KTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAS | doub | 1.40Å | 1.38Å | Aromatic |
| CAH | CAE | doub | 1.38Å | 1.37Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| CAM | CAS | sing | 1.40Å | 1.40Å | Aromatic |
| CAS | CAV | sing | 1.48Å | 1.55Å | |
| CAV | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| CAV | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | NAY | sing | 1.38Å | 1.43Å | |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| NAY | CAB | sing | 1.47Å | 1.43Å | |
| NAY | CAA | sing | 1.47Å | 1.45Å | |
| N1 | C2 | doub | 1.33Å | 1.39Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.39Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | NAP | sing | 1.37Å | 1.37Å | Aromatic |
| NAP | CAT | sing | 1.38Å | 1.37Å | Aromatic |
| CAT | CAR | sing | 1.48Å | 1.51Å | |
| CAR | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAD | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å | |
| NAP | HAP | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAL | CAS | 121.2° | 119.9° |
| CAL | CAH | CAE | 120.2° | 120.1° |
| CAH | CAL | HAL | 119.4° | 120.1° |
| CAL | CAH | HAH | 119.9° | 120.0° |
| CAL | CAS | CAM | 117.5° | 119.7° |
| CAL | CAS | CAV | 122.9° | 120.1° |
| CAS | CAL | HAL | 119.4° | 120.0° |
| CAH | CAE | CAI | 121.5° | 120.3° |
| CAE | CAH | HAH | 119.9° | 119.9° |
| CAH | CAE | HAE | 119.3° | 119.8° |
| CAE | CAI | CAM | 117.5° | 120.1° |
| CAI | CAE | HAE | 119.3° | 119.9° |
| CAE | CAI | HAI | 121.3° | 120.0° |
| CAI | CAM | CAS | 122.1° | 119.8° |
| CAM | CAI | HAI | 121.3° | 119.9° |
| CAI | CAM | HAM | 119.0° | 120.1° |
| CAM | CAS | CAV | 119.5° | 120.1° |
| CAS | CAM | HAM | 118.9° | 120.1° |
| CAS | CAV | C5 | 132.1° | 126.8° |
| CAS | CAV | CAT | 119.9° | 126.9° |
| C5 | CAV | CAT | 107.9° | 106.3° |
| CAV | C5 | C6 | 139.6° | 134.6° |
| CAV | C5 | C4 | 104.2° | 106.5° |
| CAV | CAT | NAP | 109.2° | 109.1° |
| CAV | CAT | CAR | 127.5° | 125.5° |
| C6 | C5 | C4 | 116.2° | 118.9° |
| C5 | C6 | NAY | 127.6° | 120.8° |
| C5 | C6 | N1 | 120.1° | 118.5° |
| C5 | C4 | N3 | 122.6° | 118.5° |
| C5 | C4 | NAP | 111.1° | 107.9° |
| NAY | C6 | N1 | 112.2° | 120.7° |
| C6 | NAY | CAB | 121.8° | 111.0° |
| C6 | NAY | CAA | 118.0° | 111.0° |
| C6 | N1 | C2 | 121.0° | 120.9° |
| CAB | NAY | CAA | 119.3° | 111.0° |
| NAY | CAB | HAB1 | 109.5° | 109.5° |
| NAY | CAB | HAB2 | 109.5° | 109.5° |
| NAY | CAB | HAB3 | 109.5° | 109.4° |
| NAY | CAA | HAA1 | 109.5° | 109.5° |
| NAY | CAA | HAA2 | 109.5° | 109.5° |
| NAY | CAA | HAA3 | 109.5° | 109.4° |
| N1 | C2 | NAC | 120.4° | 118.7° |
| N1 | C2 | N3 | 118.9° | 122.5° |
| NAC | C2 | N3 | 120.7° | 118.7° |
| C2 | NAC | HAC1 | 109.5° | 120.1° |
| C2 | NAC | HAC2 | 109.5° | 120.0° |
| C2 | N3 | C4 | 121.2° | 120.7° |
| N3 | C4 | NAP | 126.2° | 133.6° |
| C4 | NAP | CAT | 107.5° | 110.3° |
| C4 | NAP | HAP | 126.2° | 124.8° |
| NAP | CAT | CAR | 123.1° | 125.4° |
| CAT | NAP | HAP | 126.2° | 124.9° |
| CAT | CAR | CAJ | 128.2° | 120.1° |
| CAT | CAR | CAK | 113.7° | 120.2° |
| CAJ | CAR | CAK | 118.0° | 119.7° |
| CAR | CAJ | CAF | 121.0° | 119.8° |
| CAR | CAJ | HAJ | 119.5° | 120.1° |
| CAR | CAK | CAG | 121.5° | 119.8° |
| CAR | CAK | HAK | 119.3° | 120.1° |
