POI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM | CT | sing | 1.51Å | 1.53Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CM | HM3 | sing | 1.09Å | 1.11Å | |
| CT | OT | doub | 1.21Å | 1.23Å | |
| CT | N | sing | 1.35Å | 1.37Å | |
| N | CA | sing | 1.47Å | 1.55Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| C | OA | sing | 1.34Å | 1.25Å | |
| C | OB | doub | 1.21Å | 1.27Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.49Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD | sing | 1.53Å | 1.51Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CD | N4 | sing | 1.47Å | 1.36Å | |
| CD | HD1 | sing | 1.09Å | 1.12Å | |
| CD | HD2 | sing | 1.09Å | 1.11Å | |
| N4 | C4A | sing | 1.47Å | 1.35Å | |
| N4 | HN4 | sing | 1.01Å | 1.02Å | |
| C4A | C4 | sing | 1.51Å | 1.38Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.49Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | C2A | sing | 1.51Å | 1.54Å | |
| C2 | N1 | sing | 1.32Å | 1.41Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| N1 | C6 | doub | 1.32Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C5A | sing | 1.51Å | 1.57Å | |
| C5A | OP4 | sing | 1.43Å | 1.45Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.53Å | |
| P | OP3 | sing | 1.61Å | 1.53Å | |
| P | OP4 | sing | 1.61Å | 1.66Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CT | CM | HM1 | 121.9° | 109.5° |
| CT | CM | HM2 | 107.8° | 109.5° |
| CT | CM | HM3 | 107.8° | 109.5° |
| CM | CT | OT | 121.9° | 120.0° |
| CM | CT | N | 117.4° | 119.9° |
| HM1 | CM | HM2 | 107.8° | 109.5° |
| HM1 | CM | HM3 | 107.9° | 109.4° |
| HM2 | CM | HM3 | 102.0° | 109.4° |
| OT | CT | N | 120.8° | 120.0° |
| CT | N | CA | 121.3° | 120.0° |
| CT | N | HN | 113.1° | 120.1° |
| CA | N | HN | 125.6° | 120.0° |
| N | CA | C | 111.5° | 109.4° |
| N | CA | CB | 108.4° | 109.5° |
| N | CA | HA | 109.6° | 109.5° |
| C | CA | CB | 111.8° | 109.4° |
| C | CA | HA | 106.1° | 109.5° |
| CA | C | OA | 120.0° | 120.0° |
| CA | C | OB | 119.1° | 120.0° |
| CB | CA | HA | 109.3° | 109.5° |
| CA | CB | CG | 118.9° | 109.4° |
| CA | CB | HB1 | 108.8° | 109.5° |
| CA | CB | HB2 | 108.8° | 109.4° |
| OA | C | OB | 120.9° | 120.1° |
| C | OA | HOA | 120.0° | 120.0° |
| CG | CB | HB1 | 108.8° | 109.5° |
| CG | CB | HB2 | 108.8° | 109.5° |
| CB | CG | CD | 124.2° | 109.5° |
| CB | CG | HG1 | 107.0° | 109.5° |
| CB | CG | HG2 | 107.0° | 109.5° |
| HB1 | CB | HB2 | 101.3° | 109.4° |
| CD | CG | HG1 | 107.0° | 109.4° |
| CD | CG | HG2 | 107.0° | 109.5° |
| CG | CD | N4 | 120.1° | 109.4° |
| CG | CD | HD1 | 108.3° | 109.4° |
| CG | CD | HD2 | 108.4° | 109.5° |
| HG1 | CG | HG2 | 102.6° | 109.5° |
| N4 | CD | HD1 | 108.4° | 109.5° |
| N4 | CD | HD2 | 108.4° | 109.5° |
