PL2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
N1 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | C2A | sing | 1.49Å | 1.54Å | |
C2A | H2A1 | sing | 1.10Å | 1.10Å | |
C2A | H2A2 | sing | 1.10Å | 1.10Å | |
C2A | H2A3 | sing | 1.10Å | 1.10Å | |
C3 | O3 | sing | 1.36Å | 1.36Å | |
C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C4A | sing | 1.50Å | 1.56Å | |
C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
C4A | N | sing | 1.46Å | 1.48Å | |
C4A | H4A1 | sing | 1.09Å | 1.10Å | |
C4A | H4A2 | sing | 1.10Å | 1.10Å | |
C5 | C5M | sing | 1.49Å | 1.54Å | |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | H6 | sing | 1.09Å | 1.08Å | |
P | OP2 | doub | 1.50Å | 1.60Å | |
P | OP4 | sing | 1.62Å | 1.61Å | |
P | OP1 | sing | 1.62Å | 1.49Å | |
P | OP3 | sing | 1.62Å | 1.63Å | |
N | CA | sing | 1.46Å | 1.47Å | |
N | HN | sing | 1.02Å | 1.00Å | |
CA | CB | sing | 1.52Å | 1.54Å | |
CA | HA1 | sing | 1.09Å | 1.10Å | |
CA | HA2 | sing | 1.09Å | 1.10Å | |
CG | CD | sing | 1.53Å | 1.55Å | |
CG | CB | sing | 1.53Å | 1.53Å | |
CG | HG1 | sing | 1.10Å | 1.10Å | |
CG | HG2 | sing | 1.10Å | 1.10Å | |
OP3 | HOP3 | sing | 0.98Å | 0.95Å | |
OP1 | HOP1 | sing | 0.98Å | 0.95Å | |
OP4 | C5M | sing | 1.42Å | 1.38Å | |
C5M | H5M1 | sing | 1.10Å | 1.10Å | |
C5M | H5M2 | sing | 1.10Å | 1.10Å | |
CB | HB1 | sing | 1.10Å | 1.10Å | |
CB | HB2 | sing | 1.10Å | 1.10Å | |
CD | NE | sing | 1.44Å | 1.48Å | |
CD | HD1 | sing | 1.09Å | 1.10Å | |
CD | HD2 | sing | 1.09Å | 1.10Å | |
NE | CZ | sing | 1.38Å | 1.34Å | |
NE | HNE | sing | 1.02Å | 1.00Å | |
CZ | NH1 | sing | 1.37Å | 1.34Å | |
CZ | NH2 | doub | 1.31Å | 1.36Å | |
NH2 | HNH2 | sing | 1.03Å | 1.00Å | |
NH1 | HH11 | sing | 1.01Å | 1.00Å | |
NH1 | HH12 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 122.2° | 116.4° |
N1 | C2 | C3 | 118.6° | 124.1° |
N1 | C2 | C2A | 120.1° | 115.9° |
N1 | C6 | C5 | 121.2° | 124.0° |
N1 | C6 | H6 | 119.4° | 114.7° |
C3 | C2 | C2A | 121.3° | 120.1° |
C2 | C3 | O3 | 117.4° | 121.1° |
C2 | C3 | C4 | 121.7° | 117.7° |
C2 | C2A | H2A1 | 109.5° | 110.3° |
C2 | C2A | H2A2 | 109.4° | 111.1° |
C2 | C2A | H2A3 | 109.5° | 111.1° |
H2A1 | C2A | H2A2 | 109.5° | 108.6° |
H2A1 | C2A | H2A3 | 109.4° | 108.6° |
H2A2 | C2A | H2A3 | 109.5° | 107.0° |
O3 | C3 | C4 | 120.9° | 121.2° |
C3 | O3 | HO3 | 109.5° | 110.4° |
C3 | C4 | C4A | 123.3° | 119.8° |
C3 | C4 | C5 | 116.3° | 120.2° |
C4A | C4 | C5 | 120.5° | 120.0° |
C4 | C4A | N | 112.7° | 112.0° |
C4 | C4A | H4A1 | 108.4° | 110.6° |
C4 | C4A | H4A2 | 107.7° | 111.0° |
C4 | C5 | C5M | 120.6° | 122.3° |
C4 | C5 | C6 | 120.1° | 117.7° |
