KTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAT | CAQ | sing | 1.36Å | 1.36Å | |
| CAR | CAQ | doub | 1.39Å | 1.38Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.42Å | Aromatic |
| CAQ | CAP | sing | 1.39Å | 1.34Å | Aromatic |
| CAS | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.35Å | Aromatic |
| CAN | CAJ | sing | 1.48Å | 1.38Å | |
| CAJ | CAB | doub | 1.39Å | 1.35Å | Aromatic |
| CAJ | CAK | sing | 1.41Å | 1.43Å | Aromatic |
| OAU | CAD | sing | 1.36Å | 1.42Å | |
| CAE | CAD | doub | 1.38Å | 1.35Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.37Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.41Å | Aromatic |
| CAC | CAB | sing | 1.48Å | 1.40Å | |
| CAC | CAH | doub | 1.40Å | 1.46Å | Aromatic |
| CAB | NAA | sing | 1.36Å | 1.40Å | Aromatic |
| NAM | CAK | sing | 1.40Å | 1.38Å | |
| CAK | NAL | doub | 1.31Å | 1.35Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | OAI | sing | 1.36Å | 1.35Å | |
| NAA | NAL | sing | 1.40Å | 1.36Å | Aromatic |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| CAP | H2 | sing | 1.08Å | 1.08Å | |
| OAT | H3 | sing | 0.97Å | 0.95Å | |
| CAR | H4 | sing | 1.08Å | 1.08Å | |
| CAS | H5 | sing | 1.08Å | 1.08Å | |
| NAM | H6 | sing | 0.97Å | 1.00Å | |
| NAM | H7 | sing | 0.97Å | 1.00Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| OAI | H11 | sing | 0.97Å | 0.95Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| OAU | H13 | sing | 0.97Å | 0.95Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAT | CAQ | CAR | 117.5° | 120.0° |
| OAT | CAQ | CAP | 121.1° | 119.9° |
| CAQ | OAT | H3 | 109.5° | 114.0° |
| CAQ | CAR | CAS | 116.4° | 120.1° |
| CAR | CAQ | CAP | 120.4° | 120.1° |
| CAQ | CAR | H4 | 121.8° | 119.9° |
| CAR | CAS | CAN | 123.6° | 119.9° |
| CAS | CAR | H4 | 121.8° | 120.0° |
| CAR | CAS | H5 | 118.2° | 120.1° |
| CAQ | CAP | CAO | 120.8° | 120.1° |
| CAQ | CAP | H2 | 119.6° | 120.0° |
| CAS | CAN | CAO | 115.4° | 119.9° |
| CAS | CAN | CAJ | 120.3° | 120.1° |
| CAN | CAS | H5 | 118.2° | 120.0° |
| CAP | CAO | CAN | 122.8° | 119.8° |
| CAP | CAO | H1 | 118.6° | 120.1° |
| CAO | CAP | H2 | 119.6° | 119.9° |
| CAO | CAN | CAJ | 123.8° | 120.0° |
| CAN | CAO | H1 | 118.6° | 120.1° |
| CAN | CAJ | CAB | 132.1° | 126.4° |
| CAN | CAJ | CAK | 123.9° | 126.4° |
| CAB | CAJ | CAK | 103.6° | 107.2° |
| CAJ | CAB | CAC | 135.0° | 126.5° |
| CAJ | CAB | NAA | 108.3° | 107.1° |
| CAJ | CAK | NAM | 129.1° | 125.8° |
| CAJ | CAK | NAL | 112.9° | 108.4° |
| OAU | CAD | CAE | 113.4° | 120.1° |
| OAU | CAD | CAC | 121.9° | 120.1° |
| CAD | OAU | H13 | 109.5° | 113.9° |
