PRD_000288
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.49Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N1 | sing | 1.35Å | 1.33Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | CD | sing | 1.51Å | 1.53Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | OE1 | doub | 1.21Å | 1.26Å | |
| CD | OE2 | sing | 1.34Å | 1.26Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å | |
| N1 | CA1 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CA1 | C1 | sing | 1.51Å | 1.52Å | |
| CA1 | HA2 | sing | 1.09Å | 1.10Å | |
| CA1 | HA3 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | CA2 | sing | 1.46Å | 1.47Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| CA2 | C2 | sing | 1.53Å | 1.50Å | |
| CA2 | CB1 | sing | 1.53Å | 1.54Å | |
| CA2 | HA1 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| CB1 | CG1 | sing | 1.53Å | 1.52Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB31 | sing | 1.09Å | 1.10Å | |
| CG1 | CD1 | sing | 1.53Å | 1.50Å | |
| CG1 | HG21 | sing | 1.09Å | 1.10Å | |
| CG1 | HG31 | sing | 1.09Å | 1.10Å | |
| CD1 | NE | sing | 1.46Å | 1.47Å | |
| CD1 | HD2 | sing | 1.09Å | 1.10Å | |
| CD1 | HD3 | sing | 1.09Å | 1.10Å | |
| NE | CZ | sing | 1.37Å | 1.33Å | |
| NE | HE | sing | 0.97Å | 1.00Å | |
| CZ | NH1 | sing | 1.33Å | 1.33Å | |
| CZ | NH2 | doub | 1.33Å | 1.32Å | |
| NH1 | HH11 | sing | 0.97Å | 1.00Å | |
| NH1 | HH12 | sing | 0.97Å | 1.00Å | |
| NH2 | HH21 | sing | 0.97Å | 1.00Å | |
| NH2 | HH22 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| CL | C3 | sing | 1.80Å | 1.49Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| O2 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | C | 107.6° | 109.5° |
| N | CA | CB | 109.7° | 109.5° |
| N | CA | HA | 110.4° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| C | CA | CB | 108.8° | 109.4° |
| C | CA | HA | 111.2° | 109.5° |
| CA | C | O | 119.4° | 120.0° |
| CA | C | N1 | 118.0° | 120.0° |
| CB | CA | HA | 109.1° | 109.5° |
| CA | CB | CG | 114.5° | 109.5° |
| CA | CB | HB2 | 107.8° | 109.5° |
| CA | CB | HB3 | 107.8° | 109.5° |
| O | C | N1 | 122.5° | 120.0° |
| C | N1 | CA1 | 120.4° | 120.0° |
| C | N1 | H1 | 119.8° | 119.9° |
| CG | CB | HB2 | 107.9° | 109.5° |
| CG | CB | HB3 | 107.8° | 109.4° |
| CB | CG | CD | 113.4° | 109.5° |
| CB | CG | HG2 | 108.2° | 109.5° |
| CB | CG | HG3 | 108.2° | 109.4° |
| HB2 | CB | HB3 | 111.1° | 109.5° |
| CD | CG | HG2 | 108.2° | 109.5° |
| CD | CG | HG3 | 108.2° | 109.5° |
