KE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.49Å | |
| P | OP2 | sing | 1.61Å | 1.57Å | |
| P | OP3 | sing | 1.61Å | 1.48Å | |
| P | OP4 | sing | 1.61Å | 1.58Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| OP4 | C5A | sing | 1.43Å | 1.45Å | |
| C5A | C5 | sing | 1.51Å | 1.49Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.55Å | |
| C4A | N4A | sing | 1.47Å | 1.39Å | |
| C4A | H4A1 | sing | 1.09Å | 1.10Å | |
| C4A | H4A2 | sing | 1.09Å | 1.10Å | |
| N4A | CA | sing | 1.47Å | 1.35Å | |
| N4A | HN4A | sing | 1.01Å | 1.00Å | |
| CA | C | sing | 1.53Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | N5 | sing | 1.47Å | 1.46Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N5 | HN51 | sing | 1.01Å | 1.00Å | |
| N5 | HN52 | sing | 1.01Å | 1.00Å | |
| CB | CG | sing | 1.53Å | 1.55Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.51Å | 1.54Å | |
| CG | HG1 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CD | OE1 | doub | 1.21Å | 1.25Å | |
| CD | OE2 | sing | 1.34Å | 1.26Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 111.1° | 109.5° |
| OP1 | P | OP3 | 123.7° | 109.5° |
| OP1 | P | OP4 | 107.9° | 109.5° |
| OP2 | P | OP3 | 93.7° | 109.4° |
| OP2 | P | OP4 | 109.5° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| OP3 | P | OP4 | 109.8° | 109.4° |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| P | OP4 | C5A | 124.3° | 106.8° |
| OP4 | C5A | C5 | 107.5° | 109.5° |
| OP4 | C5A | H5A1 | 110.6° | 109.5° |
| OP4 | C5A | H5A2 | 110.1° | 109.5° |
| C5 | C5A | H5A1 | 110.6° | 109.5° |
| C5 | C5A | H5A2 | 110.1° | 109.5° |
| C5A | C5 | C6 | 118.0° | 120.4° |
| C5A | C5 | C4 | 121.4° | 120.4° |
| H5A1 | C5A | H5A2 | 108.0° | 109.4° |
| C6 | C5 | C4 | 120.6° | 119.2° |
| C5 | C6 | N1 | 119.6° | 120.9° |
| C5 | C6 | H6 | 120.2° | 119.5° |
| C5 | C4 | C3 | 119.8° | 118.4° |
| C5 | C4 | C4A | 118.5° | 120.8° |
| N1 | C6 | H6 | 120.2° | 119.6° |
| C6 | N1 | C2 | 121.9° | 121.8° |
| N1 | C2 | C2A | 118.3° | 119.7° |
| N1 | C2 | C3 | 119.6° | 120.7° |
| C2A | C2 | C3 | 122.0° | 119.6° |
| C2 | C2A | H2A1 | 109.5° | 109.5° |
| C2 | C2A | H2A2 | 109.5° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.4° |
| C2 | C3 | O3 | 120.3° | 120.5° |
| C2 | C3 | C4 | 118.5° | 119.0° |
| H2A1 | C2A | H2A2 | 109.5° | 109.5° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| O3 | C3 | C4 | 121.2° | 120.5° |
| C3 | O3 | HO3 | 109.5° | 106.9° |
| C3 | C4 | C4A | 121.8° | 120.8° |
| C4 | C4A | N4A | 126.2° | 109.4° |
| C4 | C4A | H4A1 | 100.3° | 109.5° |
| C4 | C4A | H4A2 | 104.2° | 109.5° |
| N4A | C4A | H4A1 | 100.3° | 109.5° |
| N4A | C4A | H4A2 | 104.2° | 109.5° |
| C4A | N4A | CA | 122.8° | 106.7° |
| C4A | N4A | HN4A | 105.2° | 106.7° |
| H4A1 | C4A | H4A2 | 123.8° | 109.5° |
| CA | N4A | HN4A | 105.2° | 106.6° |
| N4A | CA | C | 117.9° | 109.5° |
| N4A | CA | CB | 120.5° | 109.5° |
| N4A | CA | HA | 137.7° | 109.5° |
| C | CA | CB | 121.6° | 109.5° |
| C | CA | HA | 103.8° | 109.5° |
| CA | C | N5 | 111.4° | 109.5° |
| CA | C | H1 | 108.4° | 109.4° |
| CA | C | H2 | 108.8° | 109.5° |
| CB | CA | HA | 19.1° | 109.5° |
| CA | CB | CG | 115.6° | 109.5° |
| CA | CB | HB1 | 106.1° | 109.5° |
| CA | CB | HB2 | 107.5° | 109.5° |
