KFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | OAQ | sing | 1.43Å | 1.44Å | |
| CAL | CAS | sing | 1.51Å | 1.44Å | |
| CAL | C8 | sing | 1.51Å | 1.54Å | |
| CAJ | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAA | CAF | sing | 1.51Å | 1.53Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| OAQ | CAV | sing | 1.36Å | 1.37Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| CAV | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.34Å | |
| CAF | CAG | doub | 1.31Å | 1.52Å | |
| CAI | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | OAR | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.41Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| CAG | CAK | sing | 1.51Å | 1.54Å | |
| CAD | OAR | sing | 1.43Å | 1.43Å | |
| CAU | OAP | sing | 1.36Å | 1.37Å | |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAK | sing | 1.46Å | 1.49Å | |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| CAB | OAP | sing | 1.43Å | 1.42Å | |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAB | H16 | sing | 1.09Å | 1.10Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAD | H18 | sing | 1.09Å | 1.10Å | |
| CAD | H19 | sing | 1.09Å | 1.10Å | |
| CAD | H20 | sing | 1.09Å | 1.10Å | |
| CAC | H21 | sing | 1.09Å | 1.10Å | |
| CAC | H22 | sing | 1.09Å | 1.10Å | |
| CAC | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | OAQ | CAV | 114.2° | 117.0° |
| OAQ | CAC | H21 | 109.5° | 109.5° |
| OAQ | CAC | H22 | 109.4° | 109.5° |
| OAQ | CAC | H23 | 109.5° | 109.5° |
| CAS | CAL | C8 | 114.7° | 109.5° |
| CAL | CAS | CAJ | 118.6° | 120.0° |
| CAL | CAS | CAI | 122.0° | 119.9° |
| CAS | CAL | H11 | 108.1° | 109.5° |
| CAS | CAL | H12 | 108.1° | 109.4° |
| CAL | C8 | N7 | 125.4° | 125.0° |
| CAL | C8 | N9 | 124.5° | 125.0° |
| C8 | CAL | H11 | 108.2° | 109.4° |
| C8 | CAL | H12 | 108.2° | 109.5° |
| CAS | CAJ | CAV | 120.2° | 120.2° |
| CAJ | CAS | CAI | 119.4° | 120.1° |
| CAS | CAJ | H13 | 119.9° | 119.9° |
| CAJ | CAV | OAQ | 124.3° | 120.1° |
| CAJ | CAV | CAX | 120.2° | 119.9° |
| CAV | CAJ | H13 | 119.9° | 119.9° |
| CAS | CAI | CAU | 119.9° | 120.2° |
| CAS | CAI | H14 | 120.1° | 119.9° |
| CAA | CAF | CAG | 116.4° | 120.0° |
| CAF | CAA | H1 | 109.5° | 109.5° |
| CAF | CAA | H2 | 109.5° | 109.5° |
| CAF | CAA | H3 | 109.5° | 109.5° |
| CAA | CAF | H4 | 121.8° | 120.0° |
| C8 | N7 | C5 | 106.9° | 109.5° |
| N7 | C8 | N9 | 110.1° | 109.9° |
| N7 | C5 | C6 | 134.6° | 134.7° |
| N7 | C5 | C4 | 106.9° | 107.1° |
| OAQ | CAV | CAX | 115.5° | 120.0° |
| C8 | N9 | C4 | 107.1° | 107.5° |
| C8 | N9 | CAK | 128.6° | 126.3° |
| CAV | CAX | CAU | 120.7° | 119.8° |
