KIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAP | sing | 1.36Å | 1.36Å | |
| OAD | CAT | sing | 1.36Å | 1.38Å | |
| CAP | CAT | doub | 1.39Å | 1.41Å | Aromatic |
| CAP | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAS | sing | 1.39Å | 1.42Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAO | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAQ | doub | 1.40Å | 1.38Å | Aromatic |
| CAS | OAM | sing | 1.36Å | 1.39Å | |
| CAS | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| OAM | CAO | sing | 1.36Å | 1.40Å | |
| CAO | CAK | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAQ | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAN | sing | 1.48Å | 1.37Å | |
| CAK | CAR | sing | 1.38Å | 1.41Å | Aromatic |
| CAR | NAU | sing | 1.48Å | 1.35Å | |
| OAA | CAN | doub | 1.22Å | 1.25Å | |
| CAN | OAB | sing | 1.35Å | 1.24Å | |
| NAU | OAF | sing | 1.22Å | 1.60Å | |
| NAU | OAE | doub | 1.22Å | 1.47Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAJ | H3 | sing | 1.08Å | 1.08Å | |
| OAB | H4 | sing | 0.97Å | 0.95Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAP | CAT | 119.5° | 120.0° |
| OAC | CAP | CAJ | 119.4° | 119.9° |
| CAP | OAC | H2 | 109.5° | 114.1° |
| OAD | CAT | CAP | 119.9° | 120.0° |
| OAD | CAT | CAS | 120.4° | 120.0° |
| CAT | OAD | H1 | 109.5° | 114.0° |
| CAT | CAP | CAJ | 121.0° | 120.1° |
| CAP | CAT | CAS | 119.7° | 120.1° |
| CAP | CAJ | CAQ | 118.7° | 119.9° |
| CAP | CAJ | H3 | 120.7° | 120.1° |
| CAT | CAS | OAM | 120.7° | 120.0° |
| CAT | CAS | CAL | 118.1° | 120.1° |
| CAG | CAH | CAO | 120.1° | 119.9° |
| CAH | CAG | CAI | 122.0° | 120.0° |
| CAG | CAH | H7 | 120.0° | 120.0° |
| CAH | CAG | H8 | 119.0° | 120.0° |
| CAH | CAO | OAM | 118.4° | 120.0° |
| CAH | CAO | CAK | 117.5° | 119.9° |
| CAO | CAH | H7 | 119.9° | 120.1° |
| CAG | CAI | CAR | 119.6° | 120.1° |
| CAI | CAG | H8 | 119.0° | 120.0° |
| CAG | CAI | H9 | 120.2° | 119.9° |
| CAJ | CAQ | CAL | 121.5° | 119.9° |
| CAJ | CAQ | CAN | 119.7° | 120.1° |
| CAQ | CAJ | H3 | 120.7° | 120.0° |
| OAM | CAS | CAL | 121.0° | 119.9° |
| CAS | OAM | CAO | 130.2° | 118.0° |
| CAS | CAL | CAQ | 120.9° | 119.9° |
| CAS | CAL | H5 | 119.6° | 120.1° |
| OAM | CAO | CAK | 123.9° | 120.1° |
| CAO | CAK | CAR | 122.5° | 120.0° |
| CAO | CAK | H6 | 118.8° | 120.0° |
| CAI | CAR | CAK | 118.2° | 120.1° |
| CAI | CAR | NAU | 117.5° | 119.9° |
| CAR | CAI | H9 | 120.2° | 120.0° |
| CAL | CAQ | CAN | 118.9° | 120.0° |
| CAQ | CAL | H5 | 119.5° | 120.1° |
| CAQ | CAN | OAA | 120.8° | 120.0° |
| CAQ | CAN | OAB | 119.4° | 120.0° |
| CAK | CAR | NAU | 124.2° | 120.0° |
| CAR | CAK | H6 | 118.8° | 120.0° |
| CAR | NAU | OAF | 121.4° | 120.0° |
| CAR | NAU | OAE | 121.4° | 120.0° |
| OAA | CAN | OAB | 119.8° | 120.0° |
| CAN | OAB | H4 | 109.5° | 117.0° |
| OAF | NAU | OAE | 116.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAP | CAT | OAD | 0.8° | 0.1° |
| OAC | CAP | CAT | CAJ | 179.5° | 179.9° |
| OAC | CAP | CAT | CAS | 178.6° | 179.7° |
| OAC | CAP | CAJ | CAQ | 179.8° | 179.9° |
| OAC | CAP | CAJ | H3 | 0.2° | 0.0° |
| OAD | CAT | CAP | CAS | 179.4° | 179.8° |