| CG | CD | OE1 | 119.2° | 120.0° |
| CG | CD | OE2 | 117.8° | 120.0° |
| HG2 | CG | HG3 | 110.7° | 109.5° |
| OE1 | CD | OE2 | 123.0° | 120.0° |
| CD | OE2 | HE2 | 109.5° | 117.0° |
| CA1 | N1 | H1 | 119.8° | 120.1° |
| N1 | CA1 | C1 | 107.9° | 109.5° |
| N1 | CA1 | HA2 | 110.0° | 109.5° |
| N1 | CA1 | HA3 | 110.0° | 109.5° |
| C1 | CA1 | HA2 | 110.0° | 109.5° |
| C1 | CA1 | HA3 | 110.0° | 109.4° |
| CA1 | C1 | O1 | 119.3° | 120.0° |
| CA1 | C1 | N2 | 117.8° | 120.0° |
| HA2 | CA1 | HA3 | 108.9° | 109.5° |
| O1 | C1 | N2 | 122.8° | 120.0° |
| C1 | N2 | CA2 | 122.2° | 120.0° |
| C1 | N2 | H3 | 118.9° | 120.0° |
| CA2 | N2 | H3 | 118.9° | 120.0° |
| N2 | CA2 | C2 | 103.5° | 109.5° |
| N2 | CA2 | CB1 | 111.6° | 109.5° |
| N2 | CA2 | HA1 | 111.7° | 109.5° |
| C2 | CA2 | CB1 | 108.5° | 109.5° |
| C2 | CA2 | HA1 | 114.7° | 109.4° |
| CA2 | C2 | O2 | 102.1° | 109.5° |
| CA2 | C2 | C3 | 111.7° | 109.5° |
| CA2 | C2 | H27 | 115.8° | 109.5° |
| CB1 | CA2 | HA1 | 107.0° | 109.4° |
| CA2 | CB1 | CG1 | 114.8° | 109.5° |
| CA2 | CB1 | HB21 | 107.7° | 109.5° |
| CA2 | CB1 | HB31 | 107.7° | 109.5° |
| O2 | C2 | C3 | 116.9° | 109.5° |
| O2 | C2 | H27 | 110.4° | 109.4° |
| C2 | O2 | H28 | 109.5° | 114.0° |
| C2 | C3 | H11 | 105.1° | 109.5° |
| C2 | C3 | H21 | 105.1° | 109.5° |
| C2 | C3 | CL | 123.2° | 109.5° |
| C3 | C2 | H27 | 100.7° | 109.5° |
| CG1 | CB1 | HB21 | 107.7° | 109.5° |
| CG1 | CB1 | HB31 | 107.7° | 109.5° |
| CB1 | CG1 | CD1 | 111.3° | 109.5° |
| CB1 | CG1 | HG21 | 108.8° | 109.5° |
| CB1 | CG1 | HG31 | 108.8° | 109.5° |
| HB21 | CB1 | HB31 | 111.2° | 109.5° |
| CD1 | CG1 | HG21 | 108.9° | 109.5° |
| CD1 | CG1 | HG31 | 108.9° | 109.5° |
| CG1 | CD1 | NE | 112.9° | 109.5° |
| CG1 | CD1 | HD2 | 108.4° | 109.5° |
| CG1 | CD1 | HD3 | 108.3° | 109.5° |
| HG21 | CG1 | HG31 | 110.1° | 109.5° |
| NE | CD1 | HD2 | 108.3° | 109.5° |
| NE | CD1 | HD3 | 108.3° | 109.5° |
| CD1 | NE | CZ | 123.6° | 120.0° |
| CD1 | NE | HE | 118.2° | 120.0° |
| HD2 | CD1 | HD3 | 110.6° | 109.5° |
| CZ | NE | HE | 118.2° | 120.0° |
| NE | CZ | NH1 | 120.6° | 120.0° |
| NE | CZ | NH2 | 120.3° | 120.0° |
| NH1 | CZ | NH2 | 118.9° | 120.0° |
| CZ | NH1 | HH11 | 120.0° | 120.0° |
| CZ | NH1 | HH12 | 120.0° | 120.0° |
| CZ | NH2 | HH21 | 120.0° | 120.0° |
| CZ | NH2 | HH22 | 120.0° | 120.1° |
| HH11 | NH1 | HH12 | 120.0° | 120.0° |
| HH21 | NH2 | HH22 | 120.0° | 119.9° |
| H11 | C3 | H21 | 113.4° | 109.5° |
| H11 | C3 | CL | 105.1° | 109.5° |
