PRD_000371
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | OH | sing | 1.42Å | 1.40Å | |
| 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 | 1.25Å | |
| C1 | CA | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | sing | 1.53Å | 1.52Å | |
| CG | CD2 | sing | 1.53Å | 1.51Å | |
| 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 | 1.23Å | |
| N1 | CA1 | sing | 1.46Å | 1.45Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CA1 | C2 | sing | 1.51Å | 1.53Å | |
| CA1 | CB1 | sing | 1.53Å | 1.53Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| CB1 | CG1 | sing | 1.51Å | 1.52Å | |
| CB1 | HB21 | sing | 1.09Å | 1.10Å | |
| CB1 | HB3 | sing | 1.09Å | 1.10Å | |
| CG1 | OD1 | doub | 1.21Å | 1.25Å | |
| CG1 | OD2 | sing | 1.34Å | 1.25Å | |
| OD2 | HD2 | sing | 0.97Å | 0.95Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C31 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C | N1 | sing | 1.35Å | 1.33Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | N | C1 | 103.0° | 120.0° |
| OH | N | HN | 128.5° | 120.0° |
| N | OH | HOH | 109.5° | 114.0° |
| C1 | N | HN | 128.5° | 120.0° |
| N | C1 | O1 | 121.2° | 120.0° |
| N | C1 | CA | 114.3° | 120.0° |
| O1 | C1 | CA | 123.2° | 120.0° |
| C1 | CA | CB | 111.8° | 109.5° |
| C1 | CA | C | 117.2° | 109.5° |
| C1 | CA | HA | 102.4° | 109.4° |
| CB | CA | C | 110.5° | 109.5° |
| CB | CA | HA | 110.3° | 109.5° |
| CA | CB | CG | 119.5° | 109.5° |
| CA | CB | HB1 | 106.2° | 109.5° |
| CA | CB | HB2 | 103.9° | 109.5° |
| C | CA | HA | 103.9° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | N1 | 116.7° | 120.0° |
| CG | CB | HB1 | 106.3° | 109.5° |
| CG | CB | HB2 | 103.9° | 109.5° |
| CB | CG | CD1 | 110.7° | 109.5° |
| CB | CG | CD2 | 111.9° | 109.4° |
| CB | CG | HG | 107.0° | 109.5° |
| HB1 | CB | HB2 | 117.8° | 109.5° |
| CD1 | CG | CD2 | 109.5° | 109.5° |
| CD1 | CG | HG | 109.5° | 109.5° |
| CG | CD1 | HD11 | 109.5° | 109.5° |
| CG | CD1 | HD12 | 109.4° | 109.5° |
| CG | CD1 | HD13 | 109.4° | 109.5° |
| CD2 | CG | HG | 108.2° | 109.5° |
| CG | CD2 | HD21 | 109.5° | 109.5° |
| CG | CD2 | HD22 | 109.5° | 109.5° |
| CG | CD2 | HD23 | 109.5° | 109.4° |
| HD11 | CD1 | HD12 | 109.4° | 109.5° |
| HD11 | CD1 | HD13 | 109.5° | 109.4° |
| HD12 | CD1 | HD13 | 109.5° | 109.5° |
| HD21 | CD2 | HD22 | 109.5° | 109.5° |
| HD21 | CD2 | HD23 | 109.4° | 109.5° |
| HD22 | CD2 | HD23 | 109.5° | 109.4° |
| O | C | N1 | 122.5° | 120.0° |
| CA1 | N1 | H | 119.8° | 120.0° |
| N1 | CA1 | C2 | 109.6° | 109.5° |
| N1 | CA1 | CB1 | 110.6° | 109.5° |
| N1 | CA1 | HA1 | 109.1° | 109.5° |
| CA1 | N1 | C | 120.4° | 120.0° |
| H | N1 | C | 119.8° | 120.0° |
| C2 | CA1 | CB1 | 110.8° | 109.4° |
| C2 | CA1 | HA1 | 108.8° | 109.4° |
| CA1 | C2 | O2 | 121.0° | 120.0° |
| CA1 | C2 | N2 | 116.3° | 120.0° |
| CB1 | CA1 | HA1 | 107.8° | 109.5° |
| CA1 | CB1 | CG1 | 112.7° | 109.4° |
| CA1 | CB1 | HB21 | 108.4° | 109.4° |
| CA1 | CB1 | HB3 | 107.7° | 109.5° |
| O2 | C2 | N2 | 122.8° | 120.0° |
| CG1 | CB1 | HB21 | 108.4° | 109.5° |
| CG1 | CB1 | HB3 | 107.7° | 109.5° |
| CB1 | CG1 | OD1 | 118.7° | 120.0° |
| CB1 | CG1 | OD2 | 118.1° | 120.0° |
| HB21 | CB1 | HB3 | 112.0° | 109.5° |
| OD1 | CG1 | OD2 | 123.1° | 120.0° |
| CG1 | OD2 | HD2 | 109.5° | 117.0° |
| C3 | N2 | HN2 | 117.8° | 119.9° |
| N2 | C3 | C11 | 125.4° | 109.5° |
| N2 | C3 | H1 | 104.5° | 109.4° |
| N2 | C3 | H2A | 100.7° | 109.4° |
| C3 | N2 | C2 | 124.3° | 120.0° |
| HN2 | N2 | C2 | 117.9° | 120.0° |
| C11 | C3 | H1 | 104.5° | 109.5° |
| C11 | C3 | H2A | 100.7° | 109.5° |
| C3 | C11 | C21 | 120.4° | 120.0° |
| C3 | C11 | C6 | 120.9° | 120.0° |
| H1 | C3 | H2A | 123.0° | 109.5° |
| C21 | C11 | C6 | 118.7° | 120.0° |
| C11 | C21 | C31 | 120.6° | 120.0° |
| C11 | C21 | H2 | 119.7° | 120.0° |
| C11 | C6 | C5 | 121.2° | 120.0° |
| C11 | C6 | H6 | 119.4° | 120.0° |
| C31 | C21 | H2 | 119.7° | 120.0° |
| C21 | C31 | C4 | 120.5° | 120.0° |
| C21 | C31 | H3 | 119.8° | 120.0° |
| C4 | C31 | H3 | 119.8° | 120.0° |
| C31 | C4 | C5 | 119.4° | 120.0° |
| C31 | C4 | H4 | 120.3° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | N | C1 | HN | 180.0° | 179.8° |
| OH | N | C1 | O1 | 34.9° | 4.9° |
| OH | N | C1 | CA | 158.0° | 175.1° |
| C1 | N | OH | HOH | 23.4° | 179.9° |
| N | C1 | O1 | CA | 166.0° | 179.9° |
| N | C1 | CA | CB | 150.1° | 143.7° |
| N | C1 | CA | C | 80.8° | 96.3° |
| N | C1 | CA | HA | 32.1° | 23.7° |
| HN | N | OH | HOH | 156.6° | 0.3° |
| HN | N | C1 | O1 | 145.1° | 175.4° |
| HN | N | C1 | CA | 22.0° | 4.7° |
| O1 | C1 | CA | CB | 43.1° | 36.4° |
| O1 | C1 | CA | C | 86.0° | 83.6° |
| O1 | C1 | CA | HA | 161.1° | 156.4° |
| C1 | CA | CB | C | 132.5° | 120.0° |
| C1 | CA | CB | HA | 113.2° | 120.0° |
| C1 | CA | C | HA | 112.0° | 120.0° |
| C1 | CA | CB | CG | 87.4° | 65.0° |
| C1 | CA | CB | HB1 | 32.6° | 55.0° |
| C1 | CA | CB | HB2 | 157.5° | 175.0° |
| C1 | CA | C | O | 120.6° | 100.5° |
| C1 | CA | C | N1 | 58.1° | 79.4° |
| CB | CA | C | HA | 118.3° | 120.0° |
| CA | CB | CG | HB1 | 120.0° | 120.0° |
| CA | CB | CG | HB2 | 115.1° | 120.0° |
| CA | CB | HB1 | HB2 | 115.8° | 120.0° |
| CA | CB | CG | CD1 | 67.2° | 175.0° |
| CA | CB | CG | CD2 | 55.2° | 65.0° |
| CA | CB | CG | HG | 173.6° | 55.0° |
| CB | CA | C | O | 109.7° | 19.5° |
| CB | CA | C | N1 | 71.6° | 160.6° |
| C | CA | CB | CG | 140.1° | 175.0° |
| C | CA | CB | HB1 | 99.9° | 65.0° |
| C | CA | CB | HB2 | 25.0° | 55.0° |
| CA | C | O | N1 | 178.6° | 180.0° |
| CA | C | N1 | CA1 | 178.7° | 175.0° |
| CA | C | N1 | H | 1.3° | 4.9° |
| HA | CA | CB | CG | 25.8° | 55.0° |
| HA | CA | CB | HB1 | 145.8° | 175.0° |
| HA | CA | CB | HB2 | 89.3° | 65.0° |
| HA | CA | C | O | 8.6° | 139.5° |
| HA | CA | C | N1 | 170.2° | 40.5° |
| CG | CB | HB1 | HB2 | 115.9° | 120.0° |
| CB | CG | CD1 | CD2 | 123.8° | 120.0° |
| CB | CG | CD1 | HG | 117.7° | 120.0° |
| CB | CG | CD2 | HG | 117.7° | 120.0° |
| CB | CG | CD1 | HD11 | 173.6° | 59.9° |
| CB | CG | CD1 | HD12 | 53.6° | 180.0° |
| CB | CG | CD1 | HD13 | 66.4° | 60.0° |
| CB | CG | CD2 | HD21 | 132.2° | 60.0° |
| CB | CG | CD2 | HD22 | 107.8° | 60.0° |
| CB | CG | CD2 | HD23 | 12.2° | 180.0° |
| HB1 | CB | CG | CD1 | 172.8° | 55.0° |
| HB1 | CB | CG | CD2 | 64.8° | 175.0° |
| HB1 | CB | CG | HG | 53.6° | 65.0° |
| HB2 | CB | CG | CD1 | 47.9° | 65.0° |
| HB2 | CB | CG | CD2 | 170.3° | 55.0° |
| HB2 | CB | CG | HG | 71.3° | 175.0° |
| CD1 | CG | CD2 | HG | 119.3° | 120.0° |
| CG | CD1 | HD11 | HD12 | 120.0° | 120.1° |
| CG | CD1 | HD11 | HD13 | 120.0° | 119.9° |
| CG | CD1 | HD12 | HD13 | 120.0° | 120.0° |
| CD1 | CG | CD2 | HD21 | 104.7° | 60.0° |
| CD1 | CG | CD2 | HD22 | 15.3° | 179.9° |
| CD1 | CG | CD2 | HD23 | 135.3° | 60.0° |
| CD2 | CG | CD1 | HD11 | 62.6° | 60.0° |
| CD2 | CG | CD1 | HD12 | 177.4° | 60.0° |
| CD2 | CG | CD1 | HD13 | 57.4° | 179.9° |
| CG | CD2 | HD21 | HD22 | 120.0° | 120.0° |
| CG | CD2 | HD21 | HD23 | 120.0° | 119.9° |
| CG | CD2 | HD22 | HD23 | 120.0° | 119.9° |
| HG | CG | CD1 | HD11 | 55.9° | 179.9° |
| HG | CG | CD1 | HD12 | 64.1° | 60.0° |
| HG | CG | CD1 | HD13 | 175.9° | 60.1° |
| HG | CG | CD2 | HD21 | 14.5° | 180.0° |
| HG | CG | CD2 | HD22 | 134.6° | 59.9° |
| HG | CG | CD2 | HD23 | 105.4° | 60.0° |
| HD11 | CD1 | HD12 | HD13 | 120.0° | 119.9° |
| HD21 | CD2 | HD22 | HD23 | 120.0° | 120.1° |
| O | C | N1 | CA1 | 0.1° | 5.1° |
| O | C | N1 | H | 180.0° | 175.0° |
| CA1 | N1 | H | C | 180.0° | 179.9° |
| N1 | CA1 | C2 | CB1 | 122.3° | 120.0° |
| N1 | CA1 | C2 | HA1 | 119.3° | 120.1° |
| N1 | CA1 | CB1 | HA1 | 119.2° | 120.1° |
| N1 | CA1 | C2 | O2 | 167.3° | 0.1° |
| N1 | CA1 | CB1 | CG1 | 166.6° | 66.3° |
| N1 | CA1 | CB1 | HB21 | 46.6° | 53.6° |
| N1 | CA1 | CB1 | HB3 | 74.8° | 173.6° |
| N1 | CA1 | C2 | N2 | 12.3° | 180.0° |
| H | N1 | CA1 | C2 | 79.0° | 48.5° |
| H | N1 | CA1 | CB1 | 43.5° | 71.4° |
| H | N1 | CA1 | HA1 | 161.9° | 168.5° |
| C2 | CA1 | CB1 | HA1 | 119.0° | 119.9° |
| CA1 | C2 | O2 | N2 | 179.6° | 180.0° |
| C2 | CA1 | CB1 | CG1 | 71.7° | 173.6° |
| C2 | CA1 | CB1 | HB21 | 168.3° | 66.4° |
| C2 | CA1 | CB1 | HB3 | 47.0° | 53.6° |
| CA1 | C2 | N2 | C3 | 179.1° | 180.0° |
| CA1 | C2 | N2 | HN2 | 0.9° | 0.0° |
| C2 | CA1 | N1 | C | 101.1° | 131.4° |
| CB1 | CA1 | C2 | O2 | 45.0° | 120.1° |