| N5 | C | H1 | 108.4° | 109.5° |
| N5 | C | H2 | 108.8° | 109.5° |
| C | N5 | HN51 | 109.5° | 106.7° |
| C | N5 | HN52 | 109.5° | 106.7° |
| H1 | C | H2 | 110.9° | 109.5° |
| HN51 | N5 | HN52 | 109.5° | 106.7° |
| CG | CB | HB1 | 106.0° | 109.5° |
| CG | CB | HB2 | 107.5° | 109.4° |
| CB | CG | CD | 114.2° | 109.5° |
| CB | CG | HG1 | 106.8° | 109.5° |
| CB | CG | HG2 | 107.9° | 109.4° |
| HB1 | CB | HB2 | 114.4° | 109.5° |
| CD | CG | HG1 | 106.8° | 109.5° |
| CD | CG | HG2 | 107.9° | 109.5° |
| CG | CD | OE1 | 118.1° | 120.0° |
| CG | CD | OE2 | 120.0° | 120.0° |
| HG1 | CG | HG2 | 113.3° | 109.4° |
| OE1 | CD | OE2 | 121.9° | 120.0° |
| CD | OE2 | HOE2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 128.4° | 120.0° |
| OP1 | P | OP2 | OP4 | 119.1° | 120.0° |
| OP1 | P | OP3 | OP4 | 129.3° | 120.0° |
| OP1 | P | OP2 | HOP2 | 42.3° | 180.0° |
| OP1 | P | OP3 | HOP3 | 113.6° | 60.0° |
| OP1 | P | OP4 | C5A | 179.4° | 55.0° |
| OP2 | P | OP3 | OP4 | 112.2° | 120.0° |
| OP2 | P | OP3 | HOP3 | 127.9° | 60.1° |
| OP2 | P | OP4 | C5A | 58.4° | 65.0° |
| OP3 | P | OP2 | HOP2 | 86.1° | 60.0° |
| OP3 | P | OP4 | C5A | 43.1° | 175.0° |
| OP4 | P | OP2 | HOP2 | 161.4° | 59.9° |
| OP4 | P | OP3 | HOP3 | 15.7° | 180.0° |
| P | OP4 | C5A | C5 | 165.5° | 180.0° |
| P | OP4 | C5A | H5A1 | 73.8° | 60.0° |
| P | OP4 | C5A | H5A2 | 45.5° | 59.9° |
| OP4 | C5A | C5 | H5A1 | 120.8° | 120.0° |
| OP4 | C5A | C5 | H5A2 | 120.0° | 120.0° |
| OP4 | C5A | H5A1 | H5A2 | 120.6° | 120.0° |
| OP4 | C5A | C5 | C6 | 106.6° | 0.1° |
| OP4 | C5A | C5 | C4 | 73.4° | 179.9° |
| C5 | C5A | H5A1 | H5A2 | 120.5° | 120.1° |
| C5A | C5 | C6 | C4 | 180.0° | 180.0° |
| C5A | C5 | C6 | N1 | 179.9° | 180.0° |
| C5A | C5 | C6 | H6 | 0.1° | 0.0° |
| C5A | C5 | C4 | C3 | 180.0° | 179.8° |
| C5A | C5 | C4 | C4A | 0.0° | 0.0° |
| H5A1 | C5A | C5 | C6 | 14.2° | 120.0° |
| H5A1 | C5A | C5 | C4 | 165.8° | 60.0° |
| H5A2 | C5A | C5 | C6 | 133.4° | 120.0° |
| H5A2 | C5A | C5 | C4 | 46.6° | 60.0° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C6 | C5 | C4 | C4A | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C5 | C4 | C3 | O3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C4A | 180.0° | 179.8° |
| C5 | C4 | C4A | N4A | 179.5° | 90.0° |
| C5 | C4 | C4A | H4A1 | 69.5° | 150.0° |
| C5 | C4 | C4A | H4A2 | 59.6° | 30.0° |
| C6 | N1 | C2 | C2A | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.3° |
| H6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C2 | C2A | C3 | 179.8° | 179.7° |
| N1 | C2 | C2A | H2A1 | 41.8° | 90.0° |
| N1 | C2 | C2A | H2A2 | 161.8° | 150.0° |
| N1 | C2 | C2A | H2A3 | 78.2° | 30.0° |
| N1 | C2 | C3 | O3 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 119.9° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 119.9° |
| C2A | C2 | C3 | O3 | 0.1° | 0.2° |
| C2A | C2 | C3 | C4 | 179.8° | 179.8° |
| C3 | C2 | C2A | H2A1 | 138.1° | 90.3° |
| C3 | C2 | C2A | H2A2 | 18.1° | 29.8° |
| C3 | C2 | C2A | H2A3 | 101.9° | 149.7° |
| C2 | C3 | O3 | C4 | 179.9° | 179.5° |
| C2 | C3 | O3 | HO3 | 36.3° | 90.5° |
| C2 | C3 | C4 | C4A | 179.9° | 179.7° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| O3 | C3 | C4 | C4A | 0.0° | 0.2° |
| C4 | C3 | O3 | HO3 | 143.6° | 90.0° |