| CAV | CAX | OAR | 117.0° | 120.1° |
| N6 | C6 | C5 | 121.0° | 120.8° |
| N6 | C6 | N1 | 119.1° | 120.8° |
| C6 | N6 | H9 | 109.5° | 120.0° |
| C6 | N6 | H10 | 109.5° | 120.0° |
| CAF | CAG | CAK | 115.2° | 120.0° |
| CAG | CAF | H4 | 121.8° | 120.0° |
| CAF | CAG | H5 | 122.4° | 120.1° |
| CAI | CAU | CAX | 119.7° | 119.9° |
| CAI | CAU | OAP | 123.4° | 120.1° |
| CAU | CAI | H14 | 120.1° | 119.9° |
| CAU | CAX | OAR | 122.3° | 120.1° |
| CAX | CAU | OAP | 116.9° | 120.0° |
| CAX | OAR | CAD | 114.3° | 117.0° |
| C6 | C5 | C4 | 118.5° | 118.2° |
| C5 | C6 | N1 | 119.8° | 118.4° |
| C5 | C4 | N9 | 108.9° | 106.0° |
| C5 | C4 | N3 | 123.4° | 119.1° |
| CAG | CAK | N9 | 107.5° | 109.5° |
| CAK | CAG | H5 | 122.4° | 120.0° |
| CAG | CAK | H6 | 110.0° | 109.4° |
| CAG | CAK | H7 | 110.0° | 109.4° |
| OAR | CAD | H18 | 109.5° | 109.4° |
| OAR | CAD | H19 | 109.5° | 109.5° |
| OAR | CAD | H20 | 109.5° | 109.4° |
| CAU | OAP | CAB | 114.8° | 117.0° |
| C4 | N9 | CAK | 124.3° | 126.3° |
| N9 | C4 | N3 | 127.7° | 134.9° |
| N9 | CAK | H6 | 110.0° | 109.5° |
| N9 | CAK | H7 | 110.0° | 109.5° |
| C6 | N1 | C2 | 121.7° | 121.2° |
| C4 | N3 | C2 | 117.9° | 120.6° |
| OAP | CAB | H15 | 109.5° | 109.5° |
| OAP | CAB | H16 | 109.5° | 109.4° |
| OAP | CAB | H17 | 109.5° | 109.5° |
| N1 | C2 | N3 | 118.7° | 122.5° |
| N1 | C2 | H8 | 120.7° | 118.8° |
| N3 | C2 | H8 | 120.6° | 118.7° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.4° |
| H6 | CAK | H7 | 109.5° | 109.4° |
| H9 | N6 | H10 | 109.5° | 120.0° |
| H11 | CAL | H12 | 109.5° | 109.5° |
| H15 | CAB | H16 | 109.5° | 109.4° |
| H15 | CAB | H17 | 109.5° | 109.5° |
| H16 | CAB | H17 | 109.5° | 109.5° |
| H18 | CAD | H19 | 109.5° | 109.5° |
| H18 | CAD | H20 | 109.5° | 109.5° |
| H19 | CAD | H20 | 109.5° | 109.5° |
| H21 | CAC | H22 | 109.4° | 109.5° |
| H21 | CAC | H23 | 109.5° | 109.5° |
| H22 | CAC | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | OAQ | CAV | CAJ | 4.9° | 0.0° |
| CAC | OAQ | CAV | CAX | 174.4° | 180.0° |
| OAQ | CAC | H21 | H22 | 120.0° | 120.0° |
| OAQ | CAC | H21 | H23 | 120.0° | 120.0° |
| OAQ | CAC | H22 | H23 | 120.0° | 120.0° |
| CAS | CAL | C8 | H11 | 120.7° | 120.0° |
| CAS | CAL | C8 | H12 | 120.7° | 120.0° |
| CAL | CAS | CAJ | CAI | 179.1° | 179.7° |
| CAL | CAS | CAJ | CAV | 179.2° | 180.0° |
| CAS | CAL | C8 | N7 | 124.2° | 90.3° |
| CAS | CAL | C8 | N9 | 57.4° | 89.9° |
| CAL | CAS | CAI | CAU | 179.0° | 179.9° |
| CAS | CAL | H11 | H12 | 117.6° | 120.0° |
| CAL | CAS | CAJ | H13 | 0.8° | 0.1° |
| CAL | CAS | CAI | H14 | 1.0° | 0.0° |
| C8 | CAL | CAS | CAJ | 135.3° | 89.7° |
| C8 | CAL | CAS | CAI | 45.6° | 90.0° |