| CD | N4 | C4A | 123.5° | 106.7° |
| CD | N4 | HN4 | 107.2° | 106.7° |
| HD1 | CD | HD2 | 101.6° | 109.5° |
| C4A | N4 | HN4 | 107.2° | 106.7° |
| N4 | C4A | C4 | 126.4° | 109.5° |
| N4 | C4A | H4A1 | 106.3° | 109.4° |
| N4 | C4A | H4A2 | 106.3° | 109.5° |
| C4 | C4A | H4A1 | 106.3° | 109.5° |
| C4 | C4A | H4A2 | 106.3° | 109.5° |
| C4A | C4 | C3 | 121.3° | 120.8° |
| C4A | C4 | C5 | 120.5° | 120.8° |
| H4A1 | C4A | H4A2 | 103.1° | 109.5° |
| C3 | C4 | C5 | 118.2° | 118.4° |
| C4 | C3 | O3 | 122.8° | 120.5° |
| C4 | C3 | C2 | 120.4° | 119.0° |
| C4 | C5 | C6 | 119.7° | 119.2° |
| C4 | C5 | C5A | 124.7° | 120.4° |
| O3 | C3 | C2 | 116.8° | 120.5° |
| C3 | O3 | HO3 | 122.8° | 106.8° |
| C3 | C2 | C2A | 122.0° | 119.6° |
| C3 | C2 | N1 | 118.8° | 120.7° |
| C2A | C2 | N1 | 119.3° | 119.7° |
| C2 | C2A | H2A1 | 121.9° | 109.5° |
| C2 | C2A | H2A2 | 107.7° | 109.5° |
| C2 | C2A | H2A3 | 107.7° | 109.5° |
| C2 | N1 | C6 | 122.3° | 121.8° |
| H2A1 | C2A | H2A2 | 107.8° | 109.5° |
| H2A1 | C2A | H2A3 | 107.8° | 109.4° |
| H2A2 | C2A | H2A3 | 102.1° | 109.5° |
| N1 | C6 | C5 | 120.7° | 120.9° |
| N1 | C6 | H6 | 120.4° | 119.6° |
| C5 | C6 | H6 | 118.9° | 119.6° |
| C6 | C5 | C5A | 115.6° | 120.4° |
| C5 | C5A | OP4 | 104.6° | 109.5° |
| C5 | C5A | H5A1 | 114.1° | 109.4° |
| C5 | C5A | H5A2 | 114.1° | 109.5° |
| OP4 | C5A | H5A1 | 114.0° | 109.4° |
| OP4 | C5A | H5A2 | 114.0° | 109.5° |
| C5A | OP4 | P | 120.5° | 106.8° |
| H5A1 | C5A | H5A2 | 96.5° | 109.5° |
| OP1 | P | OP2 | 114.1° | 109.5° |
| OP1 | P | OP3 | 111.3° | 109.5° |
| OP1 | P | OP4 | 109.7° | 109.4° |
| OP2 | P | OP3 | 110.1° | 109.5° |
| OP2 | P | OP4 | 107.3° | 109.5° |
| P | OP2 | HP2 | 114.1° | 106.8° |
| OP3 | P | OP4 | 103.7° | 109.4° |
| P | OP3 | HP3 | 111.3° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CT | CM | HM1 | HM2 | 125.2° | 120.1° |
| CT | CM | HM1 | HM3 | 125.3° | 120.0° |
| CT | CM | HM2 | HM3 | 113.3° | 120.0° |
| CM | CT | OT | N | 178.9° | 180.0° |
| CM | CT | N | CA | 150.2° | 180.0° |
| CM | CT | N | HN | 29.9° | 0.0° |
| HM1 | CM | HM2 | HM3 | 113.4° | 120.0° |
| HM1 | CM | CT | OT | 180.0° | 90.0° |
| HM1 | CM | CT | N | 1.1° | 90.0° |
| HM2 | CM | CT | OT | 54.7° | 150.0° |
| HM2 | CM | CT | N | 126.3° | 30.0° |
| HM3 | CM | CT | OT | 54.7° | 30.0° |
| HM3 | CM | CT | N | 124.3° | 150.0° |
| OT | CT | N | CA | 28.8° | 0.0° |
| OT | CT | N | HN | 151.1° | 180.0° |
| CT | N | CA | HN | 179.9° | 180.0° |
| CT | N | CA | C | 63.0° | 85.0° |
| CT | N | CA | CB | 173.5° | 155.0° |
| CT | N | CA | HA | 54.2° | 35.0° |
| N | CA | C | CB | 121.6° | 120.0° |
| N | CA | C | HA | 119.3° | 120.0° |
| N | CA | CB | HA | 119.4° | 120.0° |
| N | CA | C | OA | 27.1° | 180.0° |
| N | CA | C | OB | 151.4° | 0.0° |