N | C4A | H4A1 | 108.4° | 107.9° |
N | C4A | H4A2 | 107.7° | 107.7° |
C4A | N | CA | 111.4° | 111.0° |
C4A | N | HN | 108.8° | 109.2° |
H4A1 | C4A | H4A2 | 112.0° | 107.3° |
C5M | C5 | C6 | 119.3° | 120.0° |
C5 | C5M | OP4 | 119.4° | 109.4° |
C5 | C5M | H5M1 | 106.3° | 111.5° |
C5 | C5M | H5M2 | 103.9° | 111.2° |
C5 | C6 | H6 | 119.4° | 121.2° |
OP2 | P | OP4 | 103.5° | 115.1° |
OP2 | P | OP1 | 111.8° | 115.0° |
OP2 | P | OP3 | 106.2° | 115.3° |
OP4 | P | OP1 | 114.1° | 102.7° |
OP4 | P | OP3 | 108.1° | 103.8° |
P | OP4 | C5M | 110.0° | 118.3° |
OP1 | P | OP3 | 112.4° | 103.3° |
P | OP1 | HOP1 | 109.5° | 119.0° |
P | OP3 | HOP3 | 109.5° | 118.9° |
CA | N | HN | 108.8° | 109.3° |
N | CA | CB | 111.4° | 111.7° |
N | CA | HA1 | 108.8° | 108.2° |
N | CA | HA2 | 108.4° | 107.5° |
CB | CA | HA1 | 108.8° | 111.3° |
CB | CA | HA2 | 108.4° | 110.0° |
CA | CB | CG | 110.9° | 112.1° |
CA | CB | HB1 | 109.0° | 108.8° |
CA | CB | HB2 | 108.7° | 109.2° |
HA1 | CA | HA2 | 111.1° | 108.0° |
CD | CG | CB | 111.1° | 112.5° |
CD | CG | HG1 | 108.9° | 109.5° |
CD | CG | HG2 | 108.5° | 108.5° |
CG | CD | NE | 106.3° | 112.4° |
CG | CD | HD1 | 110.5° | 110.0° |
CG | CD | HD2 | 111.3° | 111.3° |
CB | CG | HG1 | 108.9° | 109.8° |
CB | CG | HG2 | 108.6° | 109.1° |
CG | CB | HB1 | 109.0° | 109.3° |
CG | CB | HB2 | 108.7° | 109.9° |
HG1 | CG | HG2 | 110.8° | 107.2° |
OP4 | C5M | H5M1 | 106.3° | 108.6° |
OP4 | C5M | H5M2 | 104.0° | 108.6° |
H5M1 | C5M | H5M2 | 117.7° | 107.3° |
HB1 | CB | HB2 | 110.6° | 107.3° |
NE | CD | HD1 | 110.6° | 106.9° |
NE | CD | HD2 | 111.2° | 107.8° |
CD | NE | CZ | 126.1° | 127.2° |
CD | NE | HNE | 117.0° | 116.1° |
HD1 | CD | HD2 | 107.0° | 108.2° |
CZ | NE | HNE | 116.9° | 116.7° |
NE | CZ | NH1 | 120.7° | 116.8° |
NE | CZ | NH2 | 119.0° | 121.5° |
NH1 | CZ | NH2 | 120.2° | 121.7° |
CZ | NH1 | HH11 | 110.5° | 122.3° |
CZ | NH1 | HH12 | 124.7° | 120.9° |
CZ | NH2 | HNH2 | 110.5° | 108.5° |
HH11 | NH1 | HH12 | 124.7° | 116.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | C2A | 179.9° | 180.0° |
N1 | C2 | C2A | H2A1 | 116.7° | 166.6° |
N1 | C2 | C2A | H2A2 | 123.3° | 72.9° |
N1 | C2 | C2A | H2A3 | 3.2° | 46.1° |
N1 | C2 | C3 | O3 | 179.2° | 179.9° |
N1 | C2 | C3 | C4 | 0.3° | 0.0° |
C2 | N1 | C6 | C5 | 0.1° | 0.1° |
C2 | N1 | C6 | H6 | 179.9° | 180.0° |
C6 | N1 | C2 | C3 | 0.2° | 0.1° |
C6 | N1 | C2 | C2A | 179.7° | 180.0° |
N1 | C6 | C5 | C4 | 0.3° | 0.1° |
N1 | C6 | C5 | C5M | 179.7° | 179.9° |
N1 | C6 | C5 | H6 | 180.0° | 179.9° |
C3 | C2 | C2A | H2A1 | 63.2° | 13.5° |
C3 | C2 | C2A | H2A2 | 56.8° | 107.1° |
