PRD_000310
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | CA | sing | 1.46Å | 1.48Å | |
N | C4 | sing | 1.35Å | 1.33Å | |
CA | C | sing | 1.51Å | 1.55Å | |
CA | CB | sing | 1.53Å | 1.57Å | |
C | O | doub | 1.21Å | 1.23Å | |
C | N2 | sing | 1.35Å | 1.35Å | |
CB | CG1 | sing | 1.53Å | 1.54Å | |
CB | CG2 | sing | 1.53Å | 1.54Å | |
CG1 | CD1 | sing | 1.53Å | 1.52Å | |
N2 | CA1 | sing | 1.47Å | 1.47Å | |
N2 | CD3 | sing | 1.47Å | 1.48Å | |
CA1 | C7 | sing | 1.51Å | 1.55Å | |
CA1 | CB1 | sing | 1.54Å | 1.54Å | |
C7 | O3 | doub | 1.21Å | 1.25Å | |
C7 | OXT | sing | 1.34Å | 1.25Å | |
CB1 | CG3 | sing | 1.55Å | 1.52Å | |
CG3 | CD3 | sing | 1.55Å | 1.51Å | |
O1 | C1 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C1 | O5 | sing | 1.34Å | 1.39Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.58Å | |
C3 | C4 | sing | 1.51Å | 1.54Å | |
C4 | O4 | doub | 1.21Å | 1.22Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.45Å | 1.44Å | |
N | HN | sing | 0.97Å | 1.00Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
CB | HB | sing | 1.09Å | 1.10Å | |
CG1 | HG1 | sing | 1.09Å | 1.10Å | |
CG1 | HG1A | sing | 1.09Å | 1.10Å | |
CG2 | HG2 | sing | 1.09Å | 1.10Å | |
CG2 | HG2A | sing | 1.09Å | 1.10Å | |
CG2 | HG2B | sing | 1.09Å | 1.10Å | |
CD1 | HD1 | sing | 1.09Å | 1.10Å | |
CD1 | HD1A | sing | 1.09Å | 1.10Å | |
CD1 | HD1B | sing | 1.09Å | 1.10Å | |
CA1 | HA1 | sing | 1.09Å | 1.10Å | |
CB1 | HB1 | sing | 1.09Å | 1.10Å | |
CB1 | HB1A | sing | 1.09Å | 1.10Å | |
CG3 | HG3 | sing | 1.09Å | 1.10Å | |
CG3 | HG3A | sing | 1.09Å | 1.10Å | |
CD3 | HD3 | sing | 1.09Å | 1.10Å | |
CD3 | HD3A | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C6 | H6B | sing | 1.09Å | 1.10Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA | N | C4 | 124.1° | 120.0° |
N | CA | C | 122.7° | 109.5° |
N | CA | CB | 111.0° | 109.5° |
CA | N | HN | 117.9° | 120.1° |
N | CA | HA | 97.4° | 109.6° |
N | C4 | C3 | 117.4° | 120.0° |
N | C4 | O4 | 123.0° | 120.0° |
C4 | N | HN | 117.9° | 119.9° |
C | CA | CB | 106.8° | 109.4° |
CA | C | O | 121.0° | 120.0° |
CA | C | N2 | 116.9° | 120.0° |
C | CA | HA | 102.4° | 109.4° |
CA | CB | CG1 | 110.3° | 109.5° |