| N | CA | CB | CG | 71.7° | 65.0° |
| N | CA | CB | HB1 | 53.6° | 55.0° |
| N | CA | CB | HB2 | 163.1° | 174.9° |
| HN | N | CA | C | 117.1° | 95.0° |
| HN | N | CA | CB | 6.4° | 25.0° |
| HN | N | CA | HA | 125.7° | 145.0° |
| C | CA | CB | HA | 117.2° | 120.0° |
| CA | C | OA | OB | 178.4° | 180.0° |
| CA | C | OA | HOA | 180.0° | 180.0° |
| C | CA | CB | CG | 165.0° | 175.0° |
| C | CA | CB | HB1 | 69.8° | 64.9° |
| C | CA | CB | HB2 | 39.7° | 55.0° |
| CB | CA | C | OA | 94.5° | 60.1° |
| CB | CA | C | OB | 87.1° | 120.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.2° | 120.0° |
| CA | CB | HB1 | HB2 | 114.5° | 120.0° |
| CA | CB | CG | CD | 179.7° | 180.0° |
| CA | CB | CG | HG1 | 54.4° | 60.0° |
| CA | CB | CG | HG2 | 55.0° | 60.0° |
| HA | CA | C | OA | 146.4° | 60.0° |
| HA | CA | C | OB | 32.1° | 120.0° |
| HA | CA | CB | CG | 47.7° | 55.0° |
| HA | CA | CB | HB1 | 173.0° | 175.0° |
| HA | CA | CB | HB2 | 77.5° | 65.0° |
| OB | C | OA | HOA | 1.6° | 0.0° |
| CG | CB | HB1 | HB2 | 114.5° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 119.9° |
| CB | CG | CD | HG2 | 125.3° | 120.0° |
| CB | CG | HG1 | HG2 | 112.5° | 120.0° |
| CB | CG | CD | N4 | 55.2° | 180.0° |
| CB | CG | CD | HD1 | 179.5° | 60.0° |
| CB | CG | CD | HD2 | 70.1° | 59.9° |
| HB1 | CB | CG | CD | 55.0° | 60.0° |
| HB1 | CB | CG | HG1 | 179.7° | 179.9° |
| HB1 | CB | CG | HG2 | 70.3° | 60.0° |
| HB2 | CB | CG | CD | 54.5° | 60.0° |
| HB2 | CB | CG | HG1 | 70.8° | 59.9° |
| HB2 | CB | CG | HG2 | 179.8° | 180.0° |
| CD | CG | HG1 | HG2 | 112.5° | 120.0° |
| CG | CD | N4 | HD1 | 125.2° | 119.9° |
| CG | CD | N4 | HD2 | 125.3° | 120.0° |
| CG | CD | HD1 | HD2 | 114.0° | 120.0° |
| CG | CD | N4 | C4A | 86.0° | 180.0° |
| CG | CD | N4 | HN4 | 39.2° | 66.3° |
| HG1 | CG | CD | N4 | 70.0° | 60.1° |
| HG1 | CG | CD | HD1 | 55.2° | 180.0° |
| HG1 | CG | CD | HD2 | 164.7° | 60.0° |
| HG2 | CG | CD | N4 | 179.5° | 60.0° |
| HG2 | CG | CD | HD1 | 54.2° | 60.0° |
| HG2 | CG | CD | HD2 | 55.2° | 180.0° |
| N4 | CD | HD1 | HD2 | 114.1° | 120.1° |
| CD | N4 | C4A | HN4 | 125.2° | 113.7° |
| CD | N4 | C4A | C4 | 163.9° | 180.0° |
| CD | N4 | C4A | H4A1 | 70.8° | 60.1° |
| CD | N4 | C4A | H4A2 | 38.6° | 60.0° |
| HD1 | CD | N4 | C4A | 39.2° | 60.1° |
| HD1 | CD | N4 | HN4 | 164.5° | 173.8° |
| HD2 | CD | N4 | C4A | 148.7° | 60.0° |
| HD2 | CD | N4 | HN4 | 86.1° | 53.8° |
| N4 | C4A | C4 | H4A1 | 125.3° | 119.9° |
| N4 | C4A | C4 | H4A2 | 125.3° | 120.0° |
| N4 | C4A | H4A1 | H4A2 | 111.6° | 120.0° |
| N4 | C4A | C4 | C3 | 49.3° | 89.9° |
| N4 | C4A | C4 | C5 | 130.5° | 90.3° |
| HN4 | N4 | C4A | C4 | 70.9° | 66.3° |
| HN4 | N4 | C4A | H4A1 | 54.4° | 173.8° |
| HN4 | N4 | C4A | H4A2 | 163.8° | 53.7° |