| CAL | C8 | N7 | N9 | 178.6° | 179.7° |
| CAL | C8 | N7 | C5 | 179.2° | 179.8° |
| CAL | C8 | N9 | C4 | 179.4° | 179.9° |
| CAL | C8 | N9 | CAK | 1.2° | 0.2° |
| C8 | CAL | H11 | H12 | 117.6° | 120.0° |
| CAS | CAJ | CAV | H13 | 180.0° | 180.0° |
| CAS | CAJ | CAV | OAQ | 179.8° | 179.9° |
| CAS | CAJ | CAV | CAX | 0.5° | 0.0° |
| CAJ | CAS | CAI | CAU | 0.1° | 0.2° |
| CAJ | CAS | CAL | H11 | 103.9° | 150.3° |
| CAJ | CAS | CAL | H12 | 14.5° | 30.3° |
| CAJ | CAS | CAI | H14 | 180.0° | 179.7° |
| CAV | CAJ | CAS | CAI | 0.1° | 0.3° |
| CAJ | CAV | OAQ | CAX | 179.3° | 180.0° |
| CAJ | CAV | CAX | CAU | 0.8° | 0.3° |
| CAJ | CAV | CAX | OAR | 178.8° | 180.0° |
| CAS | CAI | CAU | H14 | 180.0° | 179.9° |
| CAS | CAI | CAU | CAX | 0.2° | 0.1° |
| CAS | CAI | CAU | OAP | 179.2° | 180.0° |
| CAI | CAS | CAL | H11 | 75.1° | 30.0° |
| CAI | CAS | CAL | H12 | 166.4° | 150.0° |
| CAI | CAS | CAJ | H13 | 179.9° | 179.8° |
| CAA | CAF | CAG | H4 | 180.0° | 179.9° |
| CAA | CAF | CAG | CAK | 179.3° | 180.0° |
| CAF | CAA | H1 | H2 | 120.0° | 120.0° |
| CAF | CAA | H1 | H3 | 120.0° | 120.0° |
| CAF | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAF | CAG | H5 | 0.6° | 0.0° |
| C8 | N7 | C5 | C6 | 179.3° | 180.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.1° |
| N7 | C8 | N9 | C4 | 0.8° | 0.2° |
| N7 | C8 | N9 | CAK | 179.8° | 180.0° |
| N7 | C8 | CAL | H11 | 3.5° | 29.7° |
| N7 | C8 | CAL | H12 | 115.0° | 149.7° |
| C5 | N7 | C8 | N9 | 0.6° | 0.1° |
| N7 | C5 | C6 | N6 | 0.1° | 0.1° |
| N7 | C5 | C6 | C4 | 179.0° | 179.9° |
| N7 | C5 | C4 | N9 | 0.3° | 0.2° |
| N7 | C5 | C6 | N1 | 178.7° | 180.0° |
| N7 | C5 | C4 | N3 | 179.2° | 180.0° |
| OAQ | CAV | CAX | CAU | 179.9° | 179.8° |
| OAQ | CAV | CAX | OAR | 1.9° | 0.1° |
| OAQ | CAV | CAJ | H13 | 0.2° | 0.0° |
| CAV | OAQ | CAC | H21 | 180.0° | 60.0° |
| CAV | OAQ | CAC | H22 | 60.0° | 60.0° |
| CAV | OAQ | CAC | H23 | 60.0° | 180.0° |
| C8 | N9 | C4 | C5 | 0.6° | 0.2° |
| C8 | N9 | CAK | CAG | 80.9° | 89.9° |
| C8 | N9 | C4 | CAK | 179.4° | 179.9° |
| C8 | N9 | C4 | N3 | 178.8° | 180.0° |
| C8 | N9 | CAK | H6 | 159.5° | 30.1° |
| C8 | N9 | CAK | H7 | 38.8° | 150.1° |
| N9 | C8 | CAL | H11 | 178.2° | 150.0° |
| N9 | C8 | CAL | H12 | 63.3° | 30.0° |
| CAV | CAX | CAU | CAI | 0.6° | 0.3° |
| CAV | CAX | CAU | OAR | 177.9° | 179.7° |
| CAV | CAX | OAR | CAD | 121.1° | 90.2° |
| CAV | CAX | CAU | OAP | 178.8° | 179.8° |
| CAX | CAV | CAJ | H13 | 179.5° | 180.0° |
| N6 | C6 | C5 | N1 | 178.8° | 179.9° |
| N6 | C6 | C5 | C4 | 178.9° | 180.0° |
| N6 | C6 | N1 | C2 | 179.7° | 180.0° |
| C6 | N6 | H9 | H10 | 120.0° | 180.0° |