CA | CB | CG2 | 110.8° | 109.5° |
CB | CA | HA | 116.5° | 109.5° |
CA | CB | HB | 108.5° | 109.5° |
O | C | N2 | 122.0° | 120.0° |
C | N2 | CA1 | 125.9° | 125.6° |
C | N2 | CD3 | 122.1° | 125.6° |
CG1 | CB | CG2 | 111.1° | 109.5° |
CB | CG1 | CD1 | 113.5° | 109.5° |
CG1 | CB | HB | 108.3° | 109.4° |
CB | CG1 | HG1 | 108.1° | 109.5° |
CB | CG1 | HG1A | 107.2° | 109.5° |
CG2 | CB | HB | 107.8° | 109.5° |
CB | CG2 | HG2 | 109.5° | 109.4° |
CB | CG2 | HG2A | 109.4° | 109.5° |
CB | CG2 | HG2B | 109.4° | 109.5° |
CD1 | CG1 | HG1 | 108.1° | 109.4° |
CD1 | CG1 | HG1A | 107.2° | 109.5° |
CG1 | CD1 | HD1 | 109.5° | 109.5° |
CG1 | CD1 | HD1A | 109.5° | 109.5° |
CG1 | CD1 | HD1B | 109.5° | 109.5° |
CA1 | N2 | CD3 | 109.8° | 108.7° |
N2 | CA1 | C7 | 109.2° | 109.9° |
N2 | CA1 | CB1 | 103.1° | 107.3° |
N2 | CA1 | HA1 | 113.8° | 109.9° |
N2 | CD3 | CG3 | 101.3° | 104.9° |
N2 | CD3 | HD3 | 112.3° | 110.4° |
N2 | CD3 | HD3A | 114.0° | 110.4° |
C7 | CA1 | CB1 | 109.9° | 109.8° |
CA1 | C7 | O3 | 118.8° | 120.0° |
CA1 | C7 | OXT | 119.7° | 120.0° |
C7 | CA1 | HA1 | 107.5° | 109.9° |
CA1 | CB1 | CG3 | 104.5° | 102.9° |
CB1 | CA1 | HA1 | 113.1° | 110.0° |
CA1 | CB1 | HB1 | 111.2° | 110.7° |
CA1 | CB1 | HB1A | 112.2° | 110.7° |
O3 | C7 | OXT | 121.4° | 120.0° |
C7 | OXT | HXT | 109.5° | 117.0° |
CB1 | CG3 | CD3 | 101.1° | 101.7° |
CG3 | CB1 | HB1 | 111.1° | 110.8° |
CG3 | CB1 | HB1A | 112.2° | 110.7° |
CB1 | CG3 | HG3 | 112.4° | 111.0° |
CB1 | CG3 | HG3A | 114.1° | 111.0° |
CD3 | CG3 | HG3 | 112.4° | 111.1° |
CD3 | CG3 | HG3A | 114.1° | 110.8° |
CG3 | CD3 | HD3 | 112.3° | 110.4° |
CG3 | CD3 | HD3A | 114.0° | 110.2° |
O1 | C1 | C2 | 122.8° | 119.9° |
O1 | C1 | O5 | 125.1° | 120.1° |
C2 | C1 | O5 | 112.0° | 120.0° |
C1 | C2 | O2 | 109.7° | 109.5° |
C1 | C2 | C3 | 109.9° | 109.5° |
C1 | C2 | H2 | 109.3° | 109.4° |
C1 | O5 | C5 | 122.6° | 117.0° |
O2 | C2 | C3 | 110.1° | 109.5° |
O2 | C2 | H2 | 109.0° | 109.4° |
C2 | O2 | HO2 | 109.5° | 113.9° |
C2 | C3 | C4 | 111.8° | 109.5° |
C3 | C2 | H2 | 108.9° | 109.5° |
C2 | C3 | H3 | 108.7° | 109.5° |
C2 | C3 | H3A | 108.1° | 109.5° |
C3 | C4 | O4 | 119.5° | 120.0° |
C4 | C3 | H3 | 108.7° | 109.5° |
