PRD_000230
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | OH | sing | 1.42Å | 1.39Å | |
| N | C1 | sing | 1.35Å | 1.32Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | CA | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | CD2 | sing | 1.53Å | 1.56Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CD1 | HD11 | sing | 1.09Å | 1.10Å | |
| CD1 | HD12 | sing | 1.09Å | 1.10Å | |
| CD1 | HD13 | sing | 1.09Å | 1.10Å | |
| CD2 | HD21 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| CD2 | HD23 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| N1 | CA1 | sing | 1.46Å | 1.44Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CA1 | C2 | sing | 1.51Å | 1.54Å | |
| CA1 | CB1 | sing | 1.53Å | 1.50Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB3 | sing | 1.09Å | 1.10Å | |
| N2 | CA2 | sing | 1.46Å | 1.45Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| CA2 | C3 | sing | 1.51Å | 1.48Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CA2 | HA3 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| N3 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN2 | sing | 0.97Å | 1.00Å | |
| C | N1 | sing | 1.35Å | 1.32Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C3 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | N | C1 | 118.7° | 120.0° |
| OH | N | HN | 120.6° | 120.0° |
| N | OH | HOH | 109.5° | 114.0° |
| C1 | N | HN | 120.6° | 120.0° |
| N | C1 | O1 | 121.2° | 120.0° |
| N | C1 | CA | 117.6° | 120.0° |
| O1 | C1 | CA | 121.2° | 120.0° |
| C1 | CA | CB | 109.1° | 109.4° |
| C1 | CA | C | 109.9° | 109.5° |
| C1 | CA | HA | 109.2° | 109.5° |
| CB | CA | C | 108.8° | 109.4° |
| CB | CA | HA | 110.3° | 109.5° |
| CA | CB | CG | 114.9° | 109.4° |
| CA | CB | HB1 | 107.7° | 109.5° |
| CA | CB | HB2 | 106.4° | 109.5° |
| C | CA | HA | 109.5° | 109.5° |
| CA | C | O | 121.6° | 120.1° |
| CA | C | N1 | 116.3° | 120.0° |
| CG | CB | HB1 | 107.7° | 109.5° |
| CG | CB | HB2 | 106.4° | 109.5° |
| CB | CG | CD1 | 110.9° | 109.5° |
| CB | CG | CD2 | 111.4° | 109.4° |
| CB | CG | HG | 107.7° | 109.5° |
| HB1 | CB | HB2 | 113.8° | 109.5° |
| CD1 | CG | CD2 | 111.3° | 109.4° |
| CD1 | CG | HG | 108.0° | 109.5° |
| CG | CD1 | HD11 | 109.5° | 109.4° |
| CG | CD1 | HD12 | 109.5° | 109.4° |
| CG | CD1 | HD13 | 109.5° | 109.5° |
| CD2 | CG | HG | 107.3° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.4° |
| CG | CD2 | HD22 | 109.5° | 109.5° |
