KS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAV | sing | 1.53Å | 1.53Å | |
| CAV | CAB | sing | 1.53Å | 1.54Å | |
| CAV | NAW | sing | 1.46Å | 1.49Å | |
| NAW | NAN | sing | 1.40Å | 1.23Å | Aromatic |
| NAW | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| NAN | CAQ | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.33Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.33Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | CAQ | sing | 1.46Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.48Å | 1.39Å | Aromatic |
| CAP | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAG | sing | 1.41Å | 1.40Å | Aromatic |
| CAJ | CAR | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAH | doub | 1.41Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.42Å | 1.41Å | Aromatic |
| CAH | CAD | sing | 1.37Å | 1.40Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | NAL | sing | 1.31Å | 1.33Å | Aromatic |
| NAL | CAS | doub | 1.34Å | 1.35Å | Aromatic |
| CAS | CAI | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | CAG | doub | 1.36Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | HAI | 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) |
| CAA | CAV | CAB | 109.8° | 109.5° |
| CAA | CAV | NAW | 108.0° | 109.4° |
| CAV | CAA | HAA | 109.5° | 109.5° |
| CAV | CAA | HAAA | 109.5° | 109.5° |
| CAV | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAV | HAV | 112.1° | 109.5° |
| CAB | CAV | NAW | 114.4° | 109.5° |
| CAB | CAV | HAV | 105.3° | 109.4° |
| CAV | CAB | HAB | 109.5° | 109.5° |
| CAV | CAB | HABA | 109.5° | 109.5° |
| CAV | CAB | HABB | 109.5° | 109.4° |
| CAV | NAW | NAN | 118.7° | 125.3° |
| CAV | NAW | C4 | 130.4° | 125.3° |
| NAW | CAV | HAV | 107.2° | 109.5° |
| NAN | NAW | C4 | 110.9° | 109.4° |
| NAW | NAN | CAQ | 111.5° | 109.9° |
| NAW | C4 | N3 | 134.5° | 134.5° |
| NAW | C4 | C5 | 106.6° | 106.9° |
| NAN | CAQ | C5 | 107.1° | 107.4° |
| NAN | CAQ | CAP | 123.7° | 126.3° |
| N3 | C4 | C5 | 118.9° | 118.6° |
| C4 | N3 | C2 | 120.5° | 120.7° |
| C4 | C5 | C6 | 118.9° | 118.5° |
| C4 | C5 | CAQ | 103.9° | 106.4° |
| N3 | C2 | N1 | 122.3° | 122.7° |
| N3 | C2 | H2 | 118.8° | 118.6° |
| C2 | N1 | C6 | 120.9° | 121.0° |
| N1 | C2 | H2 | 118.9° | 118.6° |
| N1 | C6 | NAC | 118.7° | 120.8° |
| N1 | C6 | C5 | 118.5° | 118.4° |
| NAC | C6 | C5 | 122.8° | 120.8° |
| C6 | NAC | HNAC | 109.5° | 120.0° |
| C6 | NAC | HNAA | 109.4° | 120.0° |
| C6 | C5 | CAQ | 137.2° | 135.1° |
| C5 | CAQ | CAP | 129.2° | 126.3° |
| CAQ | CAP | CAJ | 123.5° | 119.8° |
| CAQ | CAP | CAG | 116.3° | 119.7° |
| CAJ | CAP | CAG | 120.2° | 120.5° |
| CAP | CAJ | CAR | 118.5° | 119.4° |
| CAP | CAJ | HAJ | 120.8° | 120.3° |
| CAP | CAG | CAI | 121.4° | 120.9° |
| CAP | CAG | HAG | 119.3° | 119.5° |
| CAJ | CAR | CAH | 120.3° | 121.3° |
| CAJ | CAR | CAS | 121.0° | 119.8° |
| CAR | CAJ | HAJ | 120.8° | 120.2° |
| CAH | CAR | CAS | 118.7° | 118.9° |
| CAR | CAH | CAD | 118.5° | 118.2° |
| CAR | CAH | HAH | 120.7° | 120.9° |