| CAJ | CAF | CAD | 119.9° | 120.1° |
| CAF | CAJ | HAJ | 119.5° | 120.1° |
| CAJ | CAF | HAF | 120.1° | 120.0° |
| CAF | CAD | CAG | 119.3° | 120.3° |
| CAD | CAF | HAF | 120.0° | 119.9° |
| CAF | CAD | HAD | 120.4° | 119.8° |
| CAD | CAG | CAK | 120.2° | 120.2° |
| CAG | CAD | HAD | 120.3° | 119.9° |
| CAD | CAG | HAG | 119.9° | 119.9° |
| CAG | CAK | HAK | 119.3° | 120.1° |
| CAK | CAG | HAG | 119.9° | 119.9° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.4° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAC1 | NAC | HAC2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAL | CAS | HAL | 180.0° | 179.8° |
| CAL | CAH | CAE | HAH | 180.0° | 179.9° |
| CAL | CAH | CAE | CAI | 1.4° | 0.1° |
| CAH | CAL | CAS | CAM | 1.7° | 0.0° |
| CAH | CAL | CAS | CAV | 178.6° | 179.9° |
| CAL | CAH | CAE | HAE | 178.6° | 180.0° |
| CAS | CAL | CAH | CAE | 1.2° | 0.0° |
| CAL | CAS | CAM | CAI | 2.4° | 0.0° |
| CAL | CAS | CAM | CAV | 177.1° | 179.9° |
| CAL | CAS | CAV | C5 | 121.1° | 115.0° |
| CAL | CAS | CAV | CAT | 62.7° | 65.2° |
| CAS | CAL | CAH | HAH | 178.8° | 180.0° |
| CAL | CAS | CAM | HAM | 177.5° | 180.0° |
| CAH | CAE | CAI | HAE | 180.0° | 180.0° |
| CAH | CAE | CAI | CAM | 2.1° | 0.1° |
| CAE | CAH | CAL | HAL | 178.8° | 179.8° |
| CAH | CAE | CAI | HAI | 177.9° | 179.9° |
| CAE | CAI | CAM | HAI | 180.0° | 179.9° |
| CAE | CAI | CAM | CAS | 2.7° | 0.0° |
| CAI | CAE | CAH | HAH | 178.6° | 180.0° |
| CAE | CAI | CAM | HAM | 177.3° | 180.0° |
| CAI | CAM | CAS | HAM | 180.0° | 180.0° |
| CAI | CAM | CAS | CAV | 179.5° | 179.9° |
| CAM | CAI | CAE | HAE | 177.9° | 180.0° |
| CAM | CAS | CAV | C5 | 62.0° | 65.1° |
| CAM | CAS | CAV | CAT | 114.2° | 114.7° |
| CAM | CAS | CAL | HAL | 178.4° | 179.7° |
| CAS | CAM | CAI | HAI | 177.3° | 179.9° |
| CAS | CAV | C5 | CAT | 176.5° | 179.8° |
| CAS | CAV | C5 | C6 | 2.6° | 0.0° |
| CAS | CAV | C5 | C4 | 177.8° | 180.0° |
| CAS | CAV | CAT | NAP | 178.3° | 179.8° |
| CAS | CAV | CAT | CAR | 6.3° | 0.0° |
| CAV | CAS | CAL | HAL | 1.4° | 0.2° |
| CAV | CAS | CAM | HAM | 0.4° | 0.1° |
| CAV | C5 | C6 | C4 | 179.6° | 180.0° |
| CAV | C5 | C6 | NAY | 2.0° | 0.0° |
| CAV | C5 | C6 | N1 | 178.7° | 180.0° |
| CAV | C5 | C4 | N3 | 179.1° | 180.0° |
| CAV | C5 | C4 | NAP | 0.9° | 0.0° |
| C5 | CAV | CAT | NAP | 1.4° | 0.4° |
| C5 | CAV | CAT | CAR | 176.8° | 179.7° |
| CAT | CAV | C5 | C6 | 179.1° | 179.7° |
| CAT | CAV | C5 | C4 | 1.3° | 0.2° |
| CAV | CAT | NAP | C4 | 0.8° | 0.4° |
| CAV | CAT | NAP | CAR | 175.7° | 179.9° |
| CAV | CAT | CAR | CAJ | 35.5° | 135.0° |
| CAV | CAT | CAR | CAK | 140.3° | 45.3° |
| CAV | CAT | NAP | HAP | 179.2° | 179.9° |
| C5 | C6 | NAY | N1 | 176.9° | 180.0° |
| C5 | C6 | NAY | CAB | 21.7° | 121.8° |
| C5 | C6 | NAY | CAA | 169.1° | 114.2° |
| C5 | C6 | N1 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | N3 | 0.6° | 0.0° |
| C6 | C5 | C4 | NAP | 179.4° | 180.0° |
| C4 | C5 | C6 | NAY | 177.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.0° |
| C5 | C4 | N3 | C2 | 0.9° | 0.1° |
| C5 | C4 | N3 | NAP | 179.9° | 180.0° |
| C5 | C4 | NAP | CAT | 0.1° | 0.3° |
| C5 | C4 | NAP | HAP | 179.9° | 180.0° |
| C6 | NAY | CAB | CAA | 169.1° | 124.0° |
