAN | NAL | HAL | 5.3° | 0.0° |
| CAN | NAL | OAB | HAL | 180.0° | 180.0° |
| CAN | NAL | OAB | HAB | 0.2° | 179.9° |
| OAA | CAN | NAL | OAB | 0.4° | 0.0° |
| OAA | CAN | NAL | HAL | 179.6° | 180.0° |
| HAI | CAI | CAG | HAG | 1.8° | 0.1° |
| HAG | CAG | CAF | HAF | 4.3° | 0.1° |
| HAF | CAF | CAH | HAH | 2.0° | 0.1° |
| HAL | NAL | OAB | HAB | 179.8° | 0.1° |