C3 | C2 | C2A | H2A3 | 176.8° | 134.0° |
C2 | C3 | O3 | C4 | 178.9° | 179.9° |
C2 | C3 | O3 | HO3 | 112.1° | 144.4° |
C2 | C3 | C4 | C4A | 179.4° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C2A | H2A1 | H2A2 | 120.0° | 122.0° |
C2 | C2A | H2A1 | H2A3 | 120.0° | 122.0° |
C2 | C2A | H2A2 | H2A3 | 120.0° | 121.4° |
C2A | C2 | C3 | O3 | 0.7° | 0.0° |
C2A | C2 | C3 | C4 | 179.6° | 180.0° |
H2A1 | C2A | H2A2 | H2A3 | 120.0° | 117.1° |
O3 | C3 | C4 | C4A | 1.7° | 0.1° |
O3 | C3 | C4 | C5 | 178.9° | 180.0° |
C4 | C3 | O3 | HO3 | 66.8° | 35.5° |
C3 | C4 | C4A | C5 | 179.3° | 180.0° |
C3 | C4 | C4A | N | 27.6° | 90.0° |
C3 | C4 | C4A | H4A1 | 92.4° | 30.4° |
C3 | C4 | C4A | H4A2 | 146.2° | 149.5° |
C3 | C4 | C5 | C5M | 179.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C4 | C4A | N | H4A1 | 120.0° | 122.0° |
C4 | C4A | N | H4A2 | 118.6° | 122.4° |
C4 | C4A | H4A1 | H4A2 | 118.7° | 121.3° |
C4A | C4 | C5 | C5M | 0.8° | 0.0° |
C4A | C4 | C5 | C6 | 179.1° | 180.0° |
C4 | C4A | N | CA | 144.6° | 179.5° |
C4 | C4A | N | HN | 95.4° | 60.0° |
C5 | C4 | C4A | N | 153.1° | 90.0° |
C5 | C4 | C4A | H4A1 | 86.9° | 149.6° |
C5 | C4 | C4A | H4A2 | 34.5° | 30.5° |
C4 | C5 | C5M | C6 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 179.7° | 180.0° |
C4 | C5 | C5M | OP4 | 50.5° | 90.0° |
C4 | C5 | C5M | H5M1 | 69.5° | 149.9° |
C4 | C5 | C5M | H5M2 | 165.7° | 30.1° |
N | C4A | H4A1 | H4A2 | 118.7° | 115.9° |
C4A | N | CA | HN | 120.0° | 120.5° |
C4A | N | CA | CB | 57.0° | 177.2° |
C4A | N | CA | HA1 | 177.0° | 60.0° |
C4A | N | CA | HA2 | 62.2° | 56.5° |
H4A1 | C4A | N | CA | 24.6° | 58.5° |
H4A1 | C4A | N | HN | 144.6° | 62.0° |
H4A2 | C4A | N | CA | 96.8° | 57.1° |
H4A2 | C4A | N | HN | 23.2° | 177.6° |
C5M | C5 | C6 | H6 | 0.3° | 0.0° |
C5 | C5M | OP4 | P | 166.8° | 180.0° |
C5 | C5M | OP4 | H5M1 | 120.0° | 121.9° |
C5 | C5M | OP4 | H5M2 | 115.2° | 121.6° |
C5 | C5M | H5M1 | H5M2 | 115.9° | 122.1° |
C6 | C5 | C5M | OP4 | 129.6° | 90.0° |
C6 | C5 | C5M | H5M1 | 110.4° | 30.1° |
C6 | C5 | C5M | H5M2 | 14.4° | 149.9° |
OP2 | P | OP4 | OP1 | 121.8° | 125.7° |
OP2 | P | OP4 | OP3 | 112.4° | 126.9° |
OP2 | P | OP1 | OP3 | 119.4° | 126.5° |
OP2 | P | OP3 | HOP3 | 171.5° | 48.8° |
OP2 | P | OP1 | HOP1 | 32.9° | 48.0° |
OP2 | P | OP4 | C5M | 179.8° | 180.0° |
OP4 | P | OP1 | OP3 | 123.6° | 107.8° |
OP4 | P | OP3 | HOP3 | 77.9° | 175.5° |
OP4 | P | OP1 | HOP1 | 84.2° | 173.7° |
P | OP4 | C5M | H5M1 | 73.2° | 58.1° |
P | OP4 | C5M | H5M2 | 51.6° | 58.3° |
OP1 | P | OP3 | HOP3 | 48.9° | 77.5° |
OP1 | P | OP4 | C5M | 58.5° | 54.3° |
OP3 | P | OP1 | HOP1 | 152.3° | 78.5° |