| C4 | C4A | H4A1 | H4A2 | 111.6° | 120.0° |
| C4A | C4 | C3 | C5 | 179.8° | 179.8° |
| C4A | C4 | C3 | O3 | 0.0° | 0.1° |
| C4A | C4 | C3 | C2 | 179.9° | 180.0° |
| C4A | C4 | C5 | C6 | 179.9° | 179.8° |
| C4A | C4 | C5 | C5A | 0.1° | 0.2° |
| H4A1 | C4A | C4 | C3 | 174.6° | 30.0° |
| H4A1 | C4A | C4 | C5 | 5.2° | 149.8° |
| H4A2 | C4A | C4 | C3 | 76.0° | 150.0° |
| H4A2 | C4A | C4 | C5 | 104.2° | 29.7° |
| C4 | C3 | O3 | C2 | 179.9° | 179.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 89.9° |
| C4 | C3 | C2 | C2A | 179.8° | 180.0° |
| C4 | C3 | C2 | N1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | C5A | 179.9° | 180.0° |
| C5 | C4 | C3 | O3 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C4 | C5 | C6 | N1 | 0.0° | 0.5° |
| C4 | C5 | C6 | C5A | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | C5A | OP4 | 76.7° | 179.5° |
| C4 | C5 | C5A | H5A1 | 158.1° | 60.5° |
| C4 | C5 | C5A | H5A2 | 48.6° | 59.5° |
| O3 | C3 | C2 | C2A | 0.3° | 0.1° |
| O3 | C3 | C2 | N1 | 179.8° | 180.0° |
| C2 | C3 | O3 | HO3 | 0.1° | 90.0° |
| C3 | C2 | C2A | N1 | 179.9° | 179.9° |
| C3 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| C3 | C2 | C2A | H2A2 | 54.8° | 149.9° |
| C3 | C2 | C2A | H2A3 | 54.7° | 29.9° |
| C3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 113.3° | 120.0° |
| C2A | C2 | N1 | C6 | 179.8° | 180.0° |
| N1 | C2 | C2A | H2A1 | 0.1° | 90.0° |
| N1 | C2 | C2A | H2A2 | 125.1° | 30.0° |
| N1 | C2 | C2A | H2A3 | 125.4° | 150.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.2° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| H2A1 | C2A | H2A2 | H2A3 | 113.4° | 119.9° |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| N1 | C6 | C5 | C5A | 180.0° | 180.0° |
| C6 | C5 | C5A | OP4 | 103.4° | 0.0° |
| C6 | C5 | C5A | H5A1 | 21.8° | 120.0° |
| C6 | C5 | C5A | H5A2 | 131.4° | 120.0° |
| H6 | C6 | C5 | C5A | 0.1° | 0.3° |
| C5 | C5A | OP4 | H5A1 | 125.3° | 120.0° |
| C5 | C5A | OP4 | H5A2 | 125.3° | 120.1° |
| C5 | C5A | H5A1 | H5A2 | 120.0° | 120.0° |
| C5 | C5A | OP4 | P | 151.5° | 180.0° |
| OP4 | C5A | H5A1 | H5A2 | 119.9° | 120.0° |
| C5A | OP4 | P | OP1 | 61.7° | 55.1° |
| C5A | OP4 | P | OP2 | 62.7° | 64.9° |
| C5A | OP4 | P | OP3 | 179.3° | 175.0° |
| H5A1 | C5A | OP4 | P | 83.2° | 60.1° |
| H5A2 | C5A | OP4 | P | 26.3° | 59.9° |
| OP1 | P | OP2 | OP3 | 126.0° | 120.0° |
| OP1 | P | OP2 | OP4 | 121.7° | 120.0° |
| OP1 | P | OP3 | OP4 | 117.8° | 119.9° |
| OP1 | P | OP2 | HP2 | 179.9° | 180.0° |
| OP1 | P | OP3 | HP3 | 180.0° | 60.1° |
| OP2 | P | OP3 | OP4 | 114.6° | 120.0° |
| OP2 | P | OP3 | HP3 | 52.4° | 60.0° |
| OP3 | P | OP2 | HP2 | 54.0° | 60.0° |
| OP4 | P | OP2 | HP2 | 58.3° | 60.0° |
| OP4 | P | OP3 | HP3 | 62.2° | 180.0° |