| CAR | CAS | NAL | 121.3° | 119.8° |
| CAR | CAS | CAI | 119.9° | 119.3° |
| CAH | CAD | CAE | 120.4° | 119.9° |
| CAD | CAH | HAH | 120.8° | 121.0° |
| CAH | CAD | HAD | 119.8° | 120.1° |
| CAD | CAE | NAL | 120.4° | 121.8° |
| CAE | CAD | HAD | 119.8° | 120.0° |
| CAD | CAE | HAE | 119.8° | 119.1° |
| CAE | NAL | CAS | 120.8° | 121.4° |
| NAL | CAE | HAE | 119.8° | 119.1° |
| NAL | CAS | CAI | 118.7° | 120.8° |
| CAS | CAI | CAG | 119.1° | 120.1° |
| CAS | CAI | HAI | 120.5° | 119.9° |
| CAG | CAI | HAI | 120.4° | 119.9° |
| CAI | CAG | HAG | 119.3° | 119.6° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAV | CAB | NAW | 121.6° | 120.0° |
| CAA | CAV | CAB | HAV | 120.9° | 120.0° |
| CAA | CAV | NAW | HAV | 121.0° | 120.0° |
| CAA | CAV | NAW | NAN | 70.7° | 60.0° |
| CAA | CAV | NAW | C4 | 108.1° | 119.8° |
| CAV | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAV | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAV | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | CAV | CAB | HAB | 9.6° | 180.0° |
| CAA | CAV | CAB | HABA | 129.6° | 60.0° |
| CAA | CAV | CAB | HABB | 110.4° | 60.0° |
| CAB | CAV | NAW | HAV | 116.4° | 120.0° |
| CAB | CAV | NAW | NAN | 166.7° | 60.0° |
| CAB | CAV | NAW | C4 | 14.5° | 120.2° |
| CAB | CAV | CAA | HAA | 162.0° | 60.0° |
| CAB | CAV | CAA | HAAA | 42.0° | 180.0° |
| CAB | CAV | CAA | HAAB | 78.0° | 60.0° |
| CAV | CAB | HAB | HABA | 120.0° | 120.0° |
| CAV | CAB | HAB | HABB | 120.0° | 120.0° |
| CAV | CAB | HABA | HABB | 120.0° | 120.0° |
| CAV | NAW | NAN | C4 | 179.0° | 179.8° |
| CAV | NAW | NAN | CAQ | 179.6° | 180.0° |
| CAV | NAW | C4 | N3 | 1.3° | 0.1° |
| CAV | NAW | C4 | C5 | 179.2° | 180.0° |
| NAW | CAV | CAA | HAA | 72.6° | 180.0° |
| NAW | CAV | CAA | HAAA | 167.4° | 60.0° |
| NAW | CAV | CAA | HAAB | 47.4° | 60.0° |
| NAW | CAV | CAB | HAB | 131.2° | 60.0° |
| NAW | CAV | CAB | HABA | 108.8° | 180.0° |
| NAW | CAV | CAB | HABB | 11.2° | 60.0° |
| NAN | NAW | C4 | N3 | 179.9° | 179.7° |
| NAN | NAW | C4 | C5 | 0.3° | 0.2° |
| NAW | NAN | CAQ | C5 | 0.6° | 0.1° |
| NAW | NAN | CAQ | CAP | 179.3° | 179.9° |
| NAN | NAW | CAV | HAV | 50.3° | 180.0° |
| C4 | NAW | NAN | CAQ | 0.6° | 0.2° |
| NAW | C4 | N3 | C5 | 179.5° | 179.9° |
| NAW | C4 | N3 | C2 | 179.4° | 179.9° |
| NAW | C4 | C5 | C6 | 179.9° | 179.9° |
| NAW | C4 | C5 | CAQ | 0.0° | 0.2° |
| C4 | NAW | CAV | HAV | 130.9° | 0.3° |
| NAN | CAQ | C5 | C4 | 0.3° | 0.1° |
| NAN | CAQ | C5 | C6 | 179.8° | 179.7° |
| NAN | CAQ | C5 | CAP | 178.6° | 180.0° |
| NAN | CAQ | CAP | CAJ | 124.8° | 135.4° |
| NAN | CAQ | CAP | CAG | 53.3° | 44.3° |
| C4 | N3 | C2 | N1 | 0.5° | 0.1° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | CAQ | 179.6° | 179.7° |
| C4 | N3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | NAC | 179.5° | 180.0° |
| C4 | C5 | C6 | CAQ | 179.8° | 179.7° |
| C4 | C5 | CAQ | CAP | 179.0° | 179.9° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.0° |