C4 | C3 | H3A | 108.2° | 109.5° |
C6 | C5 | O5 | 109.8° | 109.5° |
C6 | C5 | H5 | 109.4° | 109.5° |
C6 | C5 | H5A | 109.3° | 109.4° |
C5 | C6 | H6 | 109.5° | 109.5° |
C5 | C6 | H6A | 109.5° | 109.5° |
C5 | C6 | H6B | 109.4° | 109.5° |
O5 | C5 | H5 | 109.4° | 109.5° |
O5 | C5 | H5A | 109.2° | 109.5° |
HG1 | CG1 | HG1A | 112.7° | 109.5° |
HG2 | CG2 | HG2A | 109.4° | 109.5° |
HG2 | CG2 | HG2B | 109.5° | 109.4° |
HG2A | CG2 | HG2B | 109.5° | 109.5° |
HD1 | CD1 | HD1A | 109.5° | 109.4° |
HD1 | CD1 | HD1B | 109.4° | 109.5° |
HD1A | CD1 | HD1B | 109.5° | 109.5° |
HB1 | CB1 | HB1A | 105.7° | 110.8° |
HG3 | CG3 | HG3A | 103.2° | 110.9° |
HD3 | CD3 | HD3A | 103.3° | 110.5° |
H3 | C3 | H3A | 111.3° | 109.4° |
H5 | C5 | H5A | 109.7° | 109.5° |
H6 | C6 | H6A | 109.5° | 109.4° |
H6 | C6 | H6B | 109.4° | 109.4° |
H6A | C6 | H6B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA | N | C4 | HN | 179.9° | 179.7° |
N | CA | C | CB | 129.7° | 120.0° |
N | CA | C | HA | 107.4° | 120.1° |
N | CA | CB | HA | 110.2° | 120.1° |
N | CA | C | O | 39.2° | 11.8° |
N | CA | C | N2 | 138.1° | 168.1° |
N | CA | CB | CG1 | 68.7° | 51.3° |
N | CA | CB | CG2 | 54.7° | 68.7° |
CA | N | C4 | C3 | 176.7° | 176.8° |
CA | N | C4 | O4 | 4.4° | 3.2° |
N | CA | CB | HB | 172.8° | 171.3° |
C4 | N | CA | C | 54.0° | 144.4° |
C4 | N | CA | CB | 178.1° | 95.7° |
N | C4 | C3 | C2 | 42.2° | 180.0° |
N | C4 | C3 | O4 | 179.0° | 180.0° |
C4 | N | CA | HA | 56.0° | 24.4° |
N | C4 | C3 | H3 | 77.8° | 59.9° |
N | C4 | C3 | H3A | 161.2° | 60.0° |
C | CA | CB | HA | 113.7° | 119.9° |
CA | C | O | N2 | 177.2° | 180.0° |
C | CA | CB | CG1 | 67.4° | 68.7° |
C | CA | CB | CG2 | 169.2° | 171.3° |
CA | C | N2 | CA1 | 179.0° | 173.3° |
CA | C | N2 | CD3 | 19.9° | 6.4° |
C | CA | N | HN | 126.1° | 35.3° |
C | CA | CB | HB | 51.1° | 51.3° |
CB | CA | C | O | 90.5° | 108.2° |
CB | CA | C | N2 | 92.2° | 71.9° |
CA | CB | CG1 | CG2 | 123.2° | 120.0° |
CA | CB | CG1 | HB | 118.6° | 120.0° |
CA | CB | CG2 | HB | 118.6° | 120.0° |
CA | CB | CG1 | CD1 | 171.5° | 70.6° |
CB | CA | N | HN | 1.9° | 84.6° |
CA | CB | CG1 | HG1 | 68.6° | 169.5° |
CA | CB | CG1 | HG1A | 53.2° | 49.4° |
