KOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | sing | 1.54Å | 1.54Å | |
| CAF | NAG | sing | 1.47Å | 1.49Å | |
| CAE | CAD | sing | 1.51Å | 1.50Å | |
| NAG | CAA | sing | 1.35Å | 1.35Å | |
| NAG | CAC | sing | 1.40Å | 1.39Å | |
| CAA | OAB | doub | 1.21Å | 1.21Å | |
| CAD | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAK | sing | 1.40Å | 1.38Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAA | N1 | sing | 1.35Å | 34.52Å | |
| N1 | C2 | sing | 1.37Å | 0.00Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 0.00Å | Aromatic |
| C1 | N3 | sing | 1.33Å | 0.00Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 0.00Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 0.00Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 0.00Å | |
| C1 | H8 | sing | 1.08Å | 0.00Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | NAG | 104.1° | 105.2° |
| CAF | CAE | CAD | 104.3° | 104.6° |
| CAE | CAF | H2 | 110.8° | 110.3° |
| CAF | CAE | H3 | 110.8° | 110.5° |
| CAE | CAF | H9 | 110.8° | 110.3° |
| CAF | CAE | H10 | 110.7° | 110.4° |
| CAF | NAG | CAA | 119.4° | 125.0° |
| CAF | NAG | CAC | 111.6° | 110.1° |
| NAG | CAF | H2 | 110.8° | 110.3° |
| NAG | CAF | H9 | 110.8° | 110.3° |
| CAE | CAD | CAC | 110.2° | 108.5° |
| CAE | CAD | CAH | 129.8° | 131.0° |
| CAD | CAE | H3 | 110.7° | 110.4° |
| CAD | CAE | H10 | 110.7° | 110.4° |
| CAA | NAG | CAC | 128.9° | 125.0° |
| NAG | CAA | OAB | 124.5° | 120.0° |
| NAG | CAA | N1 | 152.3° | 120.0° |
| NAG | CAC | CAD | 109.6° | 111.6° |
| NAG | CAC | CAK | 129.8° | 129.3° |
| OAB | CAA | N1 | 29.9° | 120.0° |
| CAC | CAD | CAH | 120.0° | 120.5° |
| CAD | CAC | CAK | 120.6° | 119.0° |
| CAD | CAH | CAI | 119.8° | 120.1° |
| CAD | CAH | H7 | 120.1° | 119.9° |
| CAC | CAK | CAJ | 120.0° | 120.3° |
| CAC | CAK | H4 | 120.0° | 119.9° |
| CAH | CAI | CAJ | 119.6° | 119.8° |
| CAH | CAI | H6 | 120.2° | 120.1° |
| CAI | CAH | H7 | 120.1° | 120.0° |
| CAK | CAJ | CAI | 120.0° | 120.3° |
| CAJ | CAK | H4 | 120.0° | 119.8° |
| CAK | CAJ | H5 | 120.0° | 119.9° |
| CAI | CAJ | H5 | 120.0° | 119.9° |
| CAJ | CAI | H6 | 120.2° | 120.1° |
| H2 | CAF | H9 | 109.5° | 110.3° |
| H3 | CAE | H10 | 109.4° | 110.4° |
| CAA | N1 | C2 | 90.0° | 126.9° |
| CAA | N1 | N2 | 90.0° | 126.9° |
| N1 | C2 | C1 | 90.0° | 106.7° |
| C2 | N1 | N2 | 90.0° | 106.2° |
| N1 | C2 | H1 | 90.0° | 126.6° |
| C2 | C1 | N3 | 90.0° | 109.1° |
| C1 | C2 | H1 | 90.0° | 126.7° |
| C2 | C1 | H8 | 90.0° | 125.5° |
| C1 | N3 | N2 | 90.0° | 110.0° |
| N3 | C1 | H8 | 90.0° | 125.5° |
| N3 | N2 | N1 | 90.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | NAG | H2 | 119.1° | 118.9° |
| CAE | CAF | NAG | H9 | 119.1° | 119.0° |
| CAF | CAE | CAD | H3 | 119.2° | 118.9° |
| CAF | CAE | CAD | H10 | 119.2° | 118.8° |
| CAE | CAF | NAG | CAA | 174.8° | 180.0° |
| CAE | CAF | NAG | CAC | 3.3° | 0.3° |
| CAF | CAE | CAD | CAC | 1.1° | 0.2° |
| CAF | CAE | CAD | CAH | 179.2° | 180.0° |
| CAE | CAF | H2 | H9 | 122.5° | 122.2° |
| CAF | CAE | H3 | H10 | 122.4° | 122.4° |
| NAG | CAF | CAE | CAD | 2.5° | 0.1° |
| CAF | NAG | CAA | CAC | 177.7° | 179.7° |
| CAF | NAG | CAA | OAB | 179.3° | 174.6° |
