KTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | CAJ | sing | 1.36Å | 1.36Å | |
| CAK | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAC | sing | 1.48Å | 1.33Å | |
| CAC | CAB | doub | 1.36Å | 1.32Å | Aromatic |
| CAC | CAD | sing | 1.41Å | 1.32Å | Aromatic |
| CAB | NAA | sing | 1.35Å | 1.34Å | Aromatic |
| CAD | NAF | sing | 1.40Å | 1.33Å | |
| CAD | NAE | doub | 1.31Å | 1.33Å | Aromatic |
| NAA | NAE | sing | 1.40Å | 1.25Å | Aromatic |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| OAM | H3 | sing | 0.97Å | 0.95Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| NAA | H7 | sing | 0.97Å | 1.00Å | |
| NAF | H8 | sing | 0.97Å | 1.00Å | |
| NAF | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAJ | CAK | 120.0° | 120.0° |
| OAM | CAJ | CAI | 120.0° | 119.9° |
| CAJ | OAM | H3 | 109.5° | 114.0° |
| CAJ | CAK | CAL | 120.0° | 120.1° |
| CAK | CAJ | CAI | 120.0° | 120.2° |
| CAJ | CAK | H4 | 120.0° | 120.0° |
| CAK | CAL | CAG | 120.0° | 120.0° |
| CAL | CAK | H4 | 120.0° | 120.0° |
| CAK | CAL | H5 | 120.0° | 120.0° |
| CAJ | CAI | CAH | 120.1° | 120.0° |
| CAJ | CAI | H2 | 120.0° | 120.0° |
| CAL | CAG | CAH | 120.0° | 119.8° |
| CAL | CAG | CAC | 120.0° | 120.1° |
| CAG | CAL | H5 | 120.0° | 120.0° |
| CAI | CAH | CAG | 120.0° | 119.9° |
| CAI | CAH | H1 | 120.0° | 120.1° |
| CAH | CAI | H2 | 120.0° | 119.9° |
| CAH | CAG | CAC | 120.0° | 120.1° |
| CAG | CAH | H1 | 120.0° | 120.0° |
| CAG | CAC | CAB | 126.0° | 126.2° |
| CAG | CAC | CAD | 126.0° | 126.2° |
| CAB | CAC | CAD | 108.0° | 107.5° |
| CAC | CAB | NAA | 106.0° | 107.7° |
| CAC | CAB | H6 | 127.0° | 126.2° |
| CAC | CAD | NAF | 129.9° | 126.0° |
| CAC | CAD | NAE | 107.0° | 107.9° |
| CAB | NAA | NAE | 110.1° | 108.3° |
| NAA | CAB | H6 | 127.0° | 126.1° |
| CAB | NAA | H7 | 124.9° | 125.8° |
| NAF | CAD | NAE | 123.1° | 126.1° |
| CAD | NAF | H8 | 109.5° | 120.1° |
| CAD | NAF | H9 | 109.5° | 120.0° |
| CAD | NAE | NAA | 108.9° | 108.5° |
| NAE | NAA | H7 | 124.9° | 125.9° |
| H8 | NAF | H9 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAJ | CAK | CAI | 180.0° | 180.0° |
| OAM | CAJ | CAK | CAL | 180.0° | 180.0° |
| OAM | CAJ | CAI | CAH | 180.0° | 180.0° |
| OAM | CAJ | CAI | H2 | 0.0° | 0.0° |
| OAM | CAJ | CAK | H4 | 0.0° | 0.0° |
| CAJ | CAK | CAL | H4 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAG | 0.0° | 0.3° |
| CAK | CAJ | CAI | CAH | 0.0° | 0.1° |
| CAK | CAJ | CAI | H2 | 180.0° | 180.0° |
| CAK | CAJ | OAM | H3 | 180.0° | 89.9° |
| CAJ | CAK | CAL | H5 | 180.0° | 180.0° |
| CAL | CAK | CAJ | CAI | 0.0° | 0.0° |
| CAK | CAL | CAG | H5 | 180.0° | 179.8° |
| CAK | CAL | CAG | CAH | 0.0° | 0.5° |
| CAK | CAL | CAG | CAC | 180.0° | 180.0° |
| CAJ | CAI | CAH | H2 | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 0.1° | 0.2° |
| CAJ | CAI | CAH | H1 | 179.9° | 180.0° |
| CAI | CAJ | OAM | H3 | 0.0° | 90.1° |
| CAI | CAJ | CAK | H4 | 180.0° | 180.0° |
| CAL | CAG | CAH | CAI | 0.1° | 0.5° |
| CAL | CAG | CAH | CAC | 180.0° | 179.5° |
| CAL | CAG | CAC | CAB | 30.4° | 50.0° |
| CAL | CAG | CAC | CAD | 149.6° | 129.7° |
| CAL | CAG | CAH | H1 | 179.9° | 179.7° |
| CAG | CAL | CAK | H4 | 180.0° | 179.7° |
| CAI | CAH | CAG | H1 | 180.0° | 179.8° |
| CAI | CAH | CAG | CAC | 180.0° | 180.0° |
| CAH | CAG | CAC | CAB | 149.6° | 129.4° |
| CAH | CAG | CAC | CAD | 30.4° | 50.8° |
| CAG | CAH | CAI | H2 | 179.9° | 179.7° |
| CAH | CAG | CAL | H5 | 180.0° | 179.7° |
| CAG | CAC | CAB | CAD | 180.0° | 179.8° |
| CAG | CAC | CAB | NAA | 180.0° | 180.0° |
| CAG | CAC | CAD | NAF | 0.0° | 0.0° |
| CAG | CAC | CAD | NAE | 179.9° | 179.8° |
| CAC | CAG | CAH | H1 | 0.0° | 0.2° |
| CAC | CAG | CAL | H5 | 0.0° | 0.2° |
| CAG | CAC | CAB | H6 | 0.1° | 0.0° |
| CAC | CAB | NAA | H6 | 180.0° | 179.9° |
| CAB | CAC | CAD | NAF | 180.0° | 179.8° |
| CAB | CAC | CAD | NAE | 0.0° | 0.4° |
| CAC | CAB | NAA | NAE | 0.0° | 0.1° |
| CAC | CAB | NAA | H7 | 180.0° | 180.0° |
| CAD | CAC | CAB | NAA | 0.0° | 0.2° |
| CAC | CAD | NAF | NAE | 180.0° | 179.8° |
| CAC | CAD | NAE | NAA | 0.0° | 0.4° |
| CAD | CAC | CAB | H6 | 180.0° | 179.8° |
| CAC | CAD | NAF | H8 | 180.0° | 0.0° |
| CAC | CAD | NAF | H9 | 60.1° | 180.0° |
| CAB | NAA | NAE | CAD | 0.0° | 0.3° |
| CAB | NAA | NAE | H7 | 180.0° | 179.9° |
| NAF | CAD | NAE | NAA | 180.0° | 179.7° |
| CAD | NAF | H8 | H9 | 120.0° | 180.0° |
| CAD | NAE | NAA | H7 | 179.9° | 179.8° |
| NAE | CAD | NAF | H8 | 0.0° | 179.8° |
| NAE | CAD | NAF | H9 | 120.0° | 0.2° |
| NAE | NAA | CAB | H6 | 180.0° | 180.0° |
| H1 | CAH | CAI | H2 | 0.1° | 0.1° |
| H4 | CAK | CAL | H5 | 0.0° | 0.0° |
| H6 | CAB | NAA | H7 | 0.0° | 0.1° |
