KS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAH | sing | 1.54Å | 1.53Å | |
| CAI | CAW | sing | 1.54Å | 1.53Å | |
| CAH | CAJ | sing | 1.54Å | 1.53Å | |
| CAJ | CAW | sing | 1.54Å | 1.53Å | |
| CAW | NAX | sing | 1.46Å | 1.48Å | |
| NAX | NAM | sing | 1.40Å | 1.24Å | Aromatic |
| NAX | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| NAM | CAT | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.33Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | CAT | sing | 1.46Å | 1.40Å | Aromatic |
| CAT | CAP | sing | 1.48Å | 1.40Å | Aromatic |
| CAP | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAR | sing | 1.39Å | 1.41Å | Aromatic |
| CAR | OAN | sing | 1.36Å | 1.38Å | |
| CAR | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| OAN | CAA | sing | 1.43Å | 1.44Å | |
| CAS | OAO | sing | 1.36Å | 1.37Å | |
| OAO | CAB | sing | 1.43Å | 1.45Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAW | HAW | 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 | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAI | CAW | 89.2° | 87.1° |
| CAI | CAH | CAJ | 89.4° | 87.1° |
| CAH | CAI | HAI | 116.9° | 113.6° |
| CAH | CAI | HAIA | 120.6° | 113.6° |
| CAI | CAH | HAH | 116.8° | 113.6° |
| CAI | CAH | HAHA | 120.5° | 113.6° |
| CAI | CAW | CAJ | 89.2° | 87.1° |
| CAI | CAW | NAX | 111.8° | 113.7° |
| CAW | CAI | HAI | 116.9° | 113.7° |
| CAW | CAI | HAIA | 120.6° | 113.6° |
| CAI | CAW | HAW | 120.5° | 113.6° |
| CAH | CAJ | CAW | 89.0° | 87.1° |
| CAJ | CAH | HAH | 116.8° | 113.6° |
| CAJ | CAH | HAHA | 120.4° | 113.6° |
| CAH | CAJ | HAJ | 117.0° | 113.6° |
| CAH | CAJ | HAJA | 120.7° | 113.6° |
| CAJ | CAW | NAX | 110.0° | 113.6° |
| CAW | CAJ | HAJ | 117.0° | 113.6° |
| CAW | CAJ | HAJA | 120.7° | 113.7° |
| CAJ | CAW | HAW | 122.0° | 113.6° |
| CAW | NAX | NAM | 124.6° | 125.3° |
| CAW | NAX | C4 | 123.4° | 125.3° |
| NAX | CAW | HAW | 103.1° | 112.9° |
| NAM | NAX | C4 | 112.0° | 109.4° |
| NAX | NAM | CAT | 110.3° | 109.9° |
| NAX | C4 | N3 | 133.6° | 134.4° |
| NAX | C4 | C5 | 106.4° | 106.9° |
| NAM | CAT | C5 | 106.9° | 107.4° |
| NAM | CAT | CAP | 127.1° | 126.3° |
| N3 | C4 | C5 | 120.0° | 118.7° |
| C4 | N3 | C2 | 120.6° | 120.6° |
| C4 | C5 | C6 | 117.8° | 118.6° |
| C4 | C5 | CAT | 104.4° | 106.5° |
| N3 | C2 | N1 | 121.5° | 122.7° |
| N3 | C2 | H2 | 119.3° | 118.6° |
| C2 | N1 | C6 | 121.2° | 121.1° |
| N1 | C2 | H2 | 119.2° | 118.7° |
| N1 | C6 | NAC | 118.6° | 120.8° |
| N1 | C6 | C5 | 119.0° | 118.3° |