| CAF | NAG | CAC | CAD | 2.8° | 0.5° |
| CAF | NAG | CAC | CAK | 178.1° | 179.7° |
| NAG | CAF | H2 | H9 | 122.5° | 122.1° |
| NAG | CAF | CAE | H3 | 116.7° | 118.8° |
| CAF | NAG | CAA | N1 | 163.5° | 5.6° |
| NAG | CAF | CAE | H10 | 121.7° | 118.8° |
| CAE | CAD | CAC | NAG | 1.0° | 0.4° |
| CAE | CAD | CAC | CAH | 179.8° | 179.8° |
| CAE | CAD | CAC | CAK | 179.8° | 179.7° |
| CAE | CAD | CAH | CAI | 179.7° | 179.2° |
| CAD | CAE | CAF | H2 | 116.6° | 118.9° |
| CAD | CAE | H3 | H10 | 122.4° | 122.3° |
| CAE | CAD | CAH | H7 | 0.3° | 0.1° |
| CAD | CAE | CAF | H9 | 121.6° | 118.9° |
| NAG | CAA | OAB | N1 | 164.0° | 179.7° |
| CAA | NAG | CAC | CAD | 175.1° | 179.8° |
| CAA | NAG | CAC | CAK | 4.0° | 0.0° |
| CAA | NAG | CAF | H2 | 66.1° | 61.1° |
| NAG | CAA | N1 | C2 | 90.0° | 174.7° |
| NAG | CAA | N1 | N2 | 90.0° | 5.6° |
| CAA | NAG | CAF | H9 | 55.6° | 61.1° |
| CAC | NAG | CAA | OAB | 1.6° | 5.0° |
| NAG | CAC | CAD | CAK | 179.2° | 179.8° |
| NAG | CAC | CAD | CAH | 178.8° | 179.7° |
| NAG | CAC | CAK | CAJ | 178.8° | 180.0° |
| CAC | NAG | CAF | H2 | 115.8° | 119.2° |
| NAG | CAC | CAK | H4 | 1.2° | 0.0° |
| CAC | NAG | CAA | N1 | 18.8° | 174.7° |
| CAC | NAG | CAF | H9 | 122.5° | 118.7° |
| OAB | CAA | N1 | C2 | 90.0° | 5.0° |
| OAB | CAA | N1 | N2 | 90.0° | 174.6° |
| CAC | CAD | CAH | CAI | 0.5° | 0.6° |
| CAD | CAC | CAK | CAJ | 0.3° | 0.2° |
| CAC | CAD | CAE | H3 | 118.1° | 119.1° |
| CAD | CAC | CAK | H4 | 179.7° | 179.8° |
| CAC | CAD | CAH | H7 | 179.5° | 179.7° |
| CAC | CAD | CAE | H10 | 120.3° | 118.6° |
| CAH | CAD | CAC | CAK | 0.4° | 0.1° |
| CAD | CAH | CAI | H7 | 180.0° | 179.1° |
| CAD | CAH | CAI | CAJ | 0.5° | 0.8° |
| CAH | CAD | CAE | H3 | 61.6° | 61.1° |
| CAD | CAH | CAI | H6 | 179.6° | 179.7° |
| CAH | CAD | CAE | H10 | 60.0° | 61.2° |
| CAC | CAK | CAJ | H4 | 180.0° | 180.0° |
| CAC | CAK | CAJ | CAI | 0.2° | 0.1° |
| CAC | CAK | CAJ | H5 | 179.8° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.3° | 0.4° |
| CAH | CAI | CAJ | H6 | 180.0° | 179.6° |
| CAH | CAI | CAJ | H5 | 179.7° | 179.5° |
| CAK | CAJ | CAI | H5 | 180.0° | 179.9° |
| CAK | CAJ | CAI | H6 | 179.7° | 180.0° |
| CAI | CAJ | CAK | H4 | 179.8° | 180.0° |
| CAJ | CAI | CAH | H7 | 179.5° | 179.9° |
| H2 | CAF | CAE | H3 | 124.2° | 0.1° |
| H2 | CAF | CAE | H10 | 2.6° | 122.3° |
| H3 | CAE | CAF | H9 | 2.5° | 122.2° |
| H4 | CAK | CAJ | H5 | 0.2° | 0.1° |
| H5 | CAJ | CAI | H6 | 0.3° | 0.1° |
| H6 | CAI | CAH | H7 | 0.4° | 0.6° |
| CAA | N1 | C2 | N2 | 90.0° | 179.7° |
| CAA | N1 | C2 | C1 | 90.0° | 180.0° |
| CAA | N1 | N2 | N3 | 90.0° | 179.8° |
| CAA | N1 | C2 | H1 | 90.0° | 0.1° |
| N1 | C2 | C1 | H1 | 90.0° | 179.9° |
| N1 | C2 | C1 | N3 | 90.0° | 0.0° |
| C2 | N1 | N2 | N3 | 90.0° | 0.5° |
| N1 | C2 | C1 | H8 | 90.0° | 180.0° |
| C2 | C1 | N3 | H8 | 90.0° | 179.9° |
| C2 | C1 | N3 | N2 | 90.0° | 0.3° |
| C1 | C2 | N1 | N2 | 90.0° | 0.3° |
| C1 | N3 | N2 | N1 | 90.0° | 0.5° |
| N3 | C1 | C2 | H1 | 90.0° | 179.9° |
| N2 | N3 | C1 | H8 | 90.0° | 179.7° |
| N2 | N1 | C2 | H1 | 90.0° | 179.8° |
| H1 | C2 | C1 | H8 | 90.0° | 0.0° |
| H9 | CAF | CAE | H10 | 119.2° | 0.2° |