OP3 | P | OP4 | C5M | 67.4° | 53.1° |
N | CA | CB | HA1 | 120.0° | 121.1° |
N | CA | CB | HA2 | 119.2° | 119.3° |
N | CA | HA1 | HA2 | 119.2° | 116.1° |
N | CA | CB | CG | 175.7° | 178.9° |
N | CA | CB | HB1 | 64.2° | 57.8° |
N | CA | CB | HB2 | 56.4° | 59.0° |
HN | N | CA | CB | 63.0° | 56.8° |
HN | N | CA | HA1 | 57.0° | 179.6° |
HN | N | CA | HA2 | 177.8° | 64.0° |
CB | CA | HA1 | HA2 | 119.2° | 120.8° |
CA | CB | CG | CD | 178.6° | 179.2° |
CA | CB | CG | HB1 | 120.0° | 120.7° |
CA | CB | CG | HB2 | 119.4° | 121.7° |
CA | CB | CG | HG1 | 58.6° | 57.0° |
CA | CB | CG | HG2 | 62.1° | 60.3° |
CA | CB | HB1 | HB2 | 119.4° | 118.1° |
HA1 | CA | CB | CG | 55.8° | 60.0° |
HA1 | CA | CB | HB1 | 175.8° | 178.9° |
HA1 | CA | CB | HB2 | 63.6° | 62.1° |
HA2 | CA | CB | CG | 65.1° | 59.5° |
HA2 | CA | CB | HB1 | 54.9° | 61.5° |
HA2 | CA | CB | HB2 | 175.5° | 178.4° |
CD | CG | CB | HG1 | 120.0° | 122.3° |
CD | CG | CB | HG2 | 119.3° | 120.5° |
CD | CG | HG1 | HG2 | 119.3° | 117.6° |
CD | CG | CB | HB1 | 61.4° | 60.1° |
CD | CG | CB | HB2 | 59.2° | 57.5° |
CG | CD | NE | HD1 | 120.0° | 120.8° |
CG | CD | NE | HD2 | 121.3° | 123.1° |
CG | CD | HD1 | HD2 | 121.3° | 121.8° |
CG | CD | NE | CZ | 165.1° | 179.2° |
CG | CD | NE | HNE | 14.9° | 0.7° |
CB | CG | HG1 | HG2 | 119.4° | 118.4° |
CG | CB | HB1 | HB2 | 119.4° | 119.2° |
CB | CG | CD | NE | 175.9° | 179.1° |
CB | CG | CD | HD1 | 55.9° | 60.1° |
CB | CG | CD | HD2 | 62.8° | 59.8° |
HG1 | CG | CB | HB1 | 178.6° | 177.7° |
HG1 | CG | CB | HB2 | 60.8° | 64.7° |
HG1 | CG | CD | NE | 64.1° | 58.5° |
HG1 | CG | CD | HD1 | 175.9° | 177.5° |
HG1 | CG | CD | HD2 | 57.2° | 62.6° |
HG2 | CG | CB | HB1 | 57.9° | 60.5° |
HG2 | CG | CB | HB2 | 178.5° | 178.0° |
HG2 | CG | CD | NE | 56.6° | 58.2° |
HG2 | CG | CD | HD1 | 63.4° | 60.8° |
HG2 | CG | CD | HD2 | 177.8° | 179.3° |
OP4 | C5M | H5M1 | H5M2 | 115.9° | 117.3° |
NE | CD | HD1 | HD2 | 121.3° | 115.9° |
CD | NE | CZ | HNE | 180.0° | 179.9° |
CD | NE | CZ | NH1 | 1.1° | 0.1° |
CD | NE | CZ | NH2 | 179.2° | 179.9° |
HD1 | CD | NE | CZ | 45.1° | 60.1° |
HD1 | CD | NE | HNE | 134.9° | 120.1° |
HD2 | CD | NE | CZ | 73.6° | 56.1° |
HD2 | CD | NE | HNE | 106.4° | 123.8° |
NE | CZ | NH1 | NH2 | 179.7° | 180.0° |
NE | CZ | NH2 | HNH2 | 0.2° | 0.1° |
NE | CZ | NH1 | HH11 | 180.0° | 0.1° |
NE | CZ | NH1 | HH12 | 0.0° | 180.0° |
HNE | NE | CZ | NH1 | 178.9° | 179.9° |
HNE | NE | CZ | NH2 | 0.8° | 0.1° |
NH1 | CZ | NH2 | HNH2 | 179.9° | 179.9° |
CZ | NH1 | HH11 | HH12 | 180.0° | 179.8° |
NH2 | CZ | NH1 | HH11 | 0.3° | 179.9° |
NH2 | CZ | NH1 | HH12 | 179.7° | 0.0° |