| C3 | C4 | C4A | N4A | 0.5° | 89.8° |
| C3 | C4 | C4A | H4A1 | 110.5° | 30.2° |
| C3 | C4 | C4A | H4A2 | 120.5° | 150.2° |
| C4 | C4A | N4A | H4A1 | 111.0° | 120.0° |
| C4 | C4A | N4A | H4A2 | 120.0° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 115.0° | 120.0° |
| C4 | C4A | N4A | CA | 170.1° | 173.5° |
| C4 | C4A | N4A | HN4A | 50.1° | 72.8° |
| N4A | C4A | H4A1 | H4A2 | 114.9° | 120.0° |
| C4A | N4A | CA | HN4A | 120.0° | 113.8° |
| C4A | N4A | CA | C | 179.1° | 65.2° |
| C4A | N4A | CA | CB | 0.6° | 54.9° |
| C4A | N4A | CA | HA | 11.5° | 174.8° |
| H4A1 | C4A | N4A | CA | 59.1° | 53.5° |
| H4A1 | C4A | N4A | HN4A | 60.9° | 167.2° |
| H4A2 | C4A | N4A | CA | 69.9° | 66.5° |
| H4A2 | C4A | N4A | HN4A | 170.1° | 47.2° |
| N4A | CA | C | CB | 179.7° | 120.0° |
| N4A | CA | C | HA | 172.7° | 120.0° |
| N4A | CA | CB | HA | 157.1° | 120.0° |
| N4A | CA | C | N5 | 38.6° | 55.9° |
| N4A | CA | C | H1 | 157.8° | 64.1° |
| N4A | CA | C | H2 | 81.5° | 175.9° |
| N4A | CA | CB | CG | 173.8° | 63.4° |
| N4A | CA | CB | HB1 | 69.1° | 176.6° |
| N4A | CA | CB | HB2 | 53.7° | 56.6° |
| HN4A | N4A | CA | C | 60.9° | 179.0° |
| HN4A | N4A | CA | CB | 119.4° | 58.9° |
| HN4A | N4A | CA | HA | 108.5° | 61.1° |
| C | CA | CB | HA | 23.2° | 120.0° |
| CA | C | N5 | H1 | 119.2° | 119.9° |
| CA | C | N5 | H2 | 120.0° | 120.0° |
| CA | C | H1 | H2 | 119.5° | 120.0° |
| CA | C | N5 | HN51 | 144.6° | 65.4° |
| CA | C | N5 | HN52 | 95.4° | 179.2° |
| C | CA | CB | CG | 6.0° | 176.6° |
| C | CA | CB | HB1 | 111.2° | 56.6° |
| C | CA | CB | HB2 | 126.0° | 63.4° |
| CB | CA | C | N5 | 141.7° | 175.9° |
| CB | CA | C | H1 | 22.5° | 55.9° |
| CB | CA | C | H2 | 98.3° | 64.0° |
| CA | CB | CG | HB1 | 117.2° | 120.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB2 | 118.3° | 120.0° |
| CA | CB | CG | CD | 115.2° | 180.0° |
| CA | CB | CG | HG1 | 126.9° | 59.9° |
| CA | CB | CG | HG2 | 4.7° | 60.0° |
| HA | CA | C | N5 | 134.1° | 64.1° |
| HA | CA | C | H1 | 14.9° | 175.9° |
| HA | CA | C | H2 | 105.9° | 55.9° |
| HA | CA | CB | CG | 29.1° | 56.6° |
| HA | CA | CB | HB1 | 88.1° | 63.4° |
| HA | CA | CB | HB2 | 149.1° | 176.6° |
| N5 | C | H1 | H2 | 119.5° | 120.1° |
| C | N5 | HN51 | HN52 | 120.0° | 113.8° |
| H1 | C | N5 | HN51 | 25.4° | 54.5° |
| H1 | C | N5 | HN52 | 145.4° | 59.2° |
| H2 | C | N5 | HN51 | 95.4° | 174.6° |
| H2 | C | N5 | HN52 | 24.6° | 60.8° |
| CG | CB | HB1 | HB2 | 118.3° | 120.0° |
| CB | CG | CD | HG1 | 117.9° | 120.1° |
| CB | CG | CD | HG2 | 120.0° | 119.9° |
| CB | CG | HG1 | HG2 | 118.7° | 119.9° |
| CB | CG | CD | OE1 | 178.3° | 0.1° |
| CB | CG | CD | OE2 | 1.6° | 180.0° |
| HB1 | CB | CG | CD | 2.0° | 60.0° |
| HB1 | CB | CG | HG1 | 115.9° | 180.0° |
| HB1 | CB | CG | HG2 | 121.9° | 60.0° |
| HB2 | CB | CG | CD | 124.7° | 60.0° |
| HB2 | CB | CG | HG1 | 6.8° | 60.1° |
| HB2 | CB | CG | HG2 | 115.3° | 180.0° |
| CD | CG | HG1 | HG2 | 118.6° | 120.0° |
| CG | CD | OE1 | OE2 | 179.9° | 180.0° |
| CG | CD | OE2 | HOE2 | 179.9° | 180.0° |
| HG1 | CG | CD | OE1 | 63.8° | 120.0° |
| HG1 | CG | CD | OE2 | 116.3° | 60.0° |
| HG2 | CG | CD | OE1 | 58.3° | 120.0° |
| HG2 | CG | CD | OE2 | 121.6° | 60.0° |
| OE1 | CD | OE2 | HOE2 | 0.0° | 0.0° |
