KS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAG | sing | 1.54Å | 1.53Å | |
| CAI | CAW | sing | 1.54Å | 1.53Å | |
| CAG | CAH | sing | 1.54Å | 1.52Å | |
| CAH | CAJ | sing | 1.55Å | 1.53Å | |
| CAJ | CAW | sing | 1.55Å | 1.54Å | |
| CAW | NAX | sing | 1.47Å | 1.47Å | |
| NAX | NAN | sing | 1.40Å | 1.24Å | Aromatic |
| NAX | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| NAN | CAR | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | 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 | 1.34Å | Aromatic |
| C6 | NAA | sing | 1.38Å | 1.33Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | CAR | sing | 1.46Å | 1.40Å | Aromatic |
| CAR | CAP | sing | 1.48Å | 1.39Å | Aromatic |
| CAP | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAD | sing | 1.46Å | 1.33Å | Aromatic |
| CAS | CAT | doub | 1.41Å | 1.40Å | Aromatic |
| CAD | CAB | doub | 1.34Å | 1.34Å | Aromatic |
| CAB | NAO | sing | 1.37Å | 1.34Å | Aromatic |
| NAO | CAT | sing | 1.37Å | 1.33Å | Aromatic |
| CAT | NAM | sing | 1.33Å | 1.34Å | Aromatic |
| NAM | CAE | doub | 1.31Å | 1.32Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | 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 | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAI | CAW | 103.5° | 106.6° |
| CAI | CAG | CAH | 102.3° | 106.6° |
| CAG | CAI | HAI | 111.5° | 110.0° |
| CAG | CAI | HAIA | 112.8° | 110.1° |
| CAI | CAG | HAG | 111.9° | 110.0° |
| CAI | CAG | HAGA | 113.4° | 110.0° |
| CAI | CAW | CAJ | 105.5° | 104.2° |
| CAI | CAW | NAX | 110.4° | 110.5° |
| CAW | CAI | HAI | 111.5° | 110.0° |
| CAW | CAI | HAIA | 112.8° | 110.0° |
| CAI | CAW | HAW | 111.3° | 110.5° |
| CAG | CAH | CAJ | 102.9° | 104.2° |
| CAH | CAG | HAG | 111.9° | 110.1° |
| CAH | CAG | HAGA | 113.4° | 110.1° |
| CAG | CAH | HAH | 111.7° | 110.5° |
| CAG | CAH | HAHA | 113.1° | 110.5° |
| CAH | CAJ | CAW | 106.1° | 102.8° |
| CAJ | CAH | HAH | 111.7° | 110.5° |
| CAJ | CAH | HAHA | 113.1° | 110.5° |
| CAH | CAJ | HAJ | 110.6° | 110.7° |
| CAH | CAJ | HAJA | 111.3° | 110.7° |
| CAJ | CAW | NAX | 108.8° | 110.5° |
| CAW | CAJ | HAJ | 110.6° | 110.8° |
| CAW | CAJ | HAJA | 111.3° | 110.8° |
| CAJ | CAW | HAW | 112.8° | 110.5° |
| CAW | NAX | NAN | 123.8° | 125.3° |
| CAW | NAX | C4 | 124.0° | 125.2° |
| NAX | CAW | HAW | 108.1° | 110.5° |
| NAN | NAX | C4 | 112.2° | 109.5° |
| NAX | NAN | CAR | 109.9° | 109.9° |
| NAX | C4 | N3 | 133.9° | 134.5° |
| NAX | C4 | C5 | 106.2° | 106.8° |
| NAN | CAR | C5 | 107.4° | 107.4° |
| NAN | CAR | CAP | 125.0° | 126.3° |
| N3 | C4 | C5 | 119.9° | 118.6° |
| C4 | N3 | C2 | 121.0° | 120.7° |
| C4 | C5 | C6 | 117.9° | 118.5° |
| C4 | C5 | CAR | 104.2° | 106.5° |
| N3 | C2 | N1 | 120.7° | 122.7° |