CA | CB | CG2 | HG2 | 67.9° | 67.1° |
CA | CB | CG2 | HG2A | 172.1° | 172.8° |
CA | CB | CG2 | HG2B | 52.1° | 52.8° |
O | C | N2 | CA1 | 3.7° | 6.7° |
O | C | N2 | CD3 | 157.4° | 173.6° |
O | C | CA | HA | 146.6° | 131.9° |
C | N2 | CA1 | CD3 | 163.0° | 179.7° |
C | N2 | CA1 | C7 | 88.5° | 61.7° |
C | N2 | CA1 | CB1 | 154.6° | 178.9° |
C | N2 | CD3 | CG3 | 130.5° | 155.9° |
N2 | C | CA | HA | 30.8° | 48.1° |
C | N2 | CA1 | HA1 | 31.6° | 59.4° |
C | N2 | CD3 | HD3 | 10.5° | 37.0° |
C | N2 | CD3 | HD3A | 106.5° | 85.4° |
CG1 | CB | CG2 | HB | 118.4° | 120.0° |
CB | CG1 | CD1 | HG1 | 120.0° | 120.0° |
CB | CG1 | CD1 | HG1A | 118.2° | 120.0° |
CG1 | CB | CA | HA | 178.9° | 171.3° |
CB | CG1 | HG1 | HG1A | 118.4° | 120.0° |
CG1 | CB | CG2 | HG2 | 55.0° | 52.9° |
CG1 | CB | CG2 | HG2A | 64.9° | 67.2° |
CG1 | CB | CG2 | HG2B | 175.1° | 172.8° |
CB | CG1 | CD1 | HD1 | 174.5° | 163.7° |
CB | CG1 | CD1 | HD1A | 54.5° | 76.4° |
CB | CG1 | CD1 | HD1B | 65.5° | 43.6° |
CG2 | CB | CG1 | CD1 | 65.3° | 169.4° |
CG2 | CB | CA | HA | 55.5° | 51.4° |
CG2 | CB | CG1 | HG1 | 54.6° | 49.5° |
CG2 | CB | CG1 | HG1A | 176.5° | 70.6° |
CB | CG2 | HG2 | HG2A | 120.0° | 120.1° |
CB | CG2 | HG2 | HG2B | 120.0° | 120.0° |
CB | CG2 | HG2A | HG2B | 120.0° | 120.1° |
CD1 | CG1 | CB | HB | 52.8° | 49.4° |
CD1 | CG1 | HG1 | HG1A | 118.3° | 120.0° |
CG1 | CD1 | HD1 | HD1A | 120.0° | 119.9° |
CG1 | CD1 | HD1 | HD1B | 120.0° | 120.0° |
CG1 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
N2 | CA1 | C7 | CB1 | 112.5° | 117.8° |
N2 | CA1 | C7 | HA1 | 124.0° | 121.1° |
N2 | CA1 | CB1 | HA1 | 123.4° | 119.5° |
N2 | CA1 | C7 | O3 | 8.9° | 8.6° |
N2 | CA1 | C7 | OXT | 173.7° | 171.3° |
N2 | CA1 | CB1 | CG3 | 19.8° | 22.2° |
CA1 | N2 | CD3 | CG3 | 33.3° | 23.8° |
N2 | CA1 | CB1 | HB1 | 100.2° | 96.2° |
N2 | CA1 | CB1 | HB1A | 141.6° | 140.6° |
CA1 | N2 | CD3 | HD3 | 153.3° | 142.7° |
CA1 | N2 | CD3 | HD3A | 89.7° | 94.9° |
CD3 | N2 | CA1 | C7 | 108.4° | 118.6° |
CD3 | N2 | CA1 | CB1 | 8.4° | 0.8° |
N2 | CD3 | CG3 | CB1 | 43.9° | 36.7° |
N2 | CD3 | CG3 | HD3 | 120.0° | 118.9° |
N2 | CD3 | CG3 | HD3A | 122.9° | 118.8° |
CD3 | N2 | CA1 | HA1 | 131.4° | 120.4° |