| NAC | C6 | C5 | 122.4° | 120.9° |
| C6 | NAC | HNAC | 109.5° | 120.0° |
| C6 | NAC | HNAA | 109.5° | 120.0° |
| C6 | C5 | CAT | 137.8° | 135.0° |
| C5 | CAT | CAP | 126.0° | 126.3° |
| CAT | CAP | CAG | 119.1° | 120.1° |
| CAT | CAP | CAD | 121.9° | 120.0° |
| CAG | CAP | CAD | 119.0° | 119.9° |
| CAP | CAG | CAS | 121.5° | 119.9° |
| CAP | CAG | HAG | 119.3° | 120.1° |
| CAP | CAD | CAE | 120.1° | 120.0° |
| CAP | CAD | HAD | 119.9° | 120.0° |
| CAG | CAS | CAR | 120.0° | 120.0° |
| CAG | CAS | OAO | 120.7° | 120.0° |
| CAS | CAG | HAG | 119.3° | 120.0° |
| CAD | CAE | CAR | 120.5° | 120.2° |
| CAE | CAD | HAD | 120.0° | 120.1° |
| CAD | CAE | HAE | 119.8° | 119.9° |
| CAE | CAR | OAN | 123.1° | 119.9° |
| CAE | CAR | CAS | 119.0° | 120.1° |
| CAR | CAE | HAE | 119.8° | 119.9° |
| OAN | CAR | CAS | 117.9° | 119.9° |
| CAR | OAN | CAA | 117.0° | 117.0° |
| CAR | CAS | OAO | 119.3° | 120.0° |
| OAN | CAA | HAA | 109.5° | 109.4° |
| OAN | CAA | HAAA | 109.5° | 109.5° |
| OAN | CAA | HAAB | 109.4° | 109.4° |
| CAS | OAO | CAB | 115.0° | 117.0° |
| OAO | CAB | HAB | 109.5° | 109.4° |
| OAO | CAB | HABA | 109.5° | 109.5° |
| OAO | CAB | HABB | 109.5° | 109.5° |
| HAI | CAI | HAIA | 94.9° | 112.9° |
| HAH | CAH | HAHA | 95.1° | 112.9° |
| HAJ | CAJ | HAJA | 94.8° | 112.9° |
| HNAC | NAC | HNAA | 109.4° | 120.1° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAI | CAW | HAI | 120.0° | 114.6° |
| CAH | CAI | CAW | HAIA | 125.7° | 114.5° |
| CAI | CAH | CAJ | HAH | 120.0° | 114.5° |
| CAI | CAH | CAJ | HAHA | 125.6° | 114.5° |
| CAH | CAI | CAW | CAJ | 13.2° | 25.4° |
| CAH | CAI | CAW | NAX | 124.5° | 140.0° |
| CAH | CAI | HAI | HAIA | 128.1° | 131.2° |
| CAI | CAH | HAH | HAHA | 128.0° | 131.2° |
| CAI | CAH | CAJ | HAJ | 106.8° | 89.2° |
| CAI | CAH | CAJ | HAJA | 138.9° | 140.0° |
| CAH | CAI | CAW | HAW | 114.2° | 89.1° |
| CAI | CAW | CAJ | NAX | 113.0° | 114.6° |
| CAI | CAW | CAJ | HAW | 126.2° | 114.5° |
| CAI | CAW | NAX | HAW | 130.9° | 131.2° |
| CAI | CAW | NAX | NAM | 55.2° | 60.0° |
| CAI | CAW | NAX | C4 | 125.6° | 120.2° |
| CAW | CAI | HAI | HAIA | 128.1° | 131.2° |
| CAW | CAI | CAH | HAH | 133.3° | 140.0° |
| CAW | CAI | CAH | HAHA | 112.3° | 89.2° |
| CAI | CAW | CAJ | HAJ | 106.8° | 89.1° |
| CAI | CAW | CAJ | HAJA | 138.9° | 140.0° |
| CAH | CAJ | CAW | HAJ | 120.0° | 114.5° |
| CAH | CAJ | CAW | HAJA | 125.7° | 114.5° |
| CAH | CAJ | CAW | NAX | 126.2° | 140.0° |
| CAJ | CAH | CAI | HAI | 133.3° | 140.0° |