| N3 | C2 | H2 | 119.6° | 118.7° |
| C2 | N1 | C6 | 121.6° | 121.1° |
| N1 | C2 | H2 | 119.7° | 118.6° |
| N1 | C6 | NAA | 119.2° | 120.8° |
| N1 | C6 | C5 | 118.9° | 118.3° |
| NAA | C6 | C5 | 121.9° | 120.9° |
| C6 | NAA | HNAA | 109.5° | 120.1° |
| C6 | NAA | HNAB | 109.4° | 120.0° |
| C6 | C5 | CAR | 137.9° | 135.0° |
| C5 | CAR | CAP | 127.6° | 126.3° |
| CAR | CAP | CAF | 122.1° | 120.5° |
| CAR | CAP | CAE | 118.2° | 120.4° |
| CAF | CAP | CAE | 119.7° | 119.1° |
| CAP | CAF | CAS | 117.5° | 118.0° |
| CAP | CAF | HAF | 121.3° | 121.0° |
| CAP | CAE | NAM | 121.4° | 121.4° |
| CAP | CAE | HAE | 119.3° | 119.3° |
| CAF | CAS | CAD | 133.1° | 134.2° |
| CAF | CAS | CAT | 120.2° | 119.5° |
| CAS | CAF | HAF | 121.2° | 121.0° |
| CAD | CAS | CAT | 106.7° | 106.2° |
| CAS | CAD | CAB | 108.3° | 106.9° |
| CAS | CAD | HAD | 125.8° | 126.6° |
| CAS | CAT | NAO | 107.8° | 106.9° |
| CAS | CAT | NAM | 120.4° | 120.1° |
| CAD | CAB | NAO | 109.5° | 109.9° |
| CAB | CAD | HAD | 125.8° | 126.6° |
| CAD | CAB | HAB | 125.3° | 125.0° |
| CAB | NAO | CAT | 107.6° | 110.1° |
| NAO | CAB | HAB | 125.2° | 125.0° |
| CAB | NAO | HNAO | 126.2° | 125.0° |
| NAO | CAT | NAM | 131.7° | 133.0° |
| CAT | NAO | HNAO | 126.2° | 125.0° |
| CAT | NAM | CAE | 120.8° | 121.8° |
| NAM | CAE | HAE | 119.3° | 119.3° |
| HAI | CAI | HAIA | 105.0° | 110.1° |
| HAG | CAG | HAGA | 104.1° | 110.1° |
| HAH | CAH | HAHA | 104.5° | 110.6° |
| HAJ | CAJ | HAJA | 107.0° | 110.8° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAI | CAW | HAI | 120.0° | 119.3° |
| CAG | CAI | CAW | HAIA | 122.2° | 119.3° |
| CAI | CAG | CAH | HAG | 120.0° | 119.2° |
| CAI | CAG | CAH | HAGA | 122.5° | 119.3° |
| CAI | CAG | CAH | CAJ | 42.9° | 23.6° |
| CAG | CAI | CAW | CAJ | 24.5° | 23.6° |
| CAG | CAI | CAW | NAX | 141.9° | 142.3° |
| CAG | CAI | HAI | HAIA | 122.4° | 121.5° |
| CAI | CAG | HAG | HAGA | 122.9° | 121.4° |
| CAI | CAG | CAH | HAH | 77.1° | 142.2° |
| CAI | CAG | CAH | HAHA | 165.2° | 95.1° |
| CAG | CAI | CAW | HAW | 98.1° | 95.1° |
| CAW | CAI | CAG | CAH | 41.9° | 0.0° |
| CAI | CAW | CAJ | CAH | 1.9° | 38.0° |
| CAI | CAW | CAJ | NAX | 118.5° | 118.6° |
| CAI | CAW | CAJ | HAW | 121.6° | 118.7° |
| CAI | CAW | NAX | HAW | 121.9° | 122.6° |
| CAI | CAW | NAX | NAN | 35.1° | 60.0° |
| CAI | CAW | NAX | C4 | 144.9° | 120.3° |
| CAW | CAI | HAI | HAIA | 122.4° | 121.4° |
| CAW | CAI | CAG | HAG | 161.9° | 119.3° |
| CAW | CAI | CAG | HAGA | 80.7° | 119.3° |
| CAI | CAW | CAJ | HAJ | 121.9° | 80.4° |
| CAI | CAW | CAJ | HAJA | 119.4° | 156.3° |
| CAG | CAH | CAJ | HAH | 120.0° | 118.7° |
| CAG | CAH | CAJ | HAHA | 122.4° | 118.7° |
| CAG | CAH | CAJ | CAW | 27.6° | 38.0° |
| CAH | CAG | CAI | HAI | 161.9° | 119.3° |