| OAD | CAT | CAP | CAJ | 178.7° | 180.0° |
| OAD | CAT | CAS | OAM | 2.3° | 0.0° |
| OAD | CAT | CAS | CAL | 178.0° | 179.7° |
| CAT | CAP | CAJ | CAQ | 0.7° | 0.0° |
| CAP | CAT | CAS | OAM | 178.3° | 179.8° |
| CAP | CAT | CAS | CAL | 2.6° | 0.5° |
| CAP | CAT | OAD | H1 | 180.0° | 89.7° |
| CAT | CAP | OAC | H2 | 180.0° | 89.9° |
| CAT | CAP | CAJ | H3 | 179.2° | 180.0° |
| CAJ | CAP | CAT | CAS | 1.9° | 0.2° |
| CAP | CAJ | CAQ | H3 | 180.0° | 179.9° |
| CAP | CAJ | CAQ | CAL | 0.3° | 0.1° |
| CAP | CAJ | CAQ | CAN | 179.2° | 180.0° |
| CAJ | CAP | OAC | H2 | 0.5° | 90.0° |
| CAT | CAS | OAM | CAL | 175.6° | 179.7° |
| CAT | CAS | OAM | CAO | 96.5° | 179.7° |
| CAT | CAS | CAL | CAQ | 2.2° | 0.5° |
| CAS | CAT | OAD | H1 | 0.6° | 90.0° |
| CAT | CAS | CAL | H5 | 177.8° | 179.7° |
| CAG | CAH | CAO | H7 | 180.0° | 180.0° |
| CAH | CAG | CAI | H8 | 180.0° | 180.0° |
| CAG | CAH | CAO | OAM | 177.8° | 179.9° |
| CAG | CAH | CAO | CAK | 2.5° | 0.2° |
| CAH | CAG | CAI | CAR | 0.0° | 0.3° |
| CAH | CAG | CAI | H9 | 180.0° | 180.0° |
| CAO | CAH | CAG | CAI | 1.4° | 0.0° |
| CAH | CAO | OAM | CAS | 83.7° | 90.3° |
| CAH | CAO | OAM | CAK | 175.0° | 179.7° |
| CAH | CAO | CAK | CAR | 2.4° | 0.2° |
| CAH | CAO | CAK | H6 | 177.6° | 179.7° |
| CAO | CAH | CAG | H8 | 178.6° | 180.0° |
| CAG | CAI | CAR | H9 | 180.0° | 179.7° |
| CAG | CAI | CAR | CAK | 0.2° | 0.3° |
| CAG | CAI | CAR | NAU | 178.1° | 179.7° |
| CAI | CAG | CAH | H7 | 178.6° | 180.0° |
| CAJ | CAQ | CAL | CAS | 1.1° | 0.3° |
| CAJ | CAQ | CAL | CAN | 179.6° | 179.9° |
| CAJ | CAQ | CAN | OAA | 40.9° | 179.9° |
| CAJ | CAQ | CAN | OAB | 139.5° | 0.0° |
| CAJ | CAQ | CAL | H5 | 178.9° | 179.9° |
| CAS | OAM | CAO | CAK | 101.3° | 90.0° |
| OAM | CAS | CAL | CAQ | 177.9° | 179.7° |
| OAM | CAS | CAL | H5 | 2.1° | 0.0° |
| CAL | CAS | OAM | CAO | 87.9° | 0.6° |
| CAS | CAL | CAQ | H5 | 180.0° | 179.7° |
| CAS | CAL | CAQ | CAN | 178.4° | 179.7° |
| OAM | CAO | CAK | CAR | 177.4° | 179.9° |
| OAM | CAO | CAK | H6 | 2.6° | 0.0° |
| OAM | CAO | CAH | H7 | 2.2° | 0.1° |
| CAO | CAK | CAR | CAI | 1.1° | 0.0° |
| CAO | CAK | CAR | H6 | 180.0° | 180.0° |
| CAO | CAK | CAR | NAU | 176.7° | 180.0° |
| CAK | CAO | CAH | H7 | 177.5° | 179.8° |
| CAI | CAR | CAK | NAU | 177.8° | 180.0° |
| CAI | CAR | NAU | OAF | 6.6° | 180.0° |
| CAI | CAR | NAU | OAE | 167.0° | 0.0° |
| CAI | CAR | CAK | H6 | 178.9° | 180.0° |
| CAR | CAI | CAG | H8 | 180.0° | 179.8° |
| CAL | CAQ | CAN | OAA | 138.6° | 0.0° |
| CAL | CAQ | CAN | OAB | 40.9° | 180.0° |
| CAL | CAQ | CAJ | H3 | 179.7° | 180.0° |
| CAQ | CAN | OAA | OAB | 179.5° | 179.9° |
| CAN | CAQ | CAJ | H3 | 0.8° | 0.0° |
| CAQ | CAN | OAB | H4 | 179.5° | 180.0° |
| CAN | CAQ | CAL | H5 | 1.6° | 0.0° |
| CAK | CAR | NAU | OAF | 175.6° | 0.0° |
| CAK | CAR | NAU | OAE | 10.8° | 180.0° |
| CAK | CAR | CAI | H9 | 179.9° | 180.0° |
| CAR | NAU | OAF | OAE | 173.9° | 180.0° |
| NAU | CAR | CAK | H6 | 3.3° | 0.0° |
| NAU | CAR | CAI | H9 | 2.0° | 0.0° |
| OAA | CAN | OAB | H4 | 0.0° | 0.1° |
| H7 | CAH | CAG | H8 | 1.4° | 0.0° |
| H8 | CAG | CAI | H9 | 0.0° | 0.0° |