| CAJ | CAH | CAI | HAIA | 112.4° | 89.1° |
| CAJ | CAH | HAH | HAHA | 127.9° | 131.3° |
| CAH | CAJ | HAJ | HAJA | 128.1° | 131.2° |
| CAH | CAJ | CAW | HAW | 113.0° | 89.1° |
| CAJ | CAW | NAX | HAW | 131.6° | 131.2° |
| CAJ | CAW | NAX | NAM | 42.3° | 37.5° |
| CAJ | CAW | NAX | C4 | 136.9° | 142.2° |
| CAJ | CAW | CAI | HAI | 133.2° | 140.0° |
| CAJ | CAW | CAI | HAIA | 112.5° | 89.1° |
| CAW | CAJ | CAH | HAH | 133.3° | 139.9° |
| CAW | CAJ | CAH | HAHA | 112.4° | 89.1° |
| CAW | CAJ | HAJ | HAJA | 128.1° | 131.3° |
| CAW | NAX | NAM | C4 | 179.3° | 179.8° |
| CAW | NAX | NAM | CAT | 179.3° | 180.0° |
| CAW | NAX | C4 | N3 | 0.7° | 0.0° |
| CAW | NAX | C4 | C5 | 179.5° | 180.0° |
| NAX | CAW | CAI | HAI | 115.5° | 105.4° |
| NAX | CAW | CAI | HAIA | 1.1° | 25.4° |
| NAX | CAW | CAJ | HAJ | 6.2° | 25.5° |
| NAX | CAW | CAJ | HAJA | 108.1° | 105.4° |
| NAM | NAX | C4 | N3 | 180.0° | 179.8° |
| NAM | NAX | C4 | C5 | 0.2° | 0.2° |
| NAX | NAM | CAT | C5 | 0.2° | 0.1° |
| NAX | NAM | CAT | CAP | 179.5° | 180.0° |
| NAM | NAX | CAW | HAW | 174.0° | 168.7° |
| C4 | NAX | NAM | CAT | 0.0° | 0.2° |
| NAX | C4 | N3 | C5 | 179.8° | 180.0° |
| NAX | C4 | N3 | C2 | 179.7° | 180.0° |
| NAX | C4 | C5 | C6 | 179.9° | 180.0° |
| NAX | C4 | C5 | CAT | 0.3° | 0.2° |
| C4 | NAX | CAW | HAW | 5.2° | 11.0° |
| NAM | CAT | C5 | C4 | 0.3° | 0.0° |
| NAM | CAT | C5 | C6 | 179.8° | 179.8° |
| NAM | CAT | C5 | CAP | 179.3° | 179.9° |
| NAM | CAT | CAP | CAG | 123.9° | 135.4° |
| NAM | CAT | CAP | CAD | 54.8° | 44.3° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | CAT | 179.8° | 179.8° |
| C4 | N3 | C2 | H2 | 179.6° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | NAC | 179.8° | 180.0° |
| C4 | C5 | C6 | CAT | 179.4° | 179.8° |
| C4 | C5 | CAT | CAP | 179.6° | 179.9° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N1 | C6 | NAC | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N1 | C6 | NAC | C5 | 179.9° | 180.0° |
| N1 | C6 | C5 | CAT | 179.7° | 179.8° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | NAC | HNAC | 93.0° | 16.6° |
| N1 | C6 | NAC | HNAA | 147.0° | 163.4° |
| NAC | C6 | C5 | CAT | 0.4° | 0.2° |
| C6 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| C6 | C5 | CAT | CAP | 0.9° | 0.1° |
| C5 | C6 | NAC | HNAC | 86.9° | 163.5° |
| C5 | C6 | NAC | HNAA | 33.1° | 16.6° |
| C5 | CAT | CAP | CAG | 55.3° | 44.7° |
| C5 | CAT | CAP | CAD | 126.1° | 135.6° |
| CAT | CAP | CAG | CAD | 178.7° | 179.7° |
| CAT | CAP | CAG | CAS | 179.9° | 180.0° |
| CAT | CAP | CAD | CAE | 179.6° | 179.9° |
| CAT | CAP | CAG | HAG | 0.1° | 0.0° |
| CAT | CAP | CAD | HAD | 0.4° | 0.0° |
| CAP | CAG | CAS | HAG | 180.0° | 180.0° |
| CAG | CAP | CAD | CAE | 1.0° | 0.2° |
| CAP | CAG | CAS | CAR | 1.0° | 0.1° |
| CAP | CAG | CAS | OAO | 179.5° | 180.0° |
| CAG | CAP | CAD | HAD | 179.0° | 179.7° |
| CAD | CAP | CAG | CAS | 1.2° | 0.3° |
| CAP | CAD | CAE | HAD | 180.0° | 180.0° |
| CAP | CAD | CAE | CAR | 0.5° | 0.0° |
| CAD | CAP | CAG | HAG | 178.8° | 179.7° |
| CAP | CAD | CAE | HAE | 179.4° | 180.0° |
| CAG | CAS | CAR | CAE | 0.6° | 0.2° |
| CAG | CAS | CAR | OAN | 179.5° | 180.0° |
| CAG | CAS | CAR | OAO | 179.5° | 180.0° |
| CAG | CAS | OAO | CAB | 5.1° | 0.0° |
| CAD | CAE | CAR | HAE | 180.0° | 180.0° |
| CAD | CAE | CAR | OAN | 179.2° | 180.0° |
| CAD | CAE | CAR | CAS | 0.3° | 0.2° |
| CAE | CAR | OAN | CAS | 178.9° | 179.8° |
| CAE | CAR | OAN | CAA | 33.6° | 0.0° |
| CAE | CAR | CAS | OAO | 179.9° | 179.8° |
| CAR | CAE | CAD | HAD | 179.5° | 180.0° |
| OAN | CAR | CAS | OAO | 1.0° | 0.0° |
| OAN | CAR | CAE | HAE | 0.8° | 0.0° |
| CAR | OAN | CAA | HAA | 146.1° | 60.0° |
| CAR | OAN | CAA | HAAA | 26.1° | 180.0° |
| CAR | OAN | CAA | HAAB | 93.9° | 60.0° |
| CAS | CAR | OAN | CAA | 147.5° | 179.8° |
| CAR | CAS | OAO | CAB | 175.4° | 179.9° |
| CAR | CAS | CAG | HAG | 179.0° | 180.0° |
| CAS | CAR | CAE | HAE | 179.6° | 179.8° |
| OAN | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAN | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAO | CAS | CAG | HAG | 0.5° | 0.0° |
| CAS | OAO | CAB | HAB | 15.3° | 60.0° |
| CAS | OAO | CAB | HABA | 104.7° | 60.0° |
| CAS | OAO | CAB | HABB | 135.3° | 180.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.0° |
| OAO | CAB | HAB | HABB | 120.0° | 120.0° |
| OAO | CAB | HABA | HABB | 120.0° | 120.0° |
| HAI | CAI | CAH | HAH | 106.7° | 105.4° |
| HAI | CAI | CAH | HAHA | 7.7° | 25.5° |
| HAI | CAI | CAW | HAW | 5.8° | 25.4° |
| HAIA | CAI | CAH | HAH | 7.6° | 25.5° |
| HAIA | CAI | CAH | HAHA | 122.0° | 156.3° |
| HAIA | CAI | CAW | HAW | 120.1° | 156.3° |
| HAH | CAH | CAJ | HAJ | 13.3° | 25.4° |
| HAH | CAH | CAJ | HAJA | 101.0° | 105.5° |
| HAHA | CAH | CAJ | HAJ | 127.6° | 156.3° |
| HAHA | CAH | CAJ | HAJA | 13.3° | 25.5° |
| HAJ | CAJ | CAW | HAW | 127.0° | 156.3° |
| HAJA | CAJ | CAW | HAW | 12.7° | 25.4° |
| HAD | CAD | CAE | HAE | 0.6° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