| CG | CD2 | HD23 | 109.5° | 109.5° |
| HD11 | CD1 | HD12 | 109.4° | 109.4° |
| HD11 | CD1 | HD13 | 109.5° | 109.5° |
| HD12 | CD1 | HD13 | 109.5° | 109.5° |
| HD21 | CD2 | HD22 | 109.4° | 109.4° |
| HD21 | CD2 | HD23 | 109.4° | 109.5° |
| HD22 | CD2 | HD23 | 109.5° | 109.5° |
| O | C | N1 | 122.1° | 120.0° |
| CA1 | N1 | H | 120.4° | 120.0° |
| N1 | CA1 | C2 | 111.0° | 109.5° |
| N1 | CA1 | CB1 | 110.2° | 109.4° |
| N1 | CA1 | HA1 | 109.0° | 109.4° |
| CA1 | N1 | C | 119.2° | 120.0° |
| H | N1 | C | 120.4° | 120.0° |
| C2 | CA1 | CB1 | 112.5° | 109.5° |
| C2 | CA1 | HA1 | 106.6° | 109.5° |
| CA1 | C2 | O2 | 120.4° | 120.0° |
| CA1 | C2 | N2 | 115.3° | 120.0° |
| CB1 | CA1 | HA1 | 107.4° | 109.5° |
| CA1 | CB1 | HB11 | 109.5° | 109.5° |
| CA1 | CB1 | HB21 | 109.5° | 109.5° |
| CA1 | CB1 | HB3 | 109.5° | 109.5° |
| O2 | C2 | N2 | 123.9° | 120.0° |
| HB11 | CB1 | HB21 | 109.4° | 109.4° |
| HB11 | CB1 | HB3 | 109.5° | 109.4° |
| HB21 | CB1 | HB3 | 109.5° | 109.5° |
| CA2 | N2 | H1 | 118.1° | 120.0° |
| N2 | CA2 | C3 | 121.2° | 109.5° |
| N2 | CA2 | HA2 | 105.7° | 109.5° |
| N2 | CA2 | HA3 | 103.0° | 109.5° |
| CA2 | N2 | C2 | 123.9° | 120.0° |
| H1 | N2 | C2 | 118.1° | 119.9° |
| C3 | CA2 | HA2 | 105.7° | 109.5° |
| C3 | CA2 | HA3 | 103.0° | 109.4° |
| CA2 | C3 | O3 | 117.4° | 120.0° |
| CA2 | C3 | N3 | 116.2° | 120.0° |
| HA2 | CA2 | HA3 | 119.2° | 109.5° |
| O3 | C3 | N3 | 122.4° | 120.0° |
| HN1 | N3 | HN2 | 124.7° | 120.0° |
| HN1 | N3 | C3 | 110.7° | 120.0° |
| HN2 | N3 | C3 | 124.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | N | C1 | HN | 180.0° | 179.6° |
| OH | N | C1 | O1 | 0.8° | 5.0° |
| OH | N | C1 | CA | 179.1° | 174.9° |
| C1 | N | OH | HOH | 73.1° | 180.0° |
| N | C1 | O1 | CA | 179.9° | 180.0° |
| N | C1 | CA | CB | 128.1° | 94.2° |
| N | C1 | CA | C | 112.6° | 145.9° |
| N | C1 | CA | HA | 7.5° | 25.9° |
| HN | N | OH | HOH | 106.9° | 0.4° |
| HN | N | C1 | O1 | 179.2° | 175.3° |
| HN | N | C1 | CA | 1.0° | 4.7° |
| O1 | C1 | CA | CB | 52.0° | 85.9° |
| O1 | C1 | CA | C | 67.2° | 34.1° |
| O1 | C1 | CA | HA | 172.6° | 154.1° |
| C1 | CA | CB | C | 120.0° | 119.9° |
| C1 | CA | CB | HA | 119.9° | 120.0° |
| C1 | CA | C | HA | 119.9° | 120.0° |
| C1 | CA | CB | CG | 96.1° | 175.5° |
| C1 | CA | CB | HB1 | 23.9° | 55.6° |
| C1 | CA | CB | HB2 | 146.3° | 64.4° |
| C1 | CA | C | O | 122.8° | 86.6° |
| C1 | CA | C | N1 | 59.8° | 93.3° |
| CB | CA | C | HA | 120.6° | 120.0° |