| NAY | C6 | N1 | C2 | 176.8° | 180.0° |
| C6 | NAY | CAB | HAB1 | 180.0° | 63.9° |
| C6 | NAY | CAB | HAB2 | 60.0° | 176.0° |
| C6 | NAY | CAB | HAB3 | 60.0° | 56.0° |
| C6 | NAY | CAA | HAA1 | 180.0° | 55.7° |
| C6 | NAY | CAA | HAA2 | 60.0° | 175.7° |
| C6 | NAY | CAA | HAA3 | 60.0° | 64.4° |
| N1 | C6 | NAY | CAB | 155.2° | 58.2° |
| N1 | C6 | NAY | CAA | 14.0° | 65.7° |
| C6 | N1 | C2 | NAC | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 2.0° | 0.0° |
| NAY | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAY | CAB | HAB1 | HAB3 | 120.0° | 119.9° |
| NAY | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | NAY | CAA | HAA1 | 10.5° | 179.7° |
| CAB | NAY | CAA | HAA2 | 130.5° | 60.3° |
| CAB | NAY | CAA | HAA3 | 109.5° | 59.6° |
| CAA | NAY | CAB | HAB1 | 10.9° | 60.1° |
| CAA | NAY | CAB | HAB2 | 109.1° | 60.0° |
| CAA | NAY | CAB | HAB3 | 130.9° | 180.0° |
| NAY | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| NAY | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| NAY | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| N1 | C2 | NAC | N3 | 177.8° | 180.0° |
| N1 | C2 | N3 | C4 | 2.2° | 0.1° |
| N1 | C2 | NAC | HAC1 | 0.0° | 0.0° |
| N1 | C2 | NAC | HAC2 | 120.0° | 180.0° |
| NAC | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | NAC | HAC1 | HAC2 | 120.0° | 180.0° |
| C2 | N3 | C4 | NAP | 179.0° | 180.0° |
| N3 | C2 | NAC | HAC1 | 177.8° | 180.0° |
| N3 | C2 | NAC | HAC2 | 57.7° | 0.0° |
| N3 | C4 | NAP | CAT | 179.9° | 179.7° |
| N3 | C4 | NAP | HAP | 0.1° | 0.0° |
| C4 | NAP | CAT | HAP | 180.0° | 179.7° |
| C4 | NAP | CAT | CAR | 176.5° | 179.7° |
| NAP | CAT | CAR | CAJ | 149.6° | 44.8° |
| NAP | CAT | CAR | CAK | 34.5° | 134.9° |
| CAT | CAR | CAJ | CAK | 175.7° | 179.7° |
| CAT | CAR | CAJ | CAF | 178.4° | 180.0° |
| CAT | CAR | CAK | CAG | 178.6° | 179.7° |
| CAR | CAT | NAP | HAP | 3.5° | 0.0° |
| CAT | CAR | CAJ | HAJ | 1.6° | 0.1° |
| CAT | CAR | CAK | HAK | 1.4° | 0.0° |
| CAR | CAJ | CAF | HAJ | 180.0° | 179.9° |
| CAR | CAJ | CAF | CAD | 3.4° | 0.0° |
| CAJ | CAR | CAK | CAG | 2.3° | 0.6° |
| CAJ | CAR | CAK | HAK | 177.7° | 179.7° |
| CAR | CAJ | CAF | HAF | 176.6° | 180.0° |
| CAK | CAR | CAJ | CAF | 2.7° | 0.3° |
| CAR | CAK | CAG | CAD | 2.6° | 0.5° |
| CAR | CAK | CAG | HAK | 180.0° | 179.7° |
| CAK | CAR | CAJ | HAJ | 177.3° | 179.8° |
| CAR | CAK | CAG | HAG | 177.5° | 179.7° |
| CAJ | CAF | CAD | HAF | 180.0° | 180.0° |
| CAJ | CAF | CAD | CAG | 3.6° | 0.0° |
| CAJ | CAF | CAD | HAD | 176.4° | 180.0° |
| CAF | CAD | CAG | HAD | 180.0° | 180.0° |
| CAF | CAD | CAG | CAK | 3.2° | 0.3° |
| CAD | CAF | CAJ | HAJ | 176.6° | 179.9° |
| CAF | CAD | CAG | HAG | 176.8° | 180.0° |
| CAD | CAG | CAK | HAG | 180.0° | 179.8° |
| CAD | CAG | CAK | HAK | 177.4° | 179.7° |
| CAG | CAD | CAF | HAF | 176.4° | 180.0° |
| CAK | CAG | CAD | HAD | 176.8° | 179.7° |
| HAL | CAL | CAH | HAH | 1.2° | 0.3° |
| HAH | CAH | CAE | HAE | 1.4° | 0.0° |
| HAE | CAE | CAI | HAI | 2.1° | 0.1° |
| HAI | CAI | CAM | HAM | 2.7° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAJ | CAJ | CAF | HAF | 3.4° | 0.1° |
| HAK | CAK | CAG | HAG | 2.5° | 0.1° |
| HAF | CAF | CAD | HAD | 3.6° | 0.0° |
| HAD | CAD | CAG | HAG | 3.2° | 0.0° |
