CTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAQ | SAP | doub | 1.42Å | 1.56Å | |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | NAF | sing | 1.32Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| NAF | CAD | doub | 1.32Å | 1.35Å | Aromatic |
| OAJ | CAI | doub | 1.21Å | 1.26Å | |
| CAE | CAI | sing | 1.48Å | 1.40Å | |
| CAE | CAC | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | OAK | sing | 1.35Å | 1.27Å | |
| CAD | CAC | sing | 1.39Å | 1.41Å | Aromatic |
| CAD | NAL | sing | 1.39Å | 1.35Å | |
| CAN | NAO | sing | 1.47Å | 1.47Å | |
| CAN | CAM | sing | 1.53Å | 1.51Å | |
| SAP | CAA | sing | 1.81Å | 1.77Å | |
| SAP | OAB | doub | 1.42Å | 1.52Å | |
| SAP | NAO | sing | 1.66Å | 1.62Å | |
| NAL | CAM | sing | 1.47Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| NAL | H11 | sing | 0.97Å | 1.00Å | |
| NAO | H12 | sing | 0.97Å | 1.00Å | |
| OAK | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAQ | SAP | CAA | 107.7° | 110.5° |
| OAQ | SAP | OAB | 109.4° | 121.0° |
| OAQ | SAP | NAO | 112.9° | 104.3° |
| CAG | CAH | NAF | 121.6° | 121.0° |
| CAH | CAG | CAE | 119.2° | 119.2° |
| CAH | CAG | H5 | 120.4° | 120.4° |
| CAG | CAH | H6 | 119.2° | 119.5° |
| CAH | NAF | CAD | 119.2° | 122.0° |
| NAF | CAH | H6 | 119.2° | 119.5° |
| CAG | CAE | CAI | 120.8° | 120.9° |
| CAG | CAE | CAC | 118.5° | 118.2° |
| CAE | CAG | H5 | 120.4° | 120.4° |
| NAF | CAD | CAC | 120.4° | 120.7° |
| NAF | CAD | NAL | 115.8° | 119.6° |
| OAJ | CAI | CAE | 120.0° | 120.0° |
| OAJ | CAI | OAK | 119.2° | 120.0° |
| CAI | CAE | CAC | 120.2° | 120.9° |
| CAE | CAI | OAK | 119.7° | 120.0° |
| CAE | CAC | CAD | 120.8° | 118.9° |
| CAE | CAC | H4 | 119.6° | 120.5° |
| CAI | OAK | H13 | 109.5° | 117.0° |
| CAC | CAD | NAL | 123.7° | 119.7° |
| CAD | CAC | H4 | 119.6° | 120.5° |
| CAD | NAL | CAM | 128.9° | 120.0° |
| CAD | NAL | H11 | 104.4° | 120.0° |
| NAO | CAN | CAM | 106.9° | 109.5° |
| CAN | NAO | SAP | 110.6° | 120.0° |
| NAO | CAN | H9 | 110.1° | 109.5° |
| NAO | CAN | H10 | 110.1° | 109.5° |
| CAN | NAO | H12 | 109.2° | 120.0° |
| CAN | CAM | NAL | 109.6° | 109.5° |
| CAN | CAM | H7 | 109.4° | 109.5° |
| CAN | CAM | H8 | 109.4° | 109.5° |
| CAM | CAN | H9 | 110.1° | 109.5° |
| CAM | CAN | H10 | 110.1° | 109.5° |
| CAA | SAP | OAB | 112.8° | 110.5° |
| CAA | SAP | NAO | 105.3° | 104.5° |
| SAP | CAA | H1 | 109.5° | 109.5° |
| SAP | CAA | H2 | 109.5° | 109.5° |
| SAP | CAA | H3 | 109.5° | 109.4° |
| OAB | SAP | NAO | 108.7° | 104.3° |
| SAP | NAO | H12 | 109.2° | 120.0° |
| NAL | CAM | H7 | 109.4° | 109.5° |
| NAL | CAM | H8 | 109.4° | 109.5° |
| CAM | NAL | H11 | 104.4° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAQ | SAP | NAO | CAN | 49.7° | 178.9° |
| OAQ | SAP | CAA | OAB | 120.8° | 136.7° |
| OAQ | SAP | CAA | NAO | 120.8° | 111.7° |
| OAQ | SAP | OAB | NAO | 123.7° | 116.8° |
| OAQ | SAP | CAA | H1 | 180.0° | 68.3° |
| OAQ | SAP | CAA | H2 | 60.0° | 171.6° |
| OAQ | SAP | CAA | H3 | 60.0° | 51.7° |
| OAQ | SAP | NAO | H12 | 169.8° | 1.1° |
| CAG | CAH | NAF | H6 | 180.0° | 179.8° |
| CAH | CAG | CAE | H5 | 180.0° | 180.0° |
| CAG | CAH | NAF | CAD | 1.0° | 0.2° |
| CAH | CAG | CAE | CAI | 178.7° | 180.0° |
| CAH | CAG | CAE | CAC | 6.2° | 0.0° |