| CA | CB | CG | HB1 | 120.0° | 120.0° |
| CA | CB | CG | HB2 | 117.5° | 120.0° |
| CA | CB | HB1 | HB2 | 117.7° | 120.0° |
| CA | CB | CG | CD1 | 80.0° | 66.5° |
| CA | CB | CG | CD2 | 44.6° | 173.6° |
| CA | CB | CG | HG | 162.1° | 53.6° |
| CB | CA | C | O | 117.8° | 33.3° |
| CB | CA | C | N1 | 59.6° | 146.7° |
| C | CA | CB | CG | 143.9° | 64.5° |
| C | CA | CB | HB1 | 96.1° | 175.5° |
| C | CA | CB | HB2 | 26.4° | 55.5° |
| CA | C | O | N1 | 177.2° | 180.0° |
| CA | C | N1 | CA1 | 178.3° | 175.0° |
| CA | C | N1 | H | 1.7° | 5.1° |
| HA | CA | CB | CG | 23.8° | 55.5° |
| HA | CA | CB | HB1 | 143.8° | 64.5° |
| HA | CA | CB | HB2 | 93.8° | 175.5° |
| HA | CA | C | O | 2.9° | 153.4° |
| HA | CA | C | N1 | 179.7° | 26.7° |
| CG | CB | HB1 | HB2 | 117.8° | 120.0° |
| CB | CG | CD1 | CD2 | 124.6° | 119.9° |
| CB | CG | CD1 | HG | 117.8° | 120.1° |
| CB | CG | CD2 | HG | 117.8° | 120.0° |
| CB | CG | CD1 | HD11 | 173.0° | 179.2° |
| CB | CG | CD1 | HD12 | 53.1° | 60.9° |
| CB | CG | CD1 | HD13 | 67.0° | 59.2° |
| CB | CG | CD2 | HD21 | 132.8° | 60.0° |
| CB | CG | CD2 | HD22 | 107.3° | 180.0° |
| CB | CG | CD2 | HD23 | 12.8° | 60.0° |
| HB1 | CB | CG | CD1 | 160.0° | 53.5° |
| HB1 | CB | CG | CD2 | 75.4° | 66.4° |
| HB1 | CB | CG | HG | 42.1° | 173.6° |
| HB2 | CB | CG | CD1 | 37.6° | 173.5° |
| HB2 | CB | CG | CD2 | 162.1° | 53.6° |
| HB2 | CB | CG | HG | 80.4° | 66.4° |
| CD1 | CG | CD2 | HG | 117.9° | 120.0° |
| CG | CD1 | HD11 | HD12 | 120.0° | 119.9° |
| CG | CD1 | HD11 | HD13 | 120.0° | 120.0° |
| CG | CD1 | HD12 | HD13 | 120.0° | 120.0° |
| CD1 | CG | CD2 | HD21 | 102.9° | 180.0° |
| CD1 | CG | CD2 | HD22 | 17.0° | 60.1° |
| CD1 | CG | CD2 | HD23 | 137.1° | 60.0° |
| CD2 | CG | CD1 | HD11 | 62.3° | 59.3° |
| CD2 | CG | CD1 | HD12 | 177.7° | 179.2° |
| CD2 | CG | CD1 | HD13 | 57.7° | 60.8° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
| CG | CD2 | HD21 | HD23 | 120.0° | 120.0° |
| CG | CD2 | HD22 | HD23 | 120.0° | 120.1° |
| HG | CG | CD1 | HD11 | 55.2° | 60.7° |
| HG | CG | CD1 | HD12 | 64.8° | 59.2° |
| HG | CG | CD1 | HD13 | 175.2° | 179.2° |
| HG | CG | CD2 | HD21 | 15.0° | 60.0° |
| HG | CG | CD2 | HD22 | 135.0° | 60.0° |
| HG | CG | CD2 | HD23 | 105.0° | 180.0° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 120.1° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 120.0° |
| O | C | N1 | CA1 | 0.9° | 5.0° |
| O | C | N1 | H | 179.1° | 175.0° |