| H21 | C3 | CL | 105.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | C | CB | 118.8° | 120.0° |
| N | CA | C | HA | 121.0° | 120.0° |
| N | CA | CB | HA | 121.0° | 120.0° |
| N | CA | C | O | 47.0° | 20.0° |
| N | CA | C | N1 | 130.0° | 160.0° |
| N | CA | CB | CG | 34.8° | 65.1° |
| N | CA | CB | HB2 | 85.2° | 55.0° |
| N | CA | CB | HB3 | 154.8° | 175.0° |
| H | N | CA | C | 180.0° | 63.9° |
| H | N | CA | CB | 61.8° | 176.1° |
| H | N | CA | HA | 58.5° | 56.1° |
| H2 | N | CA | C | 60.0° | 60.0° |
| H2 | N | CA | CB | 178.2° | 60.0° |
| H2 | N | CA | HA | 61.5° | 180.0° |
| C | CA | CB | HA | 121.6° | 120.0° |
| CA | C | O | N1 | 176.9° | 180.0° |
| C | CA | CB | CG | 152.3° | 175.0° |
| C | CA | CB | HB2 | 32.2° | 65.0° |
| C | CA | CB | HB3 | 87.8° | 55.0° |
| CA | C | N1 | CA1 | 178.6° | 180.0° |
| CA | C | N1 | H1 | 1.4° | 0.0° |
| CB | CA | C | O | 71.8° | 100.0° |
| CB | CA | C | N1 | 111.2° | 80.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 117.9° | 120.1° |
| CA | CB | CG | CD | 145.9° | 180.0° |
| CA | CB | CG | HG2 | 94.1° | 60.0° |
| CA | CB | CG | HG3 | 25.8° | 60.0° |
| HA | CA | C | O | 168.0° | 140.0° |
| HA | CA | C | N1 | 9.0° | 40.0° |
| HA | CA | CB | CG | 86.2° | 55.0° |
| HA | CA | CB | HB2 | 153.8° | 175.0° |
| HA | CA | CB | HB3 | 33.8° | 65.0° |
| O | C | N1 | CA1 | 4.5° | 0.0° |
| O | C | N1 | H1 | 175.5° | 180.0° |
| C | N1 | CA1 | H1 | 180.0° | 180.0° |
| C | N1 | CA1 | C1 | 66.7° | 180.0° |
| C | N1 | CA1 | HA2 | 53.3° | 60.0° |
| C | N1 | CA1 | HA3 | 173.2° | 60.0° |
| CG | CB | HB2 | HB3 | 118.0° | 119.9° |
| CB | CG | CD | HG2 | 120.0° | 120.0° |
| CB | CG | CD | HG3 | 120.0° | 119.9° |
| CB | CG | HG2 | HG3 | 118.4° | 119.9° |
| CB | CG | CD | OE1 | 39.1° | 0.1° |
| CB | CG | CD | OE2 | 141.1° | 180.0° |
| HB2 | CB | CG | CD | 25.9° | 59.9° |
| HB2 | CB | CG | HG2 | 145.9° | 180.0° |
| HB2 | CB | CG | HG3 | 94.2° | 60.0° |
| HB3 | CB | CG | CD | 94.2° | 60.0° |
| HB3 | CB | CG | HG2 | 25.9° | 60.0° |
| HB3 | CB | CG | HG3 | 145.8° | NaN° |
| CD | CG | HG2 | HG3 | 118.4° | 120.0° |
| CG | CD | OE1 | OE2 | 179.8° | 179.9° |
| CG | CD | OE2 | HE2 | 179.8° | 179.9° |
| HG2 | CG | CD | OE1 | 80.9° | 120.0° |
| HG2 | CG | CD | OE2 | 98.9° | 60.0° |
| HG3 | CG | CD | OE1 | 159.1° | 120.0° |
| HG3 | CG | CD | OE2 | 21.1° | 60.1° |
| OE1 | CD | OE2 | HE2 | 0.0° | 0.0° |
| N1 | CA1 | C1 | HA2 | 120.0° | 120.1° |
| N1 | CA1 | C1 | HA3 | 120.0° | 120.0° |