N2 | CD3 | CG3 | HG3 | 163.9° | 154.8° |
N2 | CD3 | CG3 | HG3A | 79.0° | 81.4° |
N2 | CD3 | HD3 | HD3A | 123.3° | 122.3° |
C7 | CA1 | CB1 | HA1 | 120.2° | 121.1° |
CA1 | C7 | O3 | OXT | 177.4° | 179.9° |
C7 | CA1 | CB1 | CG3 | 136.1° | 141.6° |
C7 | CA1 | CB1 | HB1 | 16.2° | 23.2° |
C7 | CA1 | CB1 | HB1A | 102.0° | 100.0° |
CA1 | C7 | OXT | HXT | 177.4° | 180.0° |
CB1 | CA1 | C7 | O3 | 103.6° | 109.2° |
CB1 | CA1 | C7 | OXT | 73.8° | 70.9° |
CA1 | CB1 | CG3 | HB1 | 120.0° | 118.4° |
CA1 | CB1 | CG3 | HB1A | 121.9° | 118.3° |
CA1 | CB1 | CG3 | CD3 | 39.8° | 35.4° |
CA1 | CB1 | HB1 | HB1A | 122.0° | 123.2° |
CA1 | CB1 | CG3 | HG3 | 159.8° | 153.6° |
CA1 | CB1 | CG3 | HG3A | 83.1° | 82.6° |
O3 | C7 | CA1 | HA1 | 132.8° | 129.7° |
O3 | C7 | OXT | HXT | 0.0° | 0.1° |
OXT | C7 | CA1 | HA1 | 49.7° | 50.2° |
CB1 | CG3 | CD3 | HG3 | 120.0° | 118.1° |
CB1 | CG3 | CD3 | HG3A | 122.9° | 118.1° |
CG3 | CB1 | CA1 | HA1 | 103.7° | 97.3° |
CG3 | CB1 | HB1 | HB1A | 122.0° | 123.3° |
CB1 | CG3 | HG3 | HG3A | 123.4° | 123.9° |
CB1 | CG3 | CD3 | HD3 | 163.9° | 155.6° |
CB1 | CG3 | CD3 | HD3A | 79.0° | 82.1° |
CD3 | CG3 | CB1 | HB1 | 80.2° | 83.0° |
CD3 | CG3 | CB1 | HB1A | 161.7° | 153.7° |
CD3 | CG3 | HG3 | HG3A | 123.4° | 123.7° |
CG3 | CD3 | HD3 | HD3A | 123.3° | 122.2° |
O1 | C1 | C2 | O5 | 179.1° | 179.9° |
O1 | C1 | C2 | O2 | 38.5° | 5.1° |
O1 | C1 | C2 | C3 | 82.7° | 115.0° |
O1 | C1 | O5 | C5 | 38.2° | 0.1° |
O1 | C1 | C2 | H2 | 157.9° | 125.0° |
C1 | C2 | O2 | C3 | 121.1° | 120.1° |
C1 | C2 | O2 | H2 | 119.6° | 120.0° |
C1 | C2 | C3 | H2 | 119.6° | 120.0° |
C1 | C2 | C3 | C4 | 171.7° | 175.0° |
C2 | C1 | O5 | C5 | 142.8° | 180.0° |
C1 | C2 | O2 | HO2 | 122.6° | 60.1° |
C1 | C2 | C3 | H3 | 68.3° | 54.9° |
C1 | C2 | C3 | H3A | 52.7° | 65.0° |
O5 | C1 | C2 | O2 | 142.5° | 175.0° |
O5 | C1 | C2 | C3 | 96.3° | 64.9° |
C1 | O5 | C5 | C6 | 125.7° | 180.0° |
O5 | C1 | C2 | H2 | 23.0° | 55.0° |
C1 | O5 | C5 | H5 | 5.7° | 60.0° |
C1 | O5 | C5 | H5A | 114.4° | 60.0° |
O2 | C2 | C3 | H2 | 119.4° | 120.0° |
O2 | C2 | C3 | C4 | 50.7° | 65.0° |
O2 | C2 | C3 | H3 | 170.7° | 175.0° |
O2 | C2 | C3 | H3A | 68.3° | 55.0° |
C2 | C3 | C4 | H3 | 120.0° | 120.1° |