| CA1 | N1 | H | C | 180.0° | 179.9° |
| N1 | CA1 | C2 | CB1 | 124.0° | 120.0° |
| N1 | CA1 | C2 | HA1 | 118.6° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 118.6° | 119.9° |
| N1 | CA1 | C2 | O2 | 178.4° | 0.0° |
| N1 | CA1 | CB1 | HB11 | 176.9° | 180.0° |
| N1 | CA1 | CB1 | HB21 | 56.9° | 60.0° |
| N1 | CA1 | CB1 | HB3 | 63.2° | 60.1° |
| N1 | CA1 | C2 | N2 | 5.0° | 180.0° |
| H | N1 | CA1 | C2 | 92.3° | 25.0° |
| H | N1 | CA1 | CB1 | 33.0° | 95.1° |
| H | N1 | CA1 | HA1 | 150.6° | 145.0° |
| C2 | CA1 | CB1 | HA1 | 117.0° | 120.0° |
| CA1 | C2 | O2 | N2 | 172.8° | 180.0° |
| C2 | CA1 | CB1 | HB11 | 58.8° | 60.0° |
| C2 | CA1 | CB1 | HB21 | 178.7° | 180.0° |
| C2 | CA1 | CB1 | HB3 | 61.2° | 60.0° |
| CA1 | C2 | N2 | CA2 | 173.9° | 180.0° |
| CA1 | C2 | N2 | H1 | 6.2° | 0.1° |
| C2 | CA1 | N1 | C | 87.7° | 154.9° |
| CB1 | CA1 | C2 | O2 | 54.5° | 120.0° |
| CA1 | CB1 | HB11 | HB21 | 120.0° | 120.0° |
| CA1 | CB1 | HB11 | HB3 | 120.0° | 120.0° |
| CA1 | CB1 | HB21 | HB3 | 120.0° | 120.1° |
| CB1 | CA1 | N1 | C | 147.1° | 85.0° |
| CB1 | CA1 | C2 | N2 | 118.9° | 60.0° |
| HA1 | CA1 | C2 | O2 | 63.0° | 119.9° |
| HA1 | CA1 | CB1 | HB11 | 58.2° | 60.1° |
| HA1 | CA1 | CB1 | HB21 | 61.8° | 59.9° |
| HA1 | CA1 | CB1 | HB3 | 178.2° | 180.0° |
| HA1 | CA1 | N1 | C | 29.4° | 34.9° |
| HA1 | CA1 | C2 | N2 | 123.6° | 60.1° |
| O2 | C2 | N2 | CA2 | 13.0° | 0.0° |
| O2 | C2 | N2 | H1 | 167.0° | 179.9° |
| HB11 | CB1 | HB21 | HB3 | 120.0° | 119.9° |
| CA2 | N2 | H1 | C2 | 180.0° | 179.9° |
| N2 | CA2 | C3 | HA2 | 120.0° | 120.0° |
| N2 | CA2 | C3 | HA3 | 114.2° | 120.0° |
| N2 | CA2 | HA2 | HA3 | 115.2° | 120.1° |
| N2 | CA2 | C3 | O3 | 152.3° | 0.1° |
| N2 | CA2 | C3 | N3 | 49.6° | 180.0° |
| H1 | N2 | CA2 | C3 | 109.1° | 0.0° |
| H1 | N2 | CA2 | HA2 | 10.8° | 120.0° |
| H1 | N2 | CA2 | HA3 | 136.7° | 119.9° |
| C3 | CA2 | HA2 | HA3 | 115.1° | 120.0° |
| CA2 | C3 | O3 | N3 | 156.7° | 179.9° |
| CA2 | C3 | N3 | HN1 | 10.1° | 0.1° |
| CA2 | C3 | N3 | HN2 | 169.9° | 180.0° |
| C3 | CA2 | N2 | C2 | 70.8° | 180.0° |
| HA2 | CA2 | C3 | O3 | 87.7° | 120.0° |
| HA2 | CA2 | N2 | C2 | 169.2° | 60.1° |
| HA2 | CA2 | C3 | N3 | 70.4° | 60.0° |
| HA3 | CA2 | C3 | O3 | 38.1° | 120.0° |
| HA3 | CA2 | N2 | C2 | 43.3° | 60.0° |
| HA3 | CA2 | C3 | N3 | 163.8° | 60.1° |
| O3 | C3 | N3 | HN1 | 167.0° | 180.0° |
| O3 | C3 | N3 | HN2 | 13.0° | 0.1° |
| HN1 | N3 | HN2 | C3 | 180.0° | 179.9° |
