ZYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | SAI | sing | 1.81Å | 1.77Å | |
| SAI | CAL | sing | 1.76Å | 1.74Å | |
| CAL | NAG | sing | 1.36Å | 1.33Å | Aromatic |
| CAL | NAH | doub | 1.31Å | 1.32Å | Aromatic |
| NAG | CAN | sing | 1.38Å | 1.33Å | Aromatic |
| NAH | CAM | sing | 1.34Å | 1.32Å | Aromatic |
| CAM | OAB | sing | 1.36Å | 1.22Å | |
| CAM | CAN | doub | 1.35Å | 1.39Å | Aromatic |
| CAN | CAC | sing | 1.51Å | 1.39Å | |
| CAC | CAK | sing | 1.51Å | 1.40Å | |
| CAK | CAF | doub | 1.33Å | 1.33Å | Aromatic |
| CAK | SAJ | sing | 1.76Å | 1.67Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.35Å | Aromatic |
| CAD | CAE | doub | 1.33Å | 1.34Å | Aromatic |
| CAE | SAJ | sing | 1.76Å | 1.69Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| NAG | HAG | sing | 0.97Å | 1.00Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | SAI | CAL | 108.7° | 100.0° |
| SAI | CAA | HAA1 | 109.5° | 109.5° |
| SAI | CAA | HAA2 | 109.5° | 109.5° |
| SAI | CAA | HAA3 | 109.5° | 109.5° |
| SAI | CAL | NAG | 125.3° | 125.7° |
| SAI | CAL | NAH | 123.5° | 125.8° |
| NAG | CAL | NAH | 111.2° | 108.6° |
| CAL | NAG | CAN | 107.8° | 106.9° |
| CAL | NAG | HAG | 126.1° | 126.6° |
| CAL | NAH | CAM | 105.6° | 109.4° |
| NAG | CAN | CAM | 105.4° | 106.8° |
| NAG | CAN | CAC | 130.3° | 126.6° |
| CAN | NAG | HAG | 126.1° | 126.5° |
| NAH | CAM | OAB | 122.8° | 125.9° |
| NAH | CAM | CAN | 110.0° | 108.3° |
| OAB | CAM | CAN | 127.2° | 125.8° |
| CAM | OAB | HAB | 109.5° | 114.0° |
| CAM | CAN | CAC | 124.3° | 126.6° |
| CAN | CAC | CAK | 127.1° | 109.5° |
| CAN | CAC | HAC1 | 104.0° | 109.4° |
| CAN | CAC | HAC2 | 99.8° | 109.5° |
| CAC | CAK | CAF | 128.3° | 125.2° |
| CAC | CAK | SAJ | 124.2° | 125.2° |
| CAK | CAC | HAC1 | 104.0° | 109.5° |
| CAK | CAC | HAC2 | 99.8° | 109.5° |
| CAF | CAK | SAJ | 107.5° | 109.5° |
| CAK | CAF | CAD | 114.7° | 114.9° |
| CAK | CAF | HAF | 122.7° | 122.5° |
| CAK | SAJ | CAE | 95.7° | 91.0° |
| CAF | CAD | CAE | 115.9° | 114.9° |
| CAD | CAF | HAF | 122.7° | 122.6° |
| CAF | CAD | HAD | 122.0° | 122.5° |
| CAD | CAE | SAJ | 106.1° | 109.6° |
| CAE | CAD | HAD | 122.1° | 122.6° |
| CAD | CAE | HAE | 126.9° | 125.2° |
| SAJ | CAE | HAE | 127.0° | 125.2° |
| HAA1 | CAA | HAA2 | 109.4° | 109.4° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| HAC1 | CAC | HAC2 | 124.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | SAI | CAL | NAG | 122.8° | 180.0° |
| CAA | SAI | CAL | NAH | 58.2° | 0.3° |
| SAI | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| SAI | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| SAI | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| SAI | CAL | NAG | NAH | 179.1° | 179.7° |