| CAH | CAG | CAI | HAIA | 80.3° | 119.3° |
| CAH | CAG | HAG | HAGA | 122.9° | 121.5° |
| CAG | CAH | HAH | HAHA | 122.7° | 122.6° |
| CAG | CAH | CAJ | HAJ | 147.6° | 80.4° |
| CAG | CAH | CAJ | HAJA | 93.7° | 156.3° |
| CAH | CAJ | CAW | HAJ | 120.0° | 118.3° |
| CAH | CAJ | CAW | HAJA | 121.3° | 118.3° |
| CAH | CAJ | CAW | NAX | 116.5° | 156.6° |
| CAJ | CAH | CAG | HAG | 162.9° | 95.7° |
| CAJ | CAH | CAG | HAGA | 79.6° | 142.9° |
| CAJ | CAH | HAH | HAHA | 122.6° | 122.6° |
| CAH | CAJ | HAJ | HAJA | 121.4° | 123.3° |
| CAH | CAJ | CAW | HAW | 123.5° | 80.7° |
| CAJ | CAW | NAX | HAW | 122.8° | 122.7° |
| CAJ | CAW | NAX | NAN | 80.2° | 54.7° |
| CAJ | CAW | NAX | C4 | 99.8° | 125.0° |
| CAJ | CAW | CAI | HAI | 144.5° | 142.9° |
| CAJ | CAW | CAI | HAIA | 97.7° | 95.7° |
| CAW | CAJ | CAH | HAH | 92.4° | 156.6° |
| CAW | CAJ | CAH | HAHA | 150.0° | 80.7° |
| CAW | CAJ | HAJ | HAJA | 121.4° | 123.4° |
| CAW | NAX | NAN | C4 | 180.0° | 179.8° |
| CAW | NAX | NAN | CAR | 179.6° | 180.0° |
| CAW | NAX | C4 | N3 | 0.1° | 0.0° |
| CAW | NAX | C4 | C5 | 179.8° | 180.0° |
| NAX | CAW | CAI | HAI | 98.1° | 98.5° |
| NAX | CAW | CAI | HAIA | 19.7° | 23.0° |
| NAX | CAW | CAJ | HAJ | 3.4° | 38.3° |
| NAX | CAW | CAJ | HAJA | 122.2° | 85.1° |
| NAN | NAX | C4 | N3 | 179.9° | 179.8° |
| NAN | NAX | C4 | C5 | 0.2° | 0.2° |
| NAX | NAN | CAR | C5 | 0.4° | 0.1° |
| NAX | NAN | CAR | CAP | 179.8° | 180.0° |
| NAN | NAX | CAW | HAW | 157.0° | 177.4° |
| C4 | NAX | NAN | CAR | 0.4° | 0.2° |
| NAX | C4 | N3 | C5 | 179.9° | 180.0° |
| NAX | C4 | N3 | C2 | 179.8° | 180.0° |
| NAX | C4 | C5 | C6 | 179.4° | 180.0° |
| NAX | C4 | C5 | CAR | 0.1° | 0.2° |
| C4 | NAX | CAW | HAW | 23.0° | 2.3° |
| NAN | CAR | C5 | C4 | 0.3° | 0.0° |
| NAN | CAR | C5 | C6 | 179.1° | 179.8° |
| NAN | CAR | C5 | CAP | 179.4° | 179.9° |
| NAN | CAR | CAP | CAF | 114.5° | 135.5° |
| NAN | CAR | CAP | CAE | 63.1° | 44.2° |
| C4 | N3 | C2 | N1 | 0.4° | 0.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | C5 | CAR | 179.9° | 179.8° |
| C4 | N3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | NAA | 179.7° | 180.0° |
| C4 | C5 | C6 | CAR | 179.3° | 179.8° |
| C4 | C5 | CAR | CAP | 179.7° | 179.8° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| C2 | N1 | C6 | NAA | 179.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| N1 | C6 | NAA | C5 | 180.0° | 180.0° |
| N1 | C6 | C5 | CAR | 179.6° | 179.8° |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C6 | NAA | HNAA | 94.2° | 16.4° |
| N1 | C6 | NAA | HNAB | 145.8° | 163.6° |
| NAA | C6 | C5 | CAR | 0.4° | 0.3° |
| C6 | NAA | HNAA | HNAB | 120.0° | 180.0° |
| C6 | C5 | CAR | CAP | 0.3° | 0.1° |
| C5 | C6 | NAA | HNAA | 85.7° | 163.6° |