| N1 | CA1 | HA2 | HA3 | 120.6° | 120.0° |
| N1 | CA1 | C1 | O1 | 16.8° | 0.1° |
| N1 | CA1 | C1 | N2 | 159.7° | 180.0° |
| H1 | N1 | CA1 | C1 | 113.3° | 0.1° |
| H1 | N1 | CA1 | HA2 | 126.7° | 120.0° |
| H1 | N1 | CA1 | HA3 | 6.8° | 120.0° |
| C1 | CA1 | HA2 | HA3 | 120.7° | 120.0° |
| CA1 | C1 | O1 | N2 | 176.3° | 179.9° |
| CA1 | C1 | N2 | CA2 | 179.6° | 179.9° |
| CA1 | C1 | N2 | H3 | 0.5° | 0.0° |
| HA2 | CA1 | C1 | O1 | 136.8° | 120.0° |
| HA2 | CA1 | C1 | N2 | 39.7° | 59.9° |
| HA3 | CA1 | C1 | O1 | 103.2° | 120.1° |
| HA3 | CA1 | C1 | N2 | 80.3° | 60.0° |
| O1 | C1 | N2 | CA2 | 4.0° | 0.0° |
| O1 | C1 | N2 | H3 | 175.9° | 179.9° |
| C1 | N2 | CA2 | H3 | 180.0° | 180.0° |
| C1 | N2 | CA2 | C2 | 123.3° | 85.0° |
| C1 | N2 | CA2 | CB1 | 120.2° | 155.0° |
| C1 | N2 | CA2 | HA1 | 0.5° | 35.0° |
| N2 | CA2 | C2 | CB1 | 118.6° | 120.0° |
| N2 | CA2 | C2 | HA1 | 121.9° | 120.0° |
| N2 | CA2 | CB1 | HA1 | 122.5° | 120.0° |
| N2 | CA2 | C2 | O2 | 175.8° | 180.0° |
| N2 | CA2 | C2 | C3 | 50.2° | 60.0° |
| N2 | CA2 | CB1 | CG1 | 66.3° | 65.0° |
| N2 | CA2 | CB1 | HB21 | 53.7° | 55.0° |
| N2 | CA2 | CB1 | HB31 | 173.7° | 175.0° |
| N2 | CA2 | C2 | H27 | 64.2° | 60.1° |
| H3 | N2 | CA2 | C2 | 56.7° | 95.1° |
| H3 | N2 | CA2 | CB1 | 59.8° | 25.0° |
| H3 | N2 | CA2 | HA1 | 179.5° | 145.0° |
| C2 | CA2 | CB1 | HA1 | 124.2° | 120.0° |
| CA2 | C2 | O2 | C3 | 122.1° | 120.0° |
| CA2 | C2 | O2 | H27 | 123.7° | 119.9° |
| CA2 | C2 | C3 | H27 | 123.4° | 120.0° |
| C2 | CA2 | CB1 | CG1 | 179.6° | 175.0° |
| C2 | CA2 | CB1 | HB21 | 59.6° | 65.0° |
| C2 | CA2 | CB1 | HB31 | 60.4° | 55.0° |
| CA2 | C2 | C3 | H11 | 27.0° | 55.0° |
| CA2 | C2 | C3 | H21 | 147.0° | 65.0° |
| CA2 | C2 | C3 | CL | 93.0° | 175.0° |
| CA2 | C2 | O2 | H28 | 180.0° | 59.9° |
| CB1 | CA2 | C2 | O2 | 65.6° | 60.0° |
| CB1 | CA2 | C2 | C3 | 168.8° | 180.0° |
| CA2 | CB1 | CG1 | HB21 | 120.0° | 120.0° |
| CA2 | CB1 | CG1 | HB31 | 120.0° | 120.0° |
| CA2 | CB1 | HB21 | HB31 | 117.8° | 120.0° |
| CA2 | CB1 | CG1 | CD1 | 151.1° | 180.0° |
| CA2 | CB1 | CG1 | HG21 | 88.9° | 60.0° |
| CA2 | CB1 | CG1 | HG31 | 31.2° | 60.0° |
| CB1 | CA2 | C2 | H27 | 54.4° | 60.0° |
| HA1 | CA2 | C2 | O2 | 53.9° | 60.0° |
| HA1 | CA2 | C2 | C3 | 71.7° | 60.0° |
| HA1 | CA2 | CB1 | CG1 | 56.2° | 55.0° |
| HA1 | CA2 | CB1 | HB21 | 176.2° | 175.0° |
| HA1 | CA2 | CB1 | HB31 | 63.8° | 65.0° |
| HA1 | CA2 | C2 | H27 | 173.9° | 179.9° |
| O2 | C2 | C3 | H27 | 119.6° | 120.0° |
| O2 | C2 | C3 | H11 | 90.0° | 175.0° |
| O2 | C2 | C3 | H21 | 30.0° | 55.0° |
| O2 | C2 | C3 | CL | 150.0° | 65.0° |
| C2 | C3 | H11 | H21 | 114.3° | 120.0° |
| C2 | C3 | H11 | CL | 131.4° | 120.0° |
| C2 | C3 | H21 | CL | 131.4° | 120.0° |
| C3 | C2 | O2 | H28 | 57.9° | 180.0° |
| CG1 | CB1 | HB21 | HB31 | 117.8° | 120.0° |
| CB1 | CG1 | CD1 | HG21 | 120.0° | 120.0° |
| CB1 | CG1 | CD1 | HG31 | 120.0° | 120.0° |
| CB1 | CG1 | HG21 | HG31 | 119.2° | 120.0° |
| CB1 | CG1 | CD1 | NE | 174.2° | 180.0° |
| CB1 | CG1 | CD1 | HD2 | 54.2° | 60.0° |
| CB1 | CG1 | CD1 | HD3 | 65.8° | 60.0° |
| HB21 | CB1 | CG1 | CD1 | 31.2° | 60.0° |
| HB21 | CB1 | CG1 | HG21 | 151.2° | 180.0° |
| HB21 | CB1 | CG1 | HG31 | 88.8° | 60.0° |
| HB31 | CB1 | CG1 | CD1 | 88.9° | 60.0° |
| HB31 | CB1 | CG1 | HG21 | 31.1° | 60.0° |
| HB31 | CB1 | CG1 | HG31 | 151.1° | 180.0° |
| CD1 | CG1 | HG21 | HG31 | 119.3° | 120.0° |
| CG1 | CD1 | NE | HD2 | 120.0° | 120.0° |
| CG1 | CD1 | NE | HD3 | 120.0° | 120.0° |
| CG1 | CD1 | HD2 | HD3 | 118.6° | 120.0° |
| CG1 | CD1 | NE | CZ | 170.2° | 180.0° |
| CG1 | CD1 | NE | HE | 9.8° | 0.0° |
| HG21 | CG1 | CD1 | NE | 65.8° | 60.0° |
| HG21 | CG1 | CD1 | HD2 | 174.2° | 180.0° |
| HG21 | CG1 | CD1 | HD3 | 54.1° | 60.0° |
| HG31 | CG1 | CD1 | NE | 54.2° | 60.0° |
| HG31 | CG1 | CD1 | HD2 | 65.7° | 60.0° |
| HG31 | CG1 | CD1 | HD3 | 174.2° | 180.0° |
| NE | CD1 | HD2 | HD3 | 118.6° | 120.0° |
| CD1 | NE | CZ | HE | 180.0° | 180.0° |
| CD1 | NE | CZ | NH1 | 0.8° | 0.0° |
| CD1 | NE | CZ | NH2 | 173.8° | 179.9° |
| HD2 | CD1 | NE | CZ | 69.8° | 60.0° |
| HD2 | CD1 | NE | HE | 110.2° | 120.0° |
| HD3 | CD1 | NE | CZ | 50.3° | 60.0° |
| HD3 | CD1 | NE | HE | 129.8° | 120.0° |
| NE | CZ | NH1 | NH2 | 174.7° | 179.9° |
| NE | CZ | NH1 | HH11 | 174.7° | 0.1° |
| NE | CZ | NH1 | HH12 | 5.3° | 180.0° |
| NE | CZ | NH2 | HH21 | 174.7° | 0.0° |
| NE | CZ | NH2 | HH22 | 5.3° | 179.9° |
| HE | NE | CZ | NH1 | 179.2° | 180.0° |
| HE | NE | CZ | NH2 | 6.2° | 0.0° |
| CZ | NH1 | HH11 | HH12 | 180.0° | 180.0° |
| NH1 | CZ | NH2 | HH21 | 0.0° | 180.0° |
| NH1 | CZ | NH2 | HH22 | 180.0° | 0.1° |
| NH2 | CZ | NH1 | HH11 | 0.0° | 180.0° |
| NH2 | CZ | NH1 | HH12 | 180.0° | 0.0° |
| CZ | NH2 | HH21 | HH22 | 180.0° | 179.9° |
| H11 | C3 | H21 | CL | 114.3° | 120.0° |
| H11 | C3 | C2 | H27 | 150.4° | 65.0° |
| H21 | C3 | C2 | H27 | 89.6° | 175.0° |
| CL | C3 | C2 | H27 | 30.4° | 55.0° |
| H27 | C2 | O2 | H28 | 56.3° | 60.0° |