| C2 | N1 | C6 | NAC | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| N1 | C6 | NAC | C5 | 179.7° | 180.0° |
| N1 | C6 | C5 | CAQ | 179.6° | 179.7° |
| C6 | N1 | C2 | H2 | 179.4° | 180.0° |
| N1 | C6 | NAC | HNAC | 92.6° | 16.7° |
| N1 | C6 | NAC | HNAA | 147.4° | 163.3° |
| NAC | C6 | C5 | CAQ | 0.7° | 0.3° |
| C6 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| C6 | C5 | CAQ | CAP | 1.2° | 0.3° |
| C5 | C6 | NAC | HNAC | 87.8° | 163.3° |
| C5 | C6 | NAC | HNAA | 32.2° | 16.8° |
| C5 | CAQ | CAP | CAJ | 56.8° | 44.6° |
| C5 | CAQ | CAP | CAG | 125.1° | 135.6° |
| CAQ | CAP | CAJ | CAG | 177.9° | 179.8° |
| CAQ | CAP | CAJ | CAR | 179.4° | 180.0° |
| CAQ | CAP | CAG | CAI | 179.3° | 179.8° |
| CAQ | CAP | CAJ | HAJ | 0.6° | 0.0° |
| CAQ | CAP | CAG | HAG | 0.7° | 0.1° |
| CAP | CAJ | CAR | HAJ | 180.0° | 180.0° |
| CAP | CAJ | CAR | CAH | 179.4° | 180.0° |
| CAP | CAJ | CAR | CAS | 0.9° | 0.0° |
| CAJ | CAP | CAG | CAI | 1.2° | 0.5° |
| CAJ | CAP | CAG | HAG | 178.8° | 179.7° |
| CAG | CAP | CAJ | CAR | 1.4° | 0.2° |
| CAP | CAG | CAI | CAS | 0.4° | 0.5° |
| CAP | CAG | CAI | HAG | 180.0° | 179.8° |
| CAG | CAP | CAJ | HAJ | 178.6° | 179.8° |
| CAP | CAG | CAI | HAI | 179.6° | 179.8° |
| CAJ | CAR | CAH | CAS | 179.7° | 180.0° |
| CAJ | CAR | CAH | CAD | 179.6° | 180.0° |
| CAJ | CAR | CAS | NAL | 179.7° | 179.9° |
| CAJ | CAR | CAS | CAI | 0.1° | 0.0° |
| CAJ | CAR | CAH | HAH | 0.4° | 0.0° |
| CAR | CAH | CAD | HAH | 180.0° | 179.9° |
| CAR | CAH | CAD | CAE | 0.2° | 0.0° |
| CAH | CAR | CAS | NAL | 0.0° | 0.0° |
| CAH | CAR | CAS | CAI | 179.8° | 180.0° |
| CAH | CAR | CAJ | HAJ | 0.6° | 0.0° |
| CAR | CAH | CAD | HAD | 179.8° | 180.0° |
| CAS | CAR | CAH | CAD | 0.1° | 0.0° |
| CAR | CAS | NAL | CAE | 0.2° | 0.1° |
| CAR | CAS | NAL | CAI | 179.7° | 180.0° |
| CAR | CAS | CAI | CAG | 0.2° | 0.2° |
| CAS | CAR | CAJ | HAJ | 179.1° | 180.0° |
| CAS | CAR | CAH | HAH | 179.9° | 179.9° |
| CAR | CAS | CAI | HAI | 179.8° | 180.0° |
| CAH | CAD | CAE | HAD | 180.0° | 180.0° |
| CAH | CAD | CAE | NAL | 0.4° | 0.1° |
| CAH | CAD | CAE | HAE | 179.6° | 180.0° |
| CAD | CAE | NAL | HAE | 180.0° | 179.9° |
| CAD | CAE | NAL | CAS | 0.4° | 0.1° |
| CAE | CAD | CAH | HAH | 179.8° | 179.9° |
| CAE | NAL | CAS | CAI | 179.9° | 180.0° |
| NAL | CAE | CAD | HAD | 179.6° | 180.0° |
| NAL | CAS | CAI | CAG | 179.9° | 179.8° |
| CAS | NAL | CAE | HAE | 179.6° | 180.0° |
| NAL | CAS | CAI | HAI | 0.1° | 0.1° |
| CAS | CAI | CAG | HAI | 180.0° | 179.8° |
| CAS | CAI | CAG | HAG | 179.6° | 179.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAV | HAV | 45.3° | 60.0° |
| HAAA | CAA | CAV | HAV | 74.7° | 60.0° |
| HAAB | CAA | CAV | HAV | 165.3° | 180.0° |
| HAV | CAV | CAB | HAB | 111.3° | 60.0° |
| HAV | CAV | CAB | HABA | 8.7° | 60.0° |
| HAV | CAV | CAB | HABB | 128.7° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAH | CAH | CAD | HAD | 0.2° | 0.1° |
| HAD | CAD | CAE | HAE | 0.4° | 0.0° |
| HAI | CAI | CAG | HAG | 0.4° | 0.0° |