| C5 | C6 | NAA | HNAB | 34.3° | 16.4° |
| C5 | CAR | CAP | CAF | 66.2° | 44.6° |
| C5 | CAR | CAP | CAE | 116.2° | 135.7° |
| CAR | CAP | CAF | CAE | 177.6° | 179.7° |
| CAR | CAP | CAF | CAS | 178.7° | 180.0° |
| CAR | CAP | CAE | NAM | 179.0° | 179.7° |
| CAR | CAP | CAF | HAF | 1.3° | 0.1° |
| CAR | CAP | CAE | HAE | 1.0° | 0.0° |
| CAP | CAF | CAS | HAF | 180.0° | 179.9° |
| CAP | CAF | CAS | CAD | 179.0° | 180.0° |
| CAP | CAF | CAS | CAT | 0.4° | 0.1° |
| CAF | CAP | CAE | NAM | 1.3° | 0.6° |
| CAF | CAP | CAE | HAE | 178.6° | 179.7° |
| CAE | CAP | CAF | CAS | 1.2° | 0.3° |
| CAP | CAE | NAM | CAT | 0.6° | 0.6° |
| CAP | CAE | NAM | HAE | 180.0° | 179.7° |
| CAE | CAP | CAF | HAF | 178.9° | 179.8° |
| CAF | CAS | CAD | CAT | 179.4° | 179.9° |
| CAF | CAS | CAD | CAB | 179.6° | 179.9° |
| CAF | CAS | CAT | NAO | 179.6° | 179.9° |
| CAF | CAS | CAT | NAM | 0.3° | 0.1° |
| CAF | CAS | CAD | HAD | 0.3° | 0.0° |
| CAS | CAD | CAB | HAD | 180.0° | 179.9° |
| CAS | CAD | CAB | NAO | 0.4° | 0.0° |
| CAD | CAS | CAT | NAO | 0.1° | 0.0° |
| CAD | CAS | CAT | NAM | 179.8° | 180.0° |
| CAD | CAS | CAF | HAF | 1.0° | 0.1° |
| CAS | CAD | CAB | HAB | 179.6° | 179.9° |
| CAT | CAS | CAD | CAB | 0.3° | 0.0° |
| CAS | CAT | NAO | CAB | 0.1° | 0.0° |
| CAS | CAT | NAO | NAM | 179.8° | 180.0° |
| CAS | CAT | NAM | CAE | 0.2° | 0.3° |
| CAT | CAS | CAF | HAF | 179.6° | 179.9° |
| CAT | CAS | CAD | HAD | 179.7° | 179.9° |
| CAS | CAT | NAO | HNAO | 179.9° | 180.0° |
| CAD | CAB | NAO | HAB | 180.0° | 180.0° |
| CAD | CAB | NAO | CAT | 0.3° | 0.0° |
| CAD | CAB | NAO | HNAO | 179.7° | 180.0° |
| CAB | NAO | CAT | HNAO | 180.0° | 180.0° |
| CAB | NAO | CAT | NAM | 180.0° | 180.0° |
| NAO | CAB | CAD | HAD | 179.6° | 179.9° |
| NAO | CAT | NAM | CAE | 179.6° | 179.7° |
| CAT | NAO | CAB | HAB | 179.7° | 179.9° |
| NAM | CAT | NAO | HNAO | 0.0° | 0.0° |
| CAT | NAM | CAE | HAE | 179.3° | 179.7° |
| HAI | CAI | CAG | HAG | 78.1° | 121.4° |
| HAI | CAI | CAG | HAGA | 39.3° | 0.1° |
| HAI | CAI | CAW | HAW | 21.9° | 24.2° |
| HAIA | CAI | CAG | HAG | 39.7° | 0.1° |
| HAIA | CAI | CAG | HAGA | 157.1° | 121.4° |
| HAIA | CAI | CAW | HAW | 139.7° | 145.6° |
| HAG | CAG | CAH | HAH | 42.9° | 23.0° |
| HAG | CAG | CAH | HAHA | 74.7° | 145.7° |
| HAGA | CAG | CAH | HAH | 160.3° | 98.5° |
| HAGA | CAG | CAH | HAHA | 42.7° | 24.2° |
| HAH | CAH | CAJ | HAJ | 27.6° | 38.2° |
| HAH | CAH | CAJ | HAJA | 146.3° | 85.1° |
| HAHA | CAH | CAJ | HAJ | 90.0° | 160.9° |
| HAHA | CAH | CAJ | HAJA | 28.7° | 37.6° |
| HAJ | CAJ | CAW | HAW | 116.5° | 160.9° |
| HAJA | CAJ | CAW | HAW | 2.2° | 37.6° |
| HAD | CAD | CAB | HAB | 0.4° | 0.1° |
| HAB | CAB | NAO | HNAO | 0.3° | 0.0° |