C2 | C3 | C4 | H3A | 119.0° | 120.0° |
C2 | C3 | C4 | O4 | 138.8° | 0.0° |
C3 | C2 | O2 | HO2 | 116.4° | 60.0° |
C2 | C3 | H3 | H3A | 119.0° | 120.0° |
C3 | C4 | N | HN | 3.3° | 3.5° |
C4 | C3 | C2 | H2 | 68.7° | 55.0° |
C4 | C3 | H3 | H3A | 119.1° | 120.0° |
O4 | C4 | N | HN | 175.6° | 176.5° |
O4 | C4 | C3 | H3 | 101.2° | 120.0° |
O4 | C4 | C3 | H3A | 19.8° | 120.0° |
C6 | C5 | O5 | H5 | 120.0° | 120.0° |
C6 | C5 | O5 | H5A | 119.9° | 120.0° |
C6 | C5 | H5 | H5A | 119.9° | 120.0° |
C5 | C6 | H6 | H6A | 120.0° | 120.0° |
C5 | C6 | H6 | H6B | 120.0° | 120.1° |
C5 | C6 | H6A | H6B | 120.0° | 120.1° |
O5 | C5 | H5 | H5A | 119.8° | 120.1° |
O5 | C5 | C6 | H6 | 0.2° | 60.0° |
O5 | C5 | C6 | H6A | 119.8° | 60.0° |
O5 | C5 | C6 | H6B | 120.2° | 180.0° |
HN | N | CA | HA | 124.0° | 155.3° |
HA | CA | CB | HB | 62.6° | 68.7° |
HB | CB | CG1 | HG1 | 172.8° | 70.5° |
HB | CB | CG1 | HG1A | 65.4° | 169.5° |
HB | CB | CG2 | HG2 | 173.5° | 172.8° |
HB | CB | CG2 | HG2A | 53.5° | 52.8° |
HB | CB | CG2 | HG2B | 66.5° | 67.3° |
HG1 | CG1 | CD1 | HD1 | 65.5° | 43.7° |
HG1 | CG1 | CD1 | HD1A | 174.5° | 163.6° |
HG1 | CG1 | CD1 | HD1B | 54.5° | 76.3° |
HG1A | CG1 | CD1 | HD1 | 56.3° | 76.3° |
HG1A | CG1 | CD1 | HD1A | 63.7° | 43.6° |
HG1A | CG1 | CD1 | HD1B | 176.2° | 163.6° |
HG2 | CG2 | HG2A | HG2B | 120.0° | 119.9° |
HD1 | CD1 | HD1A | HD1B | 120.0° | 120.1° |
HA1 | CA1 | CB1 | HB1 | 136.3° | 144.3° |
HA1 | CA1 | CB1 | HB1A | 18.2° | 21.1° |
HB1 | CB1 | CG3 | HG3 | 39.8° | 35.2° |
HB1 | CB1 | CG3 | HG3A | 156.9° | 159.1° |
HB1A | CB1 | CG3 | HG3 | 78.3° | 88.1° |
HB1A | CB1 | CG3 | HG3A | 38.7° | 35.7° |
HG3 | CG3 | CD3 | HD3 | 76.1° | 86.2° |
HG3 | CG3 | CD3 | HD3A | 41.0° | 36.1° |
HG3A | CG3 | CD3 | HD3 | 41.0° | 37.6° |
HG3A | CG3 | CD3 | HD3A | 158.1° | 159.9° |
H2 | C2 | O2 | HO2 | 2.9° | 180.0° |
H2 | C2 | C3 | H3 | 51.3° | 65.1° |
H2 | C2 | C3 | H3A | 172.3° | 175.0° |
H5 | C5 | C6 | H6 | 119.8° | 60.0° |
H5 | C5 | C6 | H6A | 120.2° | 180.0° |
H5 | C5 | C6 | H6B | 0.1° | 60.0° |
H5A | C5 | C6 | H6 | 120.1° | 180.0° |
H5A | C5 | C6 | H6A | 0.0° | 60.0° |
H5A | C5 | C6 | H6B | 120.0° | 60.0° |
H6 | C6 | H6A | H6B | 120.0° | 119.9° |