2CK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | CAF | sing | 1.51Å | 1.42Å | |
| CAJ | CAG | sing | 1.51Å | 1.42Å | |
| CAF | CAE | sing | 1.53Å | 1.55Å | |
| CAG | NAH | sing | 1.47Å | 1.48Å | |
| CAE | NAH | sing | 1.47Å | 1.47Å | |
| CAE | H1 | sing | 1.09Å | 1.10Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.08Å | 1.08Å | |
| CAD | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| NAH | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAC | 119.7° | 119.9° |
| CAA | CAB | CAD | 119.5° | 119.8° |
| CAB | CAA | H6 | 120.2° | 120.0° |
| CAA | CAB | H7 | 120.3° | 120.1° |
| CAA | CAC | CAI | 121.7° | 120.4° |
| CAA | CAC | H5 | 119.2° | 119.8° |
| CAC | CAA | H6 | 120.1° | 120.1° |
| CAB | CAD | CAJ | 120.4° | 120.4° |
| CAD | CAB | H7 | 120.3° | 120.1° |
| CAB | CAD | H8 | 119.8° | 119.8° |
| CAC | CAI | CAJ | 119.2° | 119.8° |
| CAC | CAI | CAF | 117.2° | 118.5° |
| CAI | CAC | H5 | 119.2° | 119.8° |
| CAD | CAJ | CAI | 119.5° | 119.8° |
| CAD | CAJ | CAG | 119.8° | 118.4° |
| CAJ | CAD | H8 | 119.8° | 119.8° |
| CAJ | CAI | CAF | 123.5° | 121.7° |
| CAI | CAJ | CAG | 120.7° | 121.8° |
| CAI | CAF | CAE | 113.5° | 110.0° |
| CAI | CAF | H3 | 108.5° | 109.4° |
| CAI | CAF | H4 | 108.4° | 109.4° |
| CAJ | CAG | NAH | 113.1° | 110.5° |
| CAJ | CAG | H9 | 108.6° | 109.3° |
| CAJ | CAG | H10 | 108.6° | 109.3° |
| CAF | CAE | NAH | 112.9° | 108.5° |
| CAF | CAE | H1 | 108.6° | 109.6° |
| CAF | CAE | H2 | 108.6° | 109.8° |
| CAE | CAF | H3 | 108.5° | 109.3° |
| CAE | CAF | H4 | 108.5° | 109.4° |
| CAG | NAH | CAE | 111.1° | 110.3° |
| NAH | CAG | H9 | 108.6° | 109.3° |
| NAH | CAG | H10 | 108.5° | 109.3° |
| CAG | NAH | H11 | 109.0° | 111.0° |
| NAH | CAE | H1 | 108.6° | 109.6° |
| NAH | CAE | H2 | 108.6° | 109.6° |
| CAE | NAH | H11 | 109.1° | 111.0° |
| H1 | CAE | H2 | 109.5° | 109.7° |
| H3 | CAF | H4 | 109.5° | 109.4° |
| H9 | CAG | H10 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAC | H6 | 180.0° | 179.9° |
| CAA | CAB | CAD | H7 | 180.0° | 180.0° |
| CAB | CAA | CAC | CAI | 0.4° | 0.0° |
| CAA | CAB | CAD | CAJ | 1.4° | 0.0° |
| CAB | CAA | CAC | H5 | 179.6° | 180.0° |
| CAA | CAB | CAD | H8 | 178.5° | 180.0° |
| CAC | CAA | CAB | CAD | 1.1° | 0.1° |
| CAA | CAC | CAI | H5 | 180.0° | 179.9° |
| CAA | CAC | CAI | CAJ | 0.1° | 0.2° |
| CAA | CAC | CAI | CAF | 179.9° | 179.7° |
| CAC | CAA | CAB | H7 | 178.9° | 180.0° |
| CAB | CAD | CAJ | H8 | 180.0° | 179.9° |
| CAB | CAD | CAJ | CAI | 1.0° | 0.2° |
| CAB | CAD | CAJ | CAG | 180.0° | 179.5° |
| CAD | CAB | CAA | H6 | 178.9° | 179.9° |