| SAI | CAL | NAG | CAN | 180.0° | 180.0° |
| SAI | CAL | NAH | CAM | 179.8° | 180.0° |
| CAL | SAI | CAA | HAA1 | 104.8° | 180.0° |
| CAL | SAI | CAA | HAA2 | 15.2° | 60.0° |
| CAL | SAI | CAA | HAA3 | 135.2° | 60.0° |
| SAI | CAL | NAG | HAG | 0.0° | 0.0° |
| CAL | NAG | CAN | HAG | 180.0° | 180.0° |
| NAG | CAL | NAH | CAM | 0.6° | 0.2° |
| CAL | NAG | CAN | CAM | 0.8° | 0.2° |
| CAL | NAG | CAN | CAC | 178.5° | 180.0° |
| NAH | CAL | NAG | CAN | 0.9° | 0.3° |
| CAL | NAH | CAM | OAB | 179.8° | 180.0° |
| CAL | NAH | CAM | CAN | 0.1° | 0.1° |
| NAH | CAL | NAG | HAG | 179.1° | 179.7° |
| NAG | CAN | CAM | NAH | 0.4° | 0.1° |
| NAG | CAN | CAM | OAB | 179.7° | 179.8° |
| NAG | CAN | CAM | CAC | 179.3° | 179.8° |
| NAG | CAN | CAC | CAK | 179.9° | 100.0° |
| NAG | CAN | CAC | HAC1 | 59.9° | 140.0° |
| NAG | CAN | CAC | HAC2 | 69.7° | 20.0° |
| NAH | CAM | OAB | CAN | 179.9° | 179.9° |
| NAH | CAM | CAN | CAC | 178.9° | 179.9° |
| NAH | CAM | OAB | HAB | 48.7° | 90.0° |
| OAB | CAM | CAN | CAC | 1.0° | 0.0° |
| CAM | CAN | CAC | CAK | 0.8° | 79.8° |
| CAM | CAN | NAG | HAG | 179.2° | 179.8° |
| CAN | CAM | OAB | HAB | 131.5° | 90.1° |
| CAM | CAN | CAC | HAC1 | 119.2° | 40.2° |
| CAM | CAN | CAC | HAC2 | 111.2° | 160.2° |
| CAN | CAC | CAK | HAC1 | 120.0° | 120.0° |
| CAN | CAC | CAK | HAC2 | 110.4° | 120.0° |
| CAN | CAC | CAK | CAF | 0.1° | 90.0° |
| CAN | CAC | CAK | SAJ | 179.9° | 90.3° |
| CAC | CAN | NAG | HAG | 1.5° | 0.0° |
| CAN | CAC | HAC1 | HAC2 | 112.7° | 120.0° |
| CAC | CAK | CAF | SAJ | 179.9° | 179.7° |
| CAC | CAK | CAF | CAD | 180.0° | 180.0° |
| CAC | CAK | SAJ | CAE | 180.0° | 179.9° |
| CAK | CAC | HAC1 | HAC2 | 112.7° | 120.0° |
| CAC | CAK | CAF | HAF | 0.0° | 0.1° |
| CAK | CAF | CAD | HAF | 180.0° | 179.9° |
| CAK | CAF | CAD | CAE | 0.1° | 0.0° |
| CAF | CAK | SAJ | CAE | 0.1° | 0.3° |
| CAF | CAK | CAC | HAC1 | 119.9° | 30.0° |
| CAF | CAK | CAC | HAC2 | 110.5° | 150.0° |
| CAK | CAF | CAD | HAD | 180.0° | 180.0° |
| SAJ | CAK | CAF | CAD | 0.1° | 0.3° |
| CAK | SAJ | CAE | CAD | 0.1° | 0.3° |
| SAJ | CAK | CAC | HAC1 | 59.9° | 149.7° |
| SAJ | CAK | CAC | HAC2 | 69.7° | 29.7° |
| SAJ | CAK | CAF | HAF | 179.9° | 179.8° |
| CAK | SAJ | CAE | HAE | 180.0° | 179.9° |
| CAF | CAD | CAE | HAD | 180.0° | 180.0° |
| CAF | CAD | CAE | SAJ | 0.0° | 0.2° |
| CAF | CAD | CAE | HAE | 180.0° | 180.0° |
| CAD | CAE | SAJ | HAE | 180.0° | 179.8° |
| CAE | CAD | CAF | HAF | 180.0° | 179.9° |
| SAJ | CAE | CAD | HAD | 180.0° | 179.8° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAF | CAF | CAD | HAD | 0.0° | 0.0° |
| HAD | CAD | CAE | HAE | 0.0° | 0.0° |