| CA1 | CB1 | CG1 | HB21 | 120.0° | 119.9° |
| CA1 | CB1 | CG1 | HB3 | 118.6° | 120.0° |
| CA1 | CB1 | HB21 | HB3 | 118.7° | 120.0° |
| CA1 | CB1 | CG1 | OD1 | 76.1° | 8.1° |
| CA1 | CB1 | CG1 | OD2 | 104.0° | 171.9° |
| CB1 | CA1 | N1 | C | 136.5° | 108.7° |
| CB1 | CA1 | C2 | N2 | 134.6° | 60.0° |
| HA1 | CA1 | C2 | O2 | 73.4° | 120.0° |
| HA1 | CA1 | CB1 | CG1 | 47.3° | 53.7° |
| HA1 | CA1 | CB1 | HB21 | 72.7° | 173.7° |
| HA1 | CA1 | CB1 | HB3 | 166.0° | 66.3° |
| HA1 | CA1 | N1 | C | 18.0° | 11.4° |
| HA1 | CA1 | C2 | N2 | 107.0° | 60.0° |
| O2 | C2 | N2 | C3 | 1.3° | 0.0° |
| O2 | C2 | N2 | HN2 | 178.7° | 180.0° |
| CG1 | CB1 | HB21 | HB3 | 118.7° | 120.1° |
| CB1 | CG1 | OD1 | OD2 | 179.8° | 180.0° |
| CB1 | CG1 | OD2 | HD2 | 179.8° | 180.0° |
| HB21 | CB1 | CG1 | OD1 | 43.9° | 128.0° |
| HB21 | CB1 | CG1 | OD2 | 136.0° | 52.0° |
| HB3 | CB1 | CG1 | OD1 | 165.2° | 111.9° |
| HB3 | CB1 | CG1 | OD2 | 14.6° | 68.1° |
| OD1 | CG1 | OD2 | HD2 | 0.0° | 0.0° |
| C3 | N2 | HN2 | C2 | 180.0° | 180.0° |
| N2 | C3 | C11 | H1 | 120.0° | 120.0° |
| N2 | C3 | C11 | H2A | 111.5° | 120.0° |
| N2 | C3 | H1 | H2A | 113.4° | 119.9° |
| N2 | C3 | C11 | C21 | 160.0° | 90.0° |
| N2 | C3 | C11 | C6 | 21.6° | 90.2° |
| HN2 | N2 | C3 | C11 | 110.4° | 0.0° |
| HN2 | N2 | C3 | H1 | 9.6° | 120.0° |
| HN2 | N2 | C3 | H2A | 138.1° | 120.0° |
| C11 | C3 | H1 | H2A | 113.4° | 120.0° |
| C3 | C11 | C21 | C6 | 178.4° | 179.8° |
| C3 | C11 | C21 | C31 | 178.2° | 180.0° |
| C3 | C11 | C21 | H2 | 1.7° | 0.0° |
| C3 | C11 | C6 | C5 | 178.3° | 179.8° |
| C3 | C11 | C6 | H6 | 1.7° | 0.1° |
| C11 | C3 | N2 | C2 | 69.6° | 180.0° |
| H1 | C3 | C11 | C21 | 79.9° | 30.0° |
| H1 | C3 | C11 | C6 | 98.4° | 149.8° |
| H1 | C3 | N2 | C2 | 170.4° | 60.0° |
| H2A | C3 | C11 | C21 | 48.5° | 150.0° |
| H2A | C3 | C11 | C6 | 133.1° | 29.7° |
| H2A | C3 | N2 | C2 | 41.9° | 60.0° |
| C11 | C21 | C31 | H2 | 180.0° | 180.0° |
| C11 | C21 | C31 | C4 | 0.0° | 0.0° |
| C11 | C21 | C31 | H3 | 180.0° | 179.9° |
| C21 | C11 | C6 | C5 | 0.1° | 0.4° |
| C21 | C11 | C6 | H6 | 179.9° | 179.7° |
| C6 | C11 | C21 | C31 | 0.2° | 0.2° |
| C6 | C11 | C21 | H2 | 179.9° | 179.8° |
| C11 | C6 | C5 | C4 | 0.0° | 0.4° |
| C11 | C6 | C5 | H6 | 180.0° | 179.9° |
| C11 | C6 | C5 | H5 | 180.0° | 179.8° |
| C21 | C31 | C4 | H3 | 180.0° | 179.9° |
| C21 | C31 | C4 | C5 | 0.2° | 0.0° |
| C21 | C31 | C4 | H4 | 179.8° | 179.9° |
| H2 | C21 | C31 | C4 | 180.0° | 180.0° |
| H2 | C21 | C31 | H3 | 0.0° | 0.1° |
| C31 | C4 | C5 | H4 | 180.0° | 179.9° |
| C31 | C4 | C5 | C6 | 0.2° | 0.2° |
| C31 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C31 | C4 | C5 | 179.8° | 179.9° |
| H3 | C31 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