| CAD | CAE | CAF | 120.3° | 120.0° |
| CAE | CAD | CAC | 123.4° | 119.8° |
| CAD | CAE | H12 | 119.8° | 120.0° |
| CAE | CAF | CAG | 119.0° | 120.2° |
| CAE | CAF | OAI | 118.8° | 119.9° |
| CAF | CAE | H12 | 119.9° | 120.0° |
| CAD | CAC | CAB | 121.8° | 120.1° |
| CAD | CAC | CAH | 114.2° | 119.7° |
| CAB | CAC | CAH | 122.7° | 120.2° |
| CAC | CAB | NAA | 116.8° | 126.5° |
| CAC | CAH | CAG | 120.6° | 120.0° |
| CAC | CAH | H9 | 119.7° | 120.0° |
| CAB | NAA | NAL | 111.5° | 108.2° |
| CAB | NAA | H8 | 124.2° | 125.9° |
| NAM | CAK | NAL | 117.8° | 125.8° |
| CAK | NAM | H6 | 109.5° | 120.0° |
| CAK | NAM | H7 | 109.4° | 120.0° |
| CAK | NAL | NAA | 103.7° | 109.1° |
| CAH | CAG | CAF | 120.5° | 120.2° |
| CAG | CAH | H9 | 119.7° | 120.0° |
| CAH | CAG | H10 | 119.7° | 119.9° |
| CAG | CAF | OAI | 122.1° | 119.9° |
| CAF | CAG | H10 | 119.7° | 119.9° |
| CAF | OAI | H11 | 109.5° | 114.0° |
| NAL | NAA | H8 | 124.3° | 125.9° |
| H6 | NAM | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAT | CAQ | CAR | CAP | 169.1° | 180.0° |
| OAT | CAQ | CAR | CAS | 172.2° | 180.0° |
| OAT | CAQ | CAP | CAO | 176.8° | 179.9° |
| OAT | CAQ | CAP | H2 | 3.1° | 0.0° |
| OAT | CAQ | CAR | H4 | 7.7° | 0.1° |
| CAQ | CAR | CAS | H4 | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAN | 3.3° | 0.2° |
| CAR | CAQ | CAP | CAO | 8.2° | 0.0° |
| CAR | CAQ | CAP | H2 | 171.8° | 180.0° |
| CAR | CAQ | OAT | H3 | 180.0° | 90.0° |
| CAQ | CAR | CAS | H5 | 176.7° | 180.0° |
| CAS | CAR | CAQ | CAP | 3.2° | 0.0° |
| CAR | CAS | CAN | H5 | 180.0° | 179.7° |
| CAR | CAS | CAN | CAO | 4.6° | 0.5° |
| CAR | CAS | CAN | CAJ | 176.9° | 180.0° |
| CAQ | CAP | CAO | H2 | 180.0° | 179.9° |
| CAQ | CAP | CAO | CAN | 7.0° | 0.3° |
| CAQ | CAP | CAO | H1 | 173.0° | 180.0° |
| CAP | CAQ | OAT | H3 | 11.0° | 90.1° |
| CAP | CAQ | CAR | H4 | 176.8° | 180.0° |
| CAS | CAN | CAO | CAP | 0.6° | 0.5° |
| CAS | CAN | CAO | CAJ | 172.0° | 179.5° |
| CAS | CAN | CAJ | CAB | 115.2° | 113.6° |
| CAS | CAN | CAJ | CAK | 57.1° | 66.1° |
| CAS | CAN | CAO | H1 | 179.4° | 179.8° |
| CAN | CAS | CAR | H4 | 176.7° | 179.7° |
| CAP | CAO | CAN | H1 | 180.0° | 179.7° |
| CAP | CAO | CAN | CAJ | 171.5° | 179.9° |
| CAO | CAN | CAJ | CAB | 73.1° | 66.9° |
| CAO | CAN | CAJ | CAK | 114.6° | 113.4° |
| CAN | CAO | CAP | H2 | 173.0° | 179.8° |
| CAO | CAN | CAS | H5 | 175.5° | 179.8° |
| CAN | CAJ | CAB | CAK | 173.4° | 179.7° |
| CAN | CAJ | CAB | CAC | 8.3° | 0.1° |
| CAN | CAJ | CAB | NAA | 173.0° | 179.9° |
| CAN | CAJ | CAK | NAM | 11.2° | 0.0° |
| CAN | CAJ | CAK | NAL | 173.1° | 180.0° |