| NAF | CAH | CAG | CAE | 4.6° | 0.2° |
| CAH | NAF | CAD | CAC | 1.0° | 0.0° |
| CAH | NAF | CAD | NAL | 179.7° | 180.0° |
| NAF | CAH | CAG | H5 | 175.4° | 179.8° |
| CAG | CAE | CAI | OAJ | 9.3° | 180.0° |
| CAG | CAE | CAI | CAC | 172.4° | 180.0° |
| CAG | CAE | CAI | OAK | 158.1° | 0.1° |
| CAG | CAE | CAC | CAD | 4.3° | 0.3° |
| CAG | CAE | CAC | H4 | 175.6° | 180.0° |
| CAE | CAG | CAH | H6 | 175.4° | 180.0° |
| NAF | CAD | CAC | CAE | 0.7° | 0.3° |
| NAF | CAD | CAC | NAL | 179.3° | 180.0° |
| NAF | CAD | NAL | CAM | 179.4° | 180.0° |
| NAF | CAD | CAC | H4 | 179.3° | 179.9° |
| CAD | NAF | CAH | H6 | 179.0° | 180.0° |
| NAF | CAD | NAL | H11 | 58.1° | 0.0° |
| OAJ | CAI | CAE | OAK | 167.5° | 179.9° |
| OAJ | CAI | CAE | CAC | 163.1° | 0.1° |
| OAJ | CAI | OAK | H13 | 0.0° | 0.1° |
| CAI | CAE | CAC | CAD | 176.9° | 179.7° |
| CAI | CAE | CAC | H4 | 3.1° | 0.1° |
| CAI | CAE | CAG | H5 | 1.3° | 0.0° |
| CAE | CAI | OAK | H13 | 167.5° | 180.0° |
| CAC | CAE | CAI | OAK | 29.5° | 180.0° |
| CAE | CAC | CAD | H4 | 180.0° | 179.7° |
| CAE | CAC | CAD | NAL | 178.6° | 179.8° |
| CAC | CAE | CAG | H5 | 173.8° | 180.0° |
| CAC | CAD | NAL | CAM | 0.1° | 0.0° |
| CAC | CAD | NAL | H11 | 122.6° | 180.0° |
| CAD | NAL | CAM | CAN | 69.4° | 180.0° |
| CAD | NAL | CAM | H11 | 122.5° | 180.0° |
| NAL | CAD | CAC | H4 | 1.5° | 0.1° |
| CAD | NAL | CAM | H7 | 170.6° | 60.0° |
| CAD | NAL | CAM | H8 | 50.6° | 60.0° |
| NAO | CAN | CAM | H9 | 119.6° | 120.0° |
| NAO | CAN | CAM | H10 | 119.6° | 120.0° |
| CAN | NAO | SAP | CAA | 67.6° | 65.0° |
| CAN | NAO | SAP | OAB | 171.2° | 51.1° |
| CAN | NAO | SAP | H12 | 120.2° | 180.0° |
| NAO | CAN | CAM | NAL | 173.7° | NaN° |
| NAO | CAN | CAM | H7 | 53.6° | 60.0° |
| NAO | CAN | CAM | H8 | 66.3° | 60.0° |
| NAO | CAN | H9 | H10 | 121.2° | 120.0° |
| CAM | CAN | NAO | SAP | 161.5° | 165.0° |
| CAN | CAM | NAL | H7 | 120.0° | 120.0° |
| CAN | CAM | NAL | H8 | 120.0° | 120.0° |
| CAN | CAM | H7 | H8 | 119.9° | 120.0° |
| CAM | CAN | H9 | H10 | 121.2° | 120.0° |
| CAN | CAM | NAL | H11 | 168.1° | 0.0° |
| CAM | CAN | NAO | H12 | 41.4° | 15.0° |
| CAA | SAP | OAB | NAO | 116.5° | 111.8° |
| SAP | CAA | H1 | H2 | 120.0° | 120.0° |
| SAP | CAA | H1 | H3 | 120.0° | 120.0° |
| SAP | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | SAP | NAO | H12 | 52.6° | 115.0° |
| OAB | SAP | CAA | H1 | 59.2° | 68.3° |
| OAB | SAP | CAA | H2 | 60.8° | 51.7° |
| OAB | SAP | CAA | H3 | 179.2° | 171.6° |
| OAB | SAP | NAO | H12 | 68.6° | 129.0° |
| NAO | SAP | CAA | H1 | 59.2° | 180.0° |
| NAO | SAP | CAA | H2 | 179.3° | 60.0° |
| NAO | SAP | CAA | H3 | 60.7° | 59.9° |
| SAP | NAO | CAN | H9 | 41.9° | 45.0° |
| SAP | NAO | CAN | H10 | 78.9° | 75.0° |
| NAL | CAM | H7 | H8 | 119.9° | 120.0° |
| NAL | CAM | CAN | H9 | 66.7° | 60.0° |
| NAL | CAM | CAN | H10 | 54.1° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAG | CAH | H6 | 4.6° | 0.1° |
| H7 | CAM | CAN | H9 | 173.2° | 60.0° |
| H7 | CAM | CAN | H10 | 65.9° | 180.0° |
| H7 | CAM | NAL | H11 | 48.1° | 120.0° |
| H8 | CAM | CAN | H9 | 53.3° | 180.0° |
| H8 | CAM | CAN | H10 | 174.1° | 60.0° |
| H8 | CAM | NAL | H11 | 71.9° | 120.0° |
| H9 | CAN | NAO | H12 | 78.2° | 135.0° |
| H10 | CAN | NAO | H12 | 160.9° | 105.0° |