| CAC | CAI | CAJ | CAD | 0.3° | 0.3° |
| CAC | CAI | CAJ | CAF | 179.8° | 180.0° |
| CAC | CAI | CAJ | CAG | 179.2° | 179.4° |
| CAC | CAI | CAF | CAE | 176.2° | 163.0° |
| CAC | CAI | CAF | H3 | 63.2° | 42.9° |
| CAC | CAI | CAF | H4 | 55.6° | 76.9° |
| CAI | CAC | CAA | H6 | 179.6° | 180.0° |
| CAD | CAJ | CAI | CAG | 178.9° | 179.7° |
| CAD | CAJ | CAI | CAF | 179.6° | 179.6° |
| CAD | CAJ | CAG | NAH | 155.9° | 162.6° |
| CAJ | CAD | CAB | H7 | 178.6° | 179.9° |
| CAD | CAJ | CAG | H9 | 83.5° | 77.0° |
| CAD | CAJ | CAG | H10 | 35.4° | 42.3° |
| CAJ | CAI | CAF | CAE | 3.6° | 17.1° |
| CAI | CAJ | CAG | NAH | 25.2° | 17.6° |
| CAJ | CAI | CAF | H3 | 117.0° | 137.2° |
| CAJ | CAI | CAF | H4 | 124.2° | 103.1° |
| CAJ | CAI | CAC | H5 | 180.0° | 179.8° |
| CAI | CAJ | CAD | H8 | 179.0° | 179.8° |
| CAI | CAJ | CAG | H9 | 95.4° | 102.7° |
| CAI | CAJ | CAG | H10 | 145.7° | 137.9° |
| CAF | CAI | CAJ | CAG | 0.6° | 0.6° |
| CAI | CAF | CAE | H3 | 120.6° | 120.1° |
| CAI | CAF | CAE | H4 | 120.6° | 120.1° |
| CAI | CAF | CAE | NAH | 31.4° | 50.5° |
| CAI | CAF | CAE | H1 | 151.9° | 170.1° |
| CAI | CAF | CAE | H2 | 89.1° | 69.3° |
| CAI | CAF | H3 | H4 | 118.2° | 119.8° |
| CAF | CAI | CAC | H5 | 0.1° | 0.2° |
| CAJ | CAG | NAH | H9 | 120.6° | 120.3° |
| CAJ | CAG | NAH | H10 | 120.5° | 120.3° |
| CAJ | CAG | NAH | CAE | 52.7° | 52.6° |
| CAG | CAJ | CAD | H8 | 0.0° | 0.4° |
| CAJ | CAG | H9 | H10 | 118.4° | 119.4° |
| CAJ | CAG | NAH | H11 | 172.9° | 176.0° |
| CAF | CAE | NAH | CAG | 56.1° | 71.3° |
| CAF | CAE | NAH | H1 | 120.5° | 119.7° |
| CAF | CAE | NAH | H2 | 120.5° | 119.9° |
| CAF | CAE | H1 | H2 | 118.5° | 120.6° |
| CAE | CAF | H3 | H4 | 118.2° | 119.8° |
| CAF | CAE | NAH | H11 | 176.3° | 165.3° |
| CAG | NAH | CAE | H11 | 120.2° | 123.4° |
| CAG | NAH | CAE | H1 | 176.5° | 169.1° |
| CAG | NAH | CAE | H2 | 64.5° | 48.6° |
| NAH | CAG | H9 | H10 | 118.3° | 119.5° |
| NAH | CAE | H1 | H2 | 118.5° | 120.4° |
| NAH | CAE | CAF | H3 | 89.2° | 170.6° |
| NAH | CAE | CAF | H4 | 152.0° | 69.7° |
| CAE | NAH | CAG | H9 | 67.9° | 67.8° |
| CAE | NAH | CAG | H10 | 173.2° | 172.9° |
| H1 | CAE | CAF | H3 | 31.3° | 69.8° |
| H1 | CAE | CAF | H4 | 87.5° | 50.0° |
| H1 | CAE | NAH | H11 | 63.2° | 45.7° |
| H2 | CAE | CAF | H3 | 150.3° | 50.8° |
| H2 | CAE | CAF | H4 | 31.5° | 170.6° |
| H2 | CAE | NAH | H11 | 55.8° | 74.8° |
| H5 | CAC | CAA | H6 | 0.4° | 0.1° |
| H6 | CAA | CAB | H7 | 1.1° | 0.1° |
| H7 | CAB | CAD | H8 | 1.5° | 0.0° |
| H9 | CAG | NAH | H11 | 52.4° | 55.7° |
| H10 | CAG | NAH | H11 | 66.6° | 63.7° |