| CAJ | CAN | CAO | H1 | 8.5° | 0.3° |
| CAJ | CAN | CAS | H5 | 3.1° | 0.3° |
| CAJ | CAB | CAC | CAD | 154.8° | 66.5° |
| CAJ | CAB | CAC | NAA | 178.6° | 179.8° |
| CAJ | CAB | CAC | CAH | 38.8° | 113.9° |
| CAB | CAJ | CAK | NAM | 174.7° | 179.7° |
| CAB | CAJ | CAK | NAL | 1.0° | 0.3° |
| CAJ | CAB | NAA | NAL | 0.3° | 0.4° |
| CAJ | CAB | NAA | H8 | 179.7° | 179.8° |
| CAK | CAJ | CAB | CAC | 178.3° | 179.8° |
| CAK | CAJ | CAB | NAA | 0.4° | 0.4° |
| CAJ | CAK | NAM | NAL | 175.5° | 180.0° |
| CAJ | CAK | NAL | NAA | 1.2° | 0.0° |
| CAJ | CAK | NAM | H6 | 175.5° | 0.0° |
| CAJ | CAK | NAM | H7 | 64.5° | 180.0° |
| OAU | CAD | CAE | CAC | 167.3° | 179.4° |
| OAU | CAD | CAE | CAF | 175.3° | 180.0° |
| OAU | CAD | CAC | CAB | 15.0° | 0.3° |
| OAU | CAD | CAC | CAH | 177.6° | 180.0° |
| OAU | CAD | CAE | H12 | 4.7° | 0.5° |
| CAD | CAE | CAF | H12 | 180.0° | 179.5° |
| CAE | CAD | CAC | CAB | 178.7° | 179.7° |
| CAE | CAD | CAC | CAH | 11.4° | 0.6° |
| CAD | CAE | CAF | CAG | 14.6° | 0.2° |
| CAD | CAE | CAF | OAI | 169.6° | 179.8° |
| CAE | CAD | OAU | H13 | 180.0° | 86.4° |
| CAF | CAE | CAD | CAC | 17.5° | 0.5° |
| CAE | CAF | CAG | CAH | 6.8° | 0.1° |
| CAE | CAF | CAG | OAI | 175.7° | 179.9° |
| CAE | CAF | CAG | H10 | 173.2° | 179.9° |
| CAE | CAF | OAI | H11 | 180.0° | 90.0° |
| CAD | CAC | CAB | CAH | 166.3° | 179.7° |
| CAD | CAC | CAB | NAA | 26.5° | 113.8° |
| CAD | CAC | CAH | CAG | 3.3° | 0.3° |
| CAD | CAC | CAH | H9 | 176.7° | 179.7° |
| CAC | CAD | CAE | H12 | 162.6° | 180.0° |
| CAC | CAD | OAU | H13 | 12.5° | 94.2° |
| CAB | CAC | CAH | CAG | 170.6° | 180.0° |
| CAC | CAB | NAA | NAL | 179.3° | 179.8° |
| CAB | CAC | CAH | H9 | 9.4° | 0.1° |
| CAC | CAB | NAA | H8 | 0.7° | 0.0° |
| CAH | CAC | CAB | NAA | 139.8° | 65.9° |
| CAC | CAH | CAG | H9 | 180.0° | 180.0° |
| CAC | CAH | CAG | CAF | 1.5° | 0.0° |
| CAC | CAH | CAG | H10 | 178.5° | 180.0° |
| CAB | NAA | NAL | CAK | 0.9° | 0.3° |
| CAB | NAA | NAL | H8 | 180.0° | 179.8° |
| NAM | CAK | NAL | NAA | 175.1° | 180.0° |
| CAK | NAM | H6 | H7 | 120.0° | 179.9° |
| NAL | CAK | NAM | H6 | 0.0° | 180.0° |
| NAL | CAK | NAM | H7 | 120.0° | 0.1° |
| CAK | NAL | NAA | H8 | 179.1° | 180.0° |
| CAH | CAG | CAF | H10 | 180.0° | 180.0° |
| CAH | CAG | CAF | OAI | 177.4° | 180.0° |
| CAF | CAG | CAH | H9 | 178.5° | 179.9° |
| CAG | CAF | OAI | H11 | 4.2° | 90.0° |
| CAG | CAF | CAE | H12 | 165.5° | 179.7° |
| OAI | CAF | CAG | H10 | 2.6° | 0.0° |
| OAI | CAF | CAE | H12 | 10.4° | 0.2° |
| H1 | CAO | CAP | H2 | 7.0° | 0.1° |
| H4 | CAR | CAS | H5 | 3.3° | 0.0° |
| H9 | CAH | CAG | H10 | 1.5° | 0.0° |