| CAF | CAG | CAK | H5 | 180.0° | 179.9° |
| CAF | CAG | CAK | N9 | 125.4° | 125.0° |
| CAG | CAF | CAA | H1 | 180.0° | 60.0° |
| CAG | CAF | CAA | H2 | 60.0° | 180.0° |
| CAG | CAF | CAA | H3 | 60.0° | 60.0° |
| CAF | CAG | CAK | H6 | 114.9° | 115.0° |
| CAF | CAG | CAK | H7 | 5.7° | 4.9° |
| CAI | CAU | CAX | OAP | 179.5° | 179.9° |
| CAI | CAU | CAX | OAR | 178.5° | 180.0° |
| CAI | CAU | OAP | CAB | 17.6° | 0.0° |
| CAU | CAX | OAR | CAD | 60.9° | 90.1° |
| CAX | CAU | OAP | CAB | 163.0° | 179.9° |
| CAX | CAU | CAI | H14 | 179.8° | 180.0° |
| OAR | CAX | CAU | OAP | 0.9° | 0.0° |
| CAX | OAR | CAD | H18 | 180.0° | 60.0° |
| CAX | OAR | CAD | H19 | 60.0° | 60.0° |
| CAX | OAR | CAD | H20 | 60.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.0° | 179.8° |
| C6 | C5 | C4 | N3 | 1.6° | 0.0° |
| C5 | C6 | N1 | C2 | 1.4° | 0.0° |
| C5 | C6 | N6 | H9 | 178.8° | 0.1° |
| C5 | C6 | N6 | H10 | 58.8° | 180.0° |
| C5 | C4 | N9 | N3 | 179.4° | 179.8° |
| C5 | C4 | N9 | CAK | 179.9° | 179.9° |
| C4 | C5 | C6 | N1 | 2.3° | 0.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| CAG | CAK | N9 | C4 | 99.8° | 90.2° |
| CAG | CAK | N9 | H6 | 119.7° | 120.0° |
| CAG | CAK | N9 | H7 | 119.7° | 120.0° |
| CAK | CAG | CAF | H4 | 0.7° | 0.1° |
| CAG | CAK | H6 | H7 | 120.9° | 119.9° |
| OAR | CAD | H18 | H19 | 120.0° | 120.0° |
| OAR | CAD | H18 | H20 | 120.0° | 120.0° |
| OAR | CAD | H19 | H20 | 120.0° | 120.0° |
| OAP | CAU | CAI | H14 | 0.8° | 0.1° |
| CAU | OAP | CAB | H15 | 180.0° | 180.0° |
| CAU | OAP | CAB | H16 | 60.0° | 60.0° |
| CAU | OAP | CAB | H17 | 60.0° | 60.0° |
| N9 | C4 | N3 | C2 | 179.2° | 179.7° |
| C4 | N9 | CAK | H6 | 19.8° | 149.8° |
| C4 | N9 | CAK | H7 | 140.5° | 29.8° |
| CAK | N9 | C4 | N3 | 0.6° | 0.1° |
| N9 | CAK | CAG | H5 | 54.6° | 55.0° |
| N9 | CAK | H6 | H7 | 120.9° | 120.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H8 | 179.7° | 180.0° |
| N1 | C6 | N6 | H9 | 0.0° | 180.0° |
| N1 | C6 | N6 | H10 | 120.0° | 0.1° |
| C4 | N3 | C2 | N1 | 1.1° | 0.0° |
| C4 | N3 | C2 | H8 | 178.9° | 180.0° |
| OAP | CAB | H15 | H16 | 120.0° | 119.9° |
| OAP | CAB | H15 | H17 | 120.0° | 120.0° |
| OAP | CAB | H16 | H17 | 120.0° | 120.0° |
| N1 | C2 | N3 | H8 | 180.0° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAF | H4 | 0.0° | 120.0° |
| H2 | CAA | CAF | H4 | 120.0° | 0.0° |
| H3 | CAA | CAF | H4 | 120.0° | 119.9° |
| H4 | CAF | CAG | H5 | 179.4° | 180.0° |
| H5 | CAG | CAK | H6 | 65.1° | 65.1° |
| H5 | CAG | CAK | H7 | 174.3° | 175.0° |
| H15 | CAB | H16 | H17 | 120.0° | 120.0° |
| H18 | CAD | H19 | H20 | 120.0° | 120.0° |
| H21 | CAC | H22 | H23 | 120.0° | 120.0° |